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 3pyo_1_J DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.616 176.600 0.026 0.000 0.988 25 K CA 0.000 56.294 56.287 0.011 0.000 0.838 25 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 26 T N 1.573 116.141 114.554 0.024 0.000 2.856 26 T HA -0.128 4.222 4.350 0.000 0.000 0.329 26 T C -0.009 174.732 174.700 0.068 0.000 1.094 26 T CA 0.314 62.443 62.100 0.049 0.000 1.112 26 T CB -0.014 68.872 68.868 0.031 0.000 1.009 26 T HN 0.354 nan 8.240 nan 0.000 0.550 27 Y N 2.123 122.414 120.300 -0.016 0.000 2.610 27 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 27 Y C -0.325 175.557 175.900 -0.030 0.000 1.201 27 Y CA -0.529 57.560 58.100 -0.018 0.000 1.465 27 Y CB 0.261 38.714 38.460 -0.011 0.000 1.283 27 Y HN 0.283 nan 8.280 nan 0.000 0.563 28 V N 9.602 129.050 119.914 -0.776 0.000 2.293 28 V HA 0.291 4.411 4.120 0.000 0.000 0.275 28 V C -1.961 173.504 176.094 -1.048 0.000 1.021 28 V CA -1.741 60.148 62.300 -0.685 0.000 0.815 28 V CB 0.602 32.224 31.823 -0.335 0.000 1.025 28 V HN 0.736 nan 8.190 nan 0.000 0.448 29 P HA 0.389 nan 4.420 nan 0.000 0.274 29 P C -0.301 176.857 177.300 -0.236 0.000 1.260 29 P CA -0.317 62.470 63.100 -0.522 0.000 0.793 29 P CB 0.924 32.516 31.700 -0.180 0.000 1.048 30 K N -0.472 119.890 120.400 -0.063 0.000 2.318 30 K HA 0.278 4.598 4.320 0.000 0.000 0.265 30 K C -0.522 176.079 176.600 0.003 0.000 1.055 30 K CA -0.913 55.354 56.287 -0.033 0.000 0.896 30 K CB 0.911 33.406 32.500 -0.008 0.000 1.479 30 K HN 0.307 nan 8.250 nan 0.000 0.449 31 Q N 1.252 121.056 119.800 0.006 0.000 2.310 31 Q HA 0.076 4.416 4.340 0.000 0.000 0.315 31 Q C -0.493 175.529 176.000 0.037 0.000 1.081 31 Q CA 0.523 56.337 55.803 0.019 0.000 0.981 31 Q CB 0.390 29.139 28.738 0.020 0.000 1.184 31 Q HN 0.242 nan 8.270 nan 0.000 0.389 32 V N 1.922 121.863 119.914 0.045 0.000 2.709 32 V HA 0.154 4.274 4.120 0.000 0.000 0.308 32 V C -0.194 175.940 176.094 0.067 0.000 1.062 32 V CA -0.981 61.354 62.300 0.058 0.000 0.901 32 V CB 2.276 34.137 31.823 0.063 0.000 1.003 32 V HN 0.671 nan 8.190 nan 0.000 0.425 33 E N 5.144 125.387 120.200 0.072 0.000 2.376 33 E HA 0.291 4.641 4.350 0.000 0.000 0.266 33 E C -2.447 174.212 176.600 0.099 0.000 1.009 33 E CA -1.381 55.069 56.400 0.083 0.000 0.902 33 E CB 0.807 30.556 29.700 0.081 0.000 0.972 33 E HN 0.400 nan 8.360 nan 0.000 0.439 34 P HA 0.000 nan 4.420 nan 0.000 0.261 34 P C -0.972 176.374 177.300 0.077 0.000 1.203 34 P CA 0.280 63.434 63.100 0.090 0.000 0.767 34 P CB 0.302 31.983 31.700 -0.032 0.000 0.785 35 R N 4.225 124.784 120.500 0.098 0.000 2.210 35 R HA 0.172 4.512 4.340 0.000 0.000 0.338 35 R C -0.623 175.752 176.300 0.125 0.000 1.062 35 R CA -0.466 55.721 56.100 0.144 0.000 0.902 35 R CB 0.133 30.518 30.300 0.143 0.000 1.050 35 R HN 0.376 nan 8.270 nan 0.000 0.461 36 W N 3.520 124.867 121.300 0.079 0.000 2.183 36 W HA 0.379 5.039 4.660 0.000 0.000 0.348 36 W C -0.205 176.336 176.519 0.037 0.000 1.257 36 W CA -0.103 57.287 57.345 0.075 0.000 1.324 36 W CB 0.820 30.275 29.460 -0.008 0.000 1.144 36 W HN 0.133 nan 8.180 nan 0.000 0.622 37 V N 2.897 122.977 119.914 0.277 0.000 3.012 37 V HA 0.361 4.481 4.120 0.000 0.000 0.307 37 V C -1.210 174.937 176.094 0.088 0.000 1.166 37 V CA -1.221 61.155 62.300 0.126 0.000 0.974 37 V CB 2.061 33.913 31.823 0.049 0.000 1.040 37 V HN 0.322 nan 8.190 nan 0.000 0.428 38 L N 4.798 126.040 121.223 0.032 0.000 2.313 38 L HA 0.675 5.015 4.340 0.000 0.000 0.283 38 L C -0.923 175.954 176.870 0.013 0.000 1.013 38 L CA -0.140 54.700 54.840 0.001 0.000 0.816 38 L CB 1.217 43.259 42.059 -0.029 0.000 1.236 38 L HN 0.608 nan 8.230 nan 0.000 0.419 39 I N 3.492 124.074 120.570 0.019 0.000 2.509 39 I HA 0.273 4.443 4.170 0.000 0.000 0.293 39 I C -0.267 175.866 176.117 0.027 0.000 1.020 39 I CA -0.752 60.557 61.300 0.015 0.000 1.088 39 I CB 2.344 40.345 38.000 0.002 0.000 1.267 39 I HN 0.497 nan 8.210 nan 0.000 0.430 40 D N 3.373 123.787 120.400 0.023 0.000 2.433 40 D HA 0.596 5.236 4.640 0.000 0.000 0.255 40 D C 0.290 176.605 176.300 0.025 0.000 1.226 40 D CA 0.060 54.077 54.000 0.028 0.000 1.015 40 D CB 1.637 42.451 40.800 0.023 0.000 1.091 40 D HN 0.643 nan 8.370 nan 0.000 0.527 41 A N 0.066 122.902 122.820 0.027 0.000 2.680 41 A HA 0.111 4.431 4.320 0.000 0.000 0.183 41 A C -0.053 177.545 177.584 0.024 0.000 1.506 41 A CA 0.098 52.150 52.037 0.025 0.000 1.119 41 A CB -0.715 18.303 19.000 0.030 0.000 1.424 41 A HN 0.589 nan 8.150 nan 0.000 0.540 42 E N 0.076 120.291 120.200 0.024 0.000 2.465 42 E HA 0.358 4.708 4.350 0.000 0.000 0.260 42 E C 1.094 177.705 176.600 0.018 0.000 0.980 42 E CA 