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 1umo_1_B DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.565 176.600 -0.058 0.000 1.382 18 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 18 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 19 L N 2.413 123.597 121.223 -0.065 0.000 2.329 19 L HA 0.402 4.739 4.340 -0.005 0.000 0.279 19 L C 0.342 177.175 176.870 -0.062 0.000 1.014 19 L CA -0.275 54.521 54.840 -0.073 0.000 0.814 19 L CB 1.535 43.536 42.059 -0.097 0.000 1.257 19 L HN 0.066 nan 8.230 nan 0.000 0.424 20 S N 1.775 117.439 115.700 -0.060 0.000 2.632 20 S HA 0.142 4.609 4.470 -0.005 0.000 0.267 20 S C 0.792 175.360 174.600 -0.053 0.000 1.276 20 S CA -0.261 57.909 58.200 -0.050 0.000 0.998 20 S CB 1.566 64.739 63.200 -0.044 0.000 0.953 20 S HN 0.748 nan 8.310 nan 0.000 0.547 21 E N 1.682 121.857 120.200 -0.042 0.000 2.047 21 E HA -0.023 4.324 4.350 -0.005 0.000 0.191 21 E C 2.186 178.758 176.600 -0.046 0.000 0.987 21 E CA 1.875 58.251 56.400 -0.039 0.000 0.799 21 E CB -0.994 28.689 29.700 -0.028 0.000 0.752 21 E HN 0.821 nan 8.360 nan 0.000 0.449 22 A N 0.658 123.451 122.820 -0.043 0.000 1.948 22 A HA -0.267 4.050 4.320 -0.005 0.000 0.220 22 A C 2.086 179.633 177.584 -0.062 0.000 1.177 22 A CA 1.997 54.006 52.037 -0.046 0.000 0.636 22 A CB -0.680 18.296 19.000 -0.040 0.000 0.815 22 A HN 0.385 nan 8.150 nan 0.000 0.449 23 E N -0.784 119.373 120.200 -0.071 0.000 2.150 23 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 23 E C 2.346 178.868 176.600 -0.130 0.000 0.985 23 E CA 0.838 57.180 56.400 -0.096 0.000 0.814 23 E CB -0.072 29.573 29.700 -0.093 0.000 0.752 23 E HN 0.583 nan 8.360 nan 0.000 0.466 24 R N 0.809 121.241 120.500 -0.113 0.000 2.073 24 R HA -0.024 4.312 4.340 -0.005 0.000 0.229 24 R C 2.119 178.350 176.300 -0.115 0.000 1.120 24 R CA 0.774 56.797 56.100 -0.128 0.000 0.967 24 R CB -0.250 29.995 30.300 -0.091 0.000 0.862 24 R HN 0.054 nan 8.270 nan 0.000 0.436 25 K N 1.038 121.389 120.400 -0.081 0.000 2.097 25 K HA -0.040 4.277 4.320 -0.005 0.000 0.206 25 K C 2.255 178.820 176.600 -0.059 0.000 1.049 25 K CA 1.267 57.518 56.287 -0.060 0.000 0.933 25 K CB -0.161 32.312 32.500 -0.044 0.000 0.717 25 K HN 0.133 nan 8.250 nan 0.000 0.442 26 A N 1.196 123.972 122.820 -0.074 0.000 1.877 26 A HA -0.130 4.186 4.320 -0.005 0.000 0.216 26 A C 2.396 179.939 177.584 -0.068 0.000 1.186 26 A CA 1.466 53.465 52.037 -0.063 0.000 0.620 26 A CB -0.681 18.275 19.000 -0.073 0.000 0.822 26 A HN 0.072 nan 8.150 nan 0.000 0.443 27 V N -0.093 119.702 119.914 -0.198 0.000 2.427 27 V HA -0.283 3.834 4.120 -0.005 0.000 0.248 27 V C 2.607 178.633 176.094 -0.113 0.000 1.051 27 V CA 2.179 64.248 62.300 -0.385 0.000 1.048 27 V CB -0.813 30.610 31.823 -0.666 0.000 0.666 27 V HN 0.636 nan 8.190 nan 0.000 0.456 28 Q N -0.442 119.318 119.800 -0.066 0.000 2.123 28 Q HA -0.092 4.245 4.340 -0.005 0.000 0.199 28 Q C 2.427 178.499 176.000 0.120 0.000 0.966 28 Q CA 1.500 57.327 55.803 0.040 0.000 0.845 28 Q CB -0.316 28.412 28.738 -0.016 0.000 0.907 28 Q HN 0.677 nan 8.270 nan 0.000 0.439 29 A N 0.825 123.686 122.820 0.068 0.000 1.877 29 A HA -0.191 4.126 4.320 -0.005 0.000 0.216 29 A C 2.011 179.652 177.584 0.095 0.000 1.186 29 A CA 1.336 53.411 52.037 0.063 0.000 0.620 29 A CB -0.314 18.694 19.000 0.013 0.000 0.822 29 A HN 0.207 nan 8.150 nan 0.000 0.443 30 M N -1.394 118.278 119.600 0.119 0.000 2.099 30 M HA -0.110 4.367 4.480 -0.005 0.000 0.262 30 M C 2.116 178.675 176.300 0.432 0.000 1.067 30 M CA 0.655 55.995 55.300 0.068 0.000 1.124 30 M CB -1.721 31.031 32.600 0.253 0.000 1.353 30 M HN 0.799 nan 8.290 nan 0.000 0.410 31 W N 1.233 122.765 121.300 0.387 0.000 2.342 31 W HA -0.215 4.444 4.660 -0.001 0.000 0.297 31 W C 2.115 178.803 176.519 0.282 0.000 1.213 31 W CA 2.209 59.786 57.345 0.387 0.000 1.251 31 W CB -0.198 29.402 29.460 0.232 0.000 1.136 31 W HN 0.285 nan 8.180 nan 0.000 0.526 32 A N 0.730 123.701 122.820 0.252 0.000 1.898 32 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 32 A C 1.942 179.581 177.584 0.091 0.000 1.181 32 A CA 1.841 53.962 52.037 0.141 0.000 0.620 32 A CB -0.966 18.124 19.000 0.150 0.000 0.819 32 A HN 0.309 nan 8.150 nan 0.000 0.442 33 R N -1.111 119.469 120.500 0.134 0.000 2.105 33 R HA -0.094 4.243 4.340 -0.005 0.000 0.239 33 R C 1.861 178.223 176.300 0.104 0.000 1.135 33 R CA 1.394 57.585 56.100 0.151 0.000 0.967 33 R CB -0.423 30.031 30.300 0.257 0.000 0.861 33 R HN 0.438 nan 8.270 nan 0.000 0.442 34 L N -1.171 120.103 121.223 0.085 0.000 2.156 34 L HA -0.082 4.255 4.340 -0.005 0.000 0.208 34 L C 1.633 178.344 176.870 -0.266 0.000 1.095 34 L CA 1.394 56.168 54.840 -0.110 0.000 0.770 34 L CB -0.355 41.619 42.059 -0.140 0.000 0.914 34 L HN 0.203 nan 8.230 nan 0.000 0.439 35 Y N -0.589 119.433 120.300 -0.463 0.000 2.457 35 Y HA 0.018 4.570 4.550 0.003 0.000 0.292 35 Y C 2.306 178.092 175.900 -0.190 0.000 1.125 35 Y CA 0.550 58.396 58.100 -0.424 0.000 1.254 35 Y CB -0.260 37.963 38.460 -0.394 0.000 1.012 35 Y HN 0.186 nan 8.280 nan 0.000 0.555 36 A N 0.104 122.872 122.820 -0.088 0.000 2.024 36 A HA -0.181 4.136 4.320 -0.005 0.000 0.220 36 A C 1.030 178.521 177.584 -0.154 0.000 1.164 36 A CA 1.787 53.768 52.037 -0.093 0.000 0.643 36 A CB -0.414 18.569 19.000 -0.030 0.000 0.806 36 A HN 0.503 nan 8.150 nan 0.000 0.451 37 N N -0.620 117.967 118.700 -0.189 0.000 2.599 37 N HA 