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 1y9k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVVIERIPKE AIPKSLLLLA DPSERQIATY VQRGLTYVAK QGGSVIGVYV DATA SEQUENCE LLETRPKTXE IXNIAVAEHL QGKGIGKKLL RHAVETAKGY GXSKLEVGTG DATA SEQUENCE NSSVSQLALY QKCGFRIFSI DFDYFSKHYE EEIIENGIVC RDXIRLAXEL DATA SEQUENCE N 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 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 V N 3.088 123.018 119.914 0.026 0.000 2.461 3 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 3 V C -0.029 176.086 176.094 0.036 0.000 1.047 3 V CA -0.420 61.897 62.300 0.028 0.000 0.955 3 V CB 1.263 33.102 31.823 0.027 0.000 0.988 3 V HN 0.815 nan 8.190 nan 0.000 0.471 4 V N 6.827 126.761 119.914 0.032 0.000 2.417 4 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 4 V C -0.139 175.971 176.094 0.026 0.000 1.024 4 V CA -0.450 61.873 62.300 0.038 0.000 0.861 4 V CB 1.603 33.447 31.823 0.035 0.000 0.985 4 V HN 0.653 nan 8.190 nan 0.000 0.436 5 I N 5.235 125.822 120.570 0.029 0.000 2.404 5 I HA 0.636 4.806 4.170 -0.000 0.000 0.293 5 I C -0.079 176.041 176.117 0.006 0.000 0.992 5 I CA -0.296 60.975 61.300 -0.048 0.000 1.149 5 I CB 1.642 39.503 38.000 -0.232 0.000 1.315 5 I HN 0.813 nan 8.210 nan 0.000 0.446 6 E N 5.520 125.724 120.200 0.007 0.000 2.413 6 E HA 0.504 4.854 4.350 -0.000 0.000 0.277 6 E C -1.168 175.441 176.600 0.015 0.000 0.958 6 E CA -1.212 55.232 56.400 0.074 0.000 0.779 6 E CB 1.775 31.499 29.700 0.041 0.000 1.278 6 E HN 0.388 nan 8.360 nan 0.000 0.456 7 R N 1.124 121.603 120.500 -0.035 0.000 2.643 7 R HA 0.331 4.671 4.340 -0.000 0.000 0.270 7 R C 0.057 176.225 176.300 -0.222 0.000 1.061 7 R CA 0.088 55.976 56.100 -0.354 0.000 1.107 7 R CB 0.233 30.323 30.300 -0.349 0.000 0.999 7 R HN 0.544 nan 8.270 nan 0.000 0.460 8 I N -0.007 120.404 120.570 -0.265 0.000 2.785 8 I HA 0.553 4.723 4.170 -0.000 0.000 0.302 8 I C -2.444 173.585 176.117 -0.148 0.000 1.069 8 I CA -2.900 58.307 61.300 -0.155 0.000 1.045 8 I CB 2.197 40.128 38.000 -0.115 0.000 1.236 8 I HN 0.391 nan 8.210 nan 0.000 0.429 9 P HA 0.169 nan 4.420 nan 0.000 0.274 9 P C -0.102 177.159 177.300 -0.065 0.000 1.231 9 P CA -0.488 62.568 63.100 -0.074 0.000 0.790 9 P CB 0.862 32.533 31.700 -0.049 0.000 0.951 10 K N 1.190 121.557 120.400 -0.054 0.000 2.280 10 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 10 K C 0.716 177.295 176.600 -0.035 0.000 1.047 10 K CA 1.514 57.776 56.287 -0.043 0.000 0.942 10 K CB -0.386 32.094 32.500 -0.033 0.000 0.739 10 K HN 0.294 nan 8.250 nan 0.000 0.457 11 E N 0.796 120.977 120.200 -0.032 0.000 2.511 11 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 11 E C 0.950 177.535 176.600 -0.025 0.000 1.066 11 E CA 0.794 57.179 56.400 -0.026 0.000 0.871 11 E CB 0.401 30.088 29.700 -0.022 0.000 0.863 11 E HN 0.496 nan 8.360 nan 0.000 0.520 12 A N 0.668 123.470 122.820 -0.030 0.000 2.609 12 A HA 0.257 4.577 4.320 -0.000 0.000 0.286 12 A C 0.467 178.034 177.584 -0.028 0.000 1.138 12 A CA -0.583 51.437 52.037 -0.028 0.000 0.960 12 A CB -0.560 18.422 19.000 -0.031 0.000 1.208 12 A HN 0.294 nan 8.150 nan 0.000 0.541 13 I N -1.107 119.446 120.570 -0.028 0.000 2.710 13 I HA 0.295 4.464 4.170 -0.000 0.000 0.286 13 I C -2.145 173.967 176.117 -0.009 0.000 1.181 13 I CA -1.451 59.836 61.300 -0.022 0.000 1.430 13 I CB 0.190 38.179 38.000 -0.018 0.000 1.367 13 I HN -0.002 nan 8.210 nan 0.000 0.577 14 P HA 0.140 nan 4.420 nan 0.000 0.252 14 P C 0.129 177.441 177.300 0.020 0.000 1.727 14 P CA -0.211 62.895 63.100 0.010 0.000 1.134 14 P CB 0.692 32.401 31.700 0.015 0.000 1.876 15 K N 1.268 121.676 120.400 0.013 0.000 2.089 15 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 15 K C 2.137 178.754 176.600 0.028 0.000 1.048 15 K CA 2.236 58.533 56.287 0.016 0.000 0.926 15 K CB -0.238 32.265 32.500 0.005 0.000 0.714 15 K HN 0.410 nan 8.250 nan 0.000 0.448 16 S N 1.366 117.081 115.700 0.025 0.000 2.389 16 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 16 S C 1.869 176.493 174.600 0.039 0.000 1.048 16 S CA 1.569 59.787 58.200 0.029 0.000 1.117 16 S CB -0.654 62.560 63.200 0.025 0.000 1.020 16 S HN 0.184 nan 8.310 nan 0.000 0.430 17 L N 1.271 122.521 121.223 0.043 0.000 2.179 17 L HA 0.292 4.632 4.340 -0.000 0.000 0.208 17 L C 2.265 179.175 176.870 0.067 0.000 1.096 17 L CA 1.093 55.964 54.840 0.053 0.000 0.779 17 L CB -0.746 41.343 42.059 0.051 0.000 0.922 17 L HN 0.320 nan 8.230 nan 0.000 0.443 18 L N -1.475 119.793 121.223 0.074 0.000 2.131 18 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 18 L C 2.244 179.179 176.870 0.109 0.000 1.092 18 L CA 0.918 55.822 54.840 0.107 0.000 0.759 18 L CB -0.420 41.704 42.059 0.109 0.000 0.903 18 L HN 0.245 nan 8.230 nan 0.000 0.435 19 L N -0.957 120.313 121.223 0.078 0.000 2.376 19 