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_D DATA FIRST_RESID -1 DATA SEQUENCE NAXSVVIERI PKEAIPKSLL LLADPSERQI ATYVQRGLTY VAKQGGSVIG DATA SEQUENCE VYVLLETRPK TXEIXNIAVA EHLQGKGIGK KLLRHAVETA KGYGXSKLEV DATA SEQUENCE GTGNSSVSQL ALYQKCGFRI FSIDFDYFSK HYEEEIIENG IVCRDXIRLA DATA SEQUENCE XEL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.519 175.510 0.015 0.000 1.280 -1 N CA 0.000 53.058 53.050 0.014 0.000 0.885 -1 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 V N 2.406 122.332 119.914 0.019 0.000 2.673 3 V HA 0.219 4.336 4.120 -0.005 0.000 0.303 3 V C -0.069 176.035 176.094 0.017 0.000 1.046 3 V CA 0.072 62.382 62.300 0.017 0.000 1.126 3 V CB 0.759 32.592 31.823 0.017 0.000 0.934 3 V HN 0.624 nan 8.190 nan 0.000 0.487 4 V N 6.611 126.531 119.914 0.009 0.000 2.417 4 V HA 0.506 4.623 4.120 -0.005 0.000 0.291 4 V C -0.195 175.885 176.094 -0.023 0.000 1.024 4 V CA -0.442 61.862 62.300 0.007 0.000 0.861 4 V CB 1.606 33.438 31.823 0.015 0.000 0.985 4 V HN 0.654 nan 8.190 nan 0.000 0.436 5 I N 5.432 125.961 120.570 -0.069 0.000 2.382 5 I HA 0.519 4.686 4.170 -0.005 0.000 0.285 5 I C -0.047 176.022 176.117 -0.080 0.000 1.007 5 I CA -0.242 60.950 61.300 -0.180 0.000 1.142 5 I CB 1.248 38.937 38.000 -0.517 0.000 1.289 5 I HN 0.791 nan 8.210 nan 0.000 0.453 6 E N 5.456 125.666 120.200 0.017 0.000 2.317 6 E HA 0.535 4.882 4.350 -0.005 0.000 0.270 6 E C -0.728 175.864 176.600 -0.013 0.000 0.885 6 E CA -1.295 55.156 56.400 0.085 0.000 0.760 6 E CB 2.078 31.800 29.700 0.037 0.000 1.227 6 E HN 0.386 nan 8.360 nan 0.000 0.434 7 R N 1.895 122.301 120.500 -0.156 0.000 2.522 7 R HA 0.177 4.514 4.340 -0.005 0.000 0.284 7 R C -0.375 175.752 176.300 -0.287 0.000 1.032 7 R CA 0.104 55.848 56.100 -0.593 0.000 1.049 7 R CB -0.045 29.912 30.300 -0.571 0.000 0.956 7 R HN 0.607 nan 8.270 nan 0.000 0.422 8 I N 2.030 122.431 120.570 -0.282 0.000 2.648 8 I HA 0.642 4.809 4.170 -0.005 0.000 0.304 8 I C -2.304 173.735 176.117 -0.130 0.000 1.009 8 I CA -2.871 58.338 61.300 -0.152 0.000 1.114 8 I CB 1.674 39.610 38.000 -0.106 0.000 1.293 8 I HN 0.561 nan 8.210 nan 0.000 0.449 9 P HA 0.194 nan 4.420 nan 0.000 0.275 9 P C -0.084 177.186 177.300 -0.050 0.000 1.228 9 P CA -0.363 62.701 63.100 -0.061 0.000 0.786 9 P CB 1.043 32.719 31.700 -0.040 0.000 0.927 10 K N 1.258 121.633 120.400 -0.041 0.000 2.127 10 K HA -0.251 4.065 4.320 -0.005 0.000 0.212 10 K C 1.646 178.232 176.600 -0.022 0.000 1.050 10 K CA 2.095 58.365 56.287 -0.028 0.000 0.929 10 K CB -0.199 32.289 32.500 -0.020 0.000 0.715 10 K HN 0.468 nan 8.250 nan 0.000 0.457 11 E N -0.200 119.988 120.200 -0.021 0.000 2.204 11 E HA -0.121 4.226 4.350 -0.005 0.000 0.195 11 E C 1.202 177.792 176.600 -0.016 0.000 0.990 11 E CA 1.220 57.610 56.400 -0.017 0.000 0.821 11 E CB -0.005 29.686 29.700 -0.015 0.000 0.750 11 E HN 0.372 nan 8.360 nan 0.000 0.477 12 A N 1.046 123.854 122.820 -0.021 0.000 2.462 12 A HA 0.228 4.544 4.320 -0.005 0.000 0.261 12 A C 0.623 178.198 177.584 -0.016 0.000 1.323 12 A CA -0.475 51.551 52.037 -0.018 0.000 0.913 12 A CB -1.059 17.927 19.000 -0.023 0.000 1.028 12 A HN 0.334 nan 8.150 nan 0.000 0.511 13 I N -1.668 118.895 120.570 -0.011 0.000 2.775 13 I HA 0.225 4.392 4.170 -0.005 0.000 0.290 13 I C -2.170 173.952 176.117 0.008 0.000 1.203 13 I CA -1.513 59.786 61.300 -0.001 0.000 1.433 13 I CB 0.224 38.230 38.000 0.010 0.000 1.354 13 I HN 0.009 nan 8.210 nan 0.000 0.579 14 P HA 0.143 nan 4.420 nan 0.000 0.256 14 P C 0.029 177.349 177.300 0.034 0.000 1.688 14 P CA -0.232 62.883 63.100 0.024 0.000 1.162 14 P CB 0.517 32.234 31.700 0.028 0.000 1.870 15 K N 0.891 121.307 120.400 0.027 0.000 2.044 15 K HA -0.129 4.187 4.320 -0.005 0.000 0.210 15 K C 1.905 178.528 176.600 0.039 0.000 1.049 15 K CA 1.938 58.243 56.287 0.030 0.000 0.927 15 K CB -0.375 32.136 32.500 0.019 0.000 0.713 15 K HN 0.341 nan 8.250 nan 0.000 0.443 16 S N 1.371 117.092 115.700 0.035 0.000 2.383 16 S HA -0.115 4.351 4.470 -0.005 0.000 0.227 16 S C 1.887 176.515 174.600 0.046 0.000 1.026 16 S CA 0.796 59.018 58.200 0.037 0.000 0.981 16 S CB -0.199 63.020 63.200 0.032 0.000 0.818 16 S HN 0.096 nan 8.310 nan 0.000 0.472 17 L N 1.417 122.670 121.223 0.050 0.000 2.093 17 L HA 0.106 4.443 4.340 -0.005 0.000 0.208 17 L C 2.041 178.954 176.870 0.072 0.000 1.085 17 L CA 1.370 56.245 54.840 0.057 0.000 0.755 17 L CB -0.627 41.466 42.059 0.056 0.000 0.904 17 L HN 0.278 nan 8.230 nan 0.000 0.435 18 L N -1.779 119.493 121.223 0.081 0.000 2.156 18 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 18 L C 2.318 179.257 176.870 0.114 0.000 1.095 18 L CA 0.806 55.714 54.840 0.115 0.000 0.770 18 L CB -0.419 41.716 42.059 0.126 0.000 0.914 18 L HN 0.223 nan 8.230 nan 0.000 0.439 19 L