0.084 4.821 4.740 -0.005 0.000 0.309 37 N C 0.636 176.004 175.510 -0.236 0.000 1.743 37 N CA 0.696 53.634 53.050 -0.187 0.000 0.918 37 N CB 0.756 39.156 38.487 -0.146 0.000 1.339 37 N HN 0.468 nan 8.380 nan 0.000 0.493 38 S N -0.669 114.827 115.700 -0.340 0.000 2.489 38 S HA -0.016 4.451 4.470 -0.005 0.000 0.228 38 S C 1.334 175.803 174.600 -0.218 0.000 0.995 38 S CA 0.606 58.596 58.200 -0.350 0.000 0.934 38 S CB 0.213 63.020 63.200 -0.655 0.000 0.771 38 S HN 0.120 nan 8.310 nan 0.000 0.522 39 E N 2.602 122.685 120.200 -0.194 0.000 2.016 39 E HA -0.058 4.289 4.350 -0.005 0.000 0.190 39 E C 1.606 178.143 176.600 -0.106 0.000 0.985 39 E CA 1.516 57.840 56.400 -0.126 0.000 0.802 39 E CB -0.385 29.249 29.700 -0.110 0.000 0.762 39 E HN 0.571 nan 8.360 nan 0.000 0.448 40 D N 0.328 120.660 120.400 -0.114 0.000 2.264 40 D HA -0.081 4.556 4.640 -0.005 0.000 0.208 40 D C 1.885 178.118 176.300 -0.112 0.000 0.966 40 D CA 0.567 54.505 54.000 -0.104 0.000 0.864 40 D CB -0.045 40.692 40.800 -0.105 0.000 0.933 40 D HN 0.042 nan 8.370 nan 0.000 0.499 41 V N 1.266 121.102 119.914 -0.131 0.000 2.346 41 V HA -0.050 4.067 4.120 -0.005 0.000 0.244 41 V C 2.662 178.699 176.094 -0.096 0.000 1.037 41 V CA 1.840 64.058 62.300 -0.136 0.000 1.029 41 V CB -0.853 30.863 31.823 -0.177 0.000 0.663 41 V HN 0.235 nan 8.190 nan 0.000 0.454 42 G N -0.192 108.563 108.800 -0.075 0.000 2.469 42 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.220 42 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.220 42 G C 1.598 176.463 174.900 -0.059 0.000 1.136 42 G CA 1.477 46.550 45.100 -0.045 0.000 0.759 42 G HN 0.399 nan 8.290 nan 0.000 0.562 43 V N 0.941 120.815 119.914 -0.066 0.000 2.535 43 V HA 0.074 4.190 4.120 -0.005 0.000 0.246 43 V C 3.208 179.265 176.094 -0.061 0.000 1.045 43 V CA 1.481 63.743 62.300 -0.064 0.000 1.058 43 V CB -0.356 31.426 31.823 -0.068 0.000 0.689 43 V HN 0.461 nan 8.190 nan 0.000 0.461 44 A N 0.423 123.200 122.820 -0.072 0.000 1.908 44 A HA -0.209 4.107 4.320 -0.005 0.000 0.218 44 A C 2.151 179.699 177.584 -0.060 0.000 1.181 44 A CA 2.093 54.086 52.037 -0.073 0.000 0.627 44 A CB -0.524 18.418 19.000 -0.097 0.000 0.818 44 A HN 0.508 nan 8.150 nan 0.000 0.445 45 I N -1.275 119.256 120.570 -0.065 0.000 2.202 45 I HA -0.187 3.980 4.170 -0.005 0.000 0.242 45 I C 2.305 178.391 176.117 -0.051 0.000 1.091 45 I CA 0.746 62.008 61.300 -0.064 0.000 1.368 45 I CB -0.242 37.711 38.000 -0.078 0.000 1.058 45 I HN 0.225 nan 8.210 nan 0.000 0.410 46 L N 0.043 121.236 121.223 -0.050 0.000 2.056 46 L HA -0.116 4.221 4.340 -0.005 0.000 0.207 46 L C 2.433 179.342 176.870 0.066 0.000 1.078 46 L CA 1.517 56.341 54.840 -0.028 0.000 0.749 46 L CB -0.606 41.479 42.059 0.043 0.000 0.901 46 L HN 0.004 nan 8.230 nan 0.000 0.433 47 V N -0.550 119.401 119.914 0.062 0.000 2.332 47 V HA -0.312 3.805 4.120 -0.005 0.000 0.248 47 V C 2.749 178.883 176.094 0.065 0.000 1.055 47 V CA 1.896 64.237 62.300 0.068 0.000 1.038 47 V CB -0.557 31.261 31.823 -0.008 0.000 0.651 47 V HN 0.433 nan 8.190 nan 0.000 0.450 48 R N -0.240 120.284 120.500 0.041 0.000 2.075 48 R HA -0.159 4.178 4.340 -0.005 0.000 0.232 48 R C 2.094 178.469 176.300 0.126 0.000 1.126 48 R CA 1.701 57.831 56.100 0.048 0.000 0.963 48 R CB -0.766 29.549 30.300 0.025 0.000 0.858 48 R HN 0.406 nan 8.270 nan 0.000 0.435 49 F N 0.052 119.954 119.950 -0.081 0.000 2.091 49 F HA -0.173 4.351 4.527 -0.006 0.000 0.299 49 F C 1.416 177.194 175.800 -0.036 0.000 1.103 49 F CA 1.592 59.530 58.000 -0.103 0.000 1.228 49 F CB -0.500 38.231 39.000 -0.447 0.000 0.984 49 F HN 0.031 nan 8.300 nan 0.000 0.477 50 F N -0.907 119.056 119.950 0.022 0.000 2.335 50 F HA 0.008 4.531 4.527 -0.007 0.000 0.296 50 F C 2.325 178.074 175.800 -0.084 0.000 1.091 50 F CA 0.822 58.742 58.000 -0.132 0.000 1.399 50 F CB -1.150 37.800 39.000 -0.083 0.000 1.067 50 F HN -0.236 nan 8.300 nan 0.000 0.520 51 V N 0.363 120.339 119.914 0.102 0.000 2.307 51 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 51 V C 2.007 178.057 176.094 -0.074 0.000 1.045 51 V CA 1.905 64.212 62.300 0.012 0.000 1.024 51 V CB -0.554 31.264 31.823 -0.009 0.000 0.651 51 V HN 0.284 nan 8.190 nan 0.000 0.449 52 N N -0.827 117.796 118.700 -0.127 0.000 2.396 52 N HA 0.003 4.740 4.740 -0.005 0.000 0.180 52 N C 0.110 175.126 175.510 -0.823 0.000 1.028 52 N CA 0.807 53.607 53.050 -0.417 0.000 0.893 52 N CB 0.028 38.270 38.487 -0.407 0.000 0.967 52 N HN 0.475 nan 8.380 nan 0.000 0.440 53 F N 0.145 120.063 119.950 -0.055 0.000 2.710 53 F HA 0.344 4.867 4.527 -0.006 0.000 0.345 53 F C -1.675 174.094 175.800 -0.052 0.000 1.362 53 F CA -1.930 56.037 58.000 -0.054 0.000 1.175 53 F CB 1.762 40.715 39.000 -0.079 0.000 1.561 53 F HN -0.159 nan 8.300 nan 0.000 0.593 54 P HA -0.227 nan 4.420 nan 0.000 0.218 54 P C 1.708 179.065 177.300 0.095 0.000 1.146 54 P CA 1.709 64.860 63.100 0.084 0.000 0.813 54 P CB 0.127 31.849 31.700 0.037 0.000 0.778 55 S N -0.095 115.686 115.700 0.136 0.000 2.447 55 S HA -0.024 4.443 4.470 -0.005 0.000 0.233 55 S C 2.109 176.705 174.600 -0.006 0.000 1.006 55 S CA 0.869 59.135 58.200 0.109 0.000 0.957 55 S CB -1.198 62.135 63.200 0.223 0.000 0.773 55 S HN 0.143 nan 8.310 nan 0.000 0.507 56 A N 1.887 124.709 122.820 0.005 0.000 2.125 56 A HA 0.021 4.338 4.320 -0.005 0.000 0.219 56 A C 2.138 179.882 177.584 0.267 0.000 1.156 56 A CA 1.121 53.079 52.037 -0.131 0.000 0.671 56 A CB -0.486 18.277 19.000 -0.394 0.000 0.794 56 A HN 0.653 nan 8.150 nan 0.000 0.459 57 K N 0.135 120.637 120.400 0.170 0.000 2.288 57 K HA -0.159 4.158 4.320 -0.005 0.000 0.201 57 K C 2.143 178.685 176.600 -0.097 0.000 1.048 57 K CA 1.048 57.347 56.287 0.019 0.000 0.956 57 K CB -0.166 32.289 32.500 -0.074 0.000 0.746 57 K HN 0.867 nan 8.250 nan 0.000 0.461 58 Q N 0.368 120.033 119.800 -0.225 0.000 2.173 58 Q HA -0.239 4.098 4.340 -0.005 0.000 0.208 58 Q C 1.140 176.933 176.000 -0.345 0.000 0.989 58 Q CA 1.793 57.398 55.803 -0.330 0.000 0.872 58 Q CB -0.715 27.764 28.738 -0.432 0.000 0.909 58 Q HN 0.403 nan 8.270 nan 0.000 0.420 59 Y N -0.216 120.024 120.300 -0.101 0.000 2.509 59 Y HA 0.106 4.653 4.550 -0.006 0.000 0.293 59 Y C 0.242 175.806 175.900 -0.559 0.000 1.133 59 Y CA 0.078 57.989 58.100 -0.315 0.000 1.283 59 Y CB 0.044 38.233 38.460 -0.450 0.000 1.001 59 Y HN 0.018 nan 8.280 nan 0.000 0.555 60 F N -0.264 119.511 119.950 -0.292 0.000 2.366 60 F HA 0.246 4.770 4.527 -0.005 0.000 0.366 60 F C 1.217 176.667 175.800 -0.583 0.000 1.096 60 F CA -0.843 56.818 58.000 -0.566 0.000 1.060 60 F CB 1.021 39.278 39.000 -1.238 0.000 1.282 60 F HN -0.159 nan 8.300 nan 0.000 0.450 61 S N 0.788 116.369 115.700 -0.197 0.000 2.507 61 S HA -0.119 4.348 4.470 -0.005 0.000 0.235 61 S C 1.414 175.960 174.600 -0.090 0.000 0.988 61 S CA 0.730 58.851 58.200 -0.131 0.000 0.944 61 S CB -0.018 63.136 63.200 -0.077 0.000 0.762 61 S HN 0.600 nan 8.310 nan 0.000 0.526 62 Q N 0.468 120.198 119.800 -0.116 0.000 2.287 62 Q HA 0.291 4.628 4.340 -0.005 0.000 0.201 62 Q C 0.881 176.986 176.000 0.175 0.000 0.946 62 Q CA 0.404 56.234 55.803 0.046 0.000 0.868 62 Q CB -0.232 28.563 28.738 0.095 0.000 0.967 62 Q HN 0.780 nan 8.270 nan 0.000 0.516 63 F N -0.155 119.800 119.950 0.007 0.000 2.291 63 F HA 0.479 5.004 4.527 -0.004 0.000 0.305 63 F C 1.394 177.115 175.800 -0.131 0.000 1.171 63 F CA -0.464 57.430 58.000 -0.178 0.000 1.090 63 F CB 0.534 39.363 39.000 -0.286 0.000 1.436 63 F HN 0.049 nan 8.300 nan 0.000 0.509 64 K N -1.095 119.217 120.400 -0.146 0.000 2.389 64 K HA -0.237 4.080 4.320 -0.005 0.000 0.422 64 K C 1.121 177.692 176.600 -0.049 0.000 0.421 64 K CA 0.945 57.144 56.287 -0.147 0.000 1.858 64 K CB -1.820 30.578 32.500 -0.170 0.000 0.688 64 K HN 1.011 nan 8.250 nan 0.000 0.392 65 H N 0.919 119.970 119.070 -0.032 0.000 2.547 65 H HA 0.403 4.955 4.556 -0.006 0.000 0.266 65 H C 0.703 176.035 175.328 0.006 0.000 0.988 65 H CA 0.267 56.306 56.048 -0.014 0.000 1.147 65 H CB -0.044 29.710 29.762 -0.015 0.000 1.365 65 H HN 0.091 nan 8.280 nan 0.000 0.589 66 M N 1.649 120.989 119.600 -0.433 0.000 2.249 66 M HA 0.112 4.588 4.480 -0.005 0.000 0.351 66 M C 0.393 176.626 176.300 -0.111 0.000 1.180 66 M CA 0.120 55.250 55.300 -0.284 0.000 1.127 66 M CB 1.275 33.707 32.600 -0.280 0.000 1.546 66 M HN 0.376 nan 8.290 nan 0.000 0.461 67 E N 0.057 120.214 120.200 -0.072 0.000 2.474 67 E HA 0.086 4.433 4.350 -0.005 0.000 0.215 67 E C -0.498 176.079 176.600 -0.038 0.000 0.867 67 E CA 0.026 56.402 56.400 -0.040 0.000 1.135 67 E CB 0.598 30.283 29.700 -0.025 0.000 1.147 67 E HN 0.573 nan 8.360 nan 0.000 0.534 68 D N 2.335 122.709 120.400 -0.044 0.000 2.295 68 D HA 0.104 4.741 4.640 -0.005 0.000 0.248 68 D C -1.748 174.524 176.300 -0.048 0.000 1.154 68 D CA -2.262 51.715 54.000 -0.039 0.000 0.857 68 D CB 1.970 42.751 40.800 -0.033 0.000 1.117 68 D HN -0.225 nan 8.370 nan 0.000 0.468 69 P HA -0.090 nan 4.420 nan 0.000 0.218 69 P C 1.699 178.967 177.300 -0.053 0.000 1.148 69 P CA 0.758 63.830 63.100 -0.046 0.000 0.822 69 P CB 0.341 32.019 31.700 -0.038 0.000 0.784 70 L N -1.009 120.186 121.223 -0.046 0.000 2.141 70 L HA -0.147 4.190 4.340 -0.005 0.000 0.209 70 L C 2.425 179.267 176.870 -0.046 0.000 1.094 70 L CA 1.427 56.242 54.840 -0.043 0.000 0.763 70 L CB -0.708 41.331 42.059 -0.034 0.000 0.908 70 L HN -0.027 nan 8.230 nan 0.000 0.437 71 E N 0.123 120.294 120.200 -0.048 0.000 2.076 71 E HA -0.130 4.217 4.350 -0.005 0.000 0.190 71 E C 2.279 178.833 176.600 -0.076 0.000 0.979 71 E CA 1.036 57.406 56.400 -0.049 0.000 0.807 71 E CB -0.051 29.620 29.700 -0.047 0.000 0.761 71 E HN 0.267 nan 8.360 nan 0.000 0.454 72 M N 0.616 120.153 119.600 -0.104 0.000 2.149 72 M HA -0.180 4.297 4.480 -0.005 0.000 0.261 72 M C 1.745 177.941 176.300 -0.173 0.000 1.064 72 M CA 1.763 56.961 55.300 -0.171 0.000 1.102 72 M CB -0.344 32.152 32.600 -0.172 0.000 1.369 72 M HN 0.153 nan 8.290 nan 0.000 0.408 73 E N -0.479 119.653 120.200 -0.113 0.000 2.516 73 E HA -0.115 4.232 4.350 -0.005 0.000 0.199 73 E C 1.427 177.981 176.600 -0.077 0.000 1.069 73 E CA 0.415 56.757 56.400 -0.097 0.000 0.876 73 E CB -0.053 29.603 29.700 -0.074 0.000 0.843 73 E HN 0.421 nan 8.360 nan 0.000 0.530 74 R N 0.976 121.436 120.500 -0.066 0.000 2.308 74 R HA 0.123 4.460 4.340 -0.005 0.000 0.202 74 R C 0.821 177.105 176.300 -0.026 0.000 0.898 74 R CA 0.158 56.235 56.100 -0.038 0.000 1.046 74 R CB 0.540 30.826 30.300 -0.024 0.000 1.026 74 R HN 0.055 nan 8.270 nan 0.000 0.512 75 S N 2.572 118.242 115.700 -0.050 0.000 2.498 75 S HA 0.112 4.579 4.470 -0.005 0.000 0.281 75 S C -1.704 172.907 174.600 0.018 0.000 1.265 75 S CA -1.236 56.962 58.200 -0.004 0.000 1.071 75 S CB 1.115 64.302 63.200 -0.021 0.000 0.894 75 S HN -0.066 nan 8.310 nan 0.000 0.491 76 P HA -0.074 nan 4.420 nan 0.000 0.219 76 