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 19 L C 2.313 179.218 176.870 0.058 0.000 1.133 19 L CA 0.155 55.038 54.840 0.072 0.000 0.816 19 L CB -0.152 41.939 42.059 0.052 0.000 0.933 19 L HN 0.250 nan 8.230 nan 0.000 0.449 20 L N -0.128 121.128 121.223 0.055 0.000 2.093 20 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 20 L C 2.423 179.317 176.870 0.040 0.000 1.085 20 L CA 2.063 56.927 54.840 0.040 0.000 0.755 20 L CB -0.544 41.540 42.059 0.042 0.000 0.904 20 L HN 0.147 nan 8.230 nan 0.000 0.435 21 A N -2.205 120.657 122.820 0.070 0.000 2.044 21 A HA 0.069 4.389 4.320 -0.000 0.000 0.213 21 A C 0.428 178.081 177.584 0.115 0.000 1.169 21 A CA 0.623 52.710 52.037 0.083 0.000 0.724 21 A CB -0.094 18.969 19.000 0.104 0.000 0.840 21 A HN 0.400 nan 8.150 nan 0.000 0.463 22 D N -1.432 119.054 120.400 0.143 0.000 2.402 22 D HA 0.363 5.003 4.640 -0.000 0.000 0.252 22 D C -2.521 173.881 176.300 0.169 0.000 1.294 22 D CA -1.777 52.351 54.000 0.212 0.000 0.948 22 D CB 1.591 42.600 40.800 0.348 0.000 1.202 22 D HN -0.117 nan 8.370 nan 0.000 0.561 23 P HA -0.039 nan 4.420 nan 0.000 0.226 23 P C 0.081 177.486 177.300 0.175 0.000 1.146 23 P CA 0.614 63.746 63.100 0.053 0.000 0.773 23 P CB 0.306 31.939 31.700 -0.111 0.000 0.772 24 S N -0.516 115.377 115.700 0.321 0.000 2.437 24 S HA 0.202 4.672 4.470 -0.000 0.000 0.305 24 S C 1.026 175.708 174.600 0.136 0.000 1.109 24 S CA -0.609 57.743 58.200 0.254 0.000 1.099 24 S CB 0.917 64.304 63.200 0.311 0.000 1.004 24 S HN -0.056 nan 8.310 nan 0.000 0.475 25 E N 2.984 123.228 120.200 0.073 0.000 2.208 25 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 25 E C 1.903 178.493 176.600 -0.017 0.000 0.988 25 E CA 0.482 56.894 56.400 0.019 0.000 0.828 25 E CB 0.080 29.788 29.700 0.013 0.000 0.763 25 E HN 0.656 nan 8.360 nan 0.000 0.478 26 R N 0.519 121.017 120.500 -0.002 0.000 2.090 26 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 26 R C 2.370 178.641 176.300 -0.048 0.000 1.110 26 R CA 1.037 57.120 56.100 -0.028 0.000 0.973 26 R CB 0.204 30.492 30.300 -0.020 0.000 0.869 26 R HN 0.086 nan 8.270 nan 0.000 0.440 27 Q N 0.413 120.207 119.800 -0.010 0.000 2.002 27 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 27 Q C 2.252 178.122 176.000 -0.217 0.000 0.988 27 Q CA 1.697 57.510 55.803 0.016 0.000 0.843 27 Q CB -0.340 28.502 28.738 0.173 0.000 0.908 27 Q HN 0.410 nan 8.270 nan 0.000 0.420 28 I N 1.162 121.558 120.570 -0.290 0.000 2.145 28 I HA -0.334 3.836 4.170 -0.000 0.000 0.244 28 I C 2.477 178.190 176.117 -0.675 0.000 1.075 28 I CA 1.330 62.219 61.300 -0.685 0.000 1.332 28 I CB -0.530 37.332 38.000 -0.230 0.000 1.033 28 I HN 0.128 nan 8.210 nan 0.000 0.410 29 A N 0.808 123.438 122.820 -0.317 0.000 1.940 29 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 29 A C 2.464 179.935 177.584 -0.189 0.000 1.176 29 A CA 2.643 54.557 52.037 -0.205 0.000 0.631 29 A CB -1.344 17.590 19.000 -0.110 0.000 0.814 29 A HN 0.577 nan 8.150 nan 0.000 0.446 30 T N -1.609 112.839 114.554 -0.178 0.000 2.699 30 T HA -0.288 4.061 4.350 -0.000 0.000 0.268 30 T C 1.724 176.431 174.700 0.012 0.000 1.036 30 T CA 1.882 63.950 62.100 -0.054 0.000 1.147 30 T CB -0.757 68.128 68.868 0.030 0.000 0.862 30 T HN 0.845 nan 8.240 nan 0.000 0.446 31 Y N 1.429 121.748 120.300 0.032 0.000 2.497 31 Y HA 0.507 5.057 4.550 0.000 0.000 0.265 31 Y C 2.432 178.347 175.900 0.024 0.000 1.111 31 Y CA -0.163 57.955 58.100 0.031 0.000 1.288 31 Y CB -0.823 37.662 38.460 0.041 0.000 1.082 31 Y HN 0.174 nan 8.280 nan 0.000 0.536 32 V N -1.281 118.611 119.914 -0.036 0.000 2.453 32 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 32 V C 2.364 178.464 176.094 0.010 0.000 1.048 32 V CA 1.946 64.256 62.300 0.016 0.000 1.049 32 V CB -0.690 31.099 31.823 -0.057 0.000 0.672 32 V HN 0.431 nan 8.190 nan 0.000 0.457 33 Q N 1.052 120.844 119.800 -0.013 0.000 2.096 33 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 33 Q C 2.403 178.411 176.000 0.012 0.000 0.982 33 Q CA 2.271 58.070 55.803 -0.006 0.000 0.850 33 Q CB -0.150 28.580 28.738 -0.013 0.000 0.901 33 Q HN 0.703 nan 8.270 nan 0.000 0.422 34 R N -1.104 119.418 120.500 0.035 0.000 2.254 34 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 34 R C 1.003 177.326 176.300 0.039 0.000 0.957 34 R CA 0.454 56.576 56.100 0.037 0.000 1.024 34 R CB 0.451 30.782 30.300 0.050 0.000 0.952 34 R HN 0.117 nan 8.270 nan 0.000 0.484 35 G N 0.023 108.861 108.800 0.063 0.000 2.938 35 G HA2 0.592 4.552 3.960 -0.000 0.000 0.258 35 G HA3 0.592 4.552 3.960 -0.000 0.000 0.258 35 G C -1.103 173.822 174.900 0.042 0.000 1.356 35 G CA -0.713 44.426 45.100 0.066 0.000 1.052 35 G HN -0.032 nan 8.290 nan 0.000 0.550 36 L N 0.479 121.744 121.223 0.070 0.000 2.349 36 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 36 L C -0.427 176.478 176.870 0.059 0.000 