N -1.000 120.272 121.223 0.083 0.000 2.141 19 L HA -0.218 4.118 4.340 -0.005 0.000 0.209 19 L C 2.418 179.322 176.870 0.058 0.000 1.094 19 L CA 0.520 55.404 54.840 0.072 0.000 0.763 19 L CB -0.309 41.782 42.059 0.052 0.000 0.908 19 L HN 0.209 nan 8.230 nan 0.000 0.437 20 L N -0.147 121.108 121.223 0.052 0.000 2.043 20 L HA -0.236 4.101 4.340 -0.005 0.000 0.212 20 L C 2.649 179.541 176.870 0.036 0.000 1.075 20 L CA 2.240 57.102 54.840 0.036 0.000 0.752 20 L CB -1.068 41.014 42.059 0.039 0.000 0.891 20 L HN 0.221 nan 8.230 nan 0.000 0.432 21 A N -2.130 120.731 122.820 0.068 0.000 1.935 21 A HA -0.026 4.290 4.320 -0.005 0.000 0.214 21 A C 0.637 178.288 177.584 0.112 0.000 1.178 21 A CA 1.067 53.155 52.037 0.085 0.000 0.640 21 A CB -0.090 18.977 19.000 0.112 0.000 0.825 21 A HN 0.376 nan 8.150 nan 0.000 0.447 22 D N -2.024 118.460 120.400 0.140 0.000 2.375 22 D HA 0.339 4.976 4.640 -0.005 0.000 0.241 22 D C -2.675 173.724 176.300 0.164 0.000 1.361 22 D CA -1.724 52.400 54.000 0.206 0.000 0.995 22 D CB 1.441 42.460 40.800 0.364 0.000 1.312 22 D HN -0.123 nan 8.370 nan 0.000 0.576 23 P HA -0.012 nan 4.420 nan 0.000 0.231 23 P C 0.039 177.444 177.300 0.174 0.000 1.158 23 P CA 0.494 63.637 63.100 0.072 0.000 0.763 23 P CB 0.278 31.954 31.700 -0.040 0.000 0.805 24 S N -0.056 115.815 115.700 0.285 0.000 2.420 24 S HA 0.149 4.615 4.470 -0.005 0.000 0.313 24 S C 1.190 175.849 174.600 0.097 0.000 1.079 24 S CA -0.594 57.735 58.200 0.215 0.000 1.104 24 S CB 0.296 63.649 63.200 0.254 0.000 0.969 24 S HN -0.011 nan 8.310 nan 0.000 0.471 25 E N 3.909 124.139 120.200 0.051 0.000 2.058 25 E HA -0.193 4.153 4.350 -0.005 0.000 0.194 25 E C 2.031 178.609 176.600 -0.038 0.000 0.997 25 E CA 0.815 57.217 56.400 0.004 0.000 0.801 25 E CB -0.108 29.595 29.700 0.006 0.000 0.746 25 E HN 0.670 nan 8.360 nan 0.000 0.450 26 R N 1.067 121.551 120.500 -0.028 0.000 2.115 26 R HA -0.248 4.089 4.340 -0.005 0.000 0.239 26 R C 2.334 178.578 176.300 -0.094 0.000 1.133 26 R CA 2.068 58.137 56.100 -0.052 0.000 0.935 26 R CB -0.162 30.113 30.300 -0.041 0.000 0.853 26 R HN 0.232 nan 8.270 nan 0.000 0.433 27 Q N -0.187 119.565 119.800 -0.079 0.000 2.124 27 Q HA -0.135 4.202 4.340 -0.005 0.000 0.202 27 Q C 2.200 177.942 176.000 -0.431 0.000 0.977 27 Q CA 1.541 57.275 55.803 -0.115 0.000 0.850 27 Q CB -0.057 28.705 28.738 0.039 0.000 0.901 27 Q HN 0.438 nan 8.270 nan 0.000 0.429 28 I N 0.391 120.711 120.570 -0.417 0.000 2.179 28 I HA -0.298 3.868 4.170 -0.005 0.000 0.242 28 I C 2.389 178.146 176.117 -0.600 0.000 1.088 28 I CA 1.034 61.909 61.300 -0.707 0.000 1.357 28 I CB -0.394 37.482 38.000 -0.206 0.000 1.051 28 I HN 0.168 nan 8.210 nan 0.000 0.409 29 A N 0.254 122.899 122.820 -0.293 0.000 1.940 29 A HA -0.240 4.077 4.320 -0.005 0.000 0.219 29 A C 2.374 179.858 177.584 -0.167 0.000 1.176 29 A CA 2.600 54.533 52.037 -0.174 0.000 0.631 29 A CB -1.172 17.766 19.000 -0.103 0.000 0.814 29 A HN 0.427 nan 8.150 nan 0.000 0.446 30 T N -0.411 114.024 114.554 -0.198 0.000 2.674 30 T HA -0.172 4.175 4.350 -0.005 0.000 0.265 30 T C 1.821 176.507 174.700 -0.024 0.000 1.039 30 T CA 1.919 63.962 62.100 -0.095 0.000 1.150 30 T CB -0.577 68.258 68.868 -0.056 0.000 0.864 30 T HN 0.840 nan 8.240 nan 0.000 0.427 31 Y N 1.663 121.985 120.300 0.037 0.000 2.395 31 Y HA 0.221 4.768 4.550 -0.004 0.000 0.293 31 Y C 2.436 178.356 175.900 0.032 0.000 1.123 31 Y CA 0.050 58.173 58.100 0.039 0.000 1.227 31 Y CB -1.476 37.017 38.460 0.054 0.000 1.012 31 Y HN 0.116 nan 8.280 nan 0.000 0.552 32 V N -0.123 119.875 119.914 0.139 0.000 2.515 32 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 32 V C 2.241 178.365 176.094 0.049 0.000 1.058 32 V CA 2.220 64.587 62.300 0.113 0.000 1.064 32 V CB -0.664 31.195 31.823 0.060 0.000 0.675 32 V HN 0.436 nan 8.190 nan 0.000 0.461 33 Q N 0.777 120.588 119.800 0.017 0.000 2.124 33 Q HA -0.082 4.255 4.340 -0.005 0.000 0.202 33 Q C 2.355 178.368 176.000 0.022 0.000 0.977 33 Q CA 2.079 57.888 55.803 0.009 0.000 0.850 33 Q CB -0.281 28.453 28.738 -0.007 0.000 0.901 33 Q HN 0.694 nan 8.270 nan 0.000 0.429 34 R N -1.137 119.390 120.500 0.045 0.000 2.223 34 R HA 0.233 4.569 4.340 -0.005 0.000 0.198 34 R C 0.848 177.175 176.300 0.045 0.000 0.984 34 R CA 0.544 56.670 56.100 0.043 0.000 1.018 34 R CB 0.352 30.685 30.300 0.056 0.000 0.945 34 R HN 0.195 nan 8.270 nan 0.000 0.479 35 G N 0.223 109.068 108.800 0.075 0.000 2.671 35 G HA2 0.572 4.528 3.960 -0.005 0.000 0.275 35 G HA3 0.572 4.528 3.960 -0.005 0.000 0.275 35 G C -0.935 173.994 174.900 0.048 0.000 1.368 35 G CA -0.703 44.441 45.100 0.073 0.000 1.044 35 G HN -0.024 nan 8.290 nan 0.000 0.543 36 L N 0.483 121.749 121.223 0.072 0.000 2.343 36 L HA 0.420 4.757 4.340 -0.005 0.000 0.278 