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 3g4v_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.589 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 V N 6.348 126.208 119.914 -0.089 0.000 2.453 3 V HA -0.125 3.995 4.120 0.000 0.000 0.252 3 V C 1.484 177.430 176.094 -0.247 0.000 1.068 3 V CA 2.136 64.306 62.300 -0.216 0.000 1.070 3 V CB -0.715 30.905 31.823 -0.337 0.000 0.664 3 V HN 0.938 nan 8.190 nan 0.000 0.461 4 Y N 0.477 120.742 120.300 -0.057 0.000 2.263 4 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 4 Y C 2.529 178.398 175.900 -0.050 0.000 1.130 4 Y CA 1.815 59.884 58.100 -0.052 0.000 1.179 4 Y CB -0.430 38.006 38.460 -0.041 0.000 0.998 4 Y HN 0.332 nan 8.280 nan 0.000 0.532 5 D N -0.432 120.027 120.400 0.099 0.000 2.149 5 D HA -0.108 4.532 4.640 0.000 0.000 0.201 5 D C 2.240 178.537 176.300 -0.005 0.000 0.972 5 D CA 1.218 55.241 54.000 0.039 0.000 0.835 5 D CB -0.361 40.455 40.800 0.026 0.000 0.966 5 D HN 0.328 nan 8.370 nan 0.000 0.476 6 A N 1.255 124.054 122.820 -0.035 0.000 1.902 6 A HA -0.048 4.273 4.320 0.000 0.000 0.217 6 A C 2.330 179.865 177.584 -0.082 0.000 1.181 6 A CA 2.047 54.044 52.037 -0.067 0.000 0.623 6 A CB -0.652 18.289 19.000 -0.098 0.000 0.818 6 A HN 0.225 nan 8.150 nan 0.000 0.443 7 A N -0.235 122.529 122.820 -0.093 0.000 1.972 7 A HA 0.185 4.506 4.320 0.000 0.000 0.219 7 A C 2.364 179.914 177.584 -0.057 0.000 1.169 7 A CA 1.831 53.810 52.037 -0.097 0.000 0.635 7 A CB -0.811 18.125 19.000 -0.105 0.000 0.810 7 A HN 1.075 nan 8.150 nan 0.000 0.446 8 A N -1.355 121.449 122.820 -0.025 0.000 2.121 8 A HA -0.098 4.222 4.320 0.000 0.000 0.218 8 A C 1.941 179.506 177.584 -0.031 0.000 1.154 8 A CA 1.156 53.183 52.037 -0.016 0.000 0.679 8 A CB -0.310 18.691 19.000 0.001 0.000 0.795 8 A HN 0.492 nan 8.150 nan 0.000 0.458 9 Q N -0.530 119.244 119.800 -0.043 0.000 2.488 9 Q HA 0.073 4.413 4.340 0.000 0.000 0.211 9 Q C 0.069 176.032 176.000 -0.061 0.000 0.967 9 Q CA 0.447 56.221 55.803 -0.047 0.000 0.926 9 Q CB -0.125 28.583 28.738 -0.049 0.000 0.992 9 Q HN 0.637 nan 8.270 nan 0.000 0.506 10 L N 2.733 123.913 121.223 -0.072 0.000 2.399 10 L HA 0.095 4.436 4.340 0.000 0.000 0.257 10 L C 0.783 177.612 176.870 -0.068 0.000 1.236 10 L CA -0.426 54.361 54.840 -0.088 0.000 1.144 10 L CB -0.337 41.655 42.059 -0.112 0.000 1.379 10 L HN 0.028 nan 8.230 nan 0.000 0.414 11 T N -2.246 112.273 114.554 -0.058 0.000 2.726 11 T HA 0.257 4.607 4.350 0.000 0.000 0.294 11 T C 1.540 176.213 174.700 -0.045 0.000 1.013 11 T CA -0.025 62.048 62.100 -0.044 0.000 0.996 11 T CB 1.430 70.276 68.868 -0.037 0.000 1.016 11 T HN 0.390 nan 8.240 nan 0.000 0.529 12 A N 0.818 123.619 122.820 -0.032 0.000 1.917 12 A HA -0.151 4.169 4.320 0.000 0.000 0.219 12 A C 2.067 179.635 177.584 -0.027 0.000 1.182 12 A CA 1.968 53.990 52.037 -0.025 0.000 0.633 12 A CB -1.126 17.865 19.000 -0.015 0.000 0.819 12 A HN 0.913 nan 8.150 nan 0.000 0.448 13 D N -0.307 120.075 120.400 -0.030 0.000 2.117 13 D HA -0.095 4.545 4.640 0.000 0.000 0.197 13 D C 2.104 178.375 176.300 -0.049 0.000 0.987 13 D CA 1.481 55.461 54.000 -0.033 0.000 0.829 13 D CB -0.560 40.218 40.800 -0.037 0.000 0.961 13 D HN 0.257 nan 8.370 nan 0.000 0.460 14 V N 1.370 121.246 119.914 -0.065 0.000 2.295 14 V HA -0.227 3.893 4.120 0.000 0.000 0.246 14 V C 2.376 178.403 176.094 -0.111 0.000 1.049 14 V CA 1.541 63.784 62.300 -0.094 0.000 1.024 14 V CB -0.384 31.376 31.823 -0.105 0.000 0.648 14 V HN 0.160 nan 8.190 nan 0.000 0.447 15 K N 0.022 120.365 120.400 -0.095 0.000 2.097 15 K HA -0.244 4.076 4.320 0.000 0.000 0.206 15 K C 2.245 178.815 176.600 -0.049 0.000 1.049 15 K CA 1.520 57.749 56.287 -0.096 0.000 0.933 15 K CB -0.195 32.263 32.500 -0.070 0.000 0.717 15 K HN 0.218 nan 8.250 nan 0.000 0.442 16 K N 1.553 121.945 120.400 -0.014 0.000 2.026 16 K HA -0.138 4.183 4.320 0.000 0.000 0.208 16 K C 1.485 178.138 176.600 0.088 0.000 1.048 16 K CA 1.726 58.034 56.287 0.035 0.000 0.929 16 K CB -0.130 32.392 32.500 0.037 0.000 0.713 16 K HN 0.038 nan 8.250 nan 0.000 0.439 17 D N 0.185 120.629 120.400 0.073 0.000 2.178 17 D HA -0.125 4.515 4.640 0.000 0.000 0.201 17 D C 1.887 178.330 176.300 0.239 0.000 0.980 17 D CA 0.910 55.030 54.000 0.199 0.000 0.842 17 D CB -0.013 40.789 40.800 0.003 0.000 0.948 17 D HN 0.217 nan 8.370 nan 0.000 0.472 18 L N 0.389 121.611 121.223 -0.002 0.000 2.027 18 L HA -0.113 4.228 4.340 0.000 0.000 0.206 18 L C 2.652 179.586 176.870 0.106 0.000 1.074 18 L CA 1.082 55.824 54.840 -0.163 0.000 0.745 18 L CB -0.241 41.525 42.059 -0.489 0.000 0.898 18 L HN -0.070 nan 8.230 nan 0.000 0.433 19 R N -0.034 120.521 120.500 0.093 0.000 2.073 19 R HA -0.154 4.186 4.340 0.000 0.000 0.234 19 R C 1.984 178.413 176.300 0.215 0.000 1.134 19 R CA 1.597 57.800 56.100 0.172 0.000 0.952 19 R CB -0.486 29.880 30.300 0.111 0.000 0.850 19 R HN 0.363 nan 8.270 nan 0.000 0.433 20 D N 0.459 120.977 120.400 0.197 0.000 2.104 20 D HA -0.151 4.489 4.640 0.000 0.000 0.194 20 D C 2.083 178.441 176.300 0.098 0.000 0.994 20 D CA 2.056 