0.464 56.877 56.400 0.022 0.000 0.927 42 E CB 0.143 29.856 29.700 0.021 0.000 0.934 42 E HN 1.266 nan 8.360 nan 0.000 0.459 43 G N 3.155 111.965 108.800 0.018 0.000 2.284 43 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 43 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 43 G C 0.042 174.951 174.900 0.014 0.000 0.980 43 G CA 0.657 45.767 45.100 0.015 0.000 0.631 43 G HN 0.534 nan 8.290 nan 0.000 0.548 44 K N 2.028 122.437 120.400 0.015 0.000 2.416 44 K HA 0.289 4.609 4.320 0.000 0.000 0.283 44 K C 0.638 177.248 176.600 0.016 0.000 1.037 44 K CA 0.217 56.511 56.287 0.013 0.000 0.995 44 K CB 0.325 32.832 32.500 0.012 0.000 0.938 44 K HN 0.248 nan 8.250 nan 0.000 0.475 45 T N 4.196 118.759 114.554 0.014 0.000 2.867 45 T HA -0.038 4.312 4.350 0.000 0.000 0.297 45 T C 1.792 176.504 174.700 0.020 0.000 0.989 45 T CA -0.431 61.679 62.100 0.017 0.000 1.159 45 T CB 0.499 69.375 68.868 0.013 0.000 0.928 45 T HN 0.465 nan 8.240 nan 0.000 0.538 46 L N 4.765 126.005 121.223 0.029 0.000 1.997 46 L HA -0.161 4.179 4.340 0.000 0.000 0.227 46 L C 2.421 179.311 176.870 0.033 0.000 1.087 46 L CA 2.751 57.614 54.840 0.038 0.000 0.797 46 L CB -1.256 40.837 42.059 0.056 0.000 0.902 46 L HN 0.800 nan 8.230 nan 0.000 0.441 47 G N -1.349 107.468 108.800 0.029 0.000 2.414 47 G HA2 -0.205 3.755 3.960 0.000 0.000 0.215 47 G HA3 -0.205 3.755 3.960 0.000 0.000 0.215 47 G C 1.531 176.438 174.900 0.011 0.000 1.188 47 G CA 0.618 45.732 45.100 0.023 0.000 0.783 47 G HN 0.378 nan 8.290 nan 0.000 0.537 48 R N -0.028 120.476 120.500 0.008 0.000 2.154 48 R HA -0.098 4.242 4.340 0.000 0.000 0.248 48 R C 2.391 178.689 176.300 -0.003 0.000 1.155 48 R CA 1.119 57.219 56.100 0.000 0.000 0.979 48 R CB -1.080 29.220 30.300 0.001 0.000 0.869 48 R HN 0.453 nan 8.270 nan 0.000 0.452 49 L N 0.788 122.012 121.223 0.001 0.000 2.044 49 L HA 0.040 4.380 4.340 0.000 0.000 0.205 49 L C 2.322 179.186 176.870 -0.009 0.000 1.075 49 L CA 1.948 56.786 54.840 -0.004 0.000 0.747 49 L CB -0.923 41.138 42.059 0.003 0.000 0.903 49 L HN 0.126 nan 8.230 nan 0.000 0.435 50 A N -1.298 121.523 122.820 0.001 0.000 1.940 50 A HA -0.223 4.097 4.320 0.000 0.000 0.219 50 A C 2.245 179.823 177.584 -0.010 0.000 1.176 50 A CA 2.352 54.390 52.037 0.001 0.000 0.631 50 A CB -1.305 17.708 19.000 0.022 0.000 0.814 50 A HN 0.536 nan 8.150 nan 0.000 0.446 51 T N -0.159 114.389 114.554 -0.010 0.000 2.580 51 T HA -0.172 4.178 4.350 0.000 0.000 0.265 51 T C 2.098 176.777 174.700 -0.035 0.000 1.063 51 T CA 1.663 63.751 62.100 -0.020 0.000 1.170 51 T CB -0.209 68.647 68.868 -0.019 0.000 0.863 51 T HN 0.322 nan 8.240 nan 0.000 0.418 52 K N 0.757 121.134 120.400 -0.038 0.000 2.044 52 K HA -0.030 4.290 4.320 0.000 0.000 0.210 52 K C 2.283 178.843 176.600 -0.067 0.000 1.049 52 K CA 1.231 57.486 56.287 -0.055 0.000 0.927 52 K CB -0.790 31.680 32.500 -0.051 0.000 0.713 52 K HN 0.429 nan 8.250 nan 0.000 0.443 53 I N 0.639 121.175 120.570 -0.056 0.000 2.151 53 I HA -0.326 3.844 4.170 0.000 0.000 0.243 53 I C 2.433 178.507 176.117 -0.072 0.000 1.080 53 I CA 1.413 62.673 61.300 -0.066 0.000 1.339 53 I CB -0.494 37.472 38.000 -0.057 0.000 1.039 53 I HN 0.093 nan 8.210 nan 0.000 0.409 54 A N 0.443 123.230 122.820 -0.055 0.000 1.883 54 A HA -0.218 4.102 4.320 0.000 0.000 0.217 54 A C 2.381 179.925 177.584 -0.066 0.000 1.186 54 A CA 2.581 54.588 52.037 -0.050 0.000 0.624 54 A CB -1.171 17.811 19.000 -0.029 0.000 0.822 54 A HN 0.399 nan 8.150 nan 0.000 0.444 55 T N 0.008 114.518 114.554 -0.074 0.000 2.833 55 T HA -0.071 4.279 4.350 0.000 0.000 0.269 55 T C 1.546 176.209 174.700 -0.063 0.000 1.054 55 T CA 1.432 63.476 62.100 -0.093 0.000 1.135 55 T CB -0.230 68.586 68.868 -0.087 0.000 0.869 55 T HN 0.204 nan 8.240 nan 0.000 0.466 56 L N 0.472 121.650 121.223 -0.076 0.000 2.341 56 L HA 0.169 4.509 4.340 0.000 0.000 0.214 56 L C 2.060 178.915 176.870 -0.025 0.000 1.115 56 L CA 0.674 55.462 54.840 -0.086 0.000 0.820 56 L CB -0.821 41.107 42.059 -0.218 0.000 0.944 56 L HN 0.199 nan 8.230 nan 0.000 0.452 57 L N 0.148 121.333 121.223 -0.064 0.000 2.017 57 L HA -0.088 4.252 4.340 0.000 0.000 0.208 57 L C 1.359 178.197 176.870 -0.052 0.000 1.073 57 L CA 1.283 56.070 54.840 -0.089 0.000 0.745 57 L CB -0.670 41.330 42.059 -0.097 0.000 0.894 57 L HN 0.352 nan 8.230 nan 0.000 0.432 58 R N -1.253 119.232 120.500 -0.026 0.000 2.500 58 R HA 0.401 4.741 4.340 0.000 0.000 0.275 58 R C 0.941 177.250 176.300 0.016 0.000 1.051 58 R CA 0.132 56.254 56.100 0.037 0.000 1.088 58 R CB -0.179 30.117 30.300 -0.007 0.000 1.063 58 R HN 0.128 nan 8.270 nan 0.000 0.511 59 G N 1.221 110.146 108.800 0.209 0.000 3.302 59 