0.996 36 L CA -0.600 54.263 54.840 0.040 0.000 0.825 36 L CB 2.246 44.387 42.059 0.136 0.000 1.243 36 L HN 0.316 nan 8.230 nan 0.000 0.412 37 T N 1.571 116.034 114.554 -0.151 0.000 2.771 37 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 37 T C -0.935 173.496 174.700 -0.447 0.000 0.982 37 T CA -0.405 61.600 62.100 -0.158 0.000 0.978 37 T CB 0.654 69.468 68.868 -0.091 0.000 0.930 37 T HN 0.137 nan 8.240 nan 0.000 0.447 38 Y N 1.461 121.474 120.300 -0.479 0.000 2.393 38 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 38 Y C 0.228 175.878 175.900 -0.416 0.000 0.988 38 Y CA -1.297 56.489 58.100 -0.523 0.000 1.078 38 Y CB 1.470 39.414 38.460 -0.859 0.000 1.203 38 Y HN 0.522 nan 8.280 nan 0.000 0.453 39 V N -0.247 119.595 119.914 -0.121 0.000 2.815 39 V HA 1.010 5.130 4.120 -0.000 0.000 0.314 39 V C -0.343 175.724 176.094 -0.045 0.000 1.064 39 V CA -1.215 61.044 62.300 -0.069 0.000 0.952 39 V CB 1.460 33.255 31.823 -0.046 0.000 1.020 39 V HN 0.915 nan 8.190 nan 0.000 0.439 40 A N 3.456 126.270 122.820 -0.011 0.000 2.292 40 A HA 0.779 5.099 4.320 -0.000 0.000 0.319 40 A C -0.102 177.487 177.584 0.008 0.000 1.206 40 A CA -0.795 51.243 52.037 0.002 0.000 0.835 40 A CB 0.676 19.690 19.000 0.023 0.000 1.164 40 A HN 0.917 nan 8.150 nan 0.000 0.505 41 K N 1.618 122.025 120.400 0.010 0.000 2.324 41 K HA 0.591 4.911 4.320 -0.000 0.000 0.253 41 K C -1.067 175.544 176.600 0.019 0.000 0.932 41 K CA -0.575 55.721 56.287 0.015 0.000 0.799 41 K CB 2.069 34.577 32.500 0.013 0.000 1.154 41 K HN 0.877 nan 8.250 nan 0.000 0.425 42 Q N -0.696 119.117 119.800 0.022 0.000 2.468 42 Q HA 0.430 4.770 4.340 -0.000 0.000 0.263 42 Q C -0.137 175.882 176.000 0.031 0.000 0.979 42 Q CA -0.545 55.272 55.803 0.023 0.000 0.932 42 Q CB 1.436 30.185 28.738 0.018 0.000 1.462 42 Q HN 0.691 nan 8.270 nan 0.000 0.403 43 G N 0.696 109.514 108.800 0.030 0.000 2.149 43 G HA2 0.127 4.087 3.960 -0.000 0.000 0.235 43 G HA3 0.127 4.087 3.960 -0.000 0.000 0.235 43 G C 0.833 175.753 174.900 0.034 0.000 1.018 43 G CA 0.499 45.621 45.100 0.036 0.000 0.728 43 G HN 2.225 nan 8.290 nan 0.000 0.508 44 G N -1.975 106.842 108.800 0.027 0.000 2.143 44 G HA2 0.249 4.209 3.960 -0.000 0.000 0.248 44 G HA3 0.249 4.209 3.960 -0.000 0.000 0.248 44 G C 0.559 175.474 174.900 0.024 0.000 0.991 44 G CA 1.407 46.521 45.100 0.023 0.000 0.689 44 G HN 2.728 nan 8.290 nan 0.000 0.522 45 S N -2.234 113.484 115.700 0.030 0.000 2.565 45 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 45 S C -0.511 174.108 174.600 0.032 0.000 1.153 45 S CA -0.286 57.933 58.200 0.032 0.000 0.835 45 S CB 2.181 65.406 63.200 0.043 0.000 1.122 45 S HN 1.202 nan 8.310 nan 0.000 0.462 46 V N 2.774 122.705 119.914 0.027 0.000 2.446 46 V HA 0.192 4.312 4.120 -0.000 0.000 0.276 46 V C 0.637 176.752 176.094 0.036 0.000 1.030 46 V CA 0.120 62.434 62.300 0.024 0.000 1.033 46 V CB -0.176 31.655 31.823 0.015 0.000 0.993 46 V HN 0.824 nan 8.190 nan 0.000 0.477 47 I N 2.005 122.593 120.570 0.030 0.000 4.240 47 I HA 0.682 4.852 4.170 -0.000 0.000 0.331 47 I C 0.736 176.863 176.117 0.018 0.000 1.381 47 I CA -0.038 61.278 61.300 0.027 0.000 1.136 47 I CB 0.246 38.250 38.000 0.007 0.000 1.137 47 I HN 0.471 nan 8.210 nan 0.000 0.411 48 G N -0.126 108.691 108.800 0.027 0.000 2.704 48 G HA2 0.707 4.667 3.960 -0.000 0.000 0.293 48 G HA3 0.707 4.667 3.960 -0.000 0.000 0.293 48 G C -1.951 172.979 174.900 0.050 0.000 1.421 48 G CA -0.696 44.431 45.100 0.044 0.000 0.870 48 G HN 0.157 nan 8.290 nan 0.000 0.492 49 V N 0.536 120.500 119.914 0.084 0.000 3.204 49 V HA 0.874 4.994 4.120 -0.000 0.000 0.298 49 V C -2.048 174.156 176.094 0.183 0.000 1.328 49 V CA -0.885 61.459 62.300 0.073 0.000 1.035 49 V CB 2.172 34.028 31.823 0.055 0.000 1.095 49 V HN 1.574 nan 8.190 nan 0.000 0.442 50 Y N 2.691 123.054 120.300 0.104 0.000 2.581 50 Y HA 0.879 5.429 4.550 0.000 0.000 0.337 50 Y C -1.726 174.272 175.900 0.163 0.000 1.108 50 Y CA -1.290 56.874 58.100 0.106 0.000 1.033 50 Y CB 1.758 40.260 38.460 0.070 0.000 1.318 50 Y HN 0.396 nan 8.280 nan 0.000 0.459 51 V N 4.400 124.510 119.914 0.327 0.000 2.444 51 V HA 0.438 4.558 4.120 -0.000 0.000 0.294 51 V C -0.412 175.845 176.094 0.272 0.000 1.022 51 V CA -0.795 61.661 62.300 0.261 0.000 0.850 51 V CB 1.533 33.511 31.823 0.259 0.000 0.992 51 V HN 0.797 nan 8.190 nan 0.000 0.426 52 L N 5.308 126.717 121.223 0.310 0.000 2.289 52 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 52 L C -0.715 176.219 176.870 0.106 0.000 1.049 52 L CA -0.561 54.401 54.840 0.204 0.000 0.804 52 L CB 1.664 43.879 42.059 0.260 0.000 1.195 52 L HN 0.469 nan 8.230 nan 0.000 0.428 53 L N 3.346 124.595 121.223 0.043 0.000 2.385 53 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 53 L C -0.306 176.566 176.870 0.003 0.000 0.990 53 L CA -0.127 54.728 54.840 