P C 1.516 178.895 177.300 0.132 0.000 1.150 76 P CA 0.729 63.877 63.100 0.080 0.000 0.814 76 P CB 0.101 31.849 31.700 0.080 0.000 0.787 77 Q N -0.466 119.458 119.800 0.207 0.000 2.050 77 Q HA -0.164 4.173 4.340 -0.005 0.000 0.202 77 Q C 2.108 178.324 176.000 0.360 0.000 0.980 77 Q CA 1.206 57.203 55.803 0.324 0.000 0.840 77 Q CB -0.763 28.212 28.738 0.396 0.000 0.898 77 Q HN 0.205 nan 8.270 nan 0.000 0.424 78 L N 0.936 122.242 121.223 0.140 0.000 2.012 78 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 78 L C 2.684 179.543 176.870 -0.018 0.000 1.073 78 L CA 2.007 56.672 54.840 -0.291 0.000 0.748 78 L CB -0.245 41.322 42.059 -0.819 0.000 0.891 78 L HN 0.157 nan 8.230 nan 0.000 0.431 79 R N -0.248 120.256 120.500 0.007 0.000 2.173 79 R HA -0.137 4.200 4.340 -0.005 0.000 0.208 79 R C 2.264 178.606 176.300 0.071 0.000 1.035 79 R CA 1.097 57.207 56.100 0.017 0.000 1.004 79 R CB -0.383 29.909 30.300 -0.014 0.000 0.917 79 R HN 0.320 nan 8.270 nan 0.000 0.462 80 K N 0.606 121.078 120.400 0.120 0.000 2.044 80 K HA -0.262 4.055 4.320 -0.005 0.000 0.210 80 K C 2.036 178.768 176.600 0.221 0.000 1.049 80 K CA 1.981 58.363 56.287 0.158 0.000 0.927 80 K CB -0.407 32.201 32.500 0.180 0.000 0.713 80 K HN 0.427 nan 8.250 nan 0.000 0.443 81 H N -0.732 118.441 119.070 0.172 0.000 2.495 81 H HA 0.002 4.555 4.556 -0.005 0.000 0.287 81 H C 1.648 177.076 175.328 0.166 0.000 1.033 81 H CA 0.876 57.057 56.048 0.222 0.000 1.307 81 H CB 0.252 30.219 29.762 0.342 0.000 1.401 81 H HN 0.391 nan 8.280 nan 0.000 0.555 82 A N 0.117 122.943 122.820 0.010 0.000 1.898 82 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 82 A C 2.642 180.223 177.584 -0.004 0.000 1.181 82 A CA 1.488 53.490 52.037 -0.059 0.000 0.620 82 A CB -0.587 18.394 19.000 -0.031 0.000 0.819 82 A HN 0.396 nan 8.150 nan 0.000 0.442 83 S N -0.724 115.005 115.700 0.047 0.000 2.368 83 S HA -0.112 4.355 4.470 -0.005 0.000 0.224 83 S C 2.145 176.820 174.600 0.125 0.000 1.029 83 S CA 1.458 59.708 58.200 0.083 0.000 0.988 83 S CB -0.264 62.985 63.200 0.081 0.000 0.838 83 S HN 0.538 nan 8.310 nan 0.000 0.462 84 R N 0.953 121.533 120.500 0.133 0.000 2.083 84 R HA -0.047 4.290 4.340 -0.005 0.000 0.237 84 R C 2.185 178.573 176.300 0.147 0.000 1.137 84 R CA 1.271 57.475 56.100 0.172 0.000 0.951 84 R CB -1.096 29.358 30.300 0.257 0.000 0.851 84 R HN 0.262 nan 8.270 nan 0.000 0.434 85 V N 0.305 120.250 119.914 0.050 0.000 2.295 85 V HA -0.261 3.856 4.120 -0.005 0.000 0.246 85 V C 2.208 178.396 176.094 0.157 0.000 1.049 85 V CA 1.614 63.938 62.300 0.040 0.000 1.024 85 V CB -0.420 31.327 31.823 -0.125 0.000 0.648 85 V HN 0.269 nan 8.190 nan 0.000 0.447 86 M N 0.516 120.239 119.600 0.205 0.000 2.213 86 M HA -0.059 4.418 4.480 -0.005 0.000 0.263 86 M C 2.209 178.799 176.300 0.483 0.000 1.062 86 M CA 1.881 57.423 55.300 0.403 0.000 1.105 86 M CB -1.749 31.045 32.600 0.323 0.000 1.385 86 M HN 0.455 nan 8.290 nan 0.000 0.417 87 G N -0.563 108.432 108.800 0.324 0.000 2.396 87 G HA2 0.060 4.017 3.960 -0.005 0.000 0.214 87 G HA3 0.060 4.017 3.960 -0.005 0.000 0.214 87 G C 1.663 176.670 174.900 0.179 0.000 1.166 87 G CA 0.856 46.124 45.100 0.280 0.000 0.793 87 G HN 0.519 nan 8.290 nan 0.000 0.533 88 A N 0.592 123.503 122.820 0.153 0.000 1.873 88 A HA 0.141 4.458 4.320 -0.005 0.000 0.215 88 A C 2.267 179.867 177.584 0.028 0.000 1.186 88 A CA 1.128 53.223 52.037 0.096 0.000 0.616 88 A CB -0.418 18.653 19.000 0.120 0.000 0.823 88 A HN 0.261 nan 8.150 nan 0.000 0.442 89 L N 0.438 121.678 121.223 0.030 0.000 2.191 89 L HA -0.121 4.216 4.340 -0.005 0.000 0.212 89 L C 2.023 178.663 176.870 -0.384 0.000 1.103 89 L CA 2.047 56.798 54.840 -0.149 0.000 0.769 89 L CB -1.525 40.486 42.059 -0.079 0.000 0.908 89 L HN 0.668 nan 8.230 nan 0.000 0.438 90 N N -1.347 117.292 118.700 -0.102 0.000 2.409 90 N HA -0.157 4.580 4.740 -0.005 0.000 0.179 90 N C 1.733 177.129 175.510 -0.189 0.000 1.032 90 N CA 1.239 54.195 53.050 -0.157 0.000 0.898 90 N CB 0.175 38.597 38.487 -0.108 0.000 0.971 90 N HN 0.356 nan 8.380 nan 0.000 0.441 91 T N -2.687 111.804 114.554 -0.105 0.000 3.065 91 T HA 0.104 4.451 4.350 -0.005 0.000 0.252 91 T C 1.576 176.217 174.700 -0.098 0.000 1.099 91 T CA 0.368 62.425 62.100 -0.073 0.000 1.063 91 T CB -0.194 68.668 68.868 -0.009 0.000 0.948 91 T HN -0.044 nan 8.240 nan 0.000 0.506 92 V N 1.061 120.882 119.914 -0.154 0.000 2.488 92 V HA -0.003 4.114 4.120 -0.005 0.000 0.246 92 V C 2.794 178.749 176.094 -0.231 0.000 1.046 92 V CA 1.106 63.307 62.300 -0.166 0.000 1.053 92 V CB -0.306 31.413 31.823 -0.174 0.000 0.679 92 V HN 0.406 nan 8.190 nan 0.000 0.458 93 V N -0.180 119.509 119.914 -0.375 0.000 2.488 93 V HA -0.150 3.967 4.120 -0.005 0.000 0.246 93 V C 2.324 178.279 176.094 -0.232 0.000 1.046 93 V CA 1.594 63.638 62.300 -0.426 0.000 1.053 93 V CB -0.435 30.889 31.823 -0.832 0.000 0.679 93 V HN 0.583 nan 8.190 nan 0.000 0.458 94 E N 0.374 120.473 120.200 -0.169 0.000 2.152 94 E HA -0.119 4.228 4.350 -0.005 0.000 0.192 94 E C 1.128 177.719 176.600 -0.014 0.000 0.983 94 E CA 1.055 57.408 56.400 -0.080 0.000 0.818 94 E CB -0.109 29.557 29.700 -0.056 0.000 0.758 94 E HN 0.661 nan 8.360 nan 0.000 0.467 95 N N 0.275 118.985 118.700 0.016 0.000 2.327 95 N HA 0.121 4.858 4.740 -0.005 0.000 0.231 95 N C 0.674 176.246 175.510 0.103 0.000 1.130 95 N CA -0.189 52.946 53.050 0.142 0.000 0.845 95 N CB 0.387 