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 59 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 59 G C 0.741 175.535 174.900 -0.177 0.000 1.297 59 G CA -0.167 45.001 45.100 0.114 0.000 1.213 59 G HN 0.722 nan 8.290 nan 0.000 0.508 60 K N 0.569 120.607 120.400 -0.603 0.000 2.504 60 K HA -0.077 4.243 4.320 0.000 0.000 0.195 60 K C 2.028 178.386 176.600 -0.402 0.000 1.036 60 K CA 0.826 56.540 56.287 -0.954 0.000 0.984 60 K CB -0.035 31.887 32.500 -0.963 0.000 0.788 60 K HN 0.693 nan 8.250 nan 0.000 0.488 61 H N -1.558 117.383 119.070 -0.216 0.000 2.451 61 H HA 0.083 4.639 4.556 0.000 0.000 0.294 61 H C 0.425 175.726 175.328 -0.044 0.000 1.028 61 H CA -0.140 55.839 56.048 -0.116 0.000 1.349 61 H CB -0.174 29.539 29.762 -0.081 0.000 1.444 61 H HN -0.070 nan 8.280 nan 0.000 0.538 62 R N 2.893 122.980 120.500 -0.688 0.000 2.442 62 R HA 0.071 4.411 4.340 0.000 0.000 0.291 62 R C -1.564 174.692 176.300 -0.073 0.000 1.069 62 R CA -1.491 54.416 56.100 -0.322 0.000 1.022 62 R CB 0.715 30.806 30.300 -0.347 0.000 0.976 62 R HN 0.171 nan 8.270 nan 0.000 0.443 63 P HA -0.038 nan 4.420 nan 0.000 0.234 63 P C -0.663 176.696 177.300 0.098 0.000 1.167 63 P CA 0.796 63.924 63.100 0.046 0.000 0.763 63 P CB 0.250 31.962 31.700 0.020 0.000 0.835 64 D N -0.797 119.664 120.400 0.102 0.000 2.538 64 D HA 0.001 4.641 4.640 0.000 0.000 0.234 64 D C 0.198 176.616 176.300 0.197 0.000 1.191 64 D CA -0.254 53.841 54.000 0.159 0.000 0.828 64 D CB -0.800 40.088 40.800 0.147 0.000 0.981 64 D HN 0.317 nan 8.370 nan 0.000 0.490 65 W N 1.458 122.758 121.300 -0.000 0.000 2.181 65 W HA 0.211 4.871 4.660 0.000 0.000 0.335 65 W C -0.928 175.589 176.519 -0.002 0.000 1.310 65 W CA 0.230 57.563 57.345 -0.020 0.000 1.226 65 W CB 0.766 30.208 29.460 -0.031 0.000 1.155 65 W HN -0.147 nan 8.180 nan 0.000 0.565 66 T N 6.807 120.703 114.554 -1.097 0.000 3.335 66 T HA 0.131 4.481 4.350 0.000 0.000 0.321 66 T C -2.012 171.807 174.700 -1.468 0.000 0.960 66 T CA -0.811 60.653 62.100 -1.060 0.000 1.034 66 T CB 1.980 70.553 68.868 -0.491 0.000 1.040 66 T HN 0.177 nan 8.240 nan 0.000 0.454 67 P HA -0.115 nan 4.420 nan 0.000 0.217 67 P C 1.603 178.673 177.300 -0.383 0.000 1.150 67 P CA 0.889 63.588 63.100 -0.669 0.000 0.832 67 P CB 0.232 31.798 31.700 -0.223 0.000 0.787 68 N N -0.137 118.365 118.700 -0.329 0.000 2.043 68 N HA -0.154 4.586 4.740 0.000 0.000 0.193 68 N C 1.674 177.073 175.510 -0.186 0.000 1.037 68 N CA 1.731 54.658 53.050 -0.205 0.000 0.851 68 N CB -1.208 37.172 38.487 -0.179 0.000 1.027 68 N HN -0.038 nan 8.380 nan 0.000 0.422 69 V N -0.406 119.370 119.914 -0.230 0.000 2.488 69 V HA 0.301 4.421 4.120 0.000 0.000 0.246 69 V C 0.288 176.308 176.094 -0.122 0.000 1.046 69 V CA 1.219 63.423 62.300 -0.159 0.000 1.053 69 V CB -1.504 30.226 31.823 -0.156 0.000 0.679 69 V HN 0.671 nan 8.190 nan 0.000 0.458 70 A N 0.947 123.673 122.820 -0.156 0.000 1.554 70 A HA -0.088 4.232 4.320 0.000 0.000 0.210 70 A C -0.146 177.430 177.584 -0.014 0.000 1.250 70 A CA 1.096 53.105 52.037 -0.047 0.000 0.617 70 A CB -1.735 17.252 19.000 -0.021 0.000 1.224 70 A HN 1.567 nan 8.150 nan 0.000 0.190 71 M N 1.323 120.950 119.600 0.045 0.000 4.145 71 M HA 0.521 5.002 4.480 0.000 0.000 0.493 71 M C 0.339 176.682 176.300 0.072 0.000 1.957 71 M CA -0.242 55.084 55.300 0.043 0.000 0.584 71 M CB -0.117 32.506 32.600 0.038 0.000 1.446 71 M HN 1.674 nan 8.290 nan 0.000 0.557 72 G N 0.092 108.921 108.800 0.047 0.000 2.527 72 G HA2 0.465 4.425 3.960 0.000 0.000 0.248 72 G HA3 0.465 4.425 3.960 0.000 0.000 0.248 72 G C -0.645 174.219 174.900 -0.060 0.000 1.231 72 G CA -0.429 44.689 45.100 0.030 0.000 0.838 72 G HN 0.431 nan 8.290 nan 0.000 0.570 73 D N 0.117 120.531 120.400 0.022 0.000 2.414 73 D HA 0.063 4.703 4.640 0.000 0.000 0.242 73 D C -0.004 176.192 176.300 -0.173 0.000 1.129 73 D CA 0.345 54.342 54.000 -0.005 0.000 0.885 73 D CB 0.592 41.438 40.800 0.076 0.000 1.198 73 D HN 0.124 nan 8.370 nan 0.000 0.437 74 F N 1.323 121.011 119.950 -0.437 0.000 2.512 74 F HA 0.070 4.597 4.527 0.000 0.000 0.350 74 F C 0.538 176.183 175.800 -0.258 0.000 1.212 74 F CA -0.259 57.386 58.000 -0.592 0.000 1.099 74 F CB 0.001 38.027 39.000 -1.622 0.000 1.238 74 F HN -0.071 nan 8.300 nan 0.000 0.600 75 V N 5.153 125.020 119.914 -0.078 0.000 2.488 75 V HA 0.258 4.378 4.120 0.000 0.000 0.277 75 V C 0.009 176.131 176.094 0.047 0.000 1.046 75 V CA -0.466 61.827 62.300 -0.012 0.000 0.986 75 V CB 1.317 33.097 31.823 -0.072 0.000 0.989 75 V HN 0.309 nan 8.190 nan 0.000 0.475 76 V N 6.193 126.170 119.914 0.106 0.000 2.487 76 V HA 0.520 4.640 4.120 0.000 0.000 0.298 76 V C -0.183 175.965 176.094 0.089 0.000 1.028 76 V