0.026 0.000 0.821 53 L CB 1.992 44.068 42.059 0.028 0.000 1.279 53 L HN 0.506 nan 8.230 nan 0.000 0.412 54 E N 2.127 122.321 120.200 -0.011 0.000 2.223 54 E HA 0.293 4.642 4.350 -0.000 0.000 0.282 54 E C -0.221 176.379 176.600 0.000 0.000 1.046 54 E CA 0.368 56.758 56.400 -0.015 0.000 0.857 54 E CB 0.796 30.475 29.700 -0.035 0.000 1.055 54 E HN 0.850 nan 8.360 nan 0.000 0.409 55 T N 1.755 116.311 114.554 0.003 0.000 3.066 55 T HA 0.291 4.641 4.350 -0.000 0.000 0.176 55 T C 0.867 175.573 174.700 0.010 0.000 0.826 55 T CA -0.487 61.619 62.100 0.010 0.000 1.280 55 T CB -0.013 68.861 68.868 0.011 0.000 2.214 55 T HN 0.278 nan 8.240 nan 0.000 0.399 56 R N 2.060 122.565 120.500 0.008 0.000 2.726 56 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 56 R C -2.496 173.804 176.300 0.000 0.000 1.097 56 R CA -1.766 54.337 56.100 0.005 0.000 1.198 56 R CB -0.360 29.941 30.300 0.002 0.000 1.114 56 R HN 0.353 nan 8.270 nan 0.000 0.550 57 P HA -0.091 nan 4.420 nan 0.000 0.262 57 P C -0.589 176.708 177.300 -0.005 0.000 1.182 57 P CA 0.634 63.733 63.100 -0.001 0.000 0.761 57 P CB 0.384 32.082 31.700 -0.003 0.000 0.795 58 K N -0.917 119.484 120.400 0.002 0.000 3.209 58 K HA -0.127 4.193 4.320 -0.000 0.000 0.289 58 K C 0.126 176.725 176.600 -0.003 0.000 1.191 58 K CA 1.113 57.401 56.287 0.003 0.000 0.851 58 K CB -2.549 29.949 32.500 -0.004 0.000 1.242 58 K HN 0.514 nan 8.250 nan 0.000 0.480 65 I N 2.068 122.703 120.570 0.107 0.000 2.607 65 I HA 0.833 5.003 4.170 -0.000 0.000 0.290 65 I C -1.467 174.723 176.117 0.121 0.000 1.129 65 I CA -0.375 61.012 61.300 0.145 0.000 1.042 65 I CB 1.612 39.686 38.000 0.123 0.000 1.242 65 I HN 0.677 nan 8.210 nan 0.000 0.421 66 A N 6.443 129.333 122.820 0.118 0.000 2.520 66 A HA 0.817 5.137 4.320 -0.000 0.000 0.298 66 A C -1.933 175.691 177.584 0.067 0.000 1.051 66 A CA -0.506 51.581 52.037 0.083 0.000 0.690 66 A CB 1.929 20.979 19.000 0.082 0.000 1.281 66 A HN 0.443 nan 8.150 nan 0.000 0.402 67 V N 1.243 121.181 119.914 0.039 0.000 2.735 67 V HA 0.710 4.829 4.120 -0.000 0.000 0.310 67 V C 0.809 176.905 176.094 0.003 0.000 1.061 67 V CA -0.363 61.946 62.300 0.015 0.000 0.913 67 V CB 1.746 33.567 31.823 -0.003 0.000 1.005 67 V HN 1.588 nan 8.190 nan 0.000 0.428 68 A N 2.506 125.319 122.820 -0.012 0.000 2.565 68 A HA 0.135 4.455 4.320 -0.000 0.000 0.237 68 A C 1.163 178.736 177.584 -0.019 0.000 1.053 68 A CA 0.261 52.304 52.037 0.011 0.000 0.755 68 A CB -0.150 18.859 19.000 0.015 0.000 0.980 68 A HN 1.011 nan 8.150 nan 0.000 0.506 69 E N 0.863 121.106 120.200 0.072 0.000 2.070 69 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 69 E C 1.594 178.227 176.600 0.055 0.000 1.004 69 E CA 1.868 58.304 56.400 0.060 0.000 0.805 69 E CB -0.258 29.488 29.700 0.078 0.000 0.744 69 E HN 0.973 nan 8.360 nan 0.000 0.451 70 H N -0.088 118.983 119.070 0.001 0.000 2.546 70 H HA -0.007 4.549 4.556 -0.000 0.000 0.277 70 H C 1.520 176.849 175.328 0.002 0.000 1.004 70 H CA 0.752 56.801 56.048 0.001 0.000 1.231 70 H CB -0.077 29.686 29.762 0.002 0.000 1.382 70 H HN 0.204 nan 8.280 nan 0.000 0.580 71 L N 0.581 121.539 121.223 -0.441 0.000 2.693 71 L HA 0.189 4.529 4.340 -0.000 0.000 0.235 71 L C 0.420 177.200 176.870 -0.149 0.000 1.127 71 L CA -0.145 54.496 54.840 -0.332 0.000 0.914 71 L CB 0.255 42.059 42.059 -0.424 0.000 1.193 71 L HN 0.093 nan 8.230 nan 0.000 0.502 72 Q N 0.294 120.033 119.800 -0.101 0.000 2.421 72 Q HA 0.255 4.595 4.340 -0.000 0.000 0.255 72 Q C 1.047 177.020 176.000 -0.046 0.000 1.013 72 Q CA 0.696 56.464 55.803 -0.060 0.000 0.895 72 Q CB 0.611 29.323 28.738 -0.043 0.000 1.271 72 Q HN 0.320 nan 8.270 nan 0.000 0.460 73 G N 1.499 110.275 108.800 -0.040 0.000 2.273 73 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 73 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 73 G C 0.267 175.150 174.900 -0.028 0.000 1.047 73 G CA 0.660 45.740 45.100 -0.033 0.000 0.869 73 G HN 0.625 nan 8.290 nan 0.000 0.502 74 K N -1.030 119.353 120.400 -0.029 0.000 2.402 74 K HA 0.435 4.755 4.320 -0.000 0.000 0.204 74 K C 1.705 178.297 176.600 -0.013 0.000 1.056 74 K CA 0.349 56.622 56.287 -0.023 0.000 1.069 74 K CB 0.858 33.338 32.500 -0.033 0.000 0.888 74 K HN 1.208 nan 8.250 nan 0.000 0.546 75 G N 1.285 110.079 108.800 -0.010 0.000 2.163 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.213 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.213 75 G C 0.707 175.614 174.900 0.011 0.000 0.991 75 G CA -0.046 45.055 45.100 0.002 0.000 0.653 75 G HN 0.187 nan 8.290 nan 0.000 0.518 76 I N 1.094 121.666 120.570 0.005 0.000 2.406 76 I HA 0.095 4.265 4.170 -0.000 0.000 0.249 76 I C 2.897 179.035 176.117 0.034 0.000 1.122 76 I CA 1.409 62.718 61.300 0.016 0.000 1.431 76 I CB -0.393 37.607 38.000 -0.001 0.000 1.087 76 I HN 0.233 nan 8.210 nan 0.000 0.424 77 G