36 L C -0.429 176.479 176.870 0.063 0.000 0.996 36 L CA -0.594 54.276 54.840 0.050 0.000 0.831 36 L CB 2.089 44.242 42.059 0.156 0.000 1.232 36 L HN 0.301 nan 8.230 nan 0.000 0.413 37 T N 1.607 116.087 114.554 -0.122 0.000 2.794 37 T HA 0.570 4.916 4.350 -0.005 0.000 0.280 37 T C -0.972 173.487 174.700 -0.403 0.000 0.987 37 T CA -0.309 61.712 62.100 -0.132 0.000 0.993 37 T CB 0.716 69.546 68.868 -0.063 0.000 0.939 37 T HN 0.158 nan 8.240 nan 0.000 0.449 38 Y N 1.574 121.640 120.300 -0.390 0.000 2.350 38 Y HA 0.543 5.090 4.550 -0.004 0.000 0.338 38 Y C 0.132 175.827 175.900 -0.343 0.000 0.961 38 Y CA -1.098 56.733 58.100 -0.450 0.000 1.100 38 Y CB 1.652 39.593 38.460 -0.865 0.000 1.179 38 Y HN 0.496 nan 8.280 nan 0.000 0.454 39 V N 1.228 121.094 119.914 -0.080 0.000 2.581 39 V HA 0.965 5.082 4.120 -0.005 0.000 0.303 39 V C -0.376 175.702 176.094 -0.026 0.000 1.041 39 V CA -0.786 61.490 62.300 -0.039 0.000 0.907 39 V CB 1.289 33.097 31.823 -0.025 0.000 0.994 39 V HN 0.884 nan 8.190 nan 0.000 0.442 40 A N 5.057 127.876 122.820 -0.002 0.000 2.301 40 A HA 0.723 5.040 4.320 -0.005 0.000 0.298 40 A C 0.024 177.610 177.584 0.004 0.000 1.185 40 A CA -0.611 51.425 52.037 -0.002 0.000 0.830 40 A CB 0.425 19.437 19.000 0.020 0.000 1.112 40 A HN 0.952 nan 8.150 nan 0.000 0.508 41 K N 1.092 121.494 120.400 0.002 0.000 2.328 41 K HA 0.541 4.857 4.320 -0.005 0.000 0.246 41 K C -1.050 175.557 176.600 0.012 0.000 0.955 41 K CA -0.842 55.450 56.287 0.009 0.000 0.817 41 K CB 1.963 34.468 32.500 0.008 0.000 1.208 41 K HN 0.676 nan 8.250 nan 0.000 0.432 42 Q N 0.684 120.494 119.800 0.017 0.000 2.274 42 Q HA 0.241 4.577 4.340 -0.005 0.000 0.268 42 Q C -0.087 175.925 176.000 0.021 0.000 1.015 42 Q CA 0.041 55.854 55.803 0.018 0.000 0.775 42 Q CB 1.750 30.498 28.738 0.017 0.000 1.256 42 Q HN 0.869 nan 8.270 nan 0.000 0.442 43 G N 2.634 111.445 108.800 0.018 0.000 2.283 43 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.280 43 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.280 43 G C 0.842 175.752 174.900 0.017 0.000 1.029 43 G CA 1.031 46.141 45.100 0.018 0.000 0.840 43 G HN 1.747 nan 8.290 nan 0.000 0.505 44 G N -2.131 106.679 108.800 0.016 0.000 2.176 44 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.253 44 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.253 44 G C 0.493 175.402 174.900 0.016 0.000 0.979 44 G CA 1.140 46.248 45.100 0.014 0.000 0.641 44 G HN 2.041 nan 8.290 nan 0.000 0.530 45 S N -0.181 115.532 115.700 0.022 0.000 2.462 45 S HA 0.608 5.075 4.470 -0.005 0.000 0.294 45 S C 0.619 175.237 174.600 0.031 0.000 1.144 45 S CA -0.300 57.917 58.200 0.029 0.000 1.088 45 S CB 1.402 64.626 63.200 0.040 0.000 1.009 45 S HN 0.840 nan 8.310 nan 0.000 0.484 46 V N 7.168 127.101 119.914 0.031 0.000 2.540 46 V HA 0.107 4.224 4.120 -0.005 0.000 0.297 46 V C 1.122 177.239 176.094 0.040 0.000 1.024 46 V CA 0.706 63.024 62.300 0.030 0.000 1.105 46 V CB 0.327 32.166 31.823 0.028 0.000 0.938 46 V HN 0.874 nan 8.190 nan 0.000 0.482 47 I N 1.763 122.349 120.570 0.027 0.000 4.526 47 I HA 0.727 4.894 4.170 -0.005 0.000 0.330 47 I C 0.638 176.762 176.117 0.012 0.000 1.323 47 I CA 0.195 61.502 61.300 0.012 0.000 1.218 47 I CB 0.910 38.907 38.000 -0.004 0.000 1.233 47 I HN 0.641 nan 8.210 nan 0.000 0.430 48 G N 0.572 109.390 108.800 0.030 0.000 2.523 48 G HA2 0.549 4.506 3.960 -0.005 0.000 0.291 48 G HA3 0.549 4.506 3.960 -0.005 0.000 0.291 48 G C -2.084 172.854 174.900 0.062 0.000 1.450 48 G CA -0.337 44.794 45.100 0.051 0.000 0.790 48 G HN 0.103 nan 8.290 nan 0.000 0.496 49 V N 0.257 120.230 119.914 0.098 0.000 3.077 49 V HA 0.849 4.966 4.120 -0.005 0.000 0.299 49 V C -2.021 174.190 176.094 0.195 0.000 1.276 49 V CA -0.841 61.515 62.300 0.092 0.000 0.993 49 V CB 2.110 33.974 31.823 0.068 0.000 1.076 49 V HN 1.769 nan 8.190 nan 0.000 0.434 50 Y N 3.389 123.760 120.300 0.117 0.000 2.544 50 Y HA 0.880 5.429 4.550 -0.003 0.000 0.342 50 Y C -1.650 174.345 175.900 0.158 0.000 1.062 50 Y CA -1.280 56.884 58.100 0.106 0.000 1.023 50 Y CB 1.754 40.258 38.460 0.073 0.000 1.308 50 Y HN 0.389 nan 8.280 nan 0.000 0.457 51 V N 4.670 124.744 119.914 0.267 0.000 2.495 51 V HA 0.473 4.590 4.120 -0.005 0.000 0.298 51 V C -0.337 175.894 176.094 0.228 0.000 1.031 51 V CA -0.792 61.628 62.300 0.201 0.000 0.871 51 V CB 1.526 33.444 31.823 0.159 0.000 0.988 51 V HN 0.801 nan 8.190 nan 0.000 0.432 52 L N 5.134 126.516 121.223 0.265 0.000 2.317 52 L HA 0.634 4.970 4.340 -0.005 0.000 0.281 52 L C -0.831 176.095 176.870 0.093 0.000 1.024 52 L CA -0.666 54.287 54.840 0.188 0.000 0.810 52 L CB 1.795 44.007 42.059 0.255 0.000 1.240 52 L HN 0.469 nan 8.230 nan 0.000 0.427 53 L N 3.122 124.367 121.223 0.037 0.000 2.376 53 L HA 0.376 