CA -0.549 61.832 62.300 0.136 0.000 0.860 76 V CB 1.851 33.797 31.823 0.205 0.000 0.991 76 V HN 0.587 nan 8.190 nan 0.000 0.427 77 V N 5.129 125.094 119.914 0.083 0.000 2.769 77 V HA 0.823 4.943 4.120 0.000 0.000 0.312 77 V C -0.202 175.984 176.094 0.154 0.000 1.058 77 V CA -0.585 61.758 62.300 0.072 0.000 0.952 77 V CB 2.104 33.933 31.823 0.009 0.000 1.019 77 V HN 0.808 nan 8.190 nan 0.000 0.445 78 V N -0.228 119.759 119.914 0.123 0.000 3.114 78 V HA 0.638 4.758 4.120 0.000 0.000 0.308 78 V C -0.286 175.862 176.094 0.089 0.000 1.168 78 V CA -1.033 61.354 62.300 0.144 0.000 1.015 78 V CB 1.575 33.478 31.823 0.133 0.000 1.050 78 V HN 0.920 nan 8.190 nan 0.000 0.433 79 N N 0.083 118.834 118.700 0.086 0.000 2.780 79 N HA -0.181 4.559 4.740 0.000 0.000 0.247 79 N C 1.093 176.634 175.510 0.052 0.000 1.076 79 N CA 0.485 53.571 53.050 0.060 0.000 0.688 79 N CB -0.662 37.853 38.487 0.047 0.000 0.957 79 N HN 1.250 nan 8.380 nan 0.000 0.551 80 A N 1.074 123.928 122.820 0.057 0.000 1.858 80 A HA -0.230 4.090 4.320 0.000 0.000 0.216 80 A C 1.910 179.517 177.584 0.037 0.000 1.190 80 A CA 2.158 54.221 52.037 0.043 0.000 0.617 80 A CB -0.325 18.699 19.000 0.041 0.000 0.827 80 A HN 0.623 nan 8.150 nan 0.000 0.443 81 D N 0.189 120.612 120.400 0.038 0.000 2.239 81 D HA -0.207 4.433 4.640 0.000 0.000 0.202 81 D C 1.424 177.740 176.300 0.027 0.000 0.993 81 D CA 1.365 55.383 54.000 0.030 0.000 0.874 81 D CB -0.470 40.347 40.800 0.028 0.000 0.922 81 D HN 0.306 nan 8.370 nan 0.000 0.464 82 K N 0.112 120.530 120.400 0.029 0.000 2.360 82 K HA 0.032 4.352 4.320 0.000 0.000 0.201 82 K C 0.784 177.399 176.600 0.025 0.000 1.046 82 K CA -0.044 56.258 56.287 0.026 0.000 0.945 82 K CB -0.259 32.257 32.500 0.027 0.000 0.750 82 K HN 0.378 nan 8.250 nan 0.000 0.464 83 I N 2.963 123.550 120.570 0.028 0.000 2.826 83 I HA -0.147 4.023 4.170 0.000 0.000 0.295 83 I C 1.031 177.165 176.117 0.028 0.000 1.213 83 I CA 0.366 61.683 61.300 0.029 0.000 1.436 83 I CB 0.220 38.240 38.000 0.034 0.000 1.348 83 I HN -0.051 nan 8.210 nan 0.000 0.570 84 R N 4.719 125.234 120.500 0.025 0.000 2.577 84 R HA 0.664 5.004 4.340 0.000 0.000 0.269 84 R C -0.717 175.600 176.300 0.028 0.000 1.084 84 R CA -0.648 55.466 56.100 0.024 0.000 1.163 84 R CB 1.677 31.988 30.300 0.019 0.000 1.100 84 R HN 0.449 nan 8.270 nan 0.000 0.547 85 V N 0.890 120.820 119.914 0.027 0.000 2.823 85 V HA 0.142 4.262 4.120 0.000 0.000 0.296 85 V C -0.406 175.701 176.094 0.023 0.000 1.250 85 V CA -0.549 61.768 62.300 0.029 0.000 0.939 85 V CB 2.137 33.985 31.823 0.041 0.000 1.062 85 V HN 1.006 nan 8.190 nan 0.000 0.433 86 T N 3.640 118.205 114.554 0.018 0.000 2.900 86 T HA 0.635 4.985 4.350 0.000 0.000 0.307 86 T C 0.924 175.631 174.700 0.013 0.000 1.065 86 T CA 0.722 62.831 62.100 0.014 0.000 1.105 86 T CB 1.100 69.974 68.868 0.010 0.000 0.979 86 T HN 2.534 nan 8.240 nan 0.000 0.544 87 G N 1.871 110.677 108.800 0.010 0.000 2.668 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.266 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.266 87 G C -0.397 174.509 174.900 0.011 0.000 1.328 87 G CA -0.413 44.692 45.100 0.009 0.000 0.911 87 G HN 0.961 nan 8.290 nan 0.000 0.567 88 K N 1.032 121.438 120.400 0.009 0.000 2.163 88 K HA 0.142 4.462 4.320 0.000 0.000 0.267 88 K C 0.899 177.507 176.600 0.013 0.000 1.098 88 K CA 0.481 56.774 56.287 0.011 0.000 1.062 88 K CB 0.745 33.249 32.500 0.007 0.000 1.033 88 K HN 0.488 nan 8.250 nan 0.000 0.396 89 K N 1.237 121.650 120.400 0.021 0.000 2.567 89 K HA 0.098 4.418 4.320 0.000 0.000 0.199 89 K C 1.741 178.369 176.600 0.047 0.000 1.412 89 K CA 0.139 56.443 56.287 0.030 0.000 1.020 89 K CB 0.064 32.584 32.500 0.033 0.000 1.487 89 K HN 0.132 nan 8.250 nan 0.000 0.531 90 L N 2.057 123.305 121.223 0.042 0.000 2.131 90 L HA -0.127 4.213 4.340 0.000 0.000 0.210 90 L C 1.851 178.747 176.870 0.042 0.000 1.092 90 L CA 1.785 56.652 54.840 0.045 0.000 0.759 90 L CB -0.357 41.721 42.059 0.031 0.000 0.903 90 L HN 0.198 nan 8.230 nan 0.000 0.435 91 E N -1.541 118.678 120.200 0.032 0.000 2.251 91 E HA -0.082 4.268 4.350 0.000 0.000 0.194 91 E C 1.982 178.597 176.600 0.026 0.000 0.964 91 E CA 0.060 56.475 56.400 0.026 0.000 0.868 91 E CB -0.011 29.699 29.700 0.017 0.000 0.828 91 E HN 0.407 nan 8.360 nan 0.000 0.481 92 Q N 1.899 121.712 119.800 0.022 0.000 2.036 92 Q HA -0.050 4.290 4.340 0.000 0.000 0.195 92 Q C 0.620 176.625 176.000 0.009 0.000 0.971 92 Q CA 0.676 56.486 55.803 0.011 0.000 0.826 92 Q CB 0.055 28.795 28.738 0.003 0.000 0.896 92 Q HN -0.126 nan 8.270 nan 0.000 0.449 93 K N 1.332 121.740 120.400 0.013 0.000 2.504 93 K HA -0.047 4.273 4.320 0.000 0.000 0.278 