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 1ury_1_A 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 0.000 176.574 176.600 -0.044 0.000 1.382 18 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 18 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 19 L N 2.958 124.145 121.223 -0.061 0.000 2.313 19 L HA 0.382 4.721 4.340 -0.001 0.000 0.282 19 L C 0.628 177.459 176.870 -0.065 0.000 1.092 19 L CA 0.187 54.981 54.840 -0.077 0.000 0.831 19 L CB 1.115 43.108 42.059 -0.111 0.000 1.159 19 L HN 0.405 nan 8.230 nan 0.000 0.442 20 S N 1.922 117.586 115.700 -0.060 0.000 2.602 20 S HA 0.055 4.524 4.470 -0.001 0.000 0.257 20 S C 1.053 175.621 174.600 -0.052 0.000 1.250 20 S CA 0.205 58.376 58.200 -0.048 0.000 0.986 20 S CB 0.612 63.787 63.200 -0.041 0.000 1.040 20 S HN 0.691 nan 8.310 nan 0.000 0.562 21 E N 0.722 120.897 120.200 -0.043 0.000 2.016 21 E HA 0.032 4.381 4.350 -0.001 0.000 0.190 21 E C 2.093 178.663 176.600 -0.050 0.000 0.985 21 E CA 1.409 57.784 56.400 -0.042 0.000 0.802 21 E CB -1.052 28.628 29.700 -0.033 0.000 0.762 21 E HN 0.725 nan 8.360 nan 0.000 0.448 22 A N 0.669 123.462 122.820 -0.045 0.000 1.902 22 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 22 A C 2.097 179.646 177.584 -0.058 0.000 1.181 22 A CA 1.762 53.773 52.037 -0.043 0.000 0.623 22 A CB -0.680 18.300 19.000 -0.034 0.000 0.818 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 E N -0.844 119.315 120.200 -0.070 0.000 2.077 23 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 23 E C 2.279 178.797 176.600 -0.138 0.000 0.989 23 E CA 1.144 57.485 56.400 -0.097 0.000 0.800 23 E CB -0.161 29.481 29.700 -0.096 0.000 0.746 23 E HN 0.572 nan 8.360 nan 0.000 0.452 24 R N 1.214 121.639 120.500 -0.125 0.000 2.103 24 R HA -0.206 4.134 4.340 -0.001 0.000 0.242 24 R C 2.129 178.351 176.300 -0.129 0.000 1.142 24 R CA 1.735 57.750 56.100 -0.141 0.000 0.960 24 R CB 0.029 30.269 30.300 -0.100 0.000 0.858 24 R HN -0.103 nan 8.270 nan 0.000 0.439 25 K N -0.857 119.489 120.400 -0.091 0.000 2.167 25 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 25 K C 1.747 178.316 176.600 -0.051 0.000 1.052 25 K CA 1.068 57.317 56.287 -0.064 0.000 0.956 25 K CB 0.085 32.557 32.500 -0.047 0.000 0.735 25 K HN 0.259 nan 8.250 nan 0.000 0.451 26 A N 0.060 122.844 122.820 -0.060 0.000 1.897 26 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 26 A C 2.165 179.738 177.584 -0.018 0.000 1.181 26 A CA 1.283 53.305 52.037 -0.025 0.000 0.620 26 A CB -0.546 18.441 19.000 -0.021 0.000 0.821 26 A HN 0.101 nan 8.150 nan 0.000 0.443 27 V N 0.045 119.862 119.914 -0.162 0.000 2.295 27 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 27 V C 2.668 178.708 176.094 -0.090 0.000 1.049 27 V CA 2.354 64.452 62.300 -0.337 0.000 1.024 27 V CB -0.881 30.543 31.823 -0.665 0.000 0.648 27 V HN 0.643 nan 8.190 nan 0.000 0.447 28 Q N -0.497 119.255 119.800 -0.079 0.000 2.119 28 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 28 Q C 2.404 178.463 176.000 0.099 0.000 0.972 28 Q CA 1.639 57.451 55.803 0.014 0.000 0.847 28 Q CB -0.383 28.333 28.738 -0.038 0.000 0.903 28 Q HN 0.681 nan 8.270 nan 0.000 0.433 29 A N 0.812 123.665 122.820 0.055 0.000 1.877 29 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 29 A C 2.022 179.649 177.584 0.071 0.000 1.186 29 A CA 1.433 53.507 52.037 0.061 0.000 0.620 29 A CB -0.505 18.518 19.000 0.038 0.000 0.822 29 A HN 0.383 nan 8.150 nan 0.000 0.443 30 M N -1.475 118.149 119.600 0.039 0.000 2.175 30 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 30 M C 2.094 178.429 176.300 0.058 0.000 1.063 30 M CA 1.598 56.802 55.300 -0.161 0.000 1.119 30 M CB -0.204 32.274 32.600 -0.203 0.000 1.377 30 M HN 0.764 nan 8.290 nan 0.000 0.415 31 W N 0.932 122.290 121.300 0.098 0.000 2.363 31 W HA -0.212 4.447 4.660 -0.002 0.000 0.296 31 W C 1.949 178.574 176.519 0.177 0.000 1.212 31 W CA 1.779 59.232 57.345 0.180 0.000 1.260 31 W CB -0.327 29.195 29.460 0.103 0.000 1.131 31 W HN 0.349 nan 8.180 nan 0.000 0.530 32 A N 1.203 124.131 122.820 0.179 0.000 1.933 32 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 32 A C 2.008 179.642 177.584 0.084 0.000 1.175 32 A CA 1.838 53.932 52.037 0.096 0.000 0.628 32 A CB -0.823 18.243 19.000 0.109 0.000 0.814 32 A HN 0.387 nan 8.150 nan 0.000 0.444 33 R N -0.610 119.975 120.500 0.143 0.000 2.075 33 R HA 0.027 4.366 4.340 -0.001 0.000 0.232 33 R C 2.074 178.494 176.300 0.201 0.000 1.126 33 R CA 1.252 57.486 56.100 0.222 0.000 0.963 33 R CB -0.483 30.075 30.300 0.431 0.000 0.858 33 R HN 0.478 nan 8.270 nan 0.000 0.435 34 L N -0.690 120.657 121.223 0.206 0.000 1.989 34 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 34 L C 2.269 179.043 176.870 -0.160 0.000 1.071 34 L CA 1.498 56.354 54.840 0.027 0.000 0.749 34 L CB -0.416 41.576 42.059 -0.113 0.000 0.890 34 L HN 0.211 nan 8.230 nan 0.000 0.431 35 Y N 0.171 120.211 120.300 -0.433 0.000 2.497 35 Y HA -0.166 4.383 4.550 -0.001 0.000 0.292 35 Y C 2.352 178.149 175.900 -0.172 0.000 1.137 35 Y CA 0.776 58.636 58.100 -0.401 0.000 1.285 35 Y CB -0.124 38.045 38.460 -0.484 0.000 0.991 35 Y HN 0.163 nan 8.280 nan 0.000 0.556 36 A N 0.344 123.165 122.820 0.002 0.000 2.131 36 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 36 A C 0.722 178.262 177.584 -0.074 0.000 1.158 36 A CA 1.564 53.597 52.037 -0.007 0.000 0.665 36 A CB -0.667 18.346 19.000 0.020 0.000 0.795 36 A HN 0.680 nan 8.150 nan 0.000 0.460 37 N N -0.696 117.929 118.700 -0.125 0.000 2.672 37 N HA 0.065 4.804 4.740 -0.001 0.000 0.295 37 N C 0.595 175.975 175.510 -0.216 0.000 1.924 37 N CA 0.622 53.583 53.050 -0.149 0.000 0.851 37 N CB 0.624 39.046 38.487 -0.108 0.000 1.281 37 N HN 0.309 nan 8.380 nan 0.000 0.494 38 S N 1.145 116.628 115.700 -0.362 0.000 2.383 38 S HA -0.266 4.203 4.470 -0.001 0.000 0.229 38 S C 1.749 176.186 174.600 -0.271 0.000 1.030 38 S CA 1.218 59.139 58.200 -0.465 0.000 1.002 38 S CB -0.191 62.405 63.200 -1.008 0.000 0.829 38 S HN 0.528 nan 8.310 nan 0.000 0.467 39 E N 1.799 121.869 120.200 -0.217 0.000 2.046 39 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 39 E C 1.300 177.842 176.600 -0.096 0.000 0.982 39 E CA 1.287 57.609 56.400 -0.130 0.000 0.800 39 E CB -0.755 28.883 29.700 -0.103 0.000 0.756 39 E HN 0.480 nan 8.360 nan 0.000 0.449 40 D N 1.485 121.825 120.400 -0.100 0.000 2.097 40 D HA -0.086 4.554 4.640 -0.001 0.000 0.197 40 D C 2.340 178.590 176.300 -0.082 0.000 0.984 40 D CA 1.040 54.990 54.000 -0.083 0.000 0.826 40 D CB -0.346 40.404 40.800 -0.082 0.000 0.973 40 D HN 0.033 nan 8.370 nan 0.000 0.460 41 V N 1.238 121.092 119.914 -0.099 0.000 2.252 41 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 41 V C 2.550 178.609 176.094 -0.057 0.000 1.056 41 V CA 2.287 64.535 62.300 -0.087 0.000 1.022 41 V CB -1.069 30.689 31.823 -0.107 0.000 0.641 41 V HN 0.278 nan 8.190 nan 0.000 0.445 42 G N -0.412 108.356 108.800 -0.054 0.000 2.418 42 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 42 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 42 G C 1.782 176.678 174.900 -0.007 0.000 1.158 42 G CA 1.340 46.434 45.100 -0.010 0.000 0.771 42 G HN 0.585 nan 8.290 nan 0.000 0.545 43 V N -0.179 119.720 119.914 -0.025 0.000 2.548 43 V HA 0.208 4.327 4.120 -0.001 0.000 0.249 43 V C 2.843 178.920 176.094 -0.030 0.000 1.055 43 V CA 1.914 64.197 62.300 -0.028 0.000 1.065 43 V CB -0.575 31.222 31.823 -0.044 0.000 0.681 43 V HN 0.396 nan 8.190 nan 0.000 0.462 44 A N 0.745 123.543 122.820 -0.036 0.000 1.877 44 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 44 A C 2.190 179.761 177.584 -0.020 0.000 1.186 44 A CA 2.205 54.221 52.037 -0.035 0.000 0.620 44 A CB -0.742 18.228 19.000 -0.049 0.000 0.822 44 A HN 0.598 nan 8.150 nan 0.000 0.443 45 I N -0.427 120.130 120.570 -0.022 0.000 2.151 45 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 45 I C 2.456 178.565 176.117 -0.012 0.000 1.080 45 I CA 1.407 62.697 61.300 -0.018 0.000 1.339 45 I CB -0.246 37.740 38.000 -0.023 0.000 1.039 45 I HN 0.314 nan 8.210 nan 0.000 0.409 46 L N -0.462 120.748 121.223 -0.021 0.000 2.109 46 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 46 L C 2.543 179.454 176.870 0.068 0.000 1.086 46 L CA 0.728 55.549 54.840 -0.031 0.000 0.760 46 L CB -0.329 41.739 42.059 0.016 0.000 0.910 46 L HN 0.086 nan 8.230 nan 0.000 0.437 47 V N 0.050 120.001 119.914 0.062 0.000 2.255 47 V HA -0.340 3.779 4.120 -0.001 0.000 0.247 47 V C 2.655 178.795 176.094 0.077 0.000 1.051 47 V CA 2.057 64.398 62.300 0.068 0.000 1.018 47 V CB -0.653 31.170 31.823 0.000 0.000 0.641 47 V HN 0.468 nan 8.190 nan 0.000 0.445 48 R N -0.835 119.698 120.500 0.055 0.000 2.091 48 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 48 R C 2.266 178.644 176.300 0.130 0.000 1.136 48 R CA 2.109 58.248 56.100 0.065 0.000 0.959 48 R CB -0.440 29.892 30.300 0.053 0.000 0.856 48 R HN 0.464 nan 8.270 nan 0.000 0.437 49 F N 0.470 120.387 119.950 -0.056 0.000 2.095 49 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 49 F C 1.529 177.316 175.800 -0.021 0.000 1.104 49 F CA 1.521 59.483 58.000 -0.063 0.000 1.232 49 F CB -0.495 38.275 39.000 -0.384 0.000 0.987 49 F HN -0.036 nan 8.300 nan 0.000 0.475 50 F N -0.543 119.420 119.950 0.022 0.000 2.367 50 F HA -0.042 4.484 4.527 -0.002 0.000 0.298 50 F C 2.332 178.089 175.800 -0.072 0.000 1.094 50 F CA 0.802 58.739 58.000 -0.104 0.000 1.409 50 F CB -1.205 37.780 39.000 -0.026 0.000 1.064 50 F HN -0.193 nan 8.300 nan 0.000 0.528 51 V N 0.189 120.161 119.914 0.098 0.000 2.379 51 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 51 V C 1.855 177.898 176.094 -0.084 0.000 1.044 51 V CA 1.766 64.075 62.300 0.015 0.000 1.036 51 V CB -0.452 31.370 31.823 -0.001 0.000 0.664 51 V HN 0.310 nan 8.190 nan 0.000 0.453 52 N N -0.962 117.635 118.700 -0.171 0.000 2.373 52 N HA 0.089 4.828 4.740 -0.001 0.000 0.181 52 N C -0.114 174.811 175.510 -0.975 0.000 1.082 52 N CA 0.487 53.234 53.050 -0.506 0.000 0.885 52 N CB 0.363 38.533 38.487 -0.529 0.000 0.977 52 N HN 0.459 nan 8.380 nan 0.000 0.462 53 F N 0.508 120.387 119.950 -0.118 0.000 2.710 53 F HA 0.351 4.878 4.527 -0.000 0.000 0.345 53 F C -1.722 174.025 175.800 -0.088 0.000 1.362 53 F CA -1.771 56.157 58.000 -0.120 0.000 1.175 53 F CB 1.793 40.664 39.000 -0.215 0.000 1.561 53 F HN -0.175 nan 8.300 nan 0.000 0.593 54 P HA -0.192 nan 4.420 nan 0.000 0.219 54 P C 1.711 179.072 177.300 0.102 0.000 1.146 54 P CA 1.600 64.754 63.100 0.089 0.000 0.808 54 P CB 0.110 31.835 31.700 0.042 0.000 0.779 55 S N 0.785 116.567 115.700 0.136 0.000 2.387 55 S HA -0.203 4.266 4.470 -0.001 0.000 0.230 55 S C 2.212 176.839 174.600 0.046 0.000 1.035 55 S CA 1.422 59.703 58.200 0.136 0.000 1.014 55 S CB -1.548 61.817 63.200 0.275 0.000 0.836 55 S HN 0.192 nan 8.310 nan 0.000 0.466 56 A N 2.822 125.686 122.820 0.073 0.000 2.070 56 A HA -0.065 4.254 4.320 -0.001 0.000 0.220 56 A C 2.169 179.950 177.584 0.329 0.000 1.159 56 A CA 1.468 53.456 