N 0.960 109.776 108.800 0.026 0.000 2.453 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 77 G C 1.702 176.636 174.900 0.057 0.000 1.201 77 G CA 0.513 45.639 45.100 0.042 0.000 0.784 77 G HN 0.158 nan 8.290 nan 0.000 0.545 78 K N 0.458 120.884 120.400 0.044 0.000 2.071 78 K HA -0.229 4.091 4.320 -0.000 0.000 0.217 78 K C 2.579 179.213 176.600 0.058 0.000 1.054 78 K CA 2.013 58.331 56.287 0.052 0.000 0.937 78 K CB -0.287 32.233 32.500 0.035 0.000 0.719 78 K HN 0.254 nan 8.250 nan 0.000 0.454 79 K N 0.510 120.944 120.400 0.057 0.000 2.026 79 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 79 K C 2.253 178.913 176.600 0.101 0.000 1.048 79 K CA 1.069 57.400 56.287 0.073 0.000 0.929 79 K CB -0.135 32.405 32.500 0.066 0.000 0.713 79 K HN 0.078 nan 8.250 nan 0.000 0.439 80 L N 0.450 121.731 121.223 0.097 0.000 2.083 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 80 L C 2.202 179.049 176.870 -0.038 0.000 1.083 80 L CA 0.513 55.427 54.840 0.124 0.000 0.752 80 L CB -0.264 41.903 42.059 0.181 0.000 0.899 80 L HN 0.161 nan 8.230 nan 0.000 0.433 81 L N -0.339 120.877 121.223 -0.010 0.000 2.023 81 L HA -0.129 4.210 4.340 -0.000 0.000 0.205 81 L C 2.718 179.577 176.870 -0.018 0.000 1.073 81 L CA 1.601 56.424 54.840 -0.028 0.000 0.745 81 L CB -0.661 41.458 42.059 0.100 0.000 0.900 81 L HN 0.100 nan 8.230 nan 0.000 0.435 82 R N -1.414 119.102 120.500 0.027 0.000 2.113 82 R HA -0.262 4.078 4.340 -0.000 0.000 0.244 82 R C 2.330 178.629 176.300 -0.003 0.000 1.142 82 R CA 1.732 57.841 56.100 0.014 0.000 0.953 82 R CB -0.875 29.445 30.300 0.033 0.000 0.860 82 R HN 0.507 nan 8.270 nan 0.000 0.438 83 H N 0.424 119.456 119.070 -0.064 0.000 2.357 83 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 83 H C 1.880 177.107 175.328 -0.169 0.000 1.082 83 H CA 1.673 57.691 56.048 -0.050 0.000 1.342 83 H CB 0.049 29.861 29.762 0.083 0.000 1.389 83 H HN 0.255 nan 8.280 nan 0.000 0.511 84 A N 0.483 123.136 122.820 -0.278 0.000 1.883 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 84 A C 2.905 180.380 177.584 -0.183 0.000 1.186 84 A CA 1.810 53.552 52.037 -0.492 0.000 0.624 84 A CB -1.003 17.507 19.000 -0.817 0.000 0.822 84 A HN 0.284 nan 8.150 nan 0.000 0.444 85 V N 0.261 120.097 119.914 -0.130 0.000 2.287 85 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 85 V C 2.624 178.660 176.094 -0.097 0.000 1.053 85 V CA 2.259 64.500 62.300 -0.098 0.000 1.027 85 V CB -0.765 30.996 31.823 -0.103 0.000 0.646 85 V HN 0.513 nan 8.190 nan 0.000 0.447 86 E N 0.088 120.214 120.200 -0.123 0.000 2.110 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 86 E C 2.347 178.867 176.600 -0.133 0.000 0.988 86 E CA 1.778 58.093 56.400 -0.141 0.000 0.804 86 E CB -0.713 28.872 29.700 -0.192 0.000 0.745 86 E HN 0.613 nan 8.360 nan 0.000 0.458 87 T N 1.125 115.594 114.554 -0.142 0.000 2.788 87 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 87 T C 1.903 176.685 174.700 0.136 0.000 1.044 87 T CA 1.444 63.526 62.100 -0.029 0.000 1.139 87 T CB -0.160 68.680 68.868 -0.045 0.000 0.867 87 T HN 0.272 nan 8.240 nan 0.000 0.454 88 A N 1.682 124.552 122.820 0.084 0.000 1.898 88 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 88 A C 2.254 179.887 177.584 0.082 0.000 1.181 88 A CA 1.377 53.483 52.037 0.115 0.000 0.620 88 A CB -0.371 18.652 19.000 0.038 0.000 0.819 88 A HN 0.438 nan 8.150 nan 0.000 0.442 89 K N -0.630 119.775 120.400 0.008 0.000 2.009 89 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 89 K C 2.145 178.736 176.600 -0.016 0.000 1.049 89 K CA 1.193 57.471 56.287 -0.015 0.000 0.929 89 K CB -0.598 31.873 32.500 -0.048 0.000 0.714 89 K HN 0.454 nan 8.250 nan 0.000 0.440 90 G N 0.385 109.154 108.800 -0.051 0.000 2.503 90 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 90 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 90 G C 1.092 175.885 174.900 -0.179 0.000 1.131 90 G CA 1.052 46.069 45.100 -0.138 0.000 0.756 90 G HN 0.334 nan 8.290 nan 0.000 0.572 91 Y N 1.133 121.439 120.300 0.010 0.000 2.529 91 Y HA 0.336 4.886 4.550 -0.000 0.000 0.290 91 Y C 1.856 177.763 175.900 0.011 0.000 1.177 91 Y CA 0.211 58.324 58.100 0.023 0.000 1.305 91 Y CB 0.075 38.561 38.460 0.043 0.000 1.047 91 Y HN 0.497 nan 8.280 nan 0.000 0.522 95 K N 0.781 121.151 120.400 -0.050 0.000 2.507 95 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 95 K C -2.236 174.342 176.600 -0.037 0.000 0.943 95 K CA -0.798 55.450 56.287 -0.065 0.000 0.794 95 K CB 1.908 34.364 32.500 -0.075 0.000 1.188 95 K HN 0.178 nan 8.250 nan 0.000 0.428 96 L N 3.427 124.627 121.223 -0.037 0.000 2.333 96 L HA 0.463 4.803 4.340 -0.000 0.000 0.280 96 L C -1.123 175.861 176.870 0.190 0.000 1.004 96 L CA 0.073 54.942 54.840 0.048 0.000 0.820 96 L CB 1.632 43.709 42.059 0.029 0.000 1.247 96 L HN 0.666 nan 8.230 nan 0.000 