56.170 54.000 0.190 0.000 0.830 20 D CB -0.305 40.663 40.800 0.280 0.000 0.959 20 D HN 0.250 nan 8.370 nan 0.000 0.452 21 S N -0.368 115.353 115.700 0.034 0.000 2.406 21 S HA -0.141 4.330 4.470 0.000 0.000 0.228 21 S C 2.025 176.540 174.600 -0.142 0.000 1.020 21 S CA 0.357 58.297 58.200 -0.433 0.000 0.965 21 S CB -0.914 62.052 63.200 -0.390 0.000 0.798 21 S HN 0.513 nan 8.310 nan 0.000 0.488 22 W N 2.917 124.232 121.300 0.025 0.000 2.402 22 W HA -0.041 4.619 4.660 0.000 0.000 0.286 22 W C 2.097 178.601 176.519 -0.025 0.000 1.221 22 W CA 1.396 58.778 57.345 0.062 0.000 1.257 22 W CB -0.155 29.423 29.460 0.196 0.000 1.120 22 W HN 0.405 nan 8.180 nan 0.000 0.551 23 K N 0.474 120.854 120.400 -0.033 0.000 2.103 23 K HA -0.203 4.117 4.320 0.000 0.000 0.207 23 K C 1.671 178.141 176.600 -0.217 0.000 1.048 23 K CA 1.945 58.161 56.287 -0.118 0.000 0.930 23 K CB -0.298 32.205 32.500 0.005 0.000 0.716 23 K HN 0.060 nan 8.250 nan 0.000 0.444 24 V N 0.853 120.650 119.914 -0.196 0.000 2.300 24 V HA -0.186 3.934 4.120 0.000 0.000 0.241 24 V C 2.234 178.150 176.094 -0.297 0.000 1.034 24 V CA 1.223 63.420 62.300 -0.172 0.000 1.021 24 V CB -0.306 31.507 31.823 -0.015 0.000 0.662 24 V HN 0.195 nan 8.190 nan 0.000 0.458 25 I N 1.676 122.002 120.570 -0.406 0.000 2.202 25 I HA -0.112 4.058 4.170 0.000 0.000 0.242 25 I C 2.544 178.240 176.117 -0.701 0.000 1.091 25 I CA 1.884 62.906 61.300 -0.463 0.000 1.368 25 I CB -1.282 36.460 38.000 -0.430 0.000 1.058 25 I HN 0.306 nan 8.210 nan 0.000 0.410 26 G N -0.318 107.729 108.800 -1.256 0.000 2.498 26 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 26 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 26 G C 1.728 176.150 174.900 -0.796 0.000 1.119 26 G CA 1.059 45.156 45.100 -1.673 0.000 0.766 26 G HN 0.525 nan 8.290 nan 0.000 0.552 27 S N -0.587 114.789 115.700 -0.540 0.000 2.447 27 S HA -0.045 4.425 4.470 0.000 0.000 0.233 27 S C 0.863 175.319 174.600 -0.240 0.000 1.006 27 S CA 1.046 59.059 58.200 -0.311 0.000 0.957 27 S CB 0.172 63.240 63.200 -0.221 0.000 0.773 27 S HN 0.251 nan 8.310 nan 0.000 0.507 28 D N 0.595 120.835 120.400 -0.266 0.000 2.441 28 D HA 0.354 4.994 4.640 0.000 0.000 0.287 28 D C 0.653 176.829 176.300 -0.207 0.000 1.198 28 D CA -0.476 53.411 54.000 -0.188 0.000 0.894 28 D CB 0.616 41.329 40.800 -0.146 0.000 1.070 28 D HN 0.104 nan 8.370 nan 0.000 0.499 29 K N 1.051 121.323 120.400 -0.214 0.000 2.057 29 K HA -0.152 4.168 4.320 0.000 0.000 0.207 29 K C 1.741 178.270 176.600 -0.118 0.000 1.049 29 K CA 0.853 57.018 56.287 -0.203 0.000 0.931 29 K CB 0.305 32.656 32.500 -0.250 0.000 0.714 29 K HN 0.202 nan 8.250 nan 0.000 0.440 30 K N 0.685 121.041 120.400 -0.074 0.000 2.025 30 K HA -0.113 4.207 4.320 0.000 0.000 0.207 30 K C 2.197 178.766 176.600 -0.052 0.000 1.049 30 K CA 1.516 57.780 56.287 -0.039 0.000 0.933 30 K CB -0.231 32.260 32.500 -0.015 0.000 0.714 30 K HN 0.198 nan 8.250 nan 0.000 0.438 31 G N 0.968 109.727 108.800 -0.068 0.000 2.434 31 G HA2 -0.231 3.729 3.960 0.000 0.000 0.214 31 G HA3 -0.231 3.729 3.960 0.000 0.000 0.214 31 G C 1.296 176.145 174.900 -0.085 0.000 1.202 31 G CA 0.697 45.756 45.100 -0.069 0.000 0.788 31 G HN 0.294 nan 8.290 nan 0.000 0.539 32 N N 1.208 119.838 118.700 -0.117 0.000 2.331 32 N HA -0.053 4.688 4.740 0.000 0.000 0.180 32 N C 2.275 177.708 175.510 -0.129 0.000 1.019 32 N CA 1.066 54.035 53.050 -0.136 0.000 0.881 32 N CB -0.435 37.940 38.487 -0.186 0.000 0.972 32 N HN 0.331 nan 8.380 nan 0.000 0.435 33 G N 0.758 109.490 108.800 -0.114 0.000 2.404 33 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 33 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 33 G C 1.660 176.509 174.900 -0.084 0.000 1.174 33 G CA 0.524 45.565 45.100 -0.099 0.000 0.780 33 G HN 0.178 nan 8.290 nan 0.000 0.537 34 V N 1.530 121.409 119.914 -0.059 0.000 2.427 34 V HA -0.058 4.062 4.120 0.000 0.000 0.248 34 V C 3.281 179.336 176.094 -0.065 0.000 1.051 34 V CA 1.768 64.045 62.300 -0.038 0.000 1.048 34 V CB -0.662 31.153 31.823 -0.013 0.000 0.666 34 V HN 0.461 nan 8.190 nan 0.000 0.456 35 A N 0.138 122.911 122.820 -0.078 0.000 1.902 35 A HA -0.200 4.120 4.320 0.000 0.000 0.217 35 A C 2.167 179.679 177.584 -0.120 0.000 1.181 35 A CA 2.095 54.080 52.037 -0.085 0.000 0.623 35 A CB -0.543 18.405 19.000 -0.086 0.000 0.818 35 A HN 0.465 nan 8.150 nan 0.000 0.443 36 L N -0.936 120.200 121.223 -0.144 0.000 2.017 36 L HA -0.163 4.178 4.340 0.000 0.000 0.208 36 L C 2.353 179.068 176.870 -0.259 0.000 1.073 36 L CA 2.140 56.869 54.840 -0.184 0.000 0.745 36 L CB -0.474 41.476 42.059 -0.183 0.000 0.894 36 L HN 0.291 nan 8.230 nan 0.000 0.432 37 M N -0.486 118.944 119.600 -0.283 0.000 2.086 37 M HA -0.135 4.346 4.480 0.000 0.000 0.261 37 M C 2.361 178.260 176.300 -0.668 0.000 1.067 37 M CA 2.184 57.159 55.300 -0.541 0.000 1.116 37 M CB -1.898 30.500 32.600 -0.336 0.000 1.348 37 M HN 0.594 nan 8.290 nan 0.000 0.407 38 T N -2.618 111.800 114.554 -0.228 0.000 2.788 38 T HA -0.100 4.250 4.350 0.000 0.000 0.268 38 T C 1.786 176.436 174.700 -0.082 