4.713 4.340 -0.005 0.000 0.275 53 L C -0.286 176.587 176.870 0.006 0.000 0.987 53 L CA -0.115 54.740 54.840 0.025 0.000 0.828 53 L CB 1.884 43.961 42.059 0.030 0.000 1.249 53 L HN 0.515 nan 8.230 nan 0.000 0.409 54 E N 2.377 122.570 120.200 -0.011 0.000 2.299 54 E HA 0.263 4.610 4.350 -0.005 0.000 0.272 54 E C -0.116 176.485 176.600 0.002 0.000 1.043 54 E CA 0.539 56.930 56.400 -0.015 0.000 0.895 54 E CB 0.734 30.410 29.700 -0.040 0.000 1.011 54 E HN 0.845 nan 8.360 nan 0.000 0.432 55 T N 1.752 116.310 114.554 0.007 0.000 2.709 55 T HA 0.289 4.636 4.350 -0.005 0.000 0.174 55 T C 0.829 175.537 174.700 0.013 0.000 0.774 55 T CA -0.550 61.559 62.100 0.015 0.000 1.309 55 T CB -0.042 68.838 68.868 0.020 0.000 2.586 55 T HN 0.297 nan 8.240 nan 0.000 0.401 56 R N 2.130 122.638 120.500 0.013 0.000 2.801 56 R HA 0.349 4.685 4.340 -0.005 0.000 0.273 56 R C -2.450 173.851 176.300 0.002 0.000 1.080 56 R CA -1.568 54.537 56.100 0.008 0.000 1.197 56 R CB -0.381 29.922 30.300 0.006 0.000 1.109 56 R HN 0.377 nan 8.270 nan 0.000 0.535 57 P HA -0.072 nan 4.420 nan 0.000 0.262 57 P C -0.651 176.646 177.300 -0.004 0.000 1.182 57 P CA 0.501 63.600 63.100 -0.001 0.000 0.761 57 P CB 0.404 32.103 31.700 -0.002 0.000 0.795 58 K N -0.958 119.442 120.400 0.001 0.000 3.048 58 K HA -0.140 4.177 4.320 -0.005 0.000 0.274 58 K C 0.146 176.744 176.600 -0.003 0.000 1.098 58 K CA 1.107 57.395 56.287 0.002 0.000 0.807 58 K CB -2.774 29.724 32.500 -0.004 0.000 1.217 58 K HN 0.501 nan 8.250 nan 0.000 0.477 65 I N 1.929 122.557 120.570 0.097 0.000 2.649 65 I HA 0.774 4.941 4.170 -0.005 0.000 0.289 65 I C -1.644 174.542 176.117 0.115 0.000 1.222 65 I CA -0.288 61.092 61.300 0.133 0.000 1.046 65 I CB 1.542 39.601 38.000 0.098 0.000 1.272 65 I HN 0.685 nan 8.210 nan 0.000 0.425 66 A N 6.363 129.252 122.820 0.114 0.000 2.547 66 A HA 0.813 5.129 4.320 -0.005 0.000 0.297 66 A C -1.928 175.696 177.584 0.067 0.000 1.056 66 A CA -0.519 51.567 52.037 0.081 0.000 0.688 66 A CB 1.904 20.952 19.000 0.080 0.000 1.282 66 A HN 0.424 nan 8.150 nan 0.000 0.400 67 V N 1.290 121.227 119.914 0.039 0.000 2.715 67 V HA 0.711 4.828 4.120 -0.005 0.000 0.310 67 V C 0.922 177.015 176.094 -0.002 0.000 1.054 67 V CA -0.318 61.990 62.300 0.013 0.000 0.928 67 V CB 1.706 33.526 31.823 -0.005 0.000 1.007 67 V HN 1.575 nan 8.190 nan 0.000 0.437 68 A N 2.371 125.177 122.820 -0.024 0.000 2.565 68 A HA 0.098 4.415 4.320 -0.005 0.000 0.237 68 A C 1.227 178.788 177.584 -0.039 0.000 1.053 68 A CA 0.225 52.254 52.037 -0.014 0.000 0.755 68 A CB -0.140 18.837 19.000 -0.038 0.000 0.980 68 A HN 0.989 nan 8.150 nan 0.000 0.506 69 E N 0.910 121.145 120.200 0.059 0.000 2.097 69 E HA -0.244 4.103 4.350 -0.005 0.000 0.196 69 E C 1.345 177.979 176.600 0.058 0.000 1.000 69 E CA 1.777 58.212 56.400 0.058 0.000 0.804 69 E CB -0.227 29.522 29.700 0.081 0.000 0.740 69 E HN 0.991 nan 8.360 nan 0.000 0.454 70 H N -0.507 118.566 119.070 0.004 0.000 2.556 70 H HA 0.058 4.611 4.556 -0.005 0.000 0.268 70 H C 1.387 176.718 175.328 0.004 0.000 0.996 70 H CA 0.425 56.475 56.048 0.003 0.000 1.157 70 H CB -0.113 29.651 29.762 0.003 0.000 1.355 70 H HN 0.157 nan 8.280 nan 0.000 0.597 71 L N 0.880 121.873 121.223 -0.384 0.000 2.910 71 L HA 0.213 4.549 4.340 -0.005 0.000 0.252 71 L C 0.096 176.882 176.870 -0.140 0.000 1.195 71 L CA -0.189 54.459 54.840 -0.321 0.000 1.003 71 L CB 0.367 42.172 42.059 -0.423 0.000 1.328 71 L HN 0.061 nan 8.230 nan 0.000 0.540 72 Q N -0.221 119.526 119.800 -0.090 0.000 2.354 72 Q HA 0.390 4.727 4.340 -0.005 0.000 0.244 72 Q C 1.212 177.188 176.000 -0.040 0.000 0.969 72 Q CA 0.842 56.612 55.803 -0.054 0.000 0.885 72 Q CB 1.024 29.738 28.738 -0.040 0.000 1.241 72 Q HN 0.297 nan 8.270 nan 0.000 0.461 73 G N 1.068 109.848 108.800 -0.033 0.000 2.179 73 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.260 73 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.260 73 G C 0.502 175.390 174.900 -0.021 0.000 0.977 73 G CA 0.067 45.152 45.100 -0.025 0.000 0.641 73 G HN 0.501 nan 8.290 nan 0.000 0.533 74 K N 0.193 120.577 120.400 -0.026 0.000 2.372 74 K HA 0.386 4.702 4.320 -0.005 0.000 0.200 74 K C 1.671 178.264 176.600 -0.012 0.000 1.022 74 K CA 0.541 56.815 56.287 -0.021 0.000 1.125 74 K CB 0.557 33.036 32.500 -0.034 0.000 0.855 74 K HN 1.372 nan 8.250 nan 0.000 0.524 75 G N 1.871 110.666 108.800 -0.008 0.000 2.136 75 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.242 75 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.242 75 G C 0.807 175.714 174.900 0.011 0.000 0.989 75 G CA 0.283 45.384 45.100 0.003 0.000 0.682 75 G HN 0.324 nan 8.290 nan 0.000 0.522 76 I N 0.546 121.119 120.570 0.006 0.000 2.480 76 I HA 0.099 4.266 4.170 -0.005 0.000 0.251 76 I C 2.951 