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 3pyr_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 0.000 176.615 176.600 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 1.561 116.129 114.554 0.024 0.000 2.854 26 T HA -0.133 4.217 4.350 0.000 0.000 0.336 26 T C -0.006 174.735 174.700 0.068 0.000 1.095 26 T CA 0.329 62.459 62.100 0.049 0.000 1.118 26 T CB -0.014 68.873 68.868 0.031 0.000 1.025 26 T HN 0.353 nan 8.240 nan 0.000 0.549 27 Y N 2.065 122.356 120.300 -0.016 0.000 2.610 27 Y HA 0.282 4.832 4.550 0.000 0.000 0.332 27 Y C -0.324 175.558 175.900 -0.030 0.000 1.201 27 Y CA -0.535 57.554 58.100 -0.018 0.000 1.465 27 Y CB 0.263 38.716 38.460 -0.012 0.000 1.283 27 Y HN 0.280 nan 8.280 nan 0.000 0.563 28 V N 9.605 129.048 119.914 -0.785 0.000 2.293 28 V HA 0.292 4.412 4.120 0.000 0.000 0.275 28 V C -1.967 173.492 176.094 -1.060 0.000 1.021 28 V CA -1.743 60.141 62.300 -0.693 0.000 0.815 28 V CB 0.609 32.230 31.823 -0.337 0.000 1.025 28 V HN 0.735 nan 8.190 nan 0.000 0.448 29 P HA 0.393 nan 4.420 nan 0.000 0.274 29 P C -0.306 176.853 177.300 -0.235 0.000 1.260 29 P CA -0.323 62.465 63.100 -0.521 0.000 0.793 29 P CB 0.930 32.524 31.700 -0.176 0.000 1.048 30 K N -0.500 119.863 120.400 -0.061 0.000 2.318 30 K HA 0.277 4.597 4.320 0.000 0.000 0.265 30 K C -0.523 176.079 176.600 0.003 0.000 1.055 30 K CA -0.913 55.354 56.287 -0.033 0.000 0.896 30 K CB 0.905 33.401 32.500 -0.007 0.000 1.479 30 K HN 0.306 nan 8.250 nan 0.000 0.449 31 Q N 1.247 121.051 119.800 0.006 0.000 2.310 31 Q HA 0.072 4.412 4.340 0.000 0.000 0.315 31 Q C -0.490 175.533 176.000 0.037 0.000 1.081 31 Q CA 0.530 56.344 55.803 0.019 0.000 0.981 31 Q CB 0.373 29.123 28.738 0.020 0.000 1.184 31 Q HN 0.243 nan 8.270 nan 0.000 0.389 32 V N 1.926 121.867 119.914 0.045 0.000 2.709 32 V HA 0.154 4.274 4.120 0.000 0.000 0.308 32 V C -0.192 175.942 176.094 0.068 0.000 1.062 32 V CA -0.979 61.355 62.300 0.058 0.000 0.901 32 V CB 2.271 34.132 31.823 0.062 0.000 1.003 32 V HN 0.671 nan 8.190 nan 0.000 0.425 33 E N 5.162 125.405 120.200 0.072 0.000 2.376 33 E HA 0.292 4.642 4.350 0.000 0.000 0.266 33 E C -2.445 174.215 176.600 0.100 0.000 1.009 33 E CA -1.386 55.065 56.400 0.084 0.000 0.902 33 E CB 0.805 30.555 29.700 0.082 0.000 0.972 33 E HN 0.401 nan 8.360 nan 0.000 0.439 34 P HA -0.002 nan 4.420 nan 0.000 0.261 34 P C -0.970 176.379 177.300 0.082 0.000 1.203 34 P CA 0.283 63.440 63.100 0.095 0.000 0.767 34 P CB 0.301 31.992 31.700 -0.016 0.000 0.785 35 R N 4.225 124.785 120.500 0.100 0.000 2.210 35 R HA 0.173 4.513 4.340 0.000 0.000 0.338 35 R C -0.624 175.752 176.300 0.126 0.000 1.062 35 R CA -0.469 55.718 56.100 0.146 0.000 0.902 35 R CB 0.132 30.518 30.300 0.144 0.000 1.050 35 R HN 0.377 nan 8.270 nan 0.000 0.461 36 W N 3.514 124.863 121.300 0.081 