38.901 38.487 0.044 0.000 1.073 95 N HN 0.020 nan 8.380 nan 0.000 0.496 96 L N 0.013 121.263 121.223 0.045 0.000 2.551 96 L HA -0.102 4.235 4.340 -0.005 0.000 0.228 96 L C 1.917 178.812 176.870 0.042 0.000 1.153 96 L CA 0.856 55.687 54.840 -0.014 0.000 0.851 96 L CB -0.513 41.493 42.059 -0.089 0.000 0.959 96 L HN 0.538 nan 8.230 nan 0.000 0.451 97 H N -3.094 115.936 119.070 -0.066 0.000 2.529 97 H HA 0.017 4.570 4.556 -0.005 0.000 0.277 97 H C 0.382 175.685 175.328 -0.041 0.000 0.999 97 H CA 0.161 56.178 56.048 -0.050 0.000 1.256 97 H CB 0.117 29.853 29.762 -0.042 0.000 1.402 97 H HN 0.079 nan 8.280 nan 0.000 0.566 98 D N 0.661 120.831 120.400 -0.384 0.000 2.438 98 D HA 0.173 4.809 4.640 -0.005 0.000 0.257 98 D C -2.022 174.178 176.300 -0.167 0.000 1.148 98 D CA -2.904 50.868 54.000 -0.380 0.000 0.902 98 D CB 1.543 42.050 40.800 -0.487 0.000 1.062 98 D HN 0.068 nan 8.370 nan 0.000 0.518 99 P HA 0.010 nan 4.420 nan 0.000 0.226 99 P C 0.531 177.806 177.300 -0.042 0.000 1.153 99 P CA 0.631 63.700 63.100 -0.052 0.000 0.777 99 P CB 0.427 32.105 31.700 -0.037 0.000 0.794 100 D N -0.488 119.869 120.400 -0.071 0.000 2.277 100 D HA -0.100 4.537 4.640 -0.005 0.000 0.208 100 D C 1.764 178.021 176.300 -0.072 0.000 0.962 100 D CA 0.825 54.783 54.000 -0.071 0.000 0.865 100 D CB 0.178 40.935 40.800 -0.073 0.000 0.939 100 D HN 0.160 nan 8.370 nan 0.000 0.510 101 K N 1.901 122.255 120.400 -0.076 0.000 2.029 101 K HA -0.091 4.226 4.320 -0.005 0.000 0.205 101 K C 2.249 178.823 176.600 -0.044 0.000 1.042 101 K CA 1.160 57.410 56.287 -0.061 0.000 0.949 101 K CB -0.737 31.722 32.500 -0.068 0.000 0.740 101 K HN 0.029 nan 8.250 nan 0.000 0.442 102 V N -0.005 119.887 119.914 -0.038 0.000 2.277 102 V HA -0.302 3.815 4.120 -0.005 0.000 0.253 102 V C 2.284 178.388 176.094 0.016 0.000 1.067 102 V CA 2.680 64.972 62.300 -0.013 0.000 1.047 102 V CB -1.707 30.110 31.823 -0.010 0.000 0.649 102 V HN 0.481 nan 8.190 nan 0.000 0.447 103 S N 1.350 117.047 115.700 -0.005 0.000 2.368 103 S HA -0.225 4.242 4.470 -0.005 0.000 0.224 103 S C 2.296 176.797 174.600 -0.165 0.000 1.029 103 S CA 2.371 60.487 58.200 -0.139 0.000 0.988 103 S CB -0.782 62.276 63.200 -0.237 0.000 0.838 103 S HN 1.110 nan 8.310 nan 0.000 0.462 104 S N 0.849 116.485 115.700 -0.105 0.000 2.368 104 S HA -0.061 4.405 4.470 -0.005 0.000 0.225 104 S C 1.885 176.452 174.600 -0.055 0.000 1.030 104 S CA 1.409 59.559 58.200 -0.084 0.000 0.999 104 S CB -1.019 62.144 63.200 -0.061 0.000 0.844 104 S HN 0.388 nan 8.310 nan 0.000 0.459 105 V N 1.802 121.696 119.914 -0.033 0.000 2.407 105 V HA -0.094 4.023 4.120 -0.005 0.000 0.248 105 V C 2.547 178.639 176.094 -0.002 0.000 1.055 105 V CA 1.873 64.169 62.300 -0.007 0.000 1.049 105 V CB -0.740 31.083 31.823 -0.001 0.000 0.662 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 L N -0.394 120.820 121.223 -0.015 0.000 2.131 106 L HA 0.004 4.341 4.340 -0.005 0.000 0.206 106 L C 2.691 179.526 176.870 -0.059 0.000 1.087 106 L CA 1.127 55.960 54.840 -0.011 0.000 0.767 106 L CB -0.725 41.363 42.059 0.048 0.000 0.917 106 L HN 0.314 nan 8.230 nan 0.000 0.441 107 A N 0.167 122.930 122.820 -0.094 0.000 1.883 107 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 107 A C 2.227 179.764 177.584 -0.078 0.000 1.186 107 A CA 1.383 53.353 52.037 -0.111 0.000 0.624 107 A CB -0.685 18.237 19.000 -0.130 0.000 0.822 107 A HN 0.244 nan 8.150 nan 0.000 0.444 108 L N -0.105 121.092 121.223 -0.044 0.000 2.012 108 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 108 L C 2.659 179.554 176.870 0.040 0.000 1.073 108 L CA 1.761 56.596 54.840 -0.009 0.000 0.748 108 L CB -1.155 40.910 42.059 0.011 0.000 0.891 108 L HN 0.274 nan 8.230 nan 0.000 0.431 109 V N -0.348 119.607 119.914 0.068 0.000 2.407 109 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 109 V C 2.522 178.701 176.094 0.143 0.000 1.055 109 V CA 1.679 64.084 62.300 0.175 0.000 1.049 109 V CB -0.918 30.985 31.823 0.134 0.000 0.662 109 V HN 0.570 nan 8.190 nan 0.000 0.455 110 G N -0.980 107.782 108.800 -0.063 0.000 2.494 110 G HA2 -0.172 3.784 3.960 -0.005 0.000 0.216 110 G HA3 -0.172 3.784 3.960 -0.005 0.000 0.216 110 G C 1.612 176.344 174.900 -0.280 0.000 1.140 110 G CA 0.623 45.609 45.100 -0.190 0.000 0.801 110 G HN 0.463 nan 8.290 nan 0.000 0.536 111 K N 0.396 120.690 120.400 -0.178 0.000 2.021 111 K HA 0.208 4.525 4.320 -0.005 0.000 0.205 111 K C 2.842 179.347 176.600 -0.158 0.000 1.047 111 K CA 1.028 57.197 56.287 -0.198 0.000 0.943 111 K CB -0.248 32.180 32.500 -0.120 0.000 0.725 111 K HN 0.138 nan 8.250 nan 0.000 0.439 112 A N 0.775 123.557 122.820 -0.064 0.000 1.873 112 A HA -0.245 4.071 4.320 -0.005 0.000 0.218 112 A C 1.853 179.342 177.584 -0.159 0.000 1.193 112 A CA 2.135 54.111 52.037 -0.101 0.000 0.629 112 A CB -1.171 17.828 19.000 -0.002 0.000 0.826 112 A HN 0.466 nan 8.150 nan 0.000 0.447 113 H N -0.424 118.663 119.070 0.028 0.000 2.421 113 H HA 0.089 4.642 4.556 -0.006 0.000 0.298 113 H C 2.392 177.732 175.328 0.020 0.000 1.087 113 H CA 1.451 57.617 56.048 0.195 0.000 1.330 113 H CB -0.276 29.767 29.762 0.469 0.000 1.388 113 H HN 0.544 nan 8.280 nan 0.000 0.526 114 A N 0.541 123.220 122.820 -0.235 0.000 1.832 114 A HA -0.101 4.215 4.320 -0.005 0.000 0.214 114 A C 2.322 179.938 177.584 0.055 0.000 1.200 114 A CA 1.476 53.321 52.037 -0.321 0.000 0.610 114 A CB -0.810 17.661 19.000 -0.880 