52.037 -0.082 0.000 0.656 56 A CB -0.688 18.174 19.000 -0.229 0.000 0.800 56 A HN 0.827 nan 8.150 nan 0.000 0.453 57 K N 0.693 121.242 120.400 0.248 0.000 2.525 57 K HA -0.127 4.193 4.320 -0.001 0.000 0.192 57 K C 1.628 178.143 176.600 -0.143 0.000 1.029 57 K CA 0.984 57.293 56.287 0.037 0.000 1.029 57 K CB -0.273 32.175 32.500 -0.086 0.000 0.814 57 K HN 0.729 nan 8.250 nan 0.000 0.503 58 Q N 0.051 119.708 119.800 -0.237 0.000 2.291 58 Q HA -0.183 4.156 4.340 -0.001 0.000 0.206 58 Q C 0.660 176.405 176.000 -0.426 0.000 0.976 58 Q CA 1.290 56.858 55.803 -0.392 0.000 0.875 58 Q CB -0.561 27.884 28.738 -0.488 0.000 0.927 58 Q HN 0.559 nan 8.270 nan 0.000 0.450 59 Y N -0.592 119.582 120.300 -0.211 0.000 2.511 59 Y HA 0.189 4.738 4.550 -0.001 0.000 0.279 59 Y C -0.061 175.451 175.900 -0.646 0.000 1.157 59 Y CA -0.290 57.578 58.100 -0.387 0.000 1.300 59 Y CB 0.463 38.633 38.460 -0.483 0.000 1.052 59 Y HN -0.010 nan 8.280 nan 0.000 0.529 60 F N -0.104 119.641 119.950 -0.342 0.000 2.366 60 F HA 0.206 4.732 4.527 -0.001 0.000 0.366 60 F C 1.366 176.827 175.800 -0.565 0.000 1.096 60 F CA -1.065 56.586 58.000 -0.581 0.000 1.060 60 F CB 1.142 39.292 39.000 -1.416 0.000 1.282 60 F HN -0.110 nan 8.300 nan 0.000 0.450 61 S N 1.129 116.722 115.700 -0.179 0.000 2.387 61 S HA -0.257 4.212 4.470 -0.001 0.000 0.230 61 S C 1.663 176.208 174.600 -0.092 0.000 1.035 61 S CA 1.308 59.437 58.200 -0.118 0.000 1.014 61 S CB -0.133 63.041 63.200 -0.044 0.000 0.836 61 S HN 0.589 nan 8.310 nan 0.000 0.466 62 Q N 0.703 120.471 119.800 -0.055 0.000 2.331 62 Q HA 0.200 4.539 4.340 -0.001 0.000 0.203 62 Q C 1.117 177.190 176.000 0.121 0.000 0.944 62 Q CA 0.775 56.617 55.803 0.066 0.000 0.892 62 Q CB -0.271 28.566 28.738 0.165 0.000 0.983 62 Q HN 0.987 nan 8.270 nan 0.000 0.482 63 F N -1.927 118.001 119.950 -0.038 0.000 2.837 63 F HA 0.377 4.903 4.527 -0.002 0.000 0.328 63 F C 1.135 176.835 175.800 -0.166 0.000 1.173 63 F CA -0.792 57.145 58.000 -0.105 0.000 1.160 63 F CB -0.125 38.767 39.000 -0.180 0.000 1.115 63 F HN -0.158 nan 8.300 nan 0.000 0.512 64 K N -0.080 120.104 120.400 -0.360 0.000 2.211 64 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 64 K C 0.452 176.798 176.600 -0.422 0.000 1.047 64 K CA 1.868 57.884 56.287 -0.452 0.000 0.935 64 K CB -0.643 31.521 32.500 -0.561 0.000 0.728 64 K HN 0.469 nan 8.250 nan 0.000 0.452 65 H N -0.330 118.731 119.070 -0.015 0.000 2.672 65 H HA 0.260 4.815 4.556 -0.002 0.000 0.277 65 H C -0.045 175.297 175.328 0.023 0.000 1.074 65 H CA -0.361 55.688 56.048 0.001 0.000 1.173 65 H CB 0.117 29.877 29.762 -0.004 0.000 1.558 65 H HN 0.163 nan 8.280 nan 0.000 0.539 66 M N 1.093 120.765 119.600 0.121 0.000 2.217 66 M HA 0.020 4.499 4.480 -0.001 0.000 0.354 66 M C 0.639 176.977 176.300 0.065 0.000 1.225 66 M CA 0.596 55.952 55.300 0.094 0.000 1.137 66 M CB 0.966 33.624 32.600 0.098 0.000 1.576 66 M HN 0.102 nan 8.290 nan 0.000 0.461 67 E N 0.909 121.135 120.200 0.044 0.000 2.354 67 E HA 0.025 4.374 4.350 -0.001 0.000 0.203 67 E C -0.592 176.016 176.600 0.013 0.000 0.841 67 E CA -0.032 56.385 56.400 0.030 0.000 1.046 67 E CB 0.466 30.182 29.700 0.028 0.000 1.040 67 E HN 0.664 nan 8.360 nan 0.000 0.504 68 D N 2.227 122.631 120.400 0.007 0.000 2.412 68 D HA -0.037 4.602 4.640 -0.001 0.000 0.257 68 D C -1.513 174.777 176.300 -0.017 0.000 1.217 68 D CA -1.489 52.508 54.000 -0.005 0.000 0.897 68 D CB 1.094 41.891 40.800 -0.005 0.000 1.132 68 D HN -0.068 nan 8.370 nan 0.000 0.493 69 P HA -0.164 nan 4.420 nan 0.000 0.218 69 P C 1.562 178.839 177.300 -0.039 0.000 1.148 69 P CA 0.930 64.014 63.100 -0.028 0.000 0.822 69 P CB 0.245 31.932 31.700 -0.022 0.000 0.784 70 L N -0.629 120.575 121.223 -0.031 0.000 2.156 70 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 70 L C 2.762 179.610 176.870 -0.037 0.000 1.095 70 L CA 1.323 56.144 54.840 -0.032 0.000 0.770 70 L CB -0.883 41.161 42.059 -0.024 0.000 0.914 70 L HN -0.038 nan 8.230 nan 0.000 0.439 71 E N 0.197 120.376 120.200 -0.035 0.000 2.112 71 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 71 E C 2.301 178.859 176.600 -0.070 0.000 0.979 71 E CA 0.965 57.343 56.400 -0.036 0.000 0.814 71 E CB -0.030 29.660 29.700 -0.017 0.000 0.762 71 E HN 0.270 nan 8.360 nan 0.000 0.460 72 M N 0.256 119.796 119.600 -0.100 0.000 2.108 72 M HA -0.174 4.306 4.480 -0.001 0.000 0.261 72 M C 2.270 178.448 176.300 -0.204 0.000 1.066 72 M CA 1.643 56.820 55.300 -0.205 0.000 1.107 72 M CB -0.162 32.324 32.600 -0.190 0.000 1.356 72 M HN 0.172 nan 8.290 nan 0.000 0.406 73 E N 0.217 120.343 120.200 -0.122 0.000 2.204 73 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 73 E C 1.598 178.149 176.600 -0.082 0.000 0.989 73 E CA 0.940 57.283 56.400 -0.096 0.000 0.824 73 E CB 0.191 29.852 29.700 -0.065 0.000 0.756 73 E HN 0.455 nan 8.360 nan 0.000 0.477 74 R N 0.132 120.588 120.500 -0.073 0.000 2.317 74 R HA 0.103 4.442 4.340 -0.001 0.000 0.208 74 R C 0.640 176.912 176.300 -0.047 0.000 0.914 74 R CA -0.040 56.031 56.100 -0.049 0.000 1.060 74 R CB 0.471 30.751 30.300 -0.033 0.000 1.015 74 R HN -0.110 nan 8.270 nan 0.000 0.498 75 S N 1.383 117.033 115.700 -0.083 0.000 2.474 75 S HA 0.158 4.627 4.470 -0.001 0.000 0.276 75 S C -1.756 172.827 174.600 -0.027 0.000 1.227 75 S CA -1.702 56.465 58.200 -0.056 0.000 1.050 75 S CB 1.064 64.198 63.200 -0.111 0.000 0.939 75 S HN -0.107 nan 8.310 nan 0.000 0.490 76 P HA -0.161 nan 4.420 nan 0.000 0.215 76 P C 1.467 178.823 177.300 