93 K C -0.988 175.619 176.600 0.011 0.000 1.025 93 K CA 0.367 56.645 56.287 -0.016 0.000 1.093 93 K CB -0.082 32.436 32.500 0.029 0.000 0.873 93 K HN 0.094 nan 8.250 nan 0.000 0.483 94 I N 4.940 125.460 120.570 -0.084 0.000 2.569 94 I HA 0.305 4.475 4.170 0.000 0.000 0.296 94 I C -1.009 175.020 176.117 -0.146 0.000 1.028 94 I CA -0.711 60.580 61.300 -0.015 0.000 1.082 94 I CB 1.454 39.447 38.000 -0.011 0.000 1.264 94 I HN 0.379 nan 8.210 nan 0.000 0.429 95 Y N 2.333 122.615 120.300 -0.029 0.000 2.377 95 Y HA 0.616 5.166 4.550 0.000 0.000 0.339 95 Y C 0.131 176.008 175.900 -0.038 0.000 1.011 95 Y CA -0.751 57.318 58.100 -0.052 0.000 1.093 95 Y CB 2.171 40.577 38.460 -0.090 0.000 1.201 95 Y HN 0.476 nan 8.280 nan 0.000 0.455 96 T N 4.742 119.340 114.554 0.072 0.000 2.756 96 T HA 0.448 4.798 4.350 0.000 0.000 0.290 96 T C -0.179 174.570 174.700 0.082 0.000 0.985 96 T CA -0.990 61.150 62.100 0.066 0.000 0.955 96 T CB 0.417 69.308 68.868 0.038 0.000 0.930 96 T HN 0.286 nan 8.240 nan 0.000 0.451 97 R N 2.856 123.411 120.500 0.092 0.000 2.272 97 R HA 0.226 4.566 4.340 0.000 0.000 0.323 97 R C -1.316 175.064 176.300 0.134 0.000 1.002 97 R CA -0.672 55.485 56.100 0.094 0.000 0.900 97 R CB 0.887 31.224 30.300 0.060 0.000 1.151 97 R HN 0.685 nan 8.270 nan 0.000 0.507 98 Y N 2.465 122.786 120.300 0.035 0.000 2.383 98 Y HA 0.152 4.702 4.550 0.000 0.000 0.344 98 Y C 0.316 176.250 175.900 0.057 0.000 0.986 98 Y CA -0.483 57.642 58.100 0.041 0.000 1.175 98 Y CB 0.806 39.285 38.460 0.030 0.000 1.152 98 Y HN 0.556 nan 8.280 nan 0.000 0.511 99 S N 2.662 118.047 115.700 -0.526 0.000 2.652 99 S HA 0.388 4.858 4.470 0.000 0.000 0.270 99 S C 1.301 175.438 174.600 -0.772 0.000 1.243 99 S CA -0.342 57.615 58.200 -0.405 0.000 0.999 99 S CB 1.360 64.482 63.200 -0.130 0.000 0.973 99 S HN 0.965 nan 8.310 nan 0.000 0.544 100 G N -0.407 108.226 108.800 -0.279 0.000 2.509 100 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 100 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 100 G C -0.040 174.672 174.900 -0.313 0.000 1.124 100 G CA 0.460 45.385 45.100 -0.291 0.000 0.776 100 G HN 0.647 nan 8.290 nan 0.000 0.547 101 Y N 0.551 120.709 120.300 -0.238 0.000 2.326 101 Y HA 0.413 4.963 4.550 0.000 0.000 0.324 101 Y C -1.810 174.054 175.900 -0.060 0.000 1.291 101 Y CA -2.745 55.290 58.100 -0.110 0.000 1.348 101 Y CB 0.183 38.589 38.460 -0.090 0.000 1.294 101 Y HN -0.130 nan 8.280 nan 0.000 0.525 102 P HA 0.130 nan 4.420 nan 0.000 0.268 102 P C 0.517 177.890 177.300 0.121 0.000 1.204 102 P CA 0.945 64.124 63.100 0.131 0.000 0.768 102 P CB 0.510 32.269 31.700 0.098 0.000 0.842 103 G N 2.588 111.470 108.800 0.137 0.000 2.180 103 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 103 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 103 G C 1.005 175.964 174.900 0.100 0.000 0.989 103 G CA 0.258 45.425 45.100 0.111 0.000 0.692 103 G HN 0.840 nan 8.290 nan 0.000 0.526 104 G N 0.206 109.060 108.800 0.090 0.000 3.234 104 G HA2 0.358 4.318 3.960 0.000 0.000 0.221 104 G HA3 0.358 4.318 3.960 0.000 0.000 0.221 104 G C 1.385 176.323 174.900 0.062 0.000 1.229 104 G CA 0.747 45.846 45.100 -0.001 0.000 0.909 104 G HN 1.140 nan 8.290 nan 0.000 0.510 105 L N -1.328 120.010 121.223 0.191 0.000 2.633 105 L HA 0.259 4.599 4.340 0.000 0.000 0.235 105 L C 1.193 178.142 176.870 0.133 0.000 1.163 105 L CA -0.418 54.568 54.840 0.243 0.000 0.859 105 L CB -1.006 41.164 42.059 0.186 0.000 0.973 105 L HN 0.120 nan 8.230 nan 0.000 0.451 106 K N 2.688 123.136 120.400 0.081 0.000 2.365 106 K HA -0.223 4.097 4.320 0.000 0.000 0.242 106 K C -0.296 176.341 176.600 0.061 0.000 1.078 106 K CA 1.249 57.568 56.287 0.053 0.000 1.143 106 K CB -0.054 32.464 32.500 0.031 0.000 0.735 106 K HN 0.752 nan 8.250 nan 0.000 0.494 107 K N 4.880 125.312 120.400 0.053 0.000 2.324 107 K HA 0.557 4.877 4.320 0.000 0.000 0.253 107 K C -0.582 176.053 176.600 0.057 0.000 0.932 107 K CA -0.950 55.373 56.287 0.059 0.000 0.799 107 K CB 1.547 34.077 32.500 0.051 0.000 1.154 107 K HN 0.324 nan 8.250 nan 0.000 0.425 108 I N 3.298 123.918 120.570 0.084 0.000 2.466 108 I HA 0.330 4.500 4.170 0.000 0.000 0.289 108 I C -2.324 173.876 176.117 0.137 0.000 1.026 108 I CA -2.632 58.712 61.300 0.073 0.000 1.078 108 I CB 2.541 40.557 38.000 0.028 0.000 1.249 108 I HN 0.555 nan 8.210 nan 0.000 0.429 109 P HA 0.116 nan 4.420 nan 0.000 0.274 109 P C 0.792 178.172 177.300 0.132 0.000 1.246 109 P CA -0.387 62.786 63.100 0.122 0.000 0.795 109 P CB 1.635 33.371 31.700 0.061 0.000 1.006 110 L N 0.960 122.291 121.223 0.179 0.000 2.012 110 L HA -0.215 4.125 4.340 0.000 0.000 0.210 110 L C 2.402 179.289 176.870 0.029 