0.000 0.842 114 A HN 0.291 nan 8.150 nan 0.000 0.444 115 L N -1.340 119.845 121.223 -0.063 0.000 1.993 115 L HA -0.106 4.231 4.340 -0.005 0.000 0.206 115 L C 2.634 179.465 176.870 -0.066 0.000 1.074 115 L CA 1.668 56.488 54.840 -0.033 0.000 0.746 115 L CB -0.485 41.530 42.059 -0.073 0.000 0.896 115 L HN 0.181 nan 8.230 nan 0.000 0.435 116 K N -0.539 119.745 120.400 -0.194 0.000 2.007 116 K HA -0.088 4.229 4.320 -0.005 0.000 0.206 116 K C 1.938 178.404 176.600 -0.224 0.000 1.047 116 K CA 1.462 57.579 56.287 -0.283 0.000 0.937 116 K CB -0.306 31.884 32.500 -0.515 0.000 0.718 116 K HN 0.374 nan 8.250 nan 0.000 0.438 117 H N -0.236 118.776 119.070 -0.097 0.000 2.548 117 H HA 0.238 4.791 4.556 -0.005 0.000 0.265 117 H C -0.024 175.259 175.328 -0.075 0.000 0.969 117 H CA -0.037 55.919 56.048 -0.153 0.000 1.155 117 H CB 0.432 30.003 29.762 -0.319 0.000 1.394 117 H HN 0.010 nan 8.280 nan 0.000 0.570 118 K N 0.616 121.114 120.400 0.163 0.000 3.088 118 K HA -0.156 4.161 4.320 -0.005 0.000 0.273 118 K C -0.843 175.973 176.600 0.359 0.000 1.111 118 K CA 0.152 56.632 56.287 0.321 0.000 0.803 118 K CB -1.187 31.452 32.500 0.232 0.000 1.226 118 K HN 0.122 nan 8.250 nan 0.000 0.485 119 V N 1.594 121.588 119.914 0.133 0.000 2.488 119 V HA 0.061 4.178 4.120 -0.005 0.000 0.277 119 V C 0.932 177.167 176.094 0.236 0.000 1.046 119 V CA -0.049 62.172 62.300 -0.132 0.000 0.986 119 V CB 1.339 33.099 31.823 -0.105 0.000 0.989 119 V HN 0.153 nan 8.190 nan 0.000 0.475 120 E N 7.392 127.857 120.200 0.442 0.000 2.415 120 E HA 0.037 4.384 4.350 -0.005 0.000 0.263 120 E C -1.345 175.305 176.600 0.085 0.000 0.995 120 E CA -1.232 55.377 56.400 0.348 0.000 0.915 120 E CB 0.961 31.007 29.700 0.577 0.000 0.951 120 E HN 0.494 nan 8.360 nan 0.000 0.449 121 P HA -0.150 nan 4.420 nan 0.000 0.222 121 P C 1.366 178.663 177.300 -0.005 0.000 1.147 121 P CA 0.564 63.300 63.100 -0.606 0.000 0.790 121 P CB 0.184 31.085 31.700 -1.331 0.000 0.780 122 V N -0.841 119.065 119.914 -0.014 0.000 2.469 122 V HA -0.252 3.865 4.120 -0.005 0.000 0.251 122 V C 2.061 178.103 176.094 -0.086 0.000 1.064 122 V CA 1.737 64.007 62.300 -0.050 0.000 1.066 122 V CB -1.377 30.345 31.823 -0.169 0.000 0.667 122 V HN -0.023 nan 8.190 nan 0.000 0.461 123 Y N -1.097 119.262 120.300 0.098 0.000 2.483 123 Y HA -0.129 4.418 4.550 -0.005 0.000 0.291 123 Y C 2.005 177.860 175.900 -0.074 0.000 1.143 123 Y CA 1.733 59.878 58.100 0.076 0.000 1.289 123 Y CB -0.551 38.043 38.460 0.223 0.000 0.983 123 Y HN 0.319 nan 8.280 nan 0.000 0.556 124 F N 0.011 120.018 119.950 0.095 0.000 2.206 124 F HA -0.120 4.404 4.527 -0.005 0.000 0.298 124 F C 2.414 178.150 175.800 -0.106 0.000 1.090 124 F CA 1.281 59.304 58.000 0.038 0.000 1.323 124 F CB -0.324 38.758 39.000 0.136 0.000 1.028 124 F HN -0.132 nan 8.300 nan 0.000 0.492 125 K N 1.012 121.323 120.400 -0.148 0.000 2.044 125 K HA -0.221 4.096 4.320 -0.005 0.000 0.210 125 K C 1.971 178.368 176.600 -0.339 0.000 1.049 125 K CA 1.969 57.885 56.287 -0.618 0.000 0.927 125 K CB -0.393 31.666 32.500 -0.735 0.000 0.713 125 K HN 0.249 nan 8.250 nan 0.000 0.443 126 I N 0.710 121.113 120.570 -0.278 0.000 2.202 126 I HA -0.252 3.915 4.170 -0.005 0.000 0.242 126 I C 2.409 178.365 176.117 -0.269 0.000 1.091 126 I CA 0.589 61.695 61.300 -0.322 0.000 1.368 126 I CB -0.256 37.483 38.000 -0.435 0.000 1.058 126 I HN 0.225 nan 8.210 nan 0.000 0.410 127 L N 0.371 121.360 121.223 -0.390 0.000 2.131 127 L HA -0.149 4.188 4.340 -0.005 0.000 0.210 127 L C 2.522 179.197 176.870 -0.326 0.000 1.092 127 L CA 1.730 56.164 54.840 -0.677 0.000 0.759 127 L CB -0.510 40.911 42.059 -1.064 0.000 0.903 127 L HN 0.051 nan 8.230 nan 0.000 0.435 128 S N -0.151 115.432 115.700 -0.194 0.000 2.370 128 S HA -0.134 4.333 4.470 -0.005 0.000 0.226 128 S C 1.866 176.430 174.600 -0.060 0.000 1.033 128 S CA 1.197 59.350 58.200 -0.077 0.000 1.011 128 S CB -0.936 62.242 63.200 -0.037 0.000 0.852 128 S HN 0.718 nan 8.310 nan 0.000 0.457 129 G N 0.911 109.657 108.800 -0.088 0.000 2.422 129 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.218 129 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.218 129 G C 1.419 176.310 174.900 -0.015 0.000 1.140 129 G CA 0.826 45.901 45.100 -0.041 0.000 0.775 129 G HN 0.431 nan 8.290 nan 0.000 0.545 130 V N 1.201 121.100 119.914 -0.026 0.000 2.307 130 V HA -0.135 3.982 4.120 -0.005 0.000 0.245 130 V C 2.764 178.827 176.094 -0.052 0.000 1.045 130 V CA 1.403 63.704 62.300 0.002 0.000 1.024 130 V CB -0.430 31.424 31.823 0.053 0.000 0.651 130 V HN 0.377 nan 8.190 nan 0.000 0.449 131 I N -0.394 120.130 120.570 -0.076 0.000 2.151 131 I HA -0.326 3.841 4.170 -0.005 0.000 0.243 131 I C 2.439 178.510 176.117 -0.077 0.000 1.080 131 I CA 1.825 63.094 61.300 -0.052 0.000 1.339 131 I CB -0.387 37.621 38.000 0.013 0.000 1.039 131 I HN 0.278 nan 8.210 nan 0.000 0.409 132 L N 0.714 121.912 121.223 -0.041 0.000 2.012 132 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 132 L C 2.580 179.386 176.870 -0.108 0.000 1.073 132 L CA 1.861 56.668 54.840 -0.055 0.000 0.748 132 L CB -0.416 41.665 42.059 0.036 0.000 0.891 132 L HN 0.215 nan 8.230 nan 0.000 0.431 133 E N -1.026 119.132 120.200 -0.071 0.000 2.114 133 E HA -0.253 4.094 4.350 -0.005 0.000 0.199 133 E C 1.962 178.473 176.600 -0.149 0.000 1.008 133 E CA 2.054 58.406 56.400 -0.080 0.000 0.810 133 E CB 0.020 29.700 29.700 -0.033 