0.093 0.000 1.153 76 P CA 1.022 64.151 63.100 0.049 0.000 0.853 76 P CB 0.070 31.804 31.700 0.057 0.000 0.788 77 Q N -0.775 119.117 119.800 0.153 0.000 2.124 77 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 77 Q C 1.905 178.073 176.000 0.279 0.000 0.977 77 Q CA 1.058 57.019 55.803 0.263 0.000 0.850 77 Q CB -0.583 28.372 28.738 0.360 0.000 0.901 77 Q HN 0.075 nan 8.270 nan 0.000 0.429 78 L N 1.169 122.431 121.223 0.066 0.000 1.994 78 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 78 L C 2.034 178.895 176.870 -0.015 0.000 1.071 78 L CA 1.866 56.578 54.840 -0.213 0.000 0.745 78 L CB -0.953 40.700 42.059 -0.677 0.000 0.892 78 L HN 0.195 nan 8.230 nan 0.000 0.431 79 R N -0.205 120.289 120.500 -0.009 0.000 2.120 79 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 79 R C 2.285 178.632 176.300 0.077 0.000 1.123 79 R CA 1.492 57.604 56.100 0.020 0.000 0.975 79 R CB -0.214 30.086 30.300 0.001 0.000 0.866 79 R HN 0.442 nan 8.270 nan 0.000 0.446 80 K N 0.022 120.493 120.400 0.117 0.000 2.062 80 K HA -0.188 4.131 4.320 -0.001 0.000 0.205 80 K C 2.166 178.876 176.600 0.182 0.000 1.051 80 K CA 1.258 57.626 56.287 0.136 0.000 0.941 80 K CB -0.137 32.450 32.500 0.146 0.000 0.719 80 K HN 0.166 nan 8.250 nan 0.000 0.440 81 H N 0.416 119.588 119.070 0.171 0.000 2.387 81 H HA -0.024 4.532 4.556 -0.001 0.000 0.299 81 H C 1.681 177.100 175.328 0.153 0.000 1.090 81 H CA 1.672 57.851 56.048 0.218 0.000 1.332 81 H CB -0.007 29.951 29.762 0.328 0.000 1.386 81 H HN 0.368 nan 8.280 nan 0.000 0.516 82 A N -0.133 122.858 122.820 0.286 0.000 1.902 82 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 82 A C 2.838 180.512 177.584 0.150 0.000 1.181 82 A CA 1.972 54.124 52.037 0.191 0.000 0.623 82 A CB -0.951 18.101 19.000 0.087 0.000 0.818 82 A HN 0.517 nan 8.150 nan 0.000 0.443 83 S N -1.046 114.720 115.700 0.111 0.000 2.382 83 S HA -0.184 4.285 4.470 -0.001 0.000 0.228 83 S C 2.217 176.888 174.600 0.119 0.000 1.027 83 S CA 1.514 59.765 58.200 0.085 0.000 0.991 83 S CB -0.330 62.907 63.200 0.060 0.000 0.823 83 S HN 0.408 nan 8.310 nan 0.000 0.469 84 R N 0.878 121.442 120.500 0.106 0.000 2.092 84 R HA 0.158 4.497 4.340 -0.001 0.000 0.231 84 R C 2.266 178.629 176.300 0.106 0.000 1.119 84 R CA 1.193 57.339 56.100 0.077 0.000 0.970 84 R CB -1.480 28.811 30.300 -0.014 0.000 0.864 84 R HN 0.426 nan 8.270 nan 0.000 0.440 85 V N 0.686 120.693 119.914 0.154 0.000 2.307 85 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 85 V C 2.333 178.572 176.094 0.242 0.000 1.045 85 V CA 1.520 63.944 62.300 0.207 0.000 1.024 85 V CB -0.405 31.587 31.823 0.281 0.000 0.651 85 V HN 0.214 nan 8.190 nan 0.000 0.449 86 M N 0.365 120.133 119.600 0.279 0.000 2.159 86 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 86 M C 2.315 178.919 176.300 0.506 0.000 1.063 86 M CA 2.072 57.628 55.300 0.426 0.000 1.110 86 M CB -1.583 31.181 32.600 0.273 0.000 1.374 86 M HN 0.483 nan 8.290 nan 0.000 0.411 87 G N -0.020 108.984 108.800 0.340 0.000 2.421 87 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.216 87 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.216 87 G C 1.685 176.700 174.900 0.192 0.000 1.171 87 G CA 1.160 46.436 45.100 0.292 0.000 0.775 87 G HN 0.530 nan 8.290 nan 0.000 0.543 88 A N 0.734 123.639 122.820 0.142 0.000 1.858 88 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 88 A C 2.429 180.020 177.584 0.011 0.000 1.190 88 A CA 1.326 53.403 52.037 0.068 0.000 0.617 88 A CB -0.515 18.522 19.000 0.061 0.000 0.827 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 L N -0.378 120.861 121.223 0.026 0.000 2.131 89 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 89 L C 2.481 179.126 176.870 -0.374 0.000 1.092 89 L CA 1.549 56.295 54.840 -0.156 0.000 0.759 89 L CB -0.697 41.309 42.059 -0.087 0.000 0.903 89 L HN 0.563 nan 8.230 nan 0.000 0.435 90 N N -0.019 118.659 118.700 -0.037 0.000 2.084 90 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 90 N C 1.689 177.100 175.510 -0.164 0.000 1.030 90 N CA 2.098 55.123 53.050 -0.042 0.000 0.849 90 N CB -0.079 38.537 38.487 0.215 0.000 1.012 90 N HN 0.115 nan 8.380 nan 0.000 0.423 91 T N -0.262 114.243 114.554 -0.081 0.000 2.665 91 T HA -0.129 4.220 4.350 -0.001 0.000 0.268 91 T C 1.951 176.561 174.700 -0.150 0.000 1.035 91 T CA 1.586 63.634 62.100 -0.086 0.000 1.151 91 T CB -0.562 68.281 68.868 -0.042 0.000 0.862 91 T HN 0.047 nan 8.240 nan 0.000 0.438 92 V N 1.022 120.815 119.914 -0.201 0.000 2.295 92 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 92 V C 2.693 178.606 176.094 -0.302 0.000 1.049 92 V CA 1.320 63.476 62.300 -0.240 0.000 1.024 92 V CB -0.748 30.924 31.823 -0.251 0.000 0.648 92 V HN 0.311 nan 8.190 nan 0.000 0.447 93 V N -0.246 119.393 119.914 -0.457 0.000 2.295 93 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 93 V C 2.592 178.498 176.094 -0.312 0.000 1.049 93 V CA 1.765 63.754 62.300 -0.518 0.000 1.024 93 V CB -0.632 30.615 31.823 -0.960 0.000 0.648 93 V HN 0.517 nan 8.190 nan 0.000 0.447 94 E N 0.489 120.539 120.200 -0.249 0.000 2.204 94 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 94 E C 1.197 177.787 176.600 -0.016 0.000 0.989 94 E CA 0.949 57.283 56.400 -0.111 0.000 0.824 94 E CB -0.431 29.221 29.700 -0.081 0.000 0.756 94 E HN 0.702 nan 8.360 nan 0.000 0.477 95 N N 0.007 118.685 118.700 -0.037 0.000 2.380 95 N HA 0.173 4.912 4.740 -0.001 0.000 0.255 95 N C 0.841 176.315 175.510 -0.059 0.000 1.158 95 N CA -0.111 52.949 