179.089 176.117 0.036 0.000 1.124 76 I CA 1.208 62.517 61.300 0.017 0.000 1.444 76 I CB -0.479 37.522 38.000 0.003 0.000 1.098 76 I HN 0.219 nan 8.210 nan 0.000 0.428 77 G N 1.278 110.098 108.800 0.033 0.000 2.476 77 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.218 77 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.218 77 G C 1.698 176.639 174.900 0.068 0.000 1.164 77 G CA 1.079 46.212 45.100 0.055 0.000 0.768 77 G HN 0.293 nan 8.290 nan 0.000 0.560 78 K N 0.382 120.816 120.400 0.056 0.000 2.063 78 K HA -0.111 4.206 4.320 -0.005 0.000 0.208 78 K C 2.523 179.158 176.600 0.058 0.000 1.048 78 K CA 1.511 57.836 56.287 0.062 0.000 0.928 78 K CB -0.163 32.364 32.500 0.045 0.000 0.713 78 K HN 0.244 nan 8.250 nan 0.000 0.442 79 K N 0.396 120.829 120.400 0.054 0.000 2.057 79 K HA -0.095 4.222 4.320 -0.005 0.000 0.207 79 K C 2.120 178.771 176.600 0.085 0.000 1.049 79 K CA 1.311 57.636 56.287 0.064 0.000 0.931 79 K CB -0.066 32.466 32.500 0.053 0.000 0.714 79 K HN 0.125 nan 8.250 nan 0.000 0.440 80 L N 0.765 122.038 121.223 0.083 0.000 2.017 80 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 80 L C 2.295 179.124 176.870 -0.069 0.000 1.073 80 L CA 1.119 56.020 54.840 0.101 0.000 0.745 80 L CB -0.428 41.721 42.059 0.151 0.000 0.894 80 L HN 0.184 nan 8.230 nan 0.000 0.432 81 L N -0.728 120.475 121.223 -0.033 0.000 2.012 81 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 81 L C 2.814 179.666 176.870 -0.031 0.000 1.073 81 L CA 1.228 56.044 54.840 -0.040 0.000 0.748 81 L CB -0.397 41.725 42.059 0.105 0.000 0.891 81 L HN 0.154 nan 8.230 nan 0.000 0.431 82 R N -1.284 119.225 120.500 0.015 0.000 2.120 82 R HA -0.156 4.181 4.340 -0.005 0.000 0.234 82 R C 2.387 178.681 176.300 -0.010 0.000 1.123 82 R CA 0.975 57.077 56.100 0.004 0.000 0.975 82 R CB -0.566 29.749 30.300 0.025 0.000 0.866 82 R HN 0.385 nan 8.270 nan 0.000 0.446 83 H N -0.337 118.691 119.070 -0.070 0.000 2.395 83 H HA 0.070 4.623 4.556 -0.005 0.000 0.299 83 H C 1.646 176.885 175.328 -0.149 0.000 1.070 83 H CA 1.503 57.520 56.048 -0.052 0.000 1.356 83 H CB 0.181 29.981 29.762 0.064 0.000 1.401 83 H HN 0.229 nan 8.280 nan 0.000 0.524 84 A N 0.584 123.232 122.820 -0.287 0.000 1.940 84 A HA -0.118 4.199 4.320 -0.005 0.000 0.219 84 A C 2.820 180.274 177.584 -0.217 0.000 1.176 84 A CA 1.611 53.350 52.037 -0.497 0.000 0.631 84 A CB -0.892 17.589 19.000 -0.866 0.000 0.814 84 A HN 0.288 nan 8.150 nan 0.000 0.446 85 V N 0.209 120.027 119.914 -0.160 0.000 2.295 85 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 85 V C 2.573 178.589 176.094 -0.130 0.000 1.049 85 V CA 2.141 64.366 62.300 -0.125 0.000 1.024 85 V CB -0.705 31.041 31.823 -0.129 0.000 0.648 85 V HN 0.510 nan 8.190 nan 0.000 0.447 86 E N 0.102 120.203 120.200 -0.165 0.000 2.106 86 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 86 E C 2.324 178.808 176.600 -0.195 0.000 0.984 86 E CA 1.701 57.993 56.400 -0.180 0.000 0.806 86 E CB -0.652 28.924 29.700 -0.208 0.000 0.750 86 E HN 0.607 nan 8.360 nan 0.000 0.458 87 T N 1.215 115.624 114.554 -0.242 0.000 2.746 87 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 87 T C 1.945 176.683 174.700 0.062 0.000 1.039 87 T CA 1.506 63.524 62.100 -0.136 0.000 1.142 87 T CB -0.169 68.598 68.868 -0.169 0.000 0.866 87 T HN 0.274 nan 8.240 nan 0.000 0.444 88 A N 1.620 124.465 122.820 0.042 0.000 1.873 88 A HA -0.058 4.259 4.320 -0.005 0.000 0.215 88 A C 2.271 179.892 177.584 0.062 0.000 1.186 88 A CA 1.436 53.531 52.037 0.096 0.000 0.616 88 A CB -0.438 18.581 19.000 0.032 0.000 0.823 88 A HN 0.404 nan 8.150 nan 0.000 0.442 89 K N -0.782 119.610 120.400 -0.015 0.000 2.074 89 K HA -0.151 4.166 4.320 -0.005 0.000 0.209 89 K C 2.069 178.646 176.600 -0.038 0.000 1.048 89 K CA 1.256 57.522 56.287 -0.034 0.000 0.926 89 K CB -0.493 31.967 32.500 -0.066 0.000 0.713 89 K HN 0.487 nan 8.250 nan 0.000 0.444 90 G N -0.308 108.445 108.800 -0.079 0.000 2.432 90 G HA2 -0.240 3.716 3.960 -0.005 0.000 0.219 90 G HA3 -0.240 3.716 3.960 -0.005 0.000 0.219 90 G C 1.079 175.872 174.900 -0.179 0.000 1.135 90 G CA 0.711 45.719 45.100 -0.154 0.000 0.767 90 G HN 0.327 nan 8.290 nan 0.000 0.550 91 Y N 0.953 121.250 120.300 -0.004 0.000 2.578 91 Y HA 0.314 4.860 4.550 -0.006 0.000 0.297 91 Y C 1.833 177.736 175.900 0.004 0.000 1.176 91 Y CA 0.263 58.370 58.100 0.012 0.000 1.315 91 Y CB 0.200 38.678 38.460 0.031 0.000 1.031 91 Y HN 0.457 nan 8.280 nan 0.000 0.524 95 K N 0.572 120.947 120.400 -0.041 0.000 2.498 95 K HA 0.706 5.023 4.320 -0.005 0.000 0.254 95 K C -2.358 174.230 176.600 -0.020 0.000 0.933 95 K CA -0.852 55.405 56.287 -0.050 0.000 0.806 95 K CB 2.047 34.509 32.500 -0.064 0.000 1.301 95 K HN 0.147 nan 8.250 nan 0.000 0.432 96 L N 3.018 124.236 