0.416 97 E N 3.271 123.567 120.200 0.162 0.000 2.244 97 E HA 0.711 5.061 4.350 -0.000 0.000 0.266 97 E C -1.669 174.901 176.600 -0.050 0.000 0.914 97 E CA -0.910 55.581 56.400 0.151 0.000 0.794 97 E CB 3.121 32.888 29.700 0.112 0.000 1.210 97 E HN 0.382 nan 8.360 nan 0.000 0.414 98 V N 0.914 120.687 119.914 -0.234 0.000 2.851 98 V HA 0.701 4.821 4.120 -0.000 0.000 0.307 98 V C -0.786 175.086 176.094 -0.369 0.000 1.129 98 V CA -0.310 61.693 62.300 -0.495 0.000 0.932 98 V CB 2.009 33.142 31.823 -1.151 0.000 1.024 98 V HN 0.746 nan 8.190 nan 0.000 0.426 99 G N 2.347 110.968 108.800 -0.298 0.000 2.454 99 G HA2 0.722 4.682 3.960 -0.000 0.000 0.329 99 G HA3 0.722 4.682 3.960 -0.000 0.000 0.329 99 G C -0.736 174.095 174.900 -0.115 0.000 1.177 99 G CA -0.359 44.600 45.100 -0.235 0.000 0.951 99 G HN 0.961 nan 8.290 nan 0.000 0.485 100 T N -1.127 113.409 114.554 -0.030 0.000 2.840 100 T HA 0.595 4.945 4.350 -0.000 0.000 0.317 100 T C 0.424 175.176 174.700 0.087 0.000 1.401 100 T CA 0.216 62.366 62.100 0.082 0.000 1.028 100 T CB 1.186 70.149 68.868 0.159 0.000 1.317 100 T HN 1.004 nan 8.240 nan 0.000 0.495 101 G N 1.988 110.836 108.800 0.079 0.000 2.554 101 G HA2 0.171 4.131 3.960 -0.000 0.000 0.238 101 G HA3 0.171 4.131 3.960 -0.000 0.000 0.238 101 G C 1.246 176.107 174.900 -0.065 0.000 1.259 101 G CA -0.039 45.027 45.100 -0.056 0.000 0.843 101 G HN 0.856 nan 8.290 nan 0.000 0.582 102 N N 0.017 118.688 118.700 -0.047 0.000 2.272 102 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 102 N C 1.928 177.400 175.510 -0.063 0.000 1.014 102 N CA 1.716 54.742 53.050 -0.040 0.000 0.870 102 N CB -0.326 38.158 38.487 -0.004 0.000 0.975 102 N HN 0.473 nan 8.380 nan 0.000 0.433 103 S N -0.442 115.196 115.700 -0.103 0.000 2.489 103 S HA 0.083 4.552 4.470 -0.000 0.000 0.228 103 S C 0.946 175.481 174.600 -0.108 0.000 0.995 103 S CA -0.278 57.860 58.200 -0.104 0.000 0.934 103 S CB -0.241 62.881 63.200 -0.130 0.000 0.771 103 S HN 0.184 nan 8.310 nan 0.000 0.522 104 S N 2.177 117.806 115.700 -0.118 0.000 4.069 104 S HA 0.271 4.740 4.470 -0.000 0.000 0.192 104 S C 1.092 175.619 174.600 -0.122 0.000 1.441 104 S CA -0.347 57.781 58.200 -0.121 0.000 0.994 104 S CB 0.215 63.344 63.200 -0.118 0.000 1.456 104 S HN 0.350 nan 8.310 nan 0.000 0.458 105 V N 1.570 121.423 119.914 -0.102 0.000 2.427 105 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 105 V C 2.614 178.640 176.094 -0.113 0.000 1.051 105 V CA 2.035 64.281 62.300 -0.091 0.000 1.048 105 V CB -0.629 31.155 31.823 -0.065 0.000 0.666 105 V HN 0.782 nan 8.190 nan 0.000 0.456 106 S N -0.405 115.222 115.700 -0.123 0.000 2.383 106 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 106 S C 1.987 176.453 174.600 -0.224 0.000 1.026 106 S CA 1.711 59.828 58.200 -0.137 0.000 0.981 106 S CB -0.219 62.914 63.200 -0.112 0.000 0.818 106 S HN 0.713 nan 8.310 nan 0.000 0.472 107 Q N 0.418 120.036 119.800 -0.305 0.000 2.079 107 Q HA 0.013 4.352 4.340 -0.000 0.000 0.200 107 Q C 2.353 177.933 176.000 -0.699 0.000 0.974 107 Q CA 1.377 56.811 55.803 -0.616 0.000 0.840 107 Q CB -0.394 27.983 28.738 -0.602 0.000 0.898 107 Q HN 0.530 nan 8.270 nan 0.000 0.430 108 L N 0.490 121.517 121.223 -0.327 0.000 2.013 108 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 108 L C 2.573 179.384 176.870 -0.097 0.000 1.073 108 L CA 1.274 56.028 54.840 -0.143 0.000 0.753 108 L CB -0.706 41.312 42.059 -0.069 0.000 0.890 108 L HN 0.232 nan 8.230 nan 0.000 0.432 109 A N -0.187 122.565 122.820 -0.113 0.000 1.877 109 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 109 A C 2.199 179.748 177.584 -0.058 0.000 1.186 109 A CA 1.709 53.708 52.037 -0.063 0.000 0.620 109 A CB -0.726 18.237 19.000 -0.062 0.000 0.822 109 A HN 0.319 nan 8.150 nan 0.000 0.443 110 L N -1.190 119.947 121.223 -0.143 0.000 1.989 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 110 L C 2.388 179.286 176.870 0.047 0.000 1.071 110 L CA 2.118 56.894 54.840 -0.106 0.000 0.749 110 L CB -0.910 41.017 42.059 -0.220 0.000 0.890 110 L HN 0.472 nan 8.230 nan 0.000 0.431 111 Y N 0.245 120.549 120.300 0.007 0.000 2.128 111 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 111 Y C 2.744 178.772 175.900 0.212 0.000 1.154 111 Y CA 1.628 59.764 58.100 0.060 0.000 1.149 111 Y CB -1.220 37.156 38.460 -0.141 0.000 0.976 111 Y HN 0.423 nan 8.280 nan 0.000 0.505 112 Q N 0.001 119.962 119.800 0.269 0.000 2.119 112 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 112 Q C 2.143 178.223 176.000 0.134 0.000 0.972 112 Q CA 1.213 57.132 55.803 0.193 0.000 0.847 112 Q CB -0.218 28.590 28.738 0.118 0.000 0.903 112 Q HN 0.465 nan 8.270 nan 0.000 0.433 113 K N -0.009 120.452 120.400 0.103 0.000 2.152 113 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 113 K C 1.749 178.398 176.600 0.082 0.000 1.048 113 K CA 