53.050 0.017 0.000 0.878 95 N CB 0.373 38.814 38.487 -0.077 0.000 1.138 95 N HN -0.022 nan 8.380 nan 0.000 0.509 96 L N 0.730 121.933 121.223 -0.033 0.000 2.456 96 L HA -0.145 4.194 4.340 -0.001 0.000 0.224 96 L C 2.193 179.035 176.870 -0.047 0.000 1.148 96 L CA 0.841 55.625 54.840 -0.093 0.000 0.825 96 L CB -0.397 41.582 42.059 -0.133 0.000 0.937 96 L HN 0.584 nan 8.230 nan 0.000 0.450 97 H N -2.036 116.972 119.070 -0.104 0.000 2.535 97 H HA 0.010 4.565 4.556 -0.001 0.000 0.273 97 H C 0.077 175.365 175.328 -0.067 0.000 0.983 97 H CA 0.250 56.250 56.048 -0.080 0.000 1.238 97 H CB -0.155 29.566 29.762 -0.068 0.000 1.412 97 H HN 0.169 nan 8.280 nan 0.000 0.562 98 D N 1.688 121.724 120.400 -0.607 0.000 2.458 98 D HA 0.217 4.856 4.640 -0.001 0.000 0.258 98 D C -1.951 174.200 176.300 -0.249 0.000 1.134 98 D CA -2.583 51.133 54.000 -0.473 0.000 0.915 98 D CB 1.461 41.897 40.800 -0.606 0.000 1.028 98 D HN -0.021 nan 8.370 nan 0.000 0.508 99 P HA -0.078 nan 4.420 nan 0.000 0.218 99 P C 0.709 177.962 177.300 -0.078 0.000 1.146 99 P CA 0.847 63.883 63.100 -0.107 0.000 0.813 99 P CB 0.423 32.085 31.700 -0.063 0.000 0.778 100 D N -1.456 118.894 120.400 -0.083 0.000 2.333 100 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 100 D C 1.797 178.059 176.300 -0.063 0.000 0.984 100 D CA 0.665 54.633 54.000 -0.054 0.000 0.873 100 D CB 0.220 40.991 40.800 -0.048 0.000 0.935 100 D HN 0.050 nan 8.370 nan 0.000 0.521 101 K N 1.002 121.344 120.400 -0.097 0.000 2.155 101 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 101 K C 2.000 178.543 176.600 -0.094 0.000 1.052 101 K CA 0.445 56.678 56.287 -0.090 0.000 0.948 101 K CB -0.239 32.197 32.500 -0.107 0.000 0.728 101 K HN 0.042 nan 8.250 nan 0.000 0.448 102 V N -0.989 118.851 119.914 -0.123 0.000 2.358 102 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 102 V C 1.746 177.772 176.094 -0.113 0.000 1.047 102 V CA 2.254 64.462 62.300 -0.154 0.000 1.035 102 V CB -0.505 31.181 31.823 -0.228 0.000 0.658 102 V HN 0.240 nan 8.190 nan 0.000 0.452 103 S N 1.414 117.097 115.700 -0.028 0.000 2.368 103 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 103 S C 2.196 176.826 174.600 0.051 0.000 1.030 103 S CA 1.972 60.248 58.200 0.126 0.000 0.999 103 S CB -0.499 62.776 63.200 0.124 0.000 0.844 103 S HN 1.005 nan 8.310 nan 0.000 0.459 104 S N 1.128 116.827 115.700 -0.001 0.000 2.387 104 S HA -0.012 4.457 4.470 -0.001 0.000 0.226 104 S C 1.885 176.474 174.600 -0.018 0.000 1.026 104 S CA 0.966 59.159 58.200 -0.011 0.000 0.972 104 S CB -0.694 62.494 63.200 -0.019 0.000 0.814 104 S HN 0.274 nan 8.310 nan 0.000 0.477 105 V N 2.189 122.083 119.914 -0.033 0.000 2.343 105 V HA -0.061 4.058 4.120 -0.001 0.000 0.247 105 V C 2.491 178.561 176.094 -0.041 0.000 1.051 105 V CA 1.651 63.929 62.300 -0.037 0.000 1.036 105 V CB -0.779 31.011 31.823 -0.055 0.000 0.654 105 V HN 0.478 nan 8.190 nan 0.000 0.451 106 L N -0.382 120.811 121.223 -0.050 0.000 2.395 106 L HA -0.003 4.336 4.340 -0.001 0.000 0.218 106 L C 2.494 179.333 176.870 -0.052 0.000 1.130 106 L CA 1.001 55.804 54.840 -0.062 0.000 0.826 106 L CB -0.532 41.486 42.059 -0.068 0.000 0.941 106 L HN 0.361 nan 8.230 nan 0.000 0.451 107 A N -0.448 122.358 122.820 -0.023 0.000 1.943 107 A HA -0.061 4.258 4.320 -0.001 0.000 0.213 107 A C 2.037 179.600 177.584 -0.034 0.000 1.181 107 A CA 0.558 52.576 52.037 -0.032 0.000 0.653 107 A CB -0.267 18.721 19.000 -0.020 0.000 0.833 107 A HN 0.189 nan 8.150 nan 0.000 0.451 108 L N -0.091 121.122 121.223 -0.018 0.000 2.042 108 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 108 L C 2.564 179.445 176.870 0.019 0.000 1.076 108 L CA 1.449 56.291 54.840 0.003 0.000 0.749 108 L CB -0.906 41.160 42.059 0.012 0.000 0.893 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 V N -0.698 119.206 119.914 -0.017 0.000 2.283 109 V HA -0.144 3.975 4.120 -0.001 0.000 0.243 109 V C 2.551 178.592 176.094 -0.087 0.000 1.039 109 V CA 1.667 63.936 62.300 -0.050 0.000 1.016 109 V CB -1.310 30.443 31.823 -0.117 0.000 0.650 109 V HN 0.531 nan 8.190 nan 0.000 0.449 110 G N 0.056 108.767 108.800 -0.148 0.000 2.514 110 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 110 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 110 G C 1.631 176.424 174.900 -0.178 0.000 1.198 110 G CA 1.192 46.200 45.100 -0.155 0.000 0.780 110 G HN 0.469 nan 8.290 nan 0.000 0.565 111 K N 0.651 120.978 120.400 -0.120 0.000 2.032 111 K HA -0.050 4.269 4.320 -0.001 0.000 0.209 111 K C 2.981 179.566 176.600 -0.025 0.000 1.048 111 K CA 1.112 57.332 56.287 -0.112 0.000 0.927 111 K CB -0.325 32.144 32.500 -0.051 0.000 0.712 111 K HN 0.287 nan 8.250 nan 0.000 0.441 112 A N 1.294 124.175 122.820 0.102 0.000 1.908 112 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 112 A C 1.783 179.614 177.584 0.411 0.000 1.181 112 A CA 1.711 53.894 52.037 0.245 0.000 0.627 112 A CB -0.731 18.473 19.000 0.340 0.000 0.818 112 A HN 0.288 nan 8.150 nan 0.000 0.445 113 H N -0.464 118.702 119.070 0.161 0.000 2.395 113 H HA 0.171 4.727 4.556 -0.001 0.000 0.299 113 H C 2.413 177.768 175.328 0.044 0.000 1.070 113 H CA 1.105 57.266 56.048 0.188 0.000 1.356 113 H CB -0.365 29.600 29.762 0.338 0.000 1.401 113 H HN 0.506 nan 8.280 nan 0.000 0.524 114 A N 0.290 122.967 122.820 -0.238 0.000 1.855 114 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 114 A C 2.275 179.906 177.584 0.078 0.000 1.191 114 A CA 1.351 53.145 52.037 -0.405 0.000 0.613 114 A CB -0.539 