0.000 0.739 133 E HN 0.443 nan 8.360 nan 0.000 0.456 134 V N -0.286 119.529 119.914 -0.164 0.000 2.725 134 V HA -0.130 3.987 4.120 -0.005 0.000 0.247 134 V C 2.231 178.135 176.094 -0.317 0.000 1.058 134 V CA 0.754 62.930 62.300 -0.206 0.000 1.080 134 V CB 0.251 31.981 31.823 -0.156 0.000 0.713 134 V HN 0.160 nan 8.190 nan 0.000 0.465 135 V N 0.797 120.491 119.914 -0.366 0.000 2.295 135 V HA -0.276 3.841 4.120 -0.005 0.000 0.246 135 V C 2.760 178.468 176.094 -0.644 0.000 1.049 135 V CA 2.238 64.228 62.300 -0.517 0.000 1.024 135 V CB -0.921 30.455 31.823 -0.744 0.000 0.648 135 V HN 0.558 nan 8.190 nan 0.000 0.447 136 A N -0.719 121.734 122.820 -0.612 0.000 1.972 136 A HA -0.233 4.084 4.320 -0.005 0.000 0.219 136 A C 2.115 179.383 177.584 -0.527 0.000 1.169 136 A CA 1.844 53.426 52.037 -0.759 0.000 0.635 136 A CB -0.394 18.400 19.000 -0.343 0.000 0.810 136 A HN 0.665 nan 8.150 nan 0.000 0.446 137 E N -0.632 119.341 120.200 -0.378 0.000 2.230 137 E HA -0.087 4.259 4.350 -0.005 0.000 0.192 137 E C 1.743 178.139 176.600 -0.339 0.000 0.987 137 E CA 0.543 56.772 56.400 -0.284 0.000 0.841 137 E CB 0.004 29.578 29.700 -0.210 0.000 0.783 137 E HN 0.545 nan 8.360 nan 0.000 0.481 138 E N 0.295 120.194 120.200 -0.503 0.000 2.046 138 E HA -0.096 4.251 4.350 -0.005 0.000 0.190 138 E C 0.782 176.973 176.600 -0.682 0.000 0.982 138 E CA 0.910 56.909 56.400 -0.669 0.000 0.800 138 E CB -0.036 29.065 29.700 -0.999 0.000 0.756 138 E HN 0.291 nan 8.360 nan 0.000 0.449 139 F N 0.358 120.137 119.950 -0.286 0.000 2.986 139 F HA 0.350 4.873 4.527 -0.006 0.000 0.297 139 F C 1.528 177.234 175.800 -0.157 0.000 1.210 139 F CA -0.405 57.491 58.000 -0.175 0.000 1.346 139 F CB 0.086 39.035 39.000 -0.085 0.000 1.007 139 F HN -0.075 nan 8.300 nan 0.000 0.512 140 A N -0.233 122.549 122.820 -0.062 0.000 1.902 140 A HA -0.159 4.158 4.320 -0.005 0.000 0.217 140 A C 2.419 180.045 177.584 0.071 0.000 1.181 140 A CA 2.055 54.080 52.037 -0.021 0.000 0.623 140 A CB -0.723 18.240 19.000 -0.062 0.000 0.818 140 A HN 0.387 nan 8.150 nan 0.000 0.443 141 S N -0.604 115.138 115.700 0.070 0.000 2.359 141 S HA -0.140 4.327 4.470 -0.005 0.000 0.222 141 S C 0.987 175.660 174.600 0.122 0.000 1.038 141 S CA 1.414 59.663 58.200 0.082 0.000 1.051 141 S CB -0.200 63.042 63.200 0.070 0.000 0.944 141 S HN 0.700 nan 8.310 nan 0.000 0.433 142 D N -0.536 119.970 120.400 0.178 0.000 2.462 142 D HA 0.286 4.923 4.640 -0.005 0.000 0.249 142 D C -1.805 174.691 176.300 0.326 0.000 1.117 142 D CA -0.259 53.855 54.000 0.189 0.000 0.900 142 D CB 0.253 41.137 40.800 0.141 0.000 1.039 142 D HN 0.103 nan 8.370 nan 0.000 0.516 143 F N 4.940 124.930 119.950 0.067 0.000 3.050 143 F HA 0.297 4.821 4.527 -0.005 0.000 0.382 143 F C -2.336 173.494 175.800 0.050 0.000 1.246 143 F CA -1.522 56.519 58.000 0.068 0.000 1.217 143 F CB 1.211 40.265 39.000 0.089 0.000 1.795 143 F HN 0.112 nan 8.300 nan 0.000 0.622 144 P HA 0.381 nan 4.420 nan 0.000 0.278 144 P C -2.449 174.759 177.300 -0.153 0.000 1.266 144 P CA -1.450 61.608 63.100 -0.071 0.000 0.807 144 P CB 0.967 32.635 31.700 -0.053 0.000 1.094 145 P HA -0.144 nan 4.420 nan 0.000 0.218 145 P C 1.299 178.532 177.300 -0.112 0.000 1.146 145 P CA 1.402 64.451 63.100 -0.084 0.000 0.813 145 P CB 0.189 31.866 31.700 -0.038 0.000 0.778 146 E N -1.598 118.532 120.200 -0.117 0.000 2.250 146 E HA -0.029 4.317 4.350 -0.005 0.000 0.192 146 E C 1.726 178.252 176.600 -0.124 0.000 0.986 146 E CA 1.024 57.366 56.400 -0.096 0.000 0.849 146 E CB -0.900 28.758 29.700 -0.070 0.000 0.797 146 E HN 0.112 nan 8.360 nan 0.000 0.482 147 T N 0.124 114.556 114.554 -0.204 0.000 2.857 147 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 147 T C 1.703 176.241 174.700 -0.271 0.000 1.048 147 T CA 0.938 62.901 62.100 -0.229 0.000 1.139 147 T CB -0.135 68.535 68.868 -0.329 0.000 0.874 147 T HN 0.141 nan 8.240 nan 0.000 0.455 148 Q N 0.937 120.438 119.800 -0.498 0.000 2.045 148 Q HA -0.195 4.142 4.340 -0.005 0.000 0.206 148 Q C 2.495 178.511 176.000 0.026 0.000 0.991 148 Q CA 1.731 57.370 55.803 -0.273 0.000 0.851 148 Q CB -0.132 28.512 28.738 -0.156 0.000 0.911 148 Q HN 0.591 nan 8.270 nan 0.000 0.418 149 R N -0.761 119.731 120.500 -0.013 0.000 2.240 149 R HA 0.153 4.490 4.340 -0.005 0.000 0.203 149 R C 1.956 178.268 176.300 0.020 0.000 1.011 149 R CA 0.845 56.958 56.100 0.021 0.000 1.007 149 R CB -0.129 30.167 30.300 -0.006 0.000 0.911 149 R HN 0.123 nan 8.270 nan 0.000 0.468 150 A N 1.236 124.053 122.820 -0.005 0.000 1.898 150 A HA -0.096 4.221 4.320 -0.005 0.000 0.216 150 A C 1.652 179.192 177.584 -0.073 0.000 1.181 150 A CA 0.908 52.903 52.037 -0.070 0.000 0.620 150 A CB -0.916 18.009 19.000 -0.125 0.000 0.819 150 A HN 0.544 nan 8.150 nan 0.000 0.442 151 W N -0.244 121.060 121.300 0.006 0.000 2.358 151 W HA -0.060 4.596 4.660 -0.007 0.000 0.303 151 W C 2.752 179.298 176.519 0.046 0.000 1.208 151 W CA 1.596 58.981 57.345 0.067 0.000 1.274 151 W CB -0.128 29.442 29.460 0.184 0.000 1.138 151 W HN 0.376 nan 8.180 nan 0.000 0.515 152 A N -0.221 122.754 122.820 0.258 0.000 1.972 152 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 152 A C 1.838 179.466 177.584 0.073 0.000 1.169 152 A CA 1.846 53.972 52.037 0.150 0.000 0.635 152 A CB -0.579 18.485 19.000 0.107 0.000 0.810 152 A HN 0.291 nan 8.150 nan 0.000 0.446 153 K N -0.981 119.436 120.400 0.029 0.000 2.062 153 K HA -0.011 