0.000 1.044 38 T CA 1.940 64.023 62.100 -0.028 0.000 1.139 38 T CB -0.940 67.944 68.868 0.026 0.000 0.867 38 T HN 0.284 nan 8.240 nan 0.000 0.454 39 T N 2.325 116.794 114.554 -0.141 0.000 2.746 39 T HA 0.035 4.385 4.350 0.000 0.000 0.267 39 T C 1.787 176.405 174.700 -0.136 0.000 1.039 39 T CA 1.206 63.241 62.100 -0.109 0.000 1.142 39 T CB -0.528 68.275 68.868 -0.110 0.000 0.866 39 T HN 0.272 nan 8.240 nan 0.000 0.444 40 L N 0.724 121.783 121.223 -0.275 0.000 2.017 40 L HA -0.009 4.331 4.340 0.000 0.000 0.208 40 L C 1.864 178.636 176.870 -0.163 0.000 1.073 40 L CA 1.857 56.524 54.840 -0.288 0.000 0.745 40 L CB -0.910 40.850 42.059 -0.498 0.000 0.894 40 L HN 0.135 nan 8.230 nan 0.000 0.432 41 F N 0.066 119.974 119.950 -0.070 0.000 2.234 41 F HA -0.002 4.525 4.527 0.000 0.000 0.299 41 F C 2.528 178.312 175.800 -0.026 0.000 1.087 41 F CA 0.800 58.769 58.000 -0.051 0.000 1.340 41 F CB -1.637 37.309 39.000 -0.089 0.000 1.031 41 F HN 0.214 nan 8.300 nan 0.000 0.500 42 A N -0.032 122.866 122.820 0.131 0.000 1.897 42 A HA -0.115 4.205 4.320 0.000 0.000 0.215 42 A C 1.867 179.480 177.584 0.048 0.000 1.181 42 A CA 1.838 53.919 52.037 0.072 0.000 0.620 42 A CB -0.634 18.388 19.000 0.037 0.000 0.821 42 A HN 0.243 nan 8.150 nan 0.000 0.443 43 D N -0.423 119.993 120.400 0.027 0.000 2.305 43 D HA 0.022 4.662 4.640 0.000 0.000 0.206 43 D C -0.325 175.998 176.300 0.039 0.000 0.974 43 D CA 0.673 54.686 54.000 0.021 0.000 0.871 43 D CB -0.189 40.612 40.800 0.001 0.000 0.947 43 D HN 0.436 nan 8.370 nan 0.000 0.516 44 N N 0.584 119.320 118.700 0.060 0.000 2.790 44 N HA 0.143 4.884 4.740 0.000 0.000 0.256 44 N C 0.465 176.055 175.510 0.133 0.000 1.409 44 N CA -0.114 52.988 53.050 0.087 0.000 0.799 44 N CB 1.208 39.747 38.487 0.088 0.000 1.170 44 N HN -0.088 nan 8.380 nan 0.000 0.507 45 Q N 0.512 120.375 119.800 0.105 0.000 2.291 45 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 45 Q C 1.439 177.495 176.000 0.093 0.000 0.976 45 Q CA 0.939 56.803 55.803 0.102 0.000 0.875 45 Q CB 0.137 28.910 28.738 0.057 0.000 0.927 45 Q HN 0.616 nan 8.270 nan 0.000 0.450 46 E N 0.628 120.881 120.200 0.088 0.000 2.478 46 E HA -0.121 4.229 4.350 0.000 0.000 0.198 46 E C 1.418 178.067 176.600 0.080 0.000 1.046 46 E CA 1.518 57.953 56.400 0.058 0.000 0.870 46 E CB -0.112 29.621 29.700 0.054 0.000 0.818 46 E HN 0.355 nan 8.360 nan 0.000 0.527 47 T N -1.647 113.035 114.554 0.213 0.000 3.057 47 T HA 0.190 4.540 4.350 0.000 0.000 0.254 47 T C 2.074 177.059 174.700 0.476 0.000 1.094 47 T CA -0.045 62.296 62.100 0.403 0.000 1.088 47 T CB -0.429 68.750 68.868 0.518 0.000 0.934 47 T HN 0.097 nan 8.240 nan 0.000 0.497 48 I N 1.968 122.731 120.570 0.322 0.000 2.315 48 I HA -0.094 4.077 4.170 0.000 0.000 0.251 48 I C 2.875 179.066 176.117 0.123 0.000 1.125 48 I CA 1.344 62.762 61.300 0.198 0.000 1.392 48 I CB -0.715 37.267 38.000 -0.029 0.000 1.065 48 I HN 0.464 nan 8.210 nan 0.000 0.424 49 G N 0.101 108.889 108.800 -0.020 0.000 2.432 49 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 49 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 49 G C 1.343 176.175 174.900 -0.113 0.000 1.135 49 G CA 0.537 45.560 45.100 -0.128 0.000 0.767 49 G HN 0.315 nan 8.290 nan 0.000 0.550 50 Y N -0.313 119.982 120.300 -0.008 0.000 2.421 50 Y HA 0.126 4.676 4.550 0.001 0.000 0.292 50 Y C 1.273 176.959 175.900 -0.358 0.000 1.136 50 Y CA 0.069 58.041 58.100 -0.212 0.000 1.255 50 Y CB -0.285 37.959 38.460 -0.359 0.000 0.991 50 Y HN 0.184 nan 8.280 nan 0.000 0.552 51 F N -0.038 119.989 119.950 0.127 0.000 2.898 51 F HA 0.239 4.766 4.527 0.000 0.000 0.290 51 F C 1.676 177.443 175.800 -0.054 0.000 1.195 51 F CA -0.516 57.496 58.000 0.019 0.000 1.387 51 F CB -0.247 38.753 39.000 -0.001 0.000 0.976 51 F HN -0.129 nan 8.300 nan 0.000 0.510 52 K N 1.007 121.444 120.400 0.061 0.000 2.063 52 K HA -0.221 4.100 4.320 0.000 0.000 0.208 52 K C 2.429 179.040 176.600 0.018 0.000 1.048 52 K CA 1.404 57.701 56.287 0.018 0.000 0.928 52 K CB -0.003 32.496 32.500 -0.002 0.000 0.713 52 K HN 0.273 nan 8.250 nan 0.000 0.442 53 R N 0.632 121.149 120.500 0.028 0.000 2.120 53 R HA -0.088 4.252 4.340 0.000 0.000 0.234 53 R C 1.938 178.257 176.300 0.031 0.000 1.123 53 R CA 1.127 57.243 56.100 0.027 0.000 0.975 53 R CB -0.150 30.169 30.300 0.031 0.000 0.866 53 R HN 0.254 nan 8.270 nan 0.000 0.446 54 L N 0.060 121.308 121.223 0.043 0.000 2.551 54 L HA 0.079 4.419 4.340 0.000 0.000 0.228 54 L C 1.416 178.283 176.870 -0.005 0.000 1.153 54 L CA 0.524 55.381 54.840 0.027 0.000 0.851 54 L CB -0.503 41.572 42.059 0.025 0.000 0.959 54 L HN 0.565 nan 8.230 nan 0.000 0.451 55 G N 0.548 109.339 108.800 -0.016 0.000 2.498 55 G HA2 -0.340 3.621 3.960 0.000 0.000 0.245 55 G HA3 -0.340 3.621 3.960 0.000 0.000 0.245 55 G C -0.318 174.542 174.900 -0.066 0.000 1.204 55 G CA 0.047 45.128 45.100 -0.031 0.000 0.933 55 G HN 0.281 nan 8.290 nan 0.000 0.574 56 D N 1.369 121.732 120.400 -0.061 0.000 2.402 56 D HA 0.375 5.016 4.640 0.000 0.000 0.235 56 D C 1.957 178.195 176.300 -0.104 0.000 1.226 