0.000 1.073 110 L CA 1.885 56.815 54.840 0.149 0.000 0.748 110 L CB -0.460 41.715 42.059 0.194 0.000 0.891 110 L HN 0.433 nan 8.230 nan 0.000 0.431 111 E N -0.423 119.795 120.200 0.029 0.000 2.114 111 E HA -0.283 4.067 4.350 0.000 0.000 0.199 111 E C 2.158 178.743 176.600 -0.025 0.000 1.008 111 E CA 1.275 57.677 56.400 0.004 0.000 0.810 111 E CB -0.002 29.703 29.700 0.008 0.000 0.739 111 E HN 0.332 nan 8.360 nan 0.000 0.456 112 K N 0.024 120.404 120.400 -0.033 0.000 2.148 112 K HA -0.085 4.235 4.320 0.000 0.000 0.204 112 K C 2.094 178.625 176.600 -0.114 0.000 1.050 112 K CA 0.767 57.016 56.287 -0.063 0.000 0.942 112 K CB -0.069 32.399 32.500 -0.053 0.000 0.724 112 K HN 0.207 nan 8.250 nan 0.000 0.446 113 M N 0.630 120.148 119.600 -0.136 0.000 2.086 113 M HA -0.143 4.337 4.480 0.000 0.000 0.261 113 M C 2.254 178.477 176.300 -0.128 0.000 1.067 113 M CA 1.468 56.657 55.300 -0.186 0.000 1.116 113 M CB -0.784 31.644 32.600 -0.286 0.000 1.348 113 M HN 0.076 nan 8.290 nan 0.000 0.407 114 L N -0.655 120.521 121.223 -0.080 0.000 2.201 114 L HA -0.118 4.222 4.340 0.000 0.000 0.212 114 L C 2.717 179.560 176.870 -0.046 0.000 1.105 114 L CA 0.762 55.577 54.840 -0.042 0.000 0.775 114 L CB -1.040 41.008 42.059 -0.018 0.000 0.913 114 L HN 0.228 nan 8.230 nan 0.000 0.440 115 A N -0.216 122.565 122.820 -0.065 0.000 1.832 115 A HA -0.159 4.161 4.320 0.000 0.000 0.214 115 A C 2.163 179.692 177.584 -0.092 0.000 1.200 115 A CA 2.174 54.173 52.037 -0.064 0.000 0.610 115 A CB -0.823 18.140 19.000 -0.063 0.000 0.842 115 A HN 0.366 nan 8.150 nan 0.000 0.444 116 T N -0.003 114.449 114.554 -0.170 0.000 5.829 116 T HA -0.001 4.349 4.350 0.000 0.000 0.299 116 T C 0.526 175.094 174.700 -0.219 0.000 0.817 116 T CA 0.968 62.901 62.100 -0.279 0.000 1.545 116 T CB -0.578 67.951 68.868 -0.565 0.000 1.214 116 T HN 0.656 nan 8.240 nan 0.000 0.273 117 H N 0.927 119.991 119.070 -0.011 0.000 2.911 117 H HA 0.396 4.952 4.556 0.000 0.000 0.273 117 H C -1.988 173.331 175.328 -0.014 0.000 1.157 117 H CA -2.422 53.624 56.048 -0.003 0.000 1.402 117 H CB 0.467 30.234 29.762 0.008 0.000 1.463 117 H HN 0.319 nan 8.280 nan 0.000 0.475 118 P HA -0.171 nan 4.420 nan 0.000 0.222 118 P C 1.102 178.434 177.300 0.054 0.000 1.153 118 P CA 0.854 63.976 63.100 0.037 0.000 0.798 118 P CB 0.531 32.248 31.700 0.028 0.000 0.796 119 E N 0.976 121.216 120.200 0.068 0.000 2.209 119 E HA -0.221 4.129 4.350 0.000 0.000 0.196 119 E C 1.938 178.568 176.600 0.049 0.000 0.993 119 E CA 1.012 57.432 56.400 0.034 0.000 0.819 119 E CB -0.868 28.831 29.700 -0.002 0.000 0.745 119 E HN 0.089 nan 8.360 nan 0.000 0.477 120 R N 1.159 121.720 120.500 0.102 0.000 2.096 120 R HA -0.148 4.192 4.340 0.000 0.000 0.240 120 R C 2.732 179.134 176.300 0.171 0.000 1.139 120 R CA 1.832 58.033 56.100 0.168 0.000 0.952 120 R CB -1.146 29.300 30.300 0.243 0.000 0.854 120 R HN 0.351 nan 8.270 nan 0.000 0.436 121 V N -1.186 118.769 119.914 0.070 0.000 2.392 121 V HA -0.197 3.923 4.120 0.000 0.000 0.249 121 V C 2.027 178.205 176.094 0.139 0.000 1.059 121 V CA 1.865 64.204 62.300 0.065 0.000 1.051 121 V CB -0.735 31.102 31.823 0.023 0.000 0.658 121 V HN 0.258 nan 8.190 nan 0.000 0.455 122 L N 0.379 121.657 121.223 0.092 0.000 2.131 122 L HA 0.002 4.342 4.340 0.000 0.000 0.206 122 L C 2.683 179.600 176.870 0.079 0.000 1.087 122 L CA 2.141 57.024 54.840 0.071 0.000 0.767 122 L CB -0.716 41.357 42.059 0.025 0.000 0.917 122 L HN 0.503 nan 8.230 nan 0.000 0.441 123 E N -0.836 119.411 120.200 0.077 0.000 2.038 123 E HA -0.250 4.100 4.350 0.000 0.000 0.195 123 E C 1.838 178.543 176.600 0.175 0.000 1.000 123 E CA 1.166 57.628 56.400 0.103 0.000 0.803 123 E CB -0.244 29.518 29.700 0.103 0.000 0.750 123 E HN 0.546 nan 8.360 nan 0.000 0.448 124 H N -0.521 118.661 119.070 0.186 0.000 2.567 124 H HA 0.054 4.610 4.556 0.000 0.000 0.276 124 H C 1.589 177.018 175.328 0.168 0.000 1.016 124 H CA 0.948 57.103 56.048 0.179 0.000 1.186 124 H CB 0.241 30.131 29.762 0.213 0.000 1.351 124 H HN 0.202 nan 8.280 nan 0.000 0.605 125 A N -0.040 122.921 122.820 0.235 0.000 1.920 125 A HA 0.035 4.355 4.320 0.000 0.000 0.209 125 A C 2.622 180.276 177.584 0.117 0.000 1.229 125 A CA 0.322 52.455 52.037 0.160 0.000 0.671 125 A CB -0.344 18.736 19.000 0.132 0.000 0.886 125 A HN 0.153 nan 8.150 nan 0.000 0.461 126 V N 0.767 120.747 119.914 0.112 0.000 2.307 126 V HA -0.257 3.863 4.120 0.000 0.000 0.245 126 V C 2.518 178.703 176.094 0.152 0.000 1.045 126 V CA 2.387 64.739 62.300 0.087 0.000 1.024 126 V CB -0.656 31.178 31.823 0.019 0.000 0.651 126 V HN 0.656 nan 8.190 nan 0.000 0.449 127 K N 0.283 120.845 120.400 0.269 0.000 2.074 127 K HA -0.209 