17.942 19.000 -0.865 0.000 0.829 114 A HN 0.310 nan 8.150 nan 0.000 0.442 115 L N -1.616 119.624 121.223 0.028 0.000 2.189 115 L HA 0.037 4.376 4.340 -0.001 0.000 0.199 115 L C 2.553 179.429 176.870 0.010 0.000 1.074 115 L CA 0.808 55.676 54.840 0.047 0.000 0.783 115 L CB -0.437 41.627 42.059 0.010 0.000 0.955 115 L HN 0.232 nan 8.230 nan 0.000 0.460 116 K N -0.415 119.955 120.400 -0.050 0.000 2.025 116 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 116 K C 1.847 178.249 176.600 -0.331 0.000 1.049 116 K CA 1.206 57.337 56.287 -0.261 0.000 0.933 116 K CB 0.003 32.199 32.500 -0.508 0.000 0.714 116 K HN 0.478 nan 8.250 nan 0.000 0.438 117 H N -0.347 118.692 119.070 -0.051 0.000 2.750 117 H HA 0.185 4.740 4.556 -0.001 0.000 0.263 117 H C -0.124 175.202 175.328 -0.003 0.000 0.964 117 H CA 0.008 55.995 56.048 -0.102 0.000 1.205 117 H CB 0.705 30.286 29.762 -0.302 0.000 1.454 117 H HN 0.035 nan 8.280 nan 0.000 0.503 118 K N 1.290 121.824 120.400 0.223 0.000 3.148 118 K HA -0.119 4.200 4.320 -0.001 0.000 0.267 118 K C -0.671 176.171 176.600 0.402 0.000 0.996 118 K CA 0.131 56.669 56.287 0.417 0.000 0.737 118 K CB -1.561 31.165 32.500 0.376 0.000 1.308 118 K HN 0.029 nan 8.250 nan 0.000 0.470 119 V N 1.873 121.839 119.914 0.088 0.000 2.465 119 V HA 0.062 4.181 4.120 -0.001 0.000 0.279 119 V C 0.947 177.077 176.094 0.060 0.000 1.045 119 V CA -0.479 61.663 62.300 -0.264 0.000 0.938 119 V CB 1.422 32.977 31.823 -0.447 0.000 0.986 119 V HN 0.186 nan 8.190 nan 0.000 0.467 120 E N 7.404 127.804 120.200 0.333 0.000 2.415 120 E HA 0.050 4.399 4.350 -0.001 0.000 0.263 120 E C -1.575 175.047 176.600 0.036 0.000 0.995 120 E CA -1.361 55.193 56.400 0.257 0.000 0.915 120 E CB 0.639 30.644 29.700 0.508 0.000 0.951 120 E HN 0.440 nan 8.360 nan 0.000 0.449 121 P HA -0.150 nan 4.420 nan 0.000 0.219 121 P C 1.463 178.805 177.300 0.071 0.000 1.146 121 P CA 0.581 63.378 63.100 -0.505 0.000 0.808 121 P CB 0.167 31.288 31.700 -0.965 0.000 0.779 122 V N -1.186 118.754 119.914 0.042 0.000 2.515 122 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 122 V C 2.081 178.155 176.094 -0.034 0.000 1.058 122 V CA 1.574 63.892 62.300 0.030 0.000 1.064 122 V CB -1.353 30.415 31.823 -0.091 0.000 0.675 122 V HN -0.043 nan 8.190 nan 0.000 0.461 123 Y N -0.841 119.516 120.300 0.095 0.000 2.315 123 Y HA -0.186 4.363 4.550 -0.002 0.000 0.288 123 Y C 2.062 177.928 175.900 -0.057 0.000 1.154 123 Y CA 1.970 60.118 58.100 0.081 0.000 1.229 123 Y CB -0.670 37.890 38.460 0.167 0.000 0.980 123 Y HN 0.310 nan 8.280 nan 0.000 0.540 124 F N 0.244 120.268 119.950 0.123 0.000 2.102 124 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 124 F C 2.459 178.201 175.800 -0.098 0.000 1.105 124 F CA 1.854 59.880 58.000 0.044 0.000 1.239 124 F CB -0.547 38.543 39.000 0.150 0.000 0.991 124 F HN -0.107 nan 8.300 nan 0.000 0.474 125 K N 0.842 121.198 120.400 -0.072 0.000 2.044 125 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 125 K C 1.935 178.381 176.600 -0.256 0.000 1.049 125 K CA 1.918 57.947 56.287 -0.431 0.000 0.927 125 K CB -0.425 31.705 32.500 -0.616 0.000 0.713 125 K HN 0.255 nan 8.250 nan 0.000 0.443 126 I N 0.502 120.942 120.570 -0.217 0.000 2.252 126 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 126 I C 2.247 178.234 176.117 -0.216 0.000 1.102 126 I CA 0.473 61.607 61.300 -0.275 0.000 1.385 126 I CB -0.249 37.511 38.000 -0.402 0.000 1.064 126 I HN 0.240 nan 8.210 nan 0.000 0.414 127 L N 0.387 121.412 121.223 -0.329 0.000 2.056 127 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 127 L C 2.549 179.229 176.870 -0.317 0.000 1.078 127 L CA 1.843 56.266 54.840 -0.694 0.000 0.749 127 L CB -0.687 40.810 42.059 -0.937 0.000 0.901 127 L HN 0.034 nan 8.230 nan 0.000 0.433 128 S N -0.098 115.495 115.700 -0.179 0.000 2.370 128 S HA -0.136 4.334 4.470 -0.001 0.000 0.226 128 S C 1.889 176.464 174.600 -0.042 0.000 1.033 128 S CA 1.147 59.310 58.200 -0.062 0.000 1.011 128 S CB -0.971 62.210 63.200 -0.032 0.000 0.852 128 S HN 0.723 nan 8.310 nan 0.000 0.457 129 G N 1.025 109.782 108.800 -0.072 0.000 2.422 129 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 129 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 129 G C 1.445 176.347 174.900 0.003 0.000 1.146 129 G CA 0.971 46.053 45.100 -0.029 0.000 0.769 129 G HN 0.430 nan 8.290 nan 0.000 0.547 130 V N 1.085 121.001 119.914 0.004 0.000 2.343 130 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 130 V C 2.780 178.867 176.094 -0.012 0.000 1.051 130 V CA 1.492 63.815 62.300 0.039 0.000 1.036 130 V CB -0.382 31.491 31.823 0.083 0.000 0.654 130 V HN 0.392 nan 8.190 nan 0.000 0.451 131 I N -0.670 119.880 120.570 -0.032 0.000 2.163 131 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 131 I C 2.396 178.490 176.117 -0.039 0.000 1.085 131 I CA 1.298 62.594 61.300 -0.006 0.000 1.347 131 I CB -0.371 37.666 38.000 0.061 0.000 1.044 131 I HN 0.263 nan 8.210 nan 0.000 0.408 132 L N 0.581 121.791 121.223 -0.023 0.000 2.083 132 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 132 L C 2.469 179.267 176.870 -0.119 0.000 1.083 132 L CA 1.858 56.662 54.840 -0.060 0.000 0.752 132 L CB -1.224 40.857 42.059 0.037 0.000 0.899 132 L HN 0.275 nan 8.230 nan 0.000 0.433 133 E N -0.666 119.490 120.200 -0.073 0.000 2.106 133 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 133 E C 2.153 178.671 176.600 -0.137 0.000 0.984 133 E CA 1.174 57.521 56.400 -0.088 0.000 0.806 133 E CB -0.109 29.573 