56 D CA 0.544 54.495 54.000 -0.081 0.000 0.918 56 D CB 0.690 41.459 40.800 -0.052 0.000 1.043 56 D HN 1.127 nan 8.370 nan 0.000 0.506 57 V N 1.951 121.749 119.914 -0.194 0.000 2.913 57 V HA -0.134 3.986 4.120 0.000 0.000 0.260 57 V C 1.900 177.922 176.094 -0.121 0.000 1.098 57 V CA 1.514 63.671 62.300 -0.237 0.000 1.121 57 V CB -0.976 30.427 31.823 -0.699 0.000 0.714 57 V HN 0.505 nan 8.190 nan 0.000 0.487 58 S N 0.196 115.834 115.700 -0.103 0.000 2.507 58 S HA -0.169 4.301 4.470 0.000 0.000 0.235 58 S C 1.782 176.371 174.600 -0.018 0.000 0.988 58 S CA 1.265 59.439 58.200 -0.043 0.000 0.944 58 S CB -0.603 62.572 63.200 -0.042 0.000 0.762 58 S HN 0.765 nan 8.310 nan 0.000 0.526 59 Q N 0.965 120.751 119.800 -0.023 0.000 2.435 59 Q HA 0.253 4.593 4.340 0.000 0.000 0.207 59 Q C 1.766 177.769 176.000 0.005 0.000 0.956 59 Q CA 0.221 56.019 55.803 -0.009 0.000 0.917 59 Q CB -0.465 28.266 28.738 -0.012 0.000 0.997 59 Q HN 0.716 nan 8.270 nan 0.000 0.497 60 G N 1.773 110.583 108.800 0.016 0.000 2.651 60 G HA2 -0.475 3.485 3.960 0.000 0.000 0.315 60 G HA3 -0.475 3.485 3.960 0.000 0.000 0.315 60 G C 0.708 175.625 174.900 0.028 0.000 1.258 60 G CA 0.732 45.851 45.100 0.032 0.000 1.002 60 G HN 0.343 nan 8.290 nan 0.000 0.551 61 M N 1.470 121.081 119.600 0.019 0.000 2.267 61 M HA 0.194 4.674 4.480 0.000 0.000 0.263 61 M C 2.656 178.965 176.300 0.015 0.000 1.063 61 M CA 2.743 58.052 55.300 0.015 0.000 1.090 61 M CB -0.650 31.954 32.600 0.006 0.000 1.392 61 M HN 1.211 nan 8.290 nan 0.000 0.422 62 A N -0.359 122.468 122.820 0.011 0.000 2.209 62 A HA -0.010 4.310 4.320 0.000 0.000 0.212 62 A C 1.084 178.674 177.584 0.012 0.000 1.158 62 A CA 0.474 52.517 52.037 0.009 0.000 0.742 62 A CB -0.879 18.124 19.000 0.004 0.000 0.790 62 A HN 0.569 nan 8.150 nan 0.000 0.472 63 N N 0.806 119.516 118.700 0.016 0.000 2.437 63 N HA 0.052 4.792 4.740 0.000 0.000 0.243 63 N C -0.432 175.097 175.510 0.031 0.000 1.041 63 N CA -0.223 52.838 53.050 0.018 0.000 0.940 63 N CB 0.603 39.098 38.487 0.013 0.000 1.133 63 N HN 0.139 nan 8.380 nan 0.000 0.506 64 D N 3.366 123.784 120.400 0.030 0.000 2.116 64 D HA -0.190 4.450 4.640 0.000 0.000 0.193 64 D C 1.236 177.570 176.300 0.056 0.000 0.998 64 D CA 1.520 55.543 54.000 0.038 0.000 0.836 64 D CB 0.397 41.215 40.800 0.031 0.000 0.951 64 D HN 0.600 nan 8.370 nan 0.000 0.449 65 K N 0.012 120.445 120.400 0.055 0.000 2.032 65 K HA -0.152 4.169 4.320 0.000 0.000 0.209 65 K C 2.116 178.784 176.600 0.114 0.000 1.048 65 K CA 0.548 56.881 56.287 0.076 0.000 0.927 65 K CB -0.250 32.285 32.500 0.057 0.000 0.712 65 K HN 0.035 nan 8.250 nan 0.000 0.441 66 L N 1.393 122.672 121.223 0.094 0.000 2.056 66 L HA -0.133 4.208 4.340 0.000 0.000 0.207 66 L C 2.303 179.265 176.870 0.153 0.000 1.078 66 L CA 1.590 56.508 54.840 0.129 0.000 0.749 66 L CB -0.369 41.745 42.059 0.091 0.000 0.901 66 L HN 0.027 nan 8.230 nan 0.000 0.433 67 R N -0.808 119.752 120.500 0.100 0.000 2.081 67 R HA -0.104 4.236 4.340 0.000 0.000 0.235 67 R C 2.180 178.535 176.300 0.091 0.000 1.131 67 R CA 1.345 57.493 56.100 0.079 0.000 0.960 67 R CB -0.733 29.598 30.300 0.052 0.000 0.856 67 R HN 0.535 nan 8.270 nan 0.000 0.436 68 G N -0.764 108.098 108.800 0.103 0.000 2.422 68 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 68 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 68 G C 1.231 176.207 174.900 0.127 0.000 1.146 68 G CA 1.257 46.419 45.100 0.102 0.000 0.769 68 G HN 0.514 nan 8.290 nan 0.000 0.547 69 H N 0.873 119.992 119.070 0.081 0.000 2.326 69 H HA 0.006 4.563 4.556 0.001 0.000 0.301 69 H C 2.743 178.120 175.328 0.082 0.000 1.081 69 H CA 1.998 58.106 56.048 0.099 0.000 1.334 69 H CB -0.102 29.738 29.762 0.130 0.000 1.385 69 H HN 0.265 nan 8.280 nan 0.000 0.504 70 S N 0.150 115.880 115.700 0.050 0.000 2.359 70 S HA -0.142 4.329 4.470 0.000 0.000 0.224 70 S C 2.283 176.847 174.600 -0.059 0.000 1.035 70 S CA 1.470 59.651 58.200 -0.032 0.000 1.018 70 S CB -0.284 62.937 63.200 0.034 0.000 0.876 70 S HN 0.408 nan 8.310 nan 0.000 0.448 71 I N 1.374 121.950 120.570 0.010 0.000 2.179 71 I HA -0.196 3.974 4.170 0.000 0.000 0.242 71 I C 2.504 178.705 176.117 0.140 0.000 1.088 71 I CA 1.235 62.575 61.300 0.067 0.000 1.357 71 I CB -0.914 37.161 38.000 0.125 0.000 1.051 71 I HN 0.283 nan 8.210 nan 0.000 0.409 72 T N 1.479 116.089 114.554 0.094 0.000 2.720 72 T HA -0.210 4.140 4.350 0.000 0.000 0.268 72 T C 1.968 176.674 174.700 0.011 0.000 1.037 72 T CA 1.350 63.516 62.100 0.110 0.000 1.144 72 T CB -0.408 68.481 68.868 0.035 0.000 0.864 72 T HN 0.350 nan 8.240 nan 0.000 0.444 73 L N 0.397 121.526 121.223 -0.157 0.000 2.042 73 L HA -0.110 4.230 4.340 0.000 0.000 0.210 73 L C 2.272 179.040 176.870 -0.169 0.000 1.076 73 L CA 1.430 56.138 54.840 -0.221 0.000 0.749 73 L CB -0.347 41.549 42.059 -0.273 0.000 0.893 73 L HN 0.189 nan 8.230 nan 0.000 0.432 74 M N -1.278 118.262 119.600 -0.100 0.000 2.279 74 M HA -0.204 4.277 4.480 0.000 0.000 0.264 74 M C 2.014 178.248 176.300 -0.109 0.000 1.062 74 M CA 1.545 56.813 55.300 -0.053 