4.306 4.320 -0.005 0.000 0.205 153 K C 1.849 178.418 176.600 -0.051 0.000 1.051 153 K CA 1.024 57.297 56.287 -0.022 0.000 0.941 153 K CB -0.229 32.241 32.500 -0.049 0.000 0.719 153 K HN 0.373 nan 8.250 nan 0.000 0.440 154 L N 1.502 122.682 121.223 -0.072 0.000 2.046 154 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 154 L C 2.245 179.097 176.870 -0.029 0.000 1.077 154 L CA 1.712 56.484 54.840 -0.113 0.000 0.747 154 L CB -0.526 41.389 42.059 -0.239 0.000 0.896 154 L HN 0.101 nan 8.230 nan 0.000 0.432 155 R N -0.039 120.498 120.500 0.062 0.000 2.080 155 R HA -0.132 4.205 4.340 -0.005 0.000 0.236 155 R C 2.120 178.460 176.300 0.066 0.000 1.137 155 R CA 1.753 57.911 56.100 0.096 0.000 0.943 155 R CB -1.190 29.188 30.300 0.131 0.000 0.846 155 R HN 0.540 nan 8.270 nan 0.000 0.431 156 G N 1.298 110.125 108.800 0.044 0.000 2.443 156 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.219 156 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.219 156 G C 1.433 176.330 174.900 -0.005 0.000 1.131 156 G CA 0.492 45.623 45.100 0.052 0.000 0.775 156 G HN 0.323 nan 8.290 nan 0.000 0.547 157 L N 0.828 122.000 121.223 -0.084 0.000 2.027 157 L HA 0.106 4.443 4.340 -0.005 0.000 0.206 157 L C 2.671 179.405 176.870 -0.227 0.000 1.074 157 L CA 1.266 55.965 54.840 -0.234 0.000 0.745 157 L CB -0.581 41.335 42.059 -0.239 0.000 0.898 157 L HN 0.253 nan 8.230 nan 0.000 0.433 158 I N -1.549 118.975 120.570 -0.078 0.000 2.118 158 I HA -0.397 3.769 4.170 -0.005 0.000 0.241 158 I C 2.411 178.557 176.117 0.048 0.000 1.070 158 I CA 2.098 63.401 61.300 0.005 0.000 1.327 158 I CB -0.485 37.550 38.000 0.058 0.000 1.034 158 I HN 0.338 nan 8.210 nan 0.000 0.405 159 Y N 1.311 121.582 120.300 -0.047 0.000 2.242 159 Y HA -0.263 4.284 4.550 -0.006 0.000 0.291 159 Y C 2.751 178.611 175.900 -0.066 0.000 1.137 159 Y CA 1.654 59.726 58.100 -0.045 0.000 1.181 159 Y CB 0.063 38.506 38.460 -0.028 0.000 0.989 159 Y HN 0.228 nan 8.280 nan 0.000 0.527 160 S N -1.795 113.805 115.700 -0.167 0.000 2.446 160 S HA -0.105 4.361 4.470 -0.005 0.000 0.225 160 S C 1.444 175.980 174.600 -0.107 0.000 1.016 160 S CA 0.739 58.805 58.200 -0.224 0.000 0.943 160 S CB -0.478 62.660 63.200 -0.103 0.000 0.786 160 S HN 0.455 nan 8.310 nan 0.000 0.508 161 H N 1.553 120.522 119.070 -0.168 0.000 2.363 161 H HA 0.210 4.762 4.556 -0.006 0.000 0.301 161 H C 2.243 177.462 175.328 -0.181 0.000 1.074 161 H CA 0.953 56.915 56.048 -0.143 0.000 1.354 161 H CB -0.616 29.083 29.762 -0.105 0.000 1.397 161 H HN 0.243 nan 8.280 nan 0.000 0.516 162 V N -0.230 119.614 119.914 -0.116 0.000 2.307 162 V HA -0.238 3.879 4.120 -0.005 0.000 0.245 162 V C 2.456 178.422 176.094 -0.214 0.000 1.045 162 V CA 2.212 64.364 62.300 -0.247 0.000 1.024 162 V CB -0.772 30.755 31.823 -0.494 0.000 0.651 162 V HN 0.423 nan 8.190 nan 0.000 0.449 163 T N 0.004 114.320 114.554 -0.396 0.000 2.737 163 T HA -0.214 4.133 4.350 -0.005 0.000 0.269 163 T C 1.916 176.519 174.700 -0.161 0.000 1.040 163 T CA 1.716 63.578 62.100 -0.398 0.000 1.142 163 T CB -0.313 68.154 68.868 -0.668 0.000 0.861 163 T HN 0.575 nan 8.240 nan 0.000 0.456 164 A N 0.693 123.438 122.820 -0.124 0.000 1.968 164 A HA 0.276 4.593 4.320 -0.005 0.000 0.217 164 A C 2.569 180.124 177.584 -0.048 0.000 1.169 164 A CA 1.657 53.654 52.037 -0.066 0.000 0.638 164 A CB -0.831 18.139 19.000 -0.049 0.000 0.812 164 A HN 0.521 nan 8.150 nan 0.000 0.446 165 A N -1.258 121.524 122.820 -0.062 0.000 1.898 165 A HA -0.071 4.246 4.320 -0.005 0.000 0.216 165 A C 2.035 179.581 177.584 -0.063 0.000 1.181 165 A CA 1.413 53.403 52.037 -0.079 0.000 0.620 165 A CB -0.861 18.064 19.000 -0.125 0.000 0.819 165 A HN 0.558 nan 8.150 nan 0.000 0.442 166 Y N -0.197 120.013 120.300 -0.151 0.000 2.193 166 Y HA -0.255 4.292 4.550 -0.006 0.000 0.285 166 Y C 2.522 178.428 175.900 0.010 0.000 1.166 166 Y CA 2.052 60.085 58.100 -0.112 0.000 1.181 166 Y CB -0.067 38.213 38.460 -0.300 0.000 0.976 166 Y HN 0.217 nan 8.280 nan 0.000 0.520 167 K N 0.417 120.892 120.400 0.125 0.000 2.103 167 K HA -0.127 4.190 4.320 -0.005 0.000 0.204 167 K C 1.856 178.496 176.600 0.066 0.000 1.052 167 K CA 1.243 57.589 56.287 0.098 0.000 0.945 167 K CB -0.168 32.359 32.500 0.045 0.000 0.722 167 K HN 0.245 nan 8.250 nan 0.000 0.443 168 E N -0.268 119.947 120.200 0.025 0.000 2.209 168 E HA -0.131 4.216 4.350 -0.005 0.000 0.196 168 E C 0.970 177.575 176.600 0.009 0.000 0.993 168 E CA 1.404 57.805 56.400 0.002 0.000 0.819 168 E CB 0.200 29.882 29.700 -0.030 0.000 0.745 168 E HN 0.249 nan 8.360 nan 0.000 0.477 169 V N -4.189 115.741 119.914 0.026 0.000 3.271 169 V HA 0.481 4.597 4.120 -0.005 0.000 0.327 169 V C 0.896 177.037 176.094 0.079 0.000 1.389 169 V CA 0.460 62.778 62.300 0.030 0.000 1.156 169 V CB 0.281 32.100 31.823 -0.006 0.000 1.103 169 V HN 0.239 nan 8.190 nan 0.000 0.453 170 G N -1.339 107.524 108.800 0.105 0.000 2.213 170 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.236 170 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.236 170 G C 0.113 175.118 174.900 0.176 0.000 0.991 170 G CA 0.128 45.290 45.100 0.103 0.000 0.629 170 G HN 0.601 nan 8.290 nan 0.000 0.517 171 W N 0.000 121.337 121.300 0.061 0.000 2.388 171 W HA 0.000 4.657 4.660 -0.005 0.000 0.303 171 W CA 0.000 57.415 57.345 0.117 0.000 1.226 171 W CB 0.000 29.600 29.460 0.234 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535