29.700 -0.029 0.000 0.750 133 E HN 0.254 nan 8.360 nan 0.000 0.458 134 V N -0.235 119.609 119.914 -0.115 0.000 2.379 134 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 134 V C 2.405 178.393 176.094 -0.176 0.000 1.044 134 V CA 1.389 63.615 62.300 -0.124 0.000 1.036 134 V CB -0.312 31.465 31.823 -0.077 0.000 0.664 134 V HN 0.156 nan 8.190 nan 0.000 0.453 135 V N 0.464 120.246 119.914 -0.220 0.000 2.407 135 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 135 V C 2.694 178.517 176.094 -0.452 0.000 1.055 135 V CA 1.960 64.101 62.300 -0.266 0.000 1.049 135 V CB -1.037 30.425 31.823 -0.603 0.000 0.662 135 V HN 0.556 nan 8.190 nan 0.000 0.455 136 A N -0.427 121.992 122.820 -0.668 0.000 1.902 136 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 136 A C 2.175 179.456 177.584 -0.505 0.000 1.181 136 A CA 1.838 53.296 52.037 -0.965 0.000 0.623 136 A CB -0.424 18.181 19.000 -0.659 0.000 0.818 136 A HN 0.610 nan 8.150 nan 0.000 0.443 137 E N -0.433 119.577 120.200 -0.316 0.000 2.051 137 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 137 E C 2.026 178.476 176.600 -0.250 0.000 0.991 137 E CA 1.200 57.465 56.400 -0.224 0.000 0.799 137 E CB -0.105 29.494 29.700 -0.168 0.000 0.748 137 E HN 0.497 nan 8.360 nan 0.000 0.449 138 E N -0.130 119.888 120.200 -0.304 0.000 2.106 138 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 138 E C 0.799 176.970 176.600 -0.714 0.000 0.984 138 E CA 0.937 57.041 56.400 -0.493 0.000 0.806 138 E CB 0.033 29.396 29.700 -0.561 0.000 0.750 138 E HN 0.269 nan 8.360 nan 0.000 0.458 139 F N -0.340 119.485 119.950 -0.208 0.000 2.908 139 F HA 0.385 4.912 4.527 -0.001 0.000 0.328 139 F C 1.466 177.209 175.800 -0.095 0.000 1.211 139 F CA -0.290 57.647 58.000 -0.105 0.000 1.291 139 F CB 0.149 39.142 39.000 -0.011 0.000 0.962 139 F HN -0.116 nan 8.300 nan 0.000 0.505 140 A N -0.511 122.277 122.820 -0.054 0.000 2.032 140 A HA -0.168 4.151 4.320 -0.001 0.000 0.221 140 A C 2.131 179.762 177.584 0.077 0.000 1.165 140 A CA 2.008 54.031 52.037 -0.023 0.000 0.645 140 A CB -0.497 18.463 19.000 -0.066 0.000 0.807 140 A HN 0.305 nan 8.150 nan 0.000 0.453 141 S N -0.977 114.771 115.700 0.079 0.000 2.634 141 S HA 0.123 4.592 4.470 -0.001 0.000 0.221 141 S C 0.254 174.937 174.600 0.140 0.000 0.952 141 S CA 0.329 58.583 58.200 0.090 0.000 0.930 141 S CB 0.050 63.280 63.200 0.050 0.000 0.780 141 S HN 0.560 nan 8.310 nan 0.000 0.498 142 D N -0.018 120.515 120.400 0.221 0.000 3.007 142 D HA 0.197 4.836 4.640 -0.001 0.000 0.363 142 D C -1.054 175.449 176.300 0.338 0.000 1.474 142 D CA -0.325 53.822 54.000 0.245 0.000 0.767 142 D CB -0.253 40.710 40.800 0.272 0.000 1.227 142 D HN 0.244 nan 8.370 nan 0.000 0.471 143 F N 2.065 122.065 119.950 0.083 0.000 2.739 143 F HA 0.358 4.884 4.527 -0.001 0.000 0.345 143 F C -2.091 173.742 175.800 0.055 0.000 1.373 143 F CA -1.612 56.428 58.000 0.066 0.000 1.160 143 F CB 0.999 40.029 39.000 0.049 0.000 1.137 143 F HN -0.101 nan 8.300 nan 0.000 0.524 144 P HA 0.133 nan 4.420 nan 0.000 0.272 144 P C -2.338 174.892 177.300 -0.118 0.000 1.240 144 P CA -1.030 62.050 63.100 -0.033 0.000 0.791 144 P CB 0.636 32.330 31.700 -0.010 0.000 0.978 145 P HA -0.233 nan 4.420 nan 0.000 0.217 145 P C 1.602 178.843 177.300 -0.098 0.000 1.158 145 P CA 1.671 64.726 63.100 -0.075 0.000 0.887 145 P CB -0.143 31.538 31.700 -0.032 0.000 0.792 146 E N -0.827 119.327 120.200 -0.077 0.000 2.085 146 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 146 E C 1.543 178.086 176.600 -0.094 0.000 0.994 146 E CA 1.914 58.273 56.400 -0.068 0.000 0.801 146 E CB -0.487 29.185 29.700 -0.048 0.000 0.743 146 E HN 0.185 nan 8.360 nan 0.000 0.453 147 T N 0.979 115.446 114.554 -0.144 0.000 2.812 147 T HA -0.118 4.231 4.350 -0.001 0.000 0.264 147 T C 1.898 176.449 174.700 -0.249 0.000 1.042 147 T CA 1.249 63.252 62.100 -0.162 0.000 1.140 147 T CB -0.165 68.588 68.868 -0.191 0.000 0.870 147 T HN 0.262 nan 8.240 nan 0.000 0.445 148 Q N 0.707 120.199 119.800 -0.513 0.000 2.112 148 Q HA -0.112 4.227 4.340 -0.001 0.000 0.206 148 Q C 2.590 178.560 176.000 -0.050 0.000 0.987 148 Q CA 1.423 57.005 55.803 -0.369 0.000 0.858 148 Q CB -0.160 28.426 28.738 -0.254 0.000 0.905 148 Q HN 0.443 nan 8.270 nan 0.000 0.420 149 R N -0.013 120.454 120.500 -0.055 0.000 2.075 149 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 149 R C 2.362 178.658 176.300 -0.006 0.000 1.126 149 R CA 1.050 57.140 56.100 -0.016 0.000 0.963 149 R CB -0.427 29.855 30.300 -0.030 0.000 0.858 149 R HN 0.225 nan 8.270 nan 0.000 0.435 150 A N 0.600 123.399 122.820 -0.034 0.000 1.892 150 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 150 A C 1.813 179.317 177.584 -0.133 0.000 1.188 150 A CA 1.400 53.374 52.037 -0.104 0.000 0.631 150 A CB -0.956 17.951 19.000 -0.155 0.000 0.822 150 A HN 0.454 nan 8.150 nan 0.000 0.447 151 W N -0.505 120.766 121.300 -0.050 0.000 2.388 151 W HA 0.003 4.663 4.660 -0.001 0.000 0.294 151 W C 2.804 179.329 176.519 0.010 0.000 1.212 151 W CA 1.470 58.820 57.345 0.008 0.000 1.271 151 W CB -0.224 29.292 29.460 0.093 0.000 1.126 151 W HN 0.403 nan 8.180 nan 0.000 0.535 152 A N 0.517 123.468 122.820 0.218 0.000 1.902 152 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 152 A C 1.946 179.568 177.584 0.063 0.000 1.181 152 A CA 1.781 53.895 52.037 0.129 0.000 0.623 152 A CB -0.595 18.457 19.000 0.087 0.000 0.818 152 A HN 0.267 nan 8.150 nan 0.000 0.443 153 K N -0.847 119.564 120.400 0.018 0.000 2.097 