0.000 1.099 74 M CB -1.084 31.460 32.600 -0.093 0.000 1.394 74 M HN 0.325 nan 8.290 nan 0.000 0.426 75 Y N -0.036 120.251 120.300 -0.022 0.000 2.519 75 Y HA 0.080 4.630 4.550 0.001 0.000 0.287 75 Y C 2.436 178.241 175.900 -0.158 0.000 1.128 75 Y CA 0.919 59.008 58.100 -0.018 0.000 1.282 75 Y CB -0.572 37.893 38.460 0.009 0.000 1.027 75 Y HN 0.235 nan 8.280 nan 0.000 0.551 76 A N -0.243 122.427 122.820 -0.249 0.000 1.898 76 A HA -0.071 4.250 4.320 0.000 0.000 0.214 76 A C 2.116 179.121 177.584 -0.965 0.000 1.183 76 A CA 1.069 52.665 52.037 -0.736 0.000 0.622 76 A CB -0.828 17.413 19.000 -1.265 0.000 0.824 76 A HN 0.421 nan 8.150 nan 0.000 0.444 77 L N -0.790 120.034 121.223 -0.665 0.000 2.093 77 L HA -0.207 4.133 4.340 0.000 0.000 0.208 77 L C 2.818 179.258 176.870 -0.716 0.000 1.085 77 L CA 1.627 56.099 54.840 -0.613 0.000 0.755 77 L CB -0.445 41.336 42.059 -0.463 0.000 0.904 77 L HN 0.501 nan 8.230 nan 0.000 0.435 78 Q N 0.737 120.238 119.800 -0.499 0.000 2.084 78 Q HA -0.229 4.112 4.340 0.000 0.000 0.202 78 Q C 1.978 177.881 176.000 -0.161 0.000 0.978 78 Q CA 1.795 57.445 55.803 -0.255 0.000 0.844 78 Q CB -0.271 28.544 28.738 0.129 0.000 0.898 78 Q HN 0.324 nan 8.270 nan 0.000 0.426 79 N N -0.523 118.092 118.700 -0.142 0.000 2.043 79 N HA -0.156 4.584 4.740 0.000 0.000 0.193 79 N C 1.386 176.928 175.510 0.053 0.000 1.037 79 N CA 1.593 54.629 53.050 -0.023 0.000 0.851 79 N CB -0.373 38.123 38.487 0.014 0.000 1.027 79 N HN 0.253 nan 8.380 nan 0.000 0.422 80 F N 1.518 121.427 119.950 -0.068 0.000 2.095 80 F HA -0.129 4.399 4.527 0.000 0.000 0.298 80 F C 2.419 178.115 175.800 -0.174 0.000 1.104 80 F CA 0.392 58.327 58.000 -0.108 0.000 1.232 80 F CB -1.036 37.879 39.000 -0.140 0.000 0.987 80 F HN 0.037 nan 8.300 nan 0.000 0.475 81 I N 0.340 120.857 120.570 -0.089 0.000 2.151 81 I HA -0.284 3.886 4.170 0.000 0.000 0.243 81 I C 1.964 178.043 176.117 -0.063 0.000 1.080 81 I CA 1.633 62.825 61.300 -0.182 0.000 1.339 81 I CB -1.324 36.435 38.000 -0.403 0.000 1.039 81 I HN 0.125 nan 8.210 nan 0.000 0.409 82 D N 0.412 120.800 120.400 -0.021 0.000 2.310 82 D HA -0.139 4.502 4.640 0.000 0.000 0.212 82 D C 1.890 178.210 176.300 0.032 0.000 0.965 82 D CA 0.757 54.773 54.000 0.026 0.000 0.879 82 D CB -0.029 40.803 40.800 0.052 0.000 0.921 82 D HN 0.412 nan 8.370 nan 0.000 0.510 83 Q N -0.198 119.626 119.800 0.040 0.000 2.319 83 Q HA 0.175 4.515 4.340 0.000 0.000 0.202 83 Q C 2.262 178.265 176.000 0.004 0.000 0.896 83 Q CA -0.148 55.678 55.803 0.039 0.000 0.942 83 Q CB 0.298 29.081 28.738 0.075 0.000 1.083 83 Q HN 0.369 nan 8.270 nan 0.000 0.510 84 L N 0.662 121.875 121.223 -0.018 0.000 2.127 84 L HA -0.217 4.124 4.340 0.000 0.000 0.211 84 L C 1.511 178.363 176.870 -0.029 0.000 1.089 84 L CA 1.200 56.013 54.840 -0.045 0.000 0.757 84 L CB -0.296 41.723 42.059 -0.067 0.000 0.899 84 L HN 0.143 nan 8.230 nan 0.000 0.434 85 D N -0.332 120.061 120.400 -0.011 0.000 2.219 85 D HA -0.110 4.531 4.640 0.000 0.000 0.205 85 D C 0.907 177.206 176.300 -0.001 0.000 0.970 85 D CA 0.970 54.968 54.000 -0.004 0.000 0.851 85 D CB -0.068 40.735 40.800 0.006 0.000 0.943 85 D HN 0.181 nan 8.370 nan 0.000 0.488 86 N N 0.261 118.962 118.700 0.002 0.000 2.569 86 N HA 0.093 4.834 4.740 0.000 0.000 0.254 86 N C -2.017 173.496 175.510 0.006 0.000 1.004 86 N CA -1.720 51.335 53.050 0.008 0.000 0.904 86 N CB 2.229 40.725 38.487 0.015 0.000 1.165 86 N HN -0.172 nan 8.380 nan 0.000 0.513 87 P HA -0.097 nan 4.420 nan 0.000 0.219 87 P C 0.412 177.730 177.300 0.029 0.000 1.146 87 P CA 1.014 64.117 63.100 0.005 0.000 0.808 87 P CB 0.719 32.434 31.700 0.025 0.000 0.779 88 D N 0.090 120.523 120.400 0.056 0.000 2.149 88 D HA -0.109 4.532 4.640 0.000 0.000 0.201 88 D C 1.434 177.760 176.300 0.042 0.000 0.972 88 D CA 1.031 55.081 54.000 0.084 0.000 0.835 88 D CB -0.220 40.624 40.800 0.074 0.000 0.966 88 D HN 0.177 nan 8.370 nan 0.000 0.476 89 D N 0.378 120.794 120.400 0.027 0.000 2.213 89 D HA -0.069 4.572 4.640 0.000 0.000 0.205 89 D C 2.177 178.489 176.300 0.020 0.000 0.961 89 D CA 0.062 54.076 54.000 0.024 0.000 0.853 89 D CB -0.109 40.709 40.800 0.029 0.000 0.967 89 D HN 0.124 nan 8.370 nan 0.000 0.496 90 L N 0.859 122.081 121.223 -0.002 0.000 2.046 90 L HA -0.123 4.217 4.340 0.000 0.000 0.208 90 L C 2.139 178.959 176.870 -0.083 0.000 1.077 90 L CA 1.371 56.195 54.840 -0.027 0.000 0.747 90 L CB -0.547 41.467 42.059 -0.076 0.000 0.896 90 L HN -0.157 nan 8.230 nan 0.000 0.432 91 V N -0.106 119.734 119.914 -0.124 0.000 2.343 91 V HA -0.355 3.765 4.120 0.000 0.000 0.247 91 V C 2.903 178.916 176.094 -0.134 0.000 1.051 91 V CA 1.774 63.943 62.300 -0.217 0.000 1.036 91 V CB -1.028 30.573 31.823 -0.370 0.000 0.654 91 V HN 0.865 nan 8.190 nan 0.000 0.451 92 C N 0.498 119.764 119.300 -0.057 0.000 2.432 92 C HA -0.022 4.438 4.460 0.000 0.000 0.280 92 C C 2.615 177.596 174.990 -0.015 0.000 1.353 92 C CA 0.683 59.684 59.018 -0.029 0.000 1.766 92 C CB -1.500 26.237 27.740 -0.005 0.000 1.924 92 C HN 0.494 nan 8.230 nan 0.000 0.509 93 V N 0.169 120.103 