1.077 57.406 56.287 0.069 0.000 0.933 113 K CB -0.018 32.509 32.500 0.045 0.000 0.721 113 K HN 0.226 nan 8.250 nan 0.000 0.447 114 C N -0.091 119.295 119.300 0.145 0.000 2.626 114 C HA 0.211 4.671 4.460 -0.000 0.000 0.266 114 C C 1.476 176.503 174.990 0.061 0.000 1.317 114 C CA 0.287 59.388 59.018 0.138 0.000 1.716 114 C CB -0.736 27.146 27.740 0.237 0.000 1.819 114 C HN 0.784 nan 8.230 nan 0.000 0.578 115 G N -0.245 108.586 108.800 0.052 0.000 2.201 115 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 115 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 115 G C -0.042 174.779 174.900 -0.132 0.000 0.994 115 G CA -0.579 44.474 45.100 -0.079 0.000 0.644 115 G HN 0.393 nan 8.290 nan 0.000 0.508 116 F N 1.573 121.539 119.950 0.027 0.000 2.471 116 F HA 0.598 5.125 4.527 -0.000 0.000 0.353 116 F C 1.146 176.979 175.800 0.055 0.000 1.113 116 F CA -0.006 58.012 58.000 0.030 0.000 1.262 116 F CB 0.814 39.829 39.000 0.026 0.000 1.146 116 F HN 0.063 nan 8.300 nan 0.000 0.578 117 R N 3.891 124.534 120.500 0.238 0.000 2.494 117 R HA 0.544 4.884 4.340 -0.000 0.000 0.305 117 R C -0.943 175.506 176.300 0.248 0.000 0.959 117 R CA -0.834 55.378 56.100 0.186 0.000 0.864 117 R CB 1.001 31.369 30.300 0.112 0.000 1.159 117 R HN 0.656 nan 8.270 nan 0.000 0.446 118 I N 6.179 126.854 120.570 0.174 0.000 2.533 118 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 118 I C 0.659 176.874 176.117 0.164 0.000 1.109 118 I CA 0.310 61.681 61.300 0.117 0.000 1.412 118 I CB 0.483 38.507 38.000 0.039 0.000 1.396 118 I HN 0.729 nan 8.210 nan 0.000 0.543 119 F N 2.658 122.611 119.950 0.004 0.000 2.876 119 F HA 0.520 5.047 4.527 -0.000 0.000 0.344 119 F C 0.319 176.110 175.800 -0.015 0.000 1.029 119 F CA -0.297 57.702 58.000 -0.001 0.000 1.154 119 F CB 0.362 39.363 39.000 0.002 0.000 1.040 119 F HN 0.368 nan 8.300 nan 0.000 0.576 120 S N 0.036 115.367 115.700 -0.616 0.000 2.595 120 S HA 0.698 5.167 4.470 -0.000 0.000 0.270 120 S C -1.694 172.614 174.600 -0.487 0.000 1.145 120 S CA -0.627 57.259 58.200 -0.523 0.000 0.825 120 S CB 1.394 64.186 63.200 -0.681 0.000 1.107 120 S HN 0.181 nan 8.310 nan 0.000 0.461 121 I N 2.520 122.834 120.570 -0.428 0.000 2.478 121 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 121 I C -1.293 174.474 176.117 -0.582 0.000 1.042 121 I CA -0.607 60.352 61.300 -0.568 0.000 1.067 121 I CB 1.992 39.487 38.000 -0.842 0.000 1.233 121 I HN 0.410 nan 8.210 nan 0.000 0.431 122 D N 6.990 127.149 120.400 -0.402 0.000 2.365 122 D HA 0.250 4.890 4.640 -0.000 0.000 0.237 122 D C -0.336 175.872 176.300 -0.153 0.000 1.190 122 D CA 0.077 53.956 54.000 -0.200 0.000 0.867 122 D CB 0.495 41.257 40.800 -0.064 0.000 1.050 122 D HN 0.139 nan 8.370 nan 0.000 0.491 123 F N 1.851 121.846 119.950 0.074 0.000 2.484 123 F HA 0.025 4.552 4.527 -0.000 0.000 0.360 123 F C 1.509 177.385 175.800 0.127 0.000 1.101 123 F CA -0.011 58.044 58.000 0.093 0.000 1.251 123 F CB 0.552 39.589 39.000 0.062 0.000 1.132 123 F HN 0.247 nan 8.300 nan 0.000 0.570 124 D N 1.294 121.902 120.400 0.348 0.000 3.076 124 D HA -0.321 4.318 4.640 -0.000 0.000 0.218 124 D C 0.942 177.396 176.300 0.256 0.000 1.156 124 D CA 0.816 54.980 54.000 0.273 0.000 0.921 124 D CB -1.597 39.322 40.800 0.199 0.000 1.113 124 D HN 0.743 nan 8.370 nan 0.000 0.418 125 Y N 0.033 120.401 120.300 0.113 0.000 2.114 125 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 125 Y C 2.097 177.996 175.900 -0.001 0.000 1.165 125 Y CA 2.188 60.264 58.100 -0.039 0.000 1.148 125 Y CB -0.461 37.797 38.460 -0.338 0.000 0.972 125 Y HN 0.081 nan 8.280 nan 0.000 0.504 126 F N -0.434 119.745 119.950 0.381 0.000 2.163 126 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 126 F C 2.567 178.553 175.800 0.310 0.000 1.094 126 F CA 1.425 59.679 58.000 0.423 0.000 1.290 126 F CB -0.787 38.432 39.000 0.365 0.000 1.017 126 F HN -0.077 nan 8.300 nan 0.000 0.483 127 S N -0.111 115.813 115.700 0.375 0.000 2.383 127 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 127 S C 1.881 176.556 174.600 0.124 0.000 1.030 127 S CA 1.467 59.802 58.200 0.225 0.000 1.002 127 S CB -0.351 62.952 63.200 0.172 0.000 0.829 127 S HN 0.306 nan 8.310 nan 0.000 0.467 128 K N -0.143 120.295 120.400 0.064 0.000 2.167 128 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 128 K C 1.641 178.081 176.600 -0.265 0.000 1.052 128 K CA 0.806 57.039 56.287 -0.089 0.000 0.956 128 K CB 0.017 32.448 32.500 -0.115 0.000 0.735 128 K HN 0.375 nan 8.250 nan 0.000 0.451 129 H N -2.177 116.658 119.070 -0.393 0.000 2.562 129 H HA 0.147 4.703 4.556 -0.000 0.000 0.267 129 H C -0.680 174.191 175.328 -0.761 0.000 0.959 129 H CA 0.460 56.097 56.048 -0.685 0.000 1.204 129 H CB 0.435 29.545 29.762 -1.087 0.000 1.430 129 H HN 0.002 nan 8.280 nan 0.000 0.545 130 Y N -0.493 119.866 120.300 0.098 0.000 