121.223 -0.008 0.000 2.356 96 L HA 0.474 4.810 4.340 -0.005 0.000 0.277 96 L C -1.191 175.799 176.870 0.200 0.000 0.996 96 L CA 0.043 54.927 54.840 0.074 0.000 0.822 96 L CB 1.737 43.837 42.059 0.069 0.000 1.256 96 L HN 0.696 nan 8.230 nan 0.000 0.413 97 E N 3.042 123.330 120.200 0.147 0.000 2.244 97 E HA 0.739 5.086 4.350 -0.005 0.000 0.266 97 E C -1.702 174.855 176.600 -0.072 0.000 0.914 97 E CA -0.899 55.578 56.400 0.128 0.000 0.794 97 E CB 3.124 32.897 29.700 0.121 0.000 1.210 97 E HN 0.385 nan 8.360 nan 0.000 0.414 98 V N 0.800 120.578 119.914 -0.226 0.000 2.891 98 V HA 0.705 4.822 4.120 -0.005 0.000 0.304 98 V C -0.956 174.946 176.094 -0.320 0.000 1.171 98 V CA -0.306 61.729 62.300 -0.442 0.000 0.943 98 V CB 1.972 33.190 31.823 -1.009 0.000 1.037 98 V HN 0.731 nan 8.190 nan 0.000 0.427 99 G N 2.431 111.079 108.800 -0.254 0.000 2.420 99 G HA2 0.693 4.649 3.960 -0.005 0.000 0.331 99 G HA3 0.693 4.649 3.960 -0.005 0.000 0.331 99 G C -0.727 174.134 174.900 -0.064 0.000 1.168 99 G CA -0.308 44.672 45.100 -0.201 0.000 0.936 99 G HN 0.963 nan 8.290 nan 0.000 0.479 100 T N -0.618 113.941 114.554 0.008 0.000 2.868 100 T HA 0.648 4.995 4.350 -0.005 0.000 0.306 100 T C 0.585 175.345 174.700 0.101 0.000 1.224 100 T CA 0.230 62.391 62.100 0.101 0.000 1.012 100 T CB 1.282 70.235 68.868 0.140 0.000 1.221 100 T HN 0.923 nan 8.240 nan 0.000 0.499 101 G N 1.782 110.607 108.800 0.040 0.000 2.594 101 G HA2 0.159 4.116 3.960 -0.005 0.000 0.243 101 G HA3 0.159 4.116 3.960 -0.005 0.000 0.243 101 G C 1.209 176.054 174.900 -0.091 0.000 1.229 101 G CA -0.140 44.878 45.100 -0.136 0.000 0.843 101 G HN 0.858 nan 8.290 nan 0.000 0.578 102 N N -0.282 118.376 118.700 -0.069 0.000 2.289 102 N HA -0.185 4.552 4.740 -0.005 0.000 0.184 102 N C 1.908 177.372 175.510 -0.076 0.000 1.016 102 N CA 1.629 54.648 53.050 -0.052 0.000 0.872 102 N CB -0.288 38.191 38.487 -0.013 0.000 0.973 102 N HN 0.446 nan 8.380 nan 0.000 0.433 103 S N -0.194 115.436 115.700 -0.117 0.000 2.489 103 S HA 0.069 4.535 4.470 -0.005 0.000 0.228 103 S C 0.996 175.524 174.600 -0.120 0.000 0.995 103 S CA -0.268 57.864 58.200 -0.114 0.000 0.934 103 S CB -0.221 62.898 63.200 -0.136 0.000 0.771 103 S HN 0.162 nan 8.310 nan 0.000 0.522 104 S N 2.052 117.669 115.700 -0.138 0.000 4.175 104 S HA 0.254 4.721 4.470 -0.005 0.000 0.193 104 S C 1.037 175.550 174.600 -0.145 0.000 1.373 104 S CA -0.298 57.815 58.200 -0.144 0.000 0.908 104 S CB 0.238 63.349 63.200 -0.148 0.000 1.547 104 S HN 0.298 nan 8.310 nan 0.000 0.440 105 V N 2.410 122.252 119.914 -0.119 0.000 2.453 105 V HA -0.133 3.984 4.120 -0.005 0.000 0.247 105 V C 2.603 178.622 176.094 -0.124 0.000 1.048 105 V CA 2.180 64.417 62.300 -0.104 0.000 1.049 105 V CB -0.376 31.402 31.823 -0.075 0.000 0.672 105 V HN 0.847 nan 8.190 nan 0.000 0.457 106 S N -0.766 114.855 115.700 -0.133 0.000 2.406 106 S HA -0.226 4.241 4.470 -0.005 0.000 0.228 106 S C 1.829 176.290 174.600 -0.231 0.000 1.020 106 S CA 1.303 59.417 58.200 -0.143 0.000 0.965 106 S CB -0.324 62.809 63.200 -0.112 0.000 0.798 106 S HN 0.703 nan 8.310 nan 0.000 0.488 107 Q N 0.764 120.368 119.800 -0.326 0.000 2.079 107 Q HA 0.044 4.381 4.340 -0.005 0.000 0.200 107 Q C 2.323 177.884 176.000 -0.732 0.000 0.974 107 Q CA 1.398 56.803 55.803 -0.663 0.000 0.840 107 Q CB -0.468 27.857 28.738 -0.689 0.000 0.898 107 Q HN 0.551 nan 8.270 nan 0.000 0.430 108 L N 0.443 121.448 121.223 -0.362 0.000 2.012 108 L HA -0.231 4.105 4.340 -0.005 0.000 0.210 108 L C 2.602 179.406 176.870 -0.109 0.000 1.073 108 L CA 1.121 55.857 54.840 -0.173 0.000 0.748 108 L CB -0.749 41.255 42.059 -0.092 0.000 0.891 108 L HN 0.213 nan 8.230 nan 0.000 0.431 109 A N 0.133 122.883 122.820 -0.117 0.000 1.865 109 A HA -0.265 4.052 4.320 -0.005 0.000 0.217 109 A C 2.220 179.773 177.584 -0.051 0.000 1.191 109 A CA 2.096 54.093 52.037 -0.067 0.000 0.623 109 A CB -0.855 18.105 19.000 -0.067 0.000 0.826 109 A HN 0.337 nan 8.150 nan 0.000 0.444 110 L N -1.441 119.709 121.223 -0.122 0.000 1.994 110 L HA -0.168 4.168 4.340 -0.005 0.000 0.208 110 L C 2.384 179.315 176.870 0.102 0.000 1.071 110 L CA 2.068 56.872 54.840 -0.060 0.000 0.745 110 L CB -0.911 41.062 42.059 -0.143 0.000 0.892 110 L HN 0.462 nan 8.230 nan 0.000 0.431 111 Y N 0.314 120.624 120.300 0.018 0.000 2.165 111 Y HA -0.244 4.301 4.550 -0.008 0.000 0.286 111 Y C 2.732 178.768 175.900 0.226 0.000 1.155 111 Y CA 1.522 59.669 58.100 0.079 0.000 1.164 111 Y CB -1.184 37.205 38.460 -0.119 0.000 0.978 111 Y HN 0.440 nan 8.280 nan 0.000 0.513 112 Q N -0.162 119.803 119.800 0.274 0.000 2.172 112 Q HA -0.134 4.203 4.340 -0.005 0.000 0.200 112 Q C 2.165 178.244 176.000 0.133 0.000 0.964 112 Q CA 0.920 56.838 55.803 0.192 0.000 0.855 112 Q CB -0.143 