119.914 0.034 0.000 2.488 93 V HA 0.006 4.126 4.120 0.000 0.000 0.246 93 V C 2.434 178.667 176.094 0.232 0.000 1.046 93 V CA 1.843 64.207 62.300 0.107 0.000 1.053 93 V CB -1.372 30.597 31.823 0.244 0.000 0.679 93 V HN 0.390 nan 8.190 nan 0.000 0.458 94 V N 1.162 121.164 119.914 0.146 0.000 2.295 94 V HA -0.250 3.870 4.120 0.000 0.000 0.246 94 V C 2.828 178.953 176.094 0.051 0.000 1.049 94 V CA 2.636 64.969 62.300 0.055 0.000 1.024 94 V CB -0.833 30.834 31.823 -0.260 0.000 0.648 94 V HN 0.628 nan 8.190 nan 0.000 0.447 95 E N -0.276 119.905 120.200 -0.032 0.000 2.153 95 E HA -0.230 4.121 4.350 0.000 0.000 0.194 95 E C 2.284 178.877 176.600 -0.011 0.000 0.988 95 E CA 0.840 57.215 56.400 -0.042 0.000 0.811 95 E CB -0.160 29.500 29.700 -0.066 0.000 0.746 95 E HN 0.374 nan 8.360 nan 0.000 0.466 96 K N 0.923 121.300 120.400 -0.037 0.000 2.026 96 K HA -0.137 4.183 4.320 0.000 0.000 0.208 96 K C 1.803 178.355 176.600 -0.080 0.000 1.048 96 K CA 1.277 57.490 56.287 -0.123 0.000 0.929 96 K CB -0.242 32.093 32.500 -0.276 0.000 0.713 96 K HN 0.070 nan 8.250 nan 0.000 0.439 97 F N 1.106 121.141 119.950 0.141 0.000 2.293 97 F HA -0.001 4.526 4.527 0.001 0.000 0.300 97 F C 2.427 178.377 175.800 0.251 0.000 1.086 97 F CA 0.877 59.009 58.000 0.221 0.000 1.375 97 F CB -0.723 38.466 39.000 0.315 0.000 1.045 97 F HN 0.117 nan 8.300 nan 0.000 0.516 98 A N -0.166 122.809 122.820 0.258 0.000 1.933 98 A HA -0.118 4.203 4.320 0.000 0.000 0.218 98 A C 2.376 180.039 177.584 0.131 0.000 1.175 98 A CA 1.776 53.874 52.037 0.103 0.000 0.628 98 A CB -1.174 17.801 19.000 -0.041 0.000 0.814 98 A HN 0.161 nan 8.150 nan 0.000 0.444 99 V N 0.872 120.843 119.914 0.094 0.000 2.407 99 V HA -0.316 3.804 4.120 0.000 0.000 0.248 99 V C 2.090 178.228 176.094 0.073 0.000 1.055 99 V CA 2.258 64.591 62.300 0.056 0.000 1.049 99 V CB -1.219 30.615 31.823 0.018 0.000 0.662 99 V HN 0.658 nan 8.190 nan 0.000 0.455 100 N N -0.721 118.051 118.700 0.120 0.000 2.223 100 N HA -0.184 4.556 4.740 0.000 0.000 0.185 100 N C 1.708 177.173 175.510 -0.075 0.000 1.016 100 N CA 1.375 54.452 53.050 0.045 0.000 0.863 100 N CB -0.142 38.411 38.487 0.110 0.000 0.983 100 N HN 0.629 nan 8.380 nan 0.000 0.429 101 H N -0.091 119.029 119.070 0.084 0.000 2.486 101 H HA 0.206 4.762 4.556 0.000 0.000 0.287 101 H C 1.864 177.189 175.328 -0.006 0.000 1.010 101 H CA 0.318 56.396 56.048 0.050 0.000 1.324 101 H CB 0.181 30.008 29.762 0.108 0.000 1.446 101 H HN 0.110 nan 8.280 nan 0.000 0.537 102 I N 0.741 121.372 120.570 0.102 0.000 2.208 102 I HA -0.275 3.895 4.170 0.000 0.000 0.245 102 I C 2.332 178.460 176.117 0.018 0.000 1.097 102 I CA 1.842 63.166 61.300 0.040 0.000 1.363 102 I CB -0.401 37.613 38.000 0.023 0.000 1.051 102 I HN 0.435 nan 8.210 nan 0.000 0.413 103 T N -1.507 113.054 114.554 0.012 0.000 2.881 103 T HA -0.156 4.194 4.350 0.000 0.000 0.270 103 T C 1.803 176.496 174.700 -0.011 0.000 1.068 103 T CA 0.892 62.992 62.100 -0.000 0.000 1.131 103 T CB -0.264 68.601 68.868 -0.005 0.000 0.871 103 T HN 0.127 nan 8.240 nan 0.000 0.479 104 R N 0.758 121.238 120.500 -0.033 0.000 2.334 104 R HA 0.296 4.636 4.340 0.000 0.000 0.220 104 R C 0.369 176.633 176.300 -0.059 0.000 0.917 104 R CA -0.099 55.965 56.100 -0.060 0.000 1.073 104 R CB -0.145 30.070 30.300 -0.141 0.000 1.056 104 R HN 0.176 nan 8.270 nan 0.000 0.506 105 K N 0.177 120.563 120.400 -0.023 0.000 3.129 105 K HA -0.166 4.154 4.320 0.000 0.000 0.273 105 K C -0.688 175.871 176.600 -0.067 0.000 1.123 105 K CA 0.588 56.873 56.287 -0.004 0.000 0.800 105 K CB -1.399 31.139 32.500 0.064 0.000 1.238 105 K HN 0.145 nan 8.250 nan 0.000 0.492 106 I N 1.745 122.258 120.570 -0.095 0.000 2.312 106 I HA 0.065 4.235 4.170 0.000 0.000 0.291 106 I C 1.505 177.626 176.117 0.006 0.000 1.031 106 I CA -0.196 61.037 61.300 -0.111 0.000 1.293 106 I CB 1.012 39.001 38.000 -0.018 0.000 1.403 106 I HN 0.173 nan 8.210 nan 0.000 0.484 107 S N 5.186 120.899 115.700 0.022 0.000 2.655 107 S HA 0.492 4.962 4.470 0.000 0.000 0.265 107 S C 1.313 175.951 174.600 0.064 0.000 1.240 107 S CA -0.034 58.189 58.200 0.039 0.000 0.986 107 S CB 1.485 64.715 63.200 0.049 0.000 0.985 107 S HN 0.664 nan 8.310 nan 0.000 0.562 108 A N 1.091 123.931 122.820 0.034 0.000 1.902 108 A HA 0.154 4.474 4.320 0.000 0.000 0.217 108 A C 2.391 180.037 177.584 0.104 0.000 1.181 108 A CA 1.835 53.895 52.037 0.038 0.000 0.623 108 A CB -1.729 17.270 19.000 -0.001 0.000 0.818 108 A HN 1.323 nan 8.150 nan 0.000 0.443 109 A N -0.362 122.508 122.820 0.083 0.000 1.877 109 A HA -0.159 4.161 4.320 0.000 0.000 0.216 109 A C 1.965 179.613 177.584 0.106 0.000 1.186 109 A CA 1.560 53.649 52.037 0.086 0.000 0.620 109 A CB -0.473 18.568 19.000 0.068 0.000 0.822 109 A HN 0.585 nan 8.150 nan 0.000 0.443 110 E N -1.571 118.699 120.200 0.117 0.000 2.208 110 E HA -0.121 4.229 4.350 0.000 0.000 0.193 110 E C 1.689 178.360 176.600 0.118 0.000 0.988 110 E CA 0.810 57.282 56.400 0.120 0.000 0.828 110 E CB -0.199 29.575 29.700 0.122 0.000 0.763 110 E HN 0.715 nan 8.360 nan 0.000 0.478 111 F