153 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 153 K C 1.901 178.476 176.600 -0.042 0.000 1.050 153 K CA 1.209 57.486 56.287 -0.017 0.000 0.938 153 K CB -0.411 32.062 32.500 -0.046 0.000 0.718 153 K HN 0.410 nan 8.250 nan 0.000 0.442 154 L N 1.943 123.119 121.223 -0.078 0.000 2.017 154 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 154 L C 2.440 179.284 176.870 -0.043 0.000 1.073 154 L CA 1.647 56.410 54.840 -0.129 0.000 0.745 154 L CB -0.519 41.379 42.059 -0.268 0.000 0.894 154 L HN 0.051 nan 8.230 nan 0.000 0.432 155 R N -0.107 120.419 120.500 0.043 0.000 2.083 155 R HA -0.141 4.199 4.340 -0.001 0.000 0.237 155 R C 2.098 178.435 176.300 0.060 0.000 1.137 155 R CA 1.654 57.799 56.100 0.075 0.000 0.951 155 R CB -1.064 29.303 30.300 0.111 0.000 0.851 155 R HN 0.561 nan 8.270 nan 0.000 0.434 156 G N 1.457 110.288 108.800 0.051 0.000 2.408 156 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 156 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 156 G C 1.624 176.572 174.900 0.080 0.000 1.150 156 G CA 0.626 45.770 45.100 0.072 0.000 0.776 156 G HN 0.405 nan 8.290 nan 0.000 0.542 157 L N -0.165 121.072 121.223 0.024 0.000 2.056 157 L HA 0.077 4.416 4.340 -0.001 0.000 0.207 157 L C 2.689 179.545 176.870 -0.023 0.000 1.078 157 L CA 1.072 55.908 54.840 -0.006 0.000 0.749 157 L CB -0.222 41.776 42.059 -0.100 0.000 0.901 157 L HN 0.189 nan 8.230 nan 0.000 0.433 158 I N -0.762 119.789 120.570 -0.032 0.000 2.163 158 I HA -0.358 3.811 4.170 -0.001 0.000 0.243 158 I C 2.374 178.519 176.117 0.046 0.000 1.085 158 I CA 1.668 62.955 61.300 -0.021 0.000 1.347 158 I CB -0.324 37.685 38.000 0.015 0.000 1.044 158 I HN 0.343 nan 8.210 nan 0.000 0.408 159 Y N 0.933 121.204 120.300 -0.048 0.000 2.263 159 Y HA -0.203 4.346 4.550 -0.001 0.000 0.292 159 Y C 2.780 178.644 175.900 -0.061 0.000 1.130 159 Y CA 1.276 59.336 58.100 -0.067 0.000 1.179 159 Y CB -0.328 38.110 38.460 -0.036 0.000 0.998 159 Y HN 0.068 nan 8.280 nan 0.000 0.532 160 S N -0.653 115.062 115.700 0.024 0.000 2.351 160 S HA -0.237 4.232 4.470 -0.001 0.000 0.220 160 S C 1.875 176.434 174.600 -0.069 0.000 1.035 160 S CA 1.647 59.825 58.200 -0.036 0.000 1.031 160 S CB -0.617 62.625 63.200 0.070 0.000 0.928 160 S HN 0.615 nan 8.310 nan 0.000 0.433 161 H N -0.233 118.753 119.070 -0.140 0.000 2.421 161 H HA -0.008 4.548 4.556 -0.001 0.000 0.298 161 H C 2.153 177.369 175.328 -0.186 0.000 1.087 161 H CA 1.399 57.363 56.048 -0.140 0.000 1.330 161 H CB -0.087 29.604 29.762 -0.118 0.000 1.388 161 H HN 0.210 nan 8.280 nan 0.000 0.526 162 V N 0.298 120.123 119.914 -0.149 0.000 2.453 162 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 162 V C 2.408 178.333 176.094 -0.281 0.000 1.048 162 V CA 1.692 63.806 62.300 -0.309 0.000 1.049 162 V CB -0.407 31.027 31.823 -0.649 0.000 0.672 162 V HN 0.434 nan 8.190 nan 0.000 0.457 163 T N 0.490 114.793 114.554 -0.418 0.000 2.708 163 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 163 T C 2.078 176.679 174.700 -0.165 0.000 1.037 163 T CA 1.740 63.602 62.100 -0.398 0.000 1.146 163 T CB -0.408 68.135 68.868 -0.541 0.000 0.865 163 T HN 0.555 nan 8.240 nan 0.000 0.435 164 A N 1.327 124.053 122.820 -0.158 0.000 1.940 164 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 164 A C 2.602 180.146 177.584 -0.066 0.000 1.176 164 A CA 2.004 53.971 52.037 -0.116 0.000 0.631 164 A CB -1.058 17.838 19.000 -0.173 0.000 0.814 164 A HN 0.524 nan 8.150 nan 0.000 0.446 165 A N -1.676 121.107 122.820 -0.062 0.000 1.930 165 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 165 A C 2.078 179.649 177.584 -0.022 0.000 1.175 165 A CA 1.436 53.444 52.037 -0.049 0.000 0.627 165 A CB -0.780 18.175 19.000 -0.075 0.000 0.815 165 A HN 0.603 nan 8.150 nan 0.000 0.443 166 Y N 0.396 120.619 120.300 -0.128 0.000 2.181 166 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 166 Y C 2.558 178.490 175.900 0.054 0.000 1.146 166 Y CA 1.950 60.010 58.100 -0.066 0.000 1.164 166 Y CB -0.014 38.310 38.460 -0.226 0.000 0.982 166 Y HN 0.217 nan 8.280 nan 0.000 0.515 167 K N 0.081 120.570 120.400 0.149 0.000 2.026 167 K HA -0.260 4.059 4.320 -0.001 0.000 0.208 167 K C 1.976 178.617 176.600 0.068 0.000 1.048 167 K CA 1.670 58.023 56.287 0.109 0.000 0.929 167 K CB -0.343 32.186 32.500 0.047 0.000 0.713 167 K HN 0.391 nan 8.250 nan 0.000 0.439 168 E N 0.850 121.066 120.200 0.027 0.000 2.267 168 E HA -0.161 4.188 4.350 -0.001 0.000 0.197 168 E C 1.481 178.089 176.600 0.012 0.000 0.998 168 E CA 0.699 57.102 56.400 0.005 0.000 0.830 168 E CB 0.237 29.925 29.700 -0.021 0.000 0.751 168 E HN -0.007 nan 8.360 nan 0.000 0.491 169 V N -0.906 119.024 119.914 0.027 0.000 3.660 169 V HA 0.218 4.337 4.120 -0.001 0.000 0.276 169 V C 1.085 177.216 176.094 0.062 0.000 1.317 169 V CA 0.894 63.210 62.300 0.026 0.000 1.097 169 V CB 0.900 32.715 31.823 -0.012 0.000 0.863 169 V HN 0.545 nan 8.190 nan 0.000 0.438 170 G N -1.653 107.205 108.800 0.097 0.000 2.154 170 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.186 170 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.186 170 G C 0.182 175.169 174.900 0.145 0.000 1.000 170 G CA -0.041 45.115 45.100 0.092 0.000 0.664 170 G HN 0.341 nan 8.290 nan 0.000 0.513 171 W N 0.000 121.334 121.300 0.056 0.000 2.388 171 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 171 W CA 0.000 57.416 57.345 0.118 0.000 1.226 171 W CB 0.000 29.619 29.460 0.265 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535