28.664 28.738 0.115 0.000 0.918 112 Q HN 0.441 nan 8.270 nan 0.000 0.444 113 K N 0.100 120.565 120.400 0.109 0.000 2.097 113 K HA -0.099 4.218 4.320 -0.005 0.000 0.206 113 K C 1.820 178.470 176.600 0.083 0.000 1.049 113 K CA 1.021 57.352 56.287 0.073 0.000 0.933 113 K CB -0.008 32.522 32.500 0.051 0.000 0.717 113 K HN 0.214 nan 8.250 nan 0.000 0.442 114 C N -0.008 119.381 119.300 0.148 0.000 2.539 114 C HA 0.130 4.587 4.460 -0.005 0.000 0.271 114 C C 1.490 176.499 174.990 0.033 0.000 1.412 114 C CA 0.515 59.614 59.018 0.134 0.000 1.729 114 C CB -0.903 26.989 27.740 0.252 0.000 1.739 114 C HN 0.799 nan 8.230 nan 0.000 0.570 115 G N -0.591 108.228 108.800 0.033 0.000 2.184 115 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.206 115 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.206 115 G C -0.053 174.755 174.900 -0.154 0.000 0.995 115 G CA -0.561 44.481 45.100 -0.098 0.000 0.651 115 G HN 0.397 nan 8.290 nan 0.000 0.511 116 F N 1.347 121.310 119.950 0.023 0.000 2.429 116 F HA 0.623 5.149 4.527 -0.002 0.000 0.348 116 F C 1.091 176.925 175.800 0.056 0.000 1.109 116 F CA -0.180 57.835 58.000 0.026 0.000 1.232 116 F CB 0.895 39.903 39.000 0.013 0.000 1.157 116 F HN 0.085 nan 8.300 nan 0.000 0.564 117 R N 3.989 124.634 120.500 0.242 0.000 2.437 117 R HA 0.521 4.857 4.340 -0.005 0.000 0.310 117 R C -0.845 175.598 176.300 0.239 0.000 0.955 117 R CA -0.778 55.434 56.100 0.188 0.000 0.851 117 R CB 0.859 31.230 30.300 0.119 0.000 1.161 117 R HN 0.684 nan 8.270 nan 0.000 0.446 118 I N 6.472 127.139 120.570 0.163 0.000 2.668 118 I HA -0.037 4.129 4.170 -0.005 0.000 0.285 118 I C 0.686 176.896 176.117 0.155 0.000 1.168 118 I CA 0.536 61.895 61.300 0.098 0.000 1.424 118 I CB 0.289 38.308 38.000 0.032 0.000 1.377 118 I HN 0.741 nan 8.210 nan 0.000 0.560 119 F N 2.882 122.835 119.950 0.005 0.000 2.880 119 F HA 0.511 5.034 4.527 -0.007 0.000 0.346 119 F C 0.302 176.096 175.800 -0.011 0.000 1.054 119 F CA -0.307 57.693 58.000 0.001 0.000 1.151 119 F CB 0.328 39.330 39.000 0.004 0.000 1.066 119 F HN 0.366 nan 8.300 nan 0.000 0.566 120 S N 0.006 115.374 115.700 -0.553 0.000 2.595 120 S HA 0.719 5.186 4.470 -0.005 0.000 0.270 120 S C -1.677 172.653 174.600 -0.450 0.000 1.145 120 S CA -0.654 57.273 58.200 -0.455 0.000 0.825 120 S CB 1.317 64.183 63.200 -0.556 0.000 1.107 120 S HN 0.180 nan 8.310 nan 0.000 0.461 121 I N 2.167 122.494 120.570 -0.405 0.000 2.533 121 I HA 0.396 4.563 4.170 -0.005 0.000 0.290 121 I C -1.339 174.439 176.117 -0.566 0.000 1.056 121 I CA -0.674 60.283 61.300 -0.571 0.000 1.057 121 I CB 2.110 39.588 38.000 -0.869 0.000 1.240 121 I HN 0.406 nan 8.210 nan 0.000 0.423 122 D N 6.420 126.564 120.400 -0.427 0.000 2.396 122 D HA 0.308 4.945 4.640 -0.005 0.000 0.225 122 D C -0.493 175.696 176.300 -0.186 0.000 1.121 122 D CA -0.007 53.859 54.000 -0.224 0.000 0.853 122 D CB 0.572 41.306 40.800 -0.110 0.000 1.043 122 D HN 0.111 nan 8.370 nan 0.000 0.500 123 F N 1.859 121.847 119.950 0.063 0.000 2.484 123 F HA 0.059 4.583 4.527 -0.005 0.000 0.360 123 F C 1.514 177.383 175.800 0.116 0.000 1.101 123 F CA -0.038 58.013 58.000 0.084 0.000 1.251 123 F CB 0.569 39.604 39.000 0.058 0.000 1.132 123 F HN 0.252 nan 8.300 nan 0.000 0.570 124 D N 1.088 121.679 120.400 0.319 0.000 3.079 124 D HA -0.329 4.308 4.640 -0.005 0.000 0.214 124 D C 1.049 177.484 176.300 0.224 0.000 1.145 124 D CA 0.884 55.036 54.000 0.253 0.000 0.958 124 D CB -1.623 39.292 40.800 0.192 0.000 1.117 124 D HN 0.747 nan 8.370 nan 0.000 0.416 125 Y N 0.168 120.501 120.300 0.055 0.000 2.102 125 Y HA -0.298 4.249 4.550 -0.004 0.000 0.280 125 Y C 2.124 177.953 175.900 -0.118 0.000 1.178 125 Y CA 2.325 60.347 58.100 -0.130 0.000 1.146 125 Y CB -0.560 37.647 38.460 -0.423 0.000 0.968 125 Y HN 0.094 nan 8.280 nan 0.000 0.504 126 F N -0.521 119.613 119.950 0.306 0.000 2.206 126 F HA -0.166 4.358 4.527 -0.006 0.000 0.298 126 F C 2.547 178.511 175.800 0.273 0.000 1.090 126 F CA 1.396 59.613 58.000 0.361 0.000 1.323 126 F CB -0.701 38.499 39.000 0.334 0.000 1.028 126 F HN -0.060 nan 8.300 nan 0.000 0.492 127 S N 0.181 116.081 115.700 0.334 0.000 2.382 127 S HA -0.196 4.270 4.470 -0.005 0.000 0.228 127 S C 1.840 176.504 174.600 0.108 0.000 1.027 127 S CA 1.297 59.620 58.200 0.205 0.000 0.991 127 S CB -0.325 62.972 63.200 0.162 0.000 0.823 127 S HN 0.377 nan 8.310 nan 0.000 0.469 128 K N 0.243 120.674 120.400 0.051 0.000 2.062 128 K HA -0.012 4.305 4.320 -0.005 0.000 0.205 128 K C 1.993 178.472 176.600 -0.202 0.000 1.051 128 K CA 1.232 57.481 56.287 -0.065 0.000 0.941 128 K CB -0.203 32.248 32.500 -0.082 0.000 0.719 128 K HN 0.364 nan 8.250 nan 0.000 0.440 129 H N -1.518 117.289 119.070 -0.439 0.000 2.502 129 H HA 0.064 4.617 4.556 -0.005 0.000 