N 1.173 121.122 119.950 -0.002 0.000 2.234 111 F HA -0.019 4.509 4.527 0.000 0.000 0.299 111 F C 2.134 177.932 175.800 -0.004 0.000 1.087 111 F CA 1.390 59.377 58.000 -0.021 0.000 1.340 111 F CB -0.116 38.844 39.000 -0.068 0.000 1.031 111 F HN -0.065 nan 8.300 nan 0.000 0.500 112 G N -0.034 108.869 108.800 0.172 0.000 2.509 112 G HA2 -0.220 3.741 3.960 0.000 0.000 0.218 112 G HA3 -0.220 3.741 3.960 0.000 0.000 0.218 112 G C 1.578 176.485 174.900 0.012 0.000 1.124 112 G CA 0.294 45.454 45.100 0.100 0.000 0.776 112 G HN 0.322 nan 8.290 nan 0.000 0.547 113 K N -0.433 119.964 120.400 -0.005 0.000 2.515 113 K HA 0.039 4.359 4.320 0.000 0.000 0.196 113 K C 1.839 178.399 176.600 -0.067 0.000 1.038 113 K CA 0.120 56.399 56.287 -0.012 0.000 0.967 113 K CB -0.011 32.504 32.500 0.024 0.000 0.780 113 K HN 0.316 nan 8.250 nan 0.000 0.483 114 I N 1.524 122.007 120.570 -0.144 0.000 2.928 114 I HA -0.148 4.022 4.170 0.000 0.000 0.266 114 I C 1.110 177.161 176.117 -0.111 0.000 1.234 114 I CA 1.024 62.213 61.300 -0.184 0.000 1.483 114 I CB -0.229 37.570 38.000 -0.335 0.000 1.097 114 I HN 0.148 nan 8.210 nan 0.000 0.455 115 N N -0.032 118.636 118.700 -0.054 0.000 2.166 115 N HA -0.142 4.598 4.740 0.000 0.000 0.186 115 N C 1.930 177.431 175.510 -0.014 0.000 1.019 115 N CA 1.002 54.048 53.050 -0.007 0.000 0.856 115 N CB -0.337 38.168 38.487 0.029 0.000 0.993 115 N HN 0.499 nan 8.380 nan 0.000 0.426 116 G N 1.865 110.651 108.800 -0.023 0.000 2.453 116 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 116 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 116 G C -0.813 174.062 174.900 -0.043 0.000 1.201 116 G CA 0.632 45.719 45.100 -0.021 0.000 0.784 116 G HN 0.255 nan 8.290 nan 0.000 0.545 117 P HA -0.066 nan 4.420 nan 0.000 0.216 117 P C 1.928 179.162 177.300 -0.109 0.000 1.150 117 P CA 0.813 63.853 63.100 -0.100 0.000 0.843 117 P CB -0.062 31.553 31.700 -0.143 0.000 0.787 118 I N -0.585 119.915 120.570 -0.116 0.000 2.226 118 I HA -0.270 3.900 4.170 0.000 0.000 0.245 118 I C 2.429 178.484 176.117 -0.103 0.000 1.100 118 I CA 1.523 62.733 61.300 -0.151 0.000 1.374 118 I CB -0.435 37.478 38.000 -0.145 0.000 1.057 118 I HN -0.056 nan 8.210 nan 0.000 0.413 119 K N 1.485 121.863 120.400 -0.038 0.000 2.097 119 K HA -0.181 4.140 4.320 0.000 0.000 0.206 119 K C 2.065 178.665 176.600 -0.000 0.000 1.049 119 K CA 1.411 57.703 56.287 0.008 0.000 0.933 119 K CB 0.066 32.584 32.500 0.030 0.000 0.717 119 K HN 0.174 nan 8.250 nan 0.000 0.442 120 K N -0.016 120.370 120.400 -0.024 0.000 2.025 120 K HA -0.072 4.248 4.320 0.000 0.000 0.207 120 K C 2.004 178.583 176.600 -0.035 0.000 1.049 120 K CA 1.419 57.692 56.287 -0.024 0.000 0.933 120 K CB -0.076 32.404 32.500 -0.033 0.000 0.714 120 K HN -0.030 nan 8.250 nan 0.000 0.438 121 V N 2.142 122.014 119.914 -0.070 0.000 2.407 121 V HA -0.230 3.890 4.120 0.000 0.000 0.248 121 V C 2.249 178.304 176.094 -0.067 0.000 1.055 121 V CA 1.537 63.785 62.300 -0.087 0.000 1.049 121 V CB -0.428 31.311 31.823 -0.140 0.000 0.662 121 V HN 0.275 nan 8.190 nan 0.000 0.455 122 L N -0.047 121.138 121.223 -0.063 0.000 2.056 122 L HA -0.147 4.193 4.340 0.000 0.000 0.207 122 L C 2.748 179.689 176.870 0.118 0.000 1.078 122 L CA 1.580 56.423 54.840 0.004 0.000 0.749 122 L CB -0.781 41.288 42.059 0.017 0.000 0.901 122 L HN 0.364 nan 8.230 nan 0.000 0.433 123 A N 0.154 123.020 122.820 0.075 0.000 1.933 123 A HA -0.224 4.096 4.320 0.000 0.000 0.218 123 A C 2.463 180.071 177.584 0.041 0.000 1.175 123 A CA 1.985 54.063 52.037 0.069 0.000 0.628 123 A CB -0.717 18.309 19.000 0.044 0.000 0.814 123 A HN 0.537 nan 8.150 nan 0.000 0.444 124 S N -0.702 115.011 115.700 0.021 0.000 2.507 124 S HA -0.052 4.418 4.470 0.000 0.000 0.235 124 S C 1.220 175.827 174.600 0.012 0.000 0.988 124 S CA 1.136 59.338 58.200 0.004 0.000 0.944 124 S CB -0.077 63.114 63.200 -0.014 0.000 0.762 124 S HN 0.461 nan 8.310 nan 0.000 0.526 125 K N 1.334 121.768 120.400 0.057 0.000 2.372 125 K HA 0.264 4.584 4.320 0.000 0.000 0.200 125 K C 0.380 177.003 176.600 0.039 0.000 1.022 125 K CA -0.052 56.292 56.287 0.096 0.000 1.125 125 K CB -0.467 32.152 32.500 0.198 0.000 0.855 125 K HN 0.379 nan 8.250 nan 0.000 0.524 126 N N 0.356 119.046 118.700 -0.016 0.000 2.862 126 N HA -0.167 4.573 4.740 0.000 0.000 0.248 126 N C -1.488 173.833 175.510 -0.315 0.000 1.116 126 N CA 0.280 53.236 53.050 -0.156 0.000 0.727 126 N CB -1.425 36.921 38.487 -0.234 0.000 1.083 126 N HN 0.078 nan 8.380 nan 0.000 0.555 127 F N 0.651 120.575 119.950 -0.044 0.000 2.426 127 F HA 0.585 5.113 4.527 0.001 0.000 0.348 127 F C 1.500 177.386 175.800 0.142 0.000 1.124 127 F CA 0.108 58.096 58.000 -0.019 0.000 1.008 127 F CB 1.542 40.418 39.000 -0.206 0.000 1.139 127 F HN -0.001 nan 8.300 nan 0.000 0.452 128 G N 1.798 110.824 108.800 0.376 0.000 2.535 128 G HA2 0.105 4.065 3.960 0.000 0.000 0.282 128 G HA3 0.105 4.065 3.960 0.000 0.000 0.282 128 G C 0.358 175.417 174.900 0.265 0.000 1.350 128 G CA -0.432 44.822 45.100 0.257 0.000 1.039 128 G HN 0.585 nan 8.290 nan 0.000 