4.111 4.320 0.000 0.000 0.209 127 K C 2.095 178.748 176.600 0.089 0.000 1.048 127 K CA 1.839 58.264 56.287 0.231 0.000 0.926 127 K CB -0.661 31.831 32.500 -0.013 0.000 0.713 127 K HN 0.520 nan 8.250 nan 0.000 0.444 128 G N 0.419 109.272 108.800 0.088 0.000 2.448 128 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 128 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 128 G C 1.292 176.219 174.900 0.046 0.000 1.127 128 G CA 0.730 45.867 45.100 0.062 0.000 0.766 128 G HN 0.282 nan 8.290 nan 0.000 0.552 129 M N -0.160 119.472 119.600 0.052 0.000 2.441 129 M HA 0.345 4.825 4.480 0.000 0.000 0.244 129 M C 0.269 176.587 176.300 0.029 0.000 1.122 129 M CA -0.109 55.210 55.300 0.032 0.000 1.041 129 M CB 0.333 32.947 32.600 0.023 0.000 1.438 129 M HN -0.019 nan 8.290 nan 0.000 0.484 130 L N 1.821 123.072 121.223 0.047 0.000 2.436 130 L HA 0.222 4.562 4.340 0.000 0.000 0.265 130 L C -1.664 175.228 176.870 0.037 0.000 1.168 130 L CA -1.879 52.989 54.840 0.047 0.000 0.815 130 L CB -0.154 41.954 42.059 0.082 0.000 1.109 130 L HN -0.035 nan 8.230 nan 0.000 0.462 131 P HA 0.017 nan 4.420 nan 0.000 0.271 131 P C -0.439 176.876 177.300 0.024 0.000 1.233 131 P CA -0.298 62.824 63.100 0.035 0.000 0.789 131 P CB 0.478 32.210 31.700 0.052 0.000 0.951 132 K N 0.303 120.713 120.400 0.016 0.000 2.228 132 K HA 0.082 4.402 4.320 0.000 0.000 0.202 132 K C 1.412 178.012 176.600 0.001 0.000 1.051 132 K CA 0.319 56.608 56.287 0.004 0.000 0.960 132 K CB -0.817 31.685 32.500 0.003 0.000 0.743 132 K HN 0.483 nan 8.250 nan 0.000 0.458 133 G N 2.424 111.229 108.800 0.008 0.000 2.647 133 G HA2 0.044 4.004 3.960 0.000 0.000 0.271 133 G HA3 0.044 4.004 3.960 0.000 0.000 0.271 133 G C -1.728 173.172 174.900 0.001 0.000 1.300 133 G CA -0.902 44.200 45.100 0.004 0.000 0.997 133 G HN -0.045 nan 8.290 nan 0.000 0.533 134 P HA -0.072 nan 4.420 nan 0.000 0.216 134 P C 2.115 179.415 177.300 0.001 0.000 1.153 134 P CA 1.085 64.183 63.100 -0.003 0.000 0.848 134 P CB -0.022 31.674 31.700 -0.005 0.000 0.787 135 L N -2.972 118.253 121.223 0.003 0.000 2.313 135 L HA 0.196 4.536 4.340 0.000 0.000 0.214 135 L C 2.123 179.004 176.870 0.017 0.000 1.119 135 L CA 1.685 56.528 54.840 0.005 0.000 0.809 135 L CB -1.560 40.499 42.059 -0.001 0.000 0.933 135 L HN -0.100 nan 8.230 nan 0.000 0.449 136 G N 0.824 109.639 108.800 0.025 0.000 2.422 136 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 136 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 136 G C 1.642 176.570 174.900 0.046 0.000 1.146 136 G CA 0.804 45.926 45.100 0.037 0.000 0.769 136 G HN 0.449 nan 8.290 nan 0.000 0.547 137 R N -0.388 120.128 120.500 0.026 0.000 2.090 137 R HA 0.140 4.480 4.340 0.000 0.000 0.228 137 R C 2.558 178.896 176.300 0.063 0.000 1.110 137 R CA 0.723 56.843 56.100 0.033 0.000 0.973 137 R CB -0.290 30.005 30.300 -0.009 0.000 0.869 137 R HN 0.197 nan 8.270 nan 0.000 0.440 138 R N 1.103 121.619 120.500 0.027 0.000 2.152 138 R HA -0.061 4.279 4.340 0.000 0.000 0.232 138 R C 1.881 178.165 176.300 -0.028 0.000 1.117 138 R CA 1.034 57.138 56.100 0.006 0.000 0.981 138 R CB -0.076 30.220 30.300 -0.006 0.000 0.870 138 R HN 0.238 nan 8.270 nan 0.000 0.451 139 L N -0.808 120.409 121.223 -0.012 0.000 2.131 139 L HA -0.097 4.243 4.340 0.000 0.000 0.206 139 L C 2.075 178.911 176.870 -0.057 0.000 1.087 139 L CA 0.650 55.452 54.840 -0.063 0.000 0.767 139 L CB -0.379 41.669 42.059 -0.019 0.000 0.917 139 L HN 0.159 nan 8.230 nan 0.000 0.441 140 F N 1.253 121.140 119.950 -0.104 0.000 2.307 140 F HA -0.207 4.320 4.527 0.000 0.000 0.301 140 F C 2.250 177.984 175.800 -0.110 0.000 1.076 140 F CA 1.398 59.337 58.000 -0.101 0.000 1.383 140 F CB -0.080 38.871 39.000 -0.083 0.000 1.055 140 F HN -0.073 nan 8.300 nan 0.000 0.526 141 K N -0.309 120.085 120.400 -0.010 0.000 2.103 141 K HA -0.073 4.247 4.320 0.000 0.000 0.204 141 K C 1.996 178.475 176.600 -0.203 0.000 1.052 141 K CA 0.722 56.972 56.287 -0.062 0.000 0.945 141 K CB -0.160 32.342 32.500 0.004 0.000 0.722 141 K HN 0.073 nan 8.250 nan 0.000 0.443 142 R N 1.039 121.309 120.500 -0.383 0.000 2.200 142 R HA -0.058 4.282 4.340 0.000 0.000 0.234 142 R C 0.998 177.052 176.300 -0.409 0.000 1.127 142 R CA 0.509 56.178 56.100 -0.717 0.000 0.989 142 R CB -0.747 29.019 30.300 -0.890 0.000 0.869 142 R HN 0.203 nan 8.270 nan 0.000 0.459 143 L N 2.147 123.156 121.223 -0.357 0.000 2.278 143 L HA 0.262 4.602 4.340 0.000 0.000 0.287 143 L C -0.771 175.929 176.870 -0.284 0.000 1.072 143 L CA -0.130 54.512 54.840 -0.330 0.000 0.819 143 L CB 0.825 42.599 42.059 -0.474 0.000 1.176 143 L HN -0.178 nan 8.230 nan 0.000 0.435 144 K N 3.521 123.834 120.400 -0.145 