0.000 2.183 36 W HA 0.376 5.036 4.660 0.000 0.000 0.348 36 W C -0.200 176.342 176.519 0.038 0.000 1.257 36 W CA -0.099 57.292 57.345 0.077 0.000 1.324 36 W CB 0.818 30.273 29.460 -0.007 0.000 1.144 36 W HN 0.133 nan 8.180 nan 0.000 0.622 37 V N 2.898 122.977 119.914 0.276 0.000 3.012 37 V HA 0.368 4.488 4.120 0.000 0.000 0.307 37 V C -1.204 174.943 176.094 0.088 0.000 1.166 37 V CA -1.226 61.150 62.300 0.126 0.000 0.974 37 V CB 2.064 33.916 31.823 0.048 0.000 1.040 37 V HN 0.320 nan 8.190 nan 0.000 0.428 38 L N 4.737 125.979 121.223 0.032 0.000 2.313 38 L HA 0.676 5.016 4.340 0.000 0.000 0.283 38 L C -0.927 175.950 176.870 0.013 0.000 1.013 38 L CA -0.145 54.696 54.840 0.001 0.000 0.816 38 L CB 1.225 43.267 42.059 -0.028 0.000 1.236 38 L HN 0.609 nan 8.230 nan 0.000 0.419 39 I N 3.475 124.057 120.570 0.020 0.000 2.509 39 I HA 0.274 4.444 4.170 0.000 0.000 0.293 39 I C -0.278 175.856 176.117 0.028 0.000 1.020 39 I CA -0.752 60.557 61.300 0.015 0.000 1.088 39 I CB 2.353 40.354 38.000 0.002 0.000 1.267 39 I HN 0.498 nan 8.210 nan 0.000 0.430 40 D N 3.344 123.758 120.400 0.023 0.000 2.433 40 D HA 0.595 5.235 4.640 0.000 0.000 0.255 40 D C 0.288 176.603 176.300 0.025 0.000 1.226 40 D CA 0.059 54.076 54.000 0.028 0.000 1.015 40 D CB 1.644 42.459 40.800 0.023 0.000 1.091 40 D HN 0.642 nan 8.370 nan 0.000 0.527 41 A N 0.083 122.920 122.820 0.027 0.000 2.680 41 A HA 0.112 4.432 4.320 0.000 0.000 0.183 41 A C -0.046 177.552 177.584 0.024 0.000 1.506 41 A CA 0.099 52.151 52.037 0.025 0.000 1.119 41 A CB -0.703 18.315 19.000 0.030 0.000 1.424 41 A HN 0.590 nan 8.150 nan 0.000 0.540 42 E N 0.086 120.301 120.200 0.024 0.000 2.465 42 E HA 0.356 4.706 4.350 0.000 0.000 0.260 42 E C 1.092 177.703 176.600 0.018 0.000 0.980 42 E CA 0.479 56.892 56.400 0.022 0.000 0.927 42 E CB 0.130 29.843 29.700 0.021 0.000 0.934 42 E HN 1.261 nan 8.360 nan 0.000 0.459 43 G N 3.184 111.995 108.800 0.018 0.000 2.270 43 G HA2 -0.345 3.615 3.960 0.000 0.000 0.268 43 G HA3 -0.345 3.615 3.960 0.000 0.000 0.268 43 G C 0.043 174.951 174.900 0.014 0.000 0.982 43 G CA 0.642 45.751 45.100 0.015 0.000 0.628 43 G HN 0.536 nan 8.290 nan 0.000 0.544 44 K N 2.041 122.450 120.400 0.015 0.000 2.416 44 K HA 0.291 4.611 4.320 0.000 0.000 0.283 44 K C 0.634 177.243 176.600 0.016 0.000 1.037 44 K CA 0.225 56.520 56.287 0.013 0.000 0.995 44 K CB 0.324 32.831 32.500 0.012 0.000 0.938 44 K HN 0.251 nan 8.250 nan 0.000 0.475 45 T N 4.157 118.719 114.554 0.014 0.000 2.867 45 T HA -0.034 4.316 4.350 0.000 0.000 0.297 45 T C 1.787 176.499 174.700 0.020 0.000 0.989 45 T CA -0.441 61.669 62.100 0.017 0.000 1.159 45 T CB 0.522 69.398 68.868 0.013 0.000 0.928 45 T HN 0.464 nan 8.240 nan 0.000 0.538 46 L N 4.735 125.975 121.223 0.029 0.000 1.976 46 L HA -0.147 4.193 4.340 0.000 0.000 