0.509 129 D N -0.726 119.766 120.400 0.153 0.000 2.170 129 D HA -0.187 4.453 4.640 0.000 0.000 0.193 129 D C 2.154 178.515 176.300 0.102 0.000 1.004 129 D CA 1.508 55.577 54.000 0.115 0.000 0.860 129 D CB 0.047 40.888 40.800 0.068 0.000 0.931 129 D HN 0.530 nan 8.370 nan 0.000 0.448 130 K N -0.406 120.026 120.400 0.054 0.000 2.059 130 K HA -0.242 4.078 4.320 0.000 0.000 0.212 130 K C 1.833 178.363 176.600 -0.116 0.000 1.050 130 K CA 1.396 57.630 56.287 -0.088 0.000 0.927 130 K CB -0.266 32.098 32.500 -0.226 0.000 0.714 130 K HN 0.262 nan 8.250 nan 0.000 0.447 131 Y N -0.037 120.378 120.300 0.191 0.000 2.337 131 Y HA 0.030 4.580 4.550 0.000 0.000 0.293 131 Y C 2.370 178.450 175.900 0.299 0.000 1.123 131 Y CA 0.850 59.106 58.100 0.259 0.000 1.201 131 Y CB -0.309 38.346 38.460 0.326 0.000 1.011 131 Y HN 0.206 nan 8.280 nan 0.000 0.545 132 A N 0.482 123.505 122.820 0.339 0.000 1.933 132 A HA -0.220 4.100 4.320 0.000 0.000 0.218 132 A C 1.894 179.608 177.584 0.218 0.000 1.175 132 A CA 1.984 54.174 52.037 0.255 0.000 0.628 132 A CB -0.891 18.207 19.000 0.162 0.000 0.814 132 A HN 0.603 nan 8.150 nan 0.000 0.444 133 N N 0.061 118.848 118.700 0.145 0.000 2.216 133 N HA -0.022 4.719 4.740 0.000 0.000 0.183 133 N C 1.958 177.511 175.510 0.071 0.000 1.017 133 N CA 0.833 53.935 53.050 0.086 0.000 0.861 133 N CB -0.229 38.281 38.487 0.038 0.000 0.986 133 N HN 0.490 nan 8.380 nan 0.000 0.428 134 A N 0.590 123.449 122.820 0.065 0.000 1.902 134 A HA -0.139 4.182 4.320 0.000 0.000 0.217 134 A C 1.560 179.096 177.584 -0.081 0.000 1.181 134 A CA 1.079 53.094 52.037 -0.036 0.000 0.623 134 A CB -0.920 18.041 19.000 -0.066 0.000 0.818 134 A HN 0.437 nan 8.150 nan 0.000 0.443 135 W N -0.509 120.812 121.300 0.035 0.000 2.519 135 W HA 0.162 4.822 4.660 0.000 0.000 0.266 135 W C 2.571 179.100 176.519 0.015 0.000 1.253 135 W CA 0.856 58.217 57.345 0.027 0.000 1.274 135 W CB 0.039 29.523 29.460 0.039 0.000 1.114 135 W HN 0.390 nan 8.180 nan 0.000 0.596 136 A N 0.067 123.005 122.820 0.196 0.000 1.968 136 A HA -0.135 4.185 4.320 0.000 0.000 0.217 136 A C 2.054 179.674 177.584 0.060 0.000 1.169 136 A CA 1.124 53.235 52.037 0.123 0.000 0.638 136 A CB -0.333 18.721 19.000 0.090 0.000 0.812 136 A HN -0.004 nan 8.150 nan 0.000 0.446 137 K N -0.548 119.858 120.400 0.010 0.000 2.057 137 K HA -0.084 4.237 4.320 0.000 0.000 0.206 137 K C 1.878 178.431 176.600 -0.078 0.000 1.050 137 K CA 1.139 57.400 56.287 -0.044 0.000 0.935 137 K CB -0.731 31.723 32.500 -0.077 0.000 0.715 137 K HN 0.453 nan 8.250 nan 0.000 0.439 138 L N 1.096 122.254 121.223 -0.108 0.000 2.056 138 L HA -0.095 4.246 4.340 0.000 0.000 0.207 138 L C 2.095 178.921 176.870 -0.073 0.000 1.078 138 L CA 1.329 56.075 54.840 -0.157 0.000 0.749 138 L CB -0.492 41.416 42.059 -0.252 0.000 0.901 138 L HN -0.164 nan 8.230 nan 0.000 0.433 139 V N 0.203 120.159 119.914 0.068 0.000 2.490 139 V HA -0.276 3.844 4.120 0.000 0.000 0.250 139 V C 2.801 178.941 176.094 0.077 0.000 1.061 139 V CA 1.455 63.856 62.300 0.168 0.000 1.064 139 V CB -1.315 30.645 31.823 0.228 0.000 0.670 139 V HN 0.606 nan 8.190 nan 0.000 0.461 140 A N -0.203 122.625 122.820 0.015 0.000 1.972 140 A HA -0.150 4.170 4.320 0.000 0.000 0.219 140 A C 2.375 179.902 177.584 -0.095 0.000 1.169 140 A CA 1.943 53.966 52.037 -0.024 0.000 0.635 140 A CB -0.563 18.421 19.000 -0.026 0.000 0.810 140 A HN 0.364 nan 8.150 nan 0.000 0.446 141 V N -0.405 119.423 119.914 -0.143 0.000 2.343 141 V HA -0.228 3.892 4.120 0.000 0.000 0.247 141 V C 2.544 178.483 176.094 -0.258 0.000 1.051 141 V CA 2.011 64.185 62.300 -0.210 0.000 1.036 141 V CB -0.782 30.878 31.823 -0.272 0.000 0.654 141 V HN 0.384 nan 8.190 nan 0.000 0.451 142 V N -0.514 119.224 119.914 -0.293 0.000 2.358 142 V HA -0.289 3.832 4.120 0.000 0.000 0.246 142 V C 2.443 178.271 176.094 -0.444 0.000 1.047 142 V CA 1.856 63.912 62.300 -0.407 0.000 1.035 142 V CB -0.747 30.762 31.823 -0.522 0.000 0.658 142 V HN 0.566 nan 8.190 nan 0.000 0.452 143 Q N -0.013 119.590 119.800 -0.328 0.000 2.135 143 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 143 Q C 2.353 178.250 176.000 -0.171 0.000 0.981 143 Q CA 1.708 57.372 55.803 -0.232 0.000 0.856 143 Q CB -0.402 28.299 28.738 -0.062 0.000 0.902 143 Q HN 0.680 nan 8.270 nan 0.000 0.425 144 A N 0.576 123.304 122.820 -0.154 0.000 2.121 144 A HA 0.006 4.326 4.320 0.000 0.000 0.218 144 A C 1.969 179.475 177.584 -0.130 0.000 1.154 144 A CA 1.349 53.313 52.037 -0.120 0.000 0.679 144 A CB -0.249 18.681 19.000 -0.117 0.000 0.795 144 A HN 0.349 nan 8.150 nan 0.000 0.458 145 A N -1.116 121.600 122.820 -0.173 0.000 2.308 145 A HA 0.564 4.884 4.320 0.000 0.000 0.217 145 A C 0.780 178.285 177.584 -0.133 0.000 1.216 145 A CA -0.241 51.706 52.037 -0.152 0.000 0.864 145 A CB -0.124 18.772 19.000 -0.173 0.000 0.902 145 A HN 0.399 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.135 121.223 -0.147 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.771 54.840 -0.115 0.000 0.813 146 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502