0.283 129 H C -0.424 174.395 175.328 -0.849 0.000 1.015 129 H CA 0.766 56.353 56.048 -0.768 0.000 1.298 129 H CB 0.236 29.259 29.762 -1.231 0.000 1.411 129 H HN 0.074 nan 8.280 nan 0.000 0.556 130 Y N -0.838 119.512 120.300 0.083 0.000 2.406 130 Y HA 0.173 4.720 4.550 -0.006 0.000 0.340 130 Y C 1.093 177.031 175.900 0.062 0.000 0.975 130 Y CA -0.893 57.260 58.100 0.089 0.000 1.056 130 Y CB 1.852 40.404 38.460 0.152 0.000 1.210 130 Y HN -0.143 nan 8.280 nan 0.000 0.448 131 E N 1.459 121.765 120.200 0.176 0.000 2.051 131 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 131 E C 0.100 176.770 176.600 0.117 0.000 0.991 131 E CA 1.194 57.658 56.400 0.106 0.000 0.799 131 E CB 0.209 29.954 29.700 0.075 0.000 0.748 131 E HN 0.576 nan 8.360 nan 0.000 0.449 132 E N 1.137 121.419 120.200 0.136 0.000 2.223 132 E HA 0.045 4.392 4.350 -0.005 0.000 0.282 132 E C -0.931 175.732 176.600 0.106 0.000 1.046 132 E CA -0.021 56.437 56.400 0.097 0.000 0.857 132 E CB 0.628 30.371 29.700 0.072 0.000 1.055 132 E HN 0.134 nan 8.360 nan 0.000 0.409 133 E N 3.731 123.977 120.200 0.078 0.000 2.414 133 E HA 0.050 4.396 4.350 -0.005 0.000 0.263 133 E C -0.519 176.097 176.600 0.027 0.000 1.000 133 E CA 0.008 56.449 56.400 0.068 0.000 0.914 133 E CB 0.474 30.204 29.700 0.050 0.000 0.948 133 E HN 0.487 nan 8.360 nan 0.000 0.444 134 I N 5.452 126.025 120.570 0.004 0.000 2.404 134 I HA 0.360 4.527 4.170 -0.005 0.000 0.293 134 I C -0.252 175.819 176.117 -0.077 0.000 0.992 134 I CA -0.645 60.617 61.300 -0.063 0.000 1.149 134 I CB 1.397 39.312 38.000 -0.141 0.000 1.315 134 I HN 0.387 nan 8.210 nan 0.000 0.446 135 I N 5.482 126.008 120.570 -0.073 0.000 2.466 135 I HA 0.358 4.525 4.170 -0.005 0.000 0.289 135 I C -0.575 175.493 176.117 -0.082 0.000 1.026 135 I CA -0.391 60.868 61.300 -0.068 0.000 1.078 135 I CB 1.836 39.812 38.000 -0.040 0.000 1.249 135 I HN 0.572 nan 8.210 nan 0.000 0.429 136 E N 5.214 125.359 120.200 -0.093 0.000 2.191 136 E HA 0.345 4.692 4.350 -0.005 0.000 0.263 136 E C -0.816 175.742 176.600 -0.070 0.000 0.881 136 E CA -0.694 55.653 56.400 -0.089 0.000 0.757 136 E CB 1.236 30.864 29.700 -0.119 0.000 1.147 136 E HN 0.593 nan 8.360 nan 0.000 0.414 137 N N 2.190 120.857 118.700 -0.055 0.000 2.725 137 N HA -0.259 4.478 4.740 -0.005 0.000 0.251 137 N C 0.611 176.098 175.510 -0.038 0.000 1.031 137 N CA 0.551 53.575 53.050 -0.045 0.000 0.720 137 N CB -0.932 37.526 38.487 -0.048 0.000 0.930 137 N HN 0.967 nan 8.380 nan 0.000 0.543 138 G N -1.354 107.425 108.800 -0.034 0.000 2.148 138 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.254 138 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.254 138 G C 0.021 174.905 174.900 -0.027 0.000 0.981 138 G CA 0.544 45.628 45.100 -0.027 0.000 0.670 138 G HN 0.549 nan 8.290 nan 0.000 0.528 139 I N 0.539 121.086 120.570 -0.037 0.000 2.436 139 I HA 0.400 4.567 4.170 -0.005 0.000 0.289 139 I C 0.627 176.716 176.117 -0.047 0.000 1.010 139 I CA -1.349 59.929 61.300 -0.037 0.000 1.098 139 I CB 2.145 40.119 38.000 -0.044 0.000 1.266 139 I HN -0.138 nan 8.210 nan 0.000 0.434 140 V N 4.997 124.893 119.914 -0.029 0.000 2.529 140 V HA -0.102 4.015 4.120 -0.005 0.000 0.292 140 V C 0.400 176.461 176.094 -0.055 0.000 1.028 140 V CA -0.113 62.170 62.300 -0.028 0.000 1.074 140 V CB 0.937 32.764 31.823 0.007 0.000 0.958 140 V HN 0.857 nan 8.190 nan 0.000 0.481 141 C N 7.354 126.584 119.300 -0.117 0.000 2.416 141 C HA 0.377 4.834 4.460 -0.005 0.000 0.355 141 C C 1.425 176.350 174.990 -0.108 0.000 1.211 141 C CA -0.198 58.670 59.018 -0.249 0.000 1.699 141 C CB -0.932 26.518 27.740 -0.484 0.000 2.310 141 C HN 1.065 nan 8.230 nan 0.000 0.539 142 R N 1.820 122.350 120.500 0.050 0.000 2.302 142 R HA 0.257 4.593 4.340 -0.005 0.000 0.187 142 R C 0.035 176.593 176.300 0.430 0.000 0.904 142 R CA 0.256 56.499 56.100 0.238 0.000 1.105 142 R CB 0.288 30.685 30.300 0.162 0.000 1.239 142 R HN 0.663 nan 8.270 nan 0.000 0.620 146 R N 5.329 125.601 120.500 -0.380 0.000 2.338 146 R HA 0.821 5.158 4.340 -0.005 0.000 0.317 146 R C -0.977 175.075 176.300 -0.413 0.000 0.968 146 R CA -0.859 54.948 56.100 -0.488 0.000 0.849 146 R CB 1.974 31.763 30.300 -0.852 0.000 1.128 146 R HN 0.388 nan 8.270 nan 0.000 0.448 147 L N 1.048 122.218 121.223 -0.088 0.000 2.323 147 L HA 0.889 5.226 4.340 -0.005 0.000 0.265 147 L C 0.082 177.220 176.870 0.447 0.000 1.012 147 L CA -0.679 54.278 54.840 0.195 0.000 0.820 147 L CB 1.891 44.029 42.059 0.133 0.000 1.334 147 L HN 0.782 nan 8.230 nan 0.000 0.427 151 L N 0.000 121.162 121.223 -0.102 0.000 2.949 151 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 151 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 151 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502