2.406 130 Y HA 0.166 4.716 4.550 -0.000 0.000 0.340 130 Y C 1.156 177.097 175.900 0.069 0.000 0.975 130 Y CA -0.879 57.282 58.100 0.102 0.000 1.056 130 Y CB 1.716 40.275 38.460 0.164 0.000 1.210 130 Y HN -0.028 nan 8.280 nan 0.000 0.448 131 E N 1.284 121.595 120.200 0.184 0.000 2.058 131 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 131 E C -0.004 176.670 176.600 0.123 0.000 0.997 131 E CA 1.220 57.688 56.400 0.113 0.000 0.801 131 E CB 0.334 30.083 29.700 0.081 0.000 0.746 131 E HN 0.594 nan 8.360 nan 0.000 0.450 132 E N 0.931 121.218 120.200 0.145 0.000 2.197 132 E HA 0.071 4.421 4.350 -0.000 0.000 0.281 132 E C -1.177 175.485 176.600 0.103 0.000 0.995 132 E CA -0.261 56.199 56.400 0.100 0.000 0.808 132 E CB 1.208 30.949 29.700 0.068 0.000 1.093 132 E HN 0.072 nan 8.360 nan 0.000 0.394 133 E N 3.542 123.787 120.200 0.075 0.000 2.452 133 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 133 E C -0.543 176.063 176.600 0.011 0.000 0.987 133 E CA 0.066 56.501 56.400 0.059 0.000 0.926 133 E CB 0.468 30.194 29.700 0.043 0.000 0.934 133 E HN 0.500 nan 8.360 nan 0.000 0.452 134 I N 5.982 126.539 120.570 -0.020 0.000 2.354 134 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 134 I C -0.216 175.843 176.117 -0.096 0.000 0.989 134 I CA -0.482 60.762 61.300 -0.093 0.000 1.188 134 I CB 1.124 39.008 38.000 -0.194 0.000 1.342 134 I HN 0.410 nan 8.210 nan 0.000 0.457 135 I N 5.845 126.366 120.570 -0.080 0.000 2.474 135 I HA 0.422 4.592 4.170 -0.000 0.000 0.294 135 I C -0.387 175.681 176.117 -0.081 0.000 1.005 135 I CA -0.453 60.804 61.300 -0.071 0.000 1.113 135 I CB 1.992 39.966 38.000 -0.042 0.000 1.289 135 I HN 0.571 nan 8.210 nan 0.000 0.436 136 E N 5.147 125.297 120.200 -0.084 0.000 2.343 136 E HA 0.317 4.667 4.350 -0.000 0.000 0.260 136 E C -0.981 175.579 176.600 -0.066 0.000 0.908 136 E CA -0.520 55.829 56.400 -0.084 0.000 0.814 136 E CB 0.710 30.340 29.700 -0.117 0.000 1.302 136 E HN 0.683 nan 8.360 nan 0.000 0.408 137 N N 3.050 121.718 118.700 -0.052 0.000 2.727 137 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 137 N C 0.650 176.138 175.510 -0.036 0.000 1.048 137 N CA 0.579 53.604 53.050 -0.042 0.000 0.714 137 N CB -0.959 37.501 38.487 -0.044 0.000 0.959 137 N HN 0.892 nan 8.380 nan 0.000 0.544 138 G N -1.370 107.410 108.800 -0.034 0.000 2.179 138 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 138 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 138 G C 0.109 174.993 174.900 -0.027 0.000 0.977 138 G CA 0.525 45.609 45.100 -0.026 0.000 0.641 138 G HN 0.515 nan 8.290 nan 0.000 0.533 139 I N 1.225 121.773 120.570 -0.037 0.000 2.377 139 I HA 0.443 4.612 4.170 -0.000 0.000 0.293 139 I C 0.698 176.786 176.117 -0.049 0.000 0.987 139 I CA -1.288 59.989 61.300 -0.037 0.000 1.185 139 I CB 2.022 39.997 38.000 -0.042 0.000 1.341 139 I HN -0.129 nan 8.210 nan 0.000 0.455 140 V N 5.306 125.200 119.914 -0.033 0.000 2.485 140 V HA -0.092 4.028 4.120 -0.000 0.000 0.287 140 V C 0.446 176.502 176.094 -0.063 0.000 1.022 140 V CA -0.259 62.020 62.300 -0.036 0.000 1.067 140 V CB 0.901 32.724 31.823 0.001 0.000 0.967 140 V HN 0.874 nan 8.190 nan 0.000 0.479 141 C N 7.490 126.706 119.300 -0.139 0.000 2.459 141 C HA 0.292 4.752 4.460 -0.000 0.000 0.358 141 C C 1.554 176.443 174.990 -0.169 0.000 1.162 141 C CA -0.158 58.687 59.018 -0.287 0.000 1.559 141 C CB -1.259 26.158 27.740 -0.540 0.000 2.132 141 C HN 1.058 nan 8.230 nan 0.000 0.536 142 R N 2.113 122.631 120.500 0.030 0.000 2.243 142 R HA 0.227 4.566 4.340 -0.000 0.000 0.193 142 R C 0.067 176.626 176.300 0.432 0.000 0.933 142 R CA 0.284 56.523 56.100 0.232 0.000 1.105 142 R CB 0.271 30.670 30.300 0.165 0.000 1.169 142 R HN 0.659 nan 8.270 nan 0.000 0.599 146 R N 5.188 125.453 120.500 -0.392 0.000 2.346 146 R HA 0.848 5.187 4.340 -0.000 0.000 0.311 146 R C -1.000 175.052 176.300 -0.414 0.000 0.983 146 R CA -0.852 54.951 56.100 -0.495 0.000 0.880 146 R CB 1.961 31.748 30.300 -0.856 0.000 1.100 146 R HN 0.414 nan 8.270 nan 0.000 0.453 147 L N 0.971 122.170 121.223 -0.040 0.000 2.354 147 L HA 0.852 5.192 4.340 -0.000 0.000 0.264 147 L C -0.089 177.082 176.870 0.503 0.000 1.008 147 L CA -0.625 54.368 54.840 0.255 0.000 0.819 147 L CB 2.056 44.188 42.059 0.121 0.000 1.339 147 L HN 0.785 nan 8.230 nan 0.000 0.420 151 L N 1.943 123.096 121.223 -0.115 0.000 2.269 151 L HA 0.450 4.790 4.340 -0.000 0.000 0.200 151 L C 0.347 177.170 176.870 -0.077 0.000 1.069 151 L CA 0.181 54.959 54.840 -0.103 0.000 0.804 151 L CB -0.047 41.960 42.059 -0.086 0.000 0.987 151 L HN 0.549 nan 8.230 nan 0.000 0.468 152 N N 0.000 118.662 118.700 -0.063 0.000 1.763 152 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 152 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 152 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667