0.000 2.270 144 K HA 0.704 5.024 4.320 0.000 0.000 0.255 144 K C -1.200 175.214 176.600 -0.310 0.000 0.936 144 K CA -0.427 55.757 56.287 -0.171 0.000 0.809 144 K CB 2.255 34.833 32.500 0.129 0.000 1.131 144 K HN 0.414 nan 8.250 nan 0.000 0.427 145 V N 4.299 123.809 119.914 -0.674 0.000 2.808 145 V HA 0.572 4.692 4.120 0.000 0.000 0.308 145 V C -1.492 174.110 176.094 -0.820 0.000 1.099 145 V CA -0.796 61.180 62.300 -0.539 0.000 0.920 145 V CB 1.364 33.022 31.823 -0.275 0.000 1.014 145 V HN 0.692 nan 8.190 nan 0.000 0.425 146 Y N 1.412 121.724 120.300 0.020 0.000 2.689 146 Y HA 0.861 5.411 4.550 0.000 0.000 0.333 146 Y C 0.004 175.919 175.900 0.025 0.000 1.190 146 Y CA -1.108 57.007 58.100 0.026 0.000 1.063 146 Y CB 2.047 40.524 38.460 0.028 0.000 1.294 146 Y HN 0.687 nan 8.280 nan 0.000 0.466 147 A N -0.045 122.895 122.820 0.199 0.000 2.375 147 A HA 0.768 5.088 4.320 0.000 0.000 0.291 147 A C 0.090 177.731 177.584 0.095 0.000 1.160 147 A CA 0.260 52.368 52.037 0.119 0.000 0.747 147 A CB 0.525 19.574 19.000 0.081 0.000 1.170 147 A HN 1.186 nan 8.150 nan 0.000 0.458 148 G N 2.441 111.285 108.800 0.073 0.000 3.962 148 G HA2 0.352 4.312 3.960 0.000 0.000 0.147 148 G HA3 0.352 4.312 3.960 0.000 0.000 0.147 148 G C -1.117 173.802 174.900 0.031 0.000 1.294 148 G CA 0.699 45.824 45.100 0.042 0.000 1.011 148 G HN 0.584 nan 8.290 nan 0.000 0.432 149 P HA 0.262 nan 4.420 nan 0.000 0.224 149 P C -0.866 176.415 177.300 -0.033 0.000 1.190 149 P CA 0.969 64.088 63.100 0.031 0.000 0.644 149 P CB -0.070 31.657 31.700 0.045 0.000 0.895 150 D N -0.843 119.506 120.400 -0.085 0.000 3.585 150 D HA -0.096 4.544 4.640 0.000 0.000 0.251 150 D C 0.393 176.414 176.300 -0.464 0.000 1.065 150 D CA 0.485 54.332 54.000 -0.254 0.000 1.048 150 D CB -1.883 38.837 40.800 -0.134 0.000 0.952 150 D HN 0.554 nan 8.370 nan 0.000 0.421 151 H N -1.100 117.644 119.070 -0.544 0.000 2.581 151 H HA 0.528 5.084 4.556 0.000 0.000 0.369 151 H C -2.413 172.504 175.328 -0.685 0.000 1.351 151 H CA -1.695 53.927 56.048 -0.710 0.000 1.434 151 H CB -0.044 29.478 29.762 -0.401 0.000 1.558 151 H HN -0.038 nan 8.280 nan 0.000 0.608 152 P HA 0.009 nan 4.420 nan 0.000 0.263 152 P C -0.334 176.845 177.300 -0.202 0.000 1.247 152 P CA 0.142 63.079 63.100 -0.271 0.000 0.876 152 P CB -0.453 31.197 31.700 -0.084 0.000 0.928 153 H N 3.157 122.024 119.070 -0.339 0.000 3.596 153 H HA -0.065 4.491 4.556 0.000 0.000 0.231 153 H C 1.128 176.405 175.328 -0.085 0.000 1.234 153 H CA 0.623 56.509 56.048 -0.271 0.000 1.498 153 H CB 0.242 29.842 29.762 -0.270 0.000 1.668 153 H HN 0.586 nan 8.280 nan 0.000 0.555 154 Q N 2.226 122.046 119.800 0.034 0.000 1.962 154 Q HA 0.136 4.476 4.340 0.000 0.000 0.204 154 Q C 0.679 176.601 176.000 -0.130 0.000 0.979 154 Q CA 1.107 56.832 55.803 -0.129 0.000 0.847 154 Q CB 0.492 29.012 28.738 -0.363 0.000 0.906 154 Q HN 0.586 nan 8.270 nan 0.000 0.458 155 A N -0.566 122.129 122.820 -0.209 0.000 1.634 155 A HA 0.212 4.532 4.320 0.000 0.000 0.133 155 A C -0.180 177.311 177.584 -0.154 0.000 1.478 155 A CA -0.448 51.488 52.037 -0.169 0.000 2.214 155 A CB 0.035 18.908 19.000 -0.212 0.000 2.224 155 A HN 0.402 nan 8.150 nan 0.000 1.292 156 Q N -0.009 119.640 119.800 -0.251 0.000 2.584 156 Q HA 0.302 4.642 4.340 0.000 0.000 0.235 156 Q C 0.036 175.970 176.000 -0.110 0.000 1.079 156 Q CA 0.626 56.357 55.803 -0.120 0.000 0.977 156 Q CB 0.618 29.345 28.738 -0.019 0.000 1.293 156 Q HN 0.609 nan 8.270 nan 0.000 0.553 157 R N 0.160 120.649 120.500 -0.019 0.000 2.558 157 R HA 0.078 4.418 4.340 0.000 0.000 0.098 157 R C -2.485 173.821 176.300 0.011 0.000 0.519 157 R CA -0.522 55.551 56.100 -0.045 0.000 0.752 157 R CB 0.196 30.468 30.300 -0.046 0.000 0.983 157 R HN 0.353 nan 8.270 nan 0.000 0.583 158 P HA -0.054 nan 4.420 nan 0.000 0.254 158 P C -0.152 177.165 177.300 0.028 0.000 1.186 158 P CA 0.606 63.730 63.100 0.040 0.000 0.868 158 P CB 0.371 32.105 31.700 0.057 0.000 0.856 159 E N 3.292 123.504 120.200 0.021 0.000 2.447 159 E HA 0.058 4.408 4.350 0.000 0.000 0.259 159 E C 0.113 176.719 176.600 0.010 0.000 1.196 159 E CA 0.213 56.623 56.400 0.016 0.000 0.995 159 E CB 0.422 30.134 29.700 0.020 0.000 0.974 159 E HN 0.136 nan 8.360 nan 0.000 0.465 160 K N 0.440 120.843 120.400 0.004 0.000 2.617 160 K HA 0.406 4.726 4.320 0.000 0.000 0.293 160 K C -1.239 175.357 176.600 -0.006 0.000 1.034 160 K CA -0.563 55.720 56.287 -0.006 0.000 0.884 160 K CB 0.824 33.311 32.500 -0.021 0.000 1.541 160 K HN 0.558 nan 8.250 nan 0.000 0.409 161 L N 0.000 121.216 121.223 -0.012 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 161 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502