0.223 46 L C 2.421 179.311 176.870 0.033 0.000 1.081 46 L CA 2.732 57.595 54.840 0.038 0.000 0.784 46 L CB -1.256 40.837 42.059 0.056 0.000 0.896 46 L HN 0.800 nan 8.230 nan 0.000 0.438 47 G N -1.308 107.509 108.800 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 1.535 176.442 174.900 0.011 0.000 1.188 47 G CA 0.614 45.727 45.100 0.023 0.000 0.783 47 G HN 0.376 nan 8.290 nan 0.000 0.537 48 R N -0.032 120.472 120.500 0.008 0.000 2.154 48 R HA -0.094 4.246 4.340 0.000 0.000 0.248 48 R C 2.393 178.690 176.300 -0.004 0.000 1.155 48 R CA 1.109 57.210 56.100 0.000 0.000 0.979 48 R CB -1.074 29.227 30.300 0.001 0.000 0.869 48 R HN 0.452 nan 8.270 nan 0.000 0.452 49 L N 0.805 122.028 121.223 0.001 0.000 2.044 49 L HA 0.035 4.375 4.340 0.000 0.000 0.205 49 L C 2.325 179.189 176.870 -0.009 0.000 1.075 49 L CA 1.962 56.800 54.840 -0.004 0.000 0.747 49 L CB -0.929 41.132 42.059 0.003 0.000 0.903 49 L HN 0.127 nan 8.230 nan 0.000 0.435 50 A N -1.319 121.502 122.820 0.001 0.000 1.940 50 A HA -0.224 4.096 4.320 0.000 0.000 0.219 50 A C 2.249 179.827 177.584 -0.010 0.000 1.176 50 A CA 2.357 54.394 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 0.539 nan 8.150 nan 0.000 0.446 51 T N -0.190 114.358 114.554 -0.011 0.000 2.580 51 T HA -0.166 4.184 4.350 0.000 0.000 0.265 51 T C 2.101 176.780 174.700 -0.036 0.000 1.063 51 T CA 1.651 63.739 62.100 -0.020 0.000 1.170 51 T CB -0.201 68.656 68.868 -0.019 0.000 0.863 51 T HN 0.319 nan 8.240 nan 0.000 0.418 52 K N 0.764 121.141 120.400 -0.038 0.000 2.063 52 K HA -0.013 4.307 4.320 0.000 0.000 0.208 52 K C 2.283 178.842 176.600 -0.067 0.000 1.048 52 K CA 1.183 57.437 56.287 -0.055 0.000 0.928 52 K CB -0.763 31.706 32.500 -0.051 0.000 0.713 52 K HN 0.426 nan 8.250 nan 0.000 0.442 53 I N 0.662 121.198 120.570 -0.057 0.000 2.151 53 I HA -0.324 3.846 4.170 0.000 0.000 0.243 53 I C 2.429 178.503 176.117 -0.072 0.000 1.080 53 I CA 1.394 62.654 61.300 -0.067 0.000 1.339 53 I CB -0.490 37.475 38.000 -0.058 0.000 1.039 53 I HN 0.089 nan 8.210 nan 0.000 0.409 54 A N 0.458 123.245 122.820 -0.055 0.000 1.883 54 A HA -0.219 4.101 4.320 0.000 0.000 0.217 54 A C 2.382 179.926 177.584 -0.066 0.000 1.186 54 A CA 2.585 54.592 52.037 -0.050 0.000 0.624 54 A CB -1.175 17.808 19.000 -0.030 0.000 0.822 54 A HN 0.396 nan 8.150 nan 0.000 0.444 55 T N -0.001 114.509 114.554 -0.074 0.000 2.833 55 T HA -0.072 4.278 4.350 0.000 0.000 0.269 55 T C 1.543 176.205 174.700 -0.063 0.000 1.054 55 T CA 1.434 63.479 62.100 -0.093 0.000 1.135 55 T CB -0.229 68.587 68.868 -0.087 0.000 0.869 55 T HN 0.203 nan 8.240 nan 0.000 0.466 56 L N 0.462 121.639 121.223 -0.077 0.000 2.341 56 L HA 0.173 4.513 4.340 0.000 0.000 0.214 56 L C 2.051 178.906 176.870 -0.027 0.000 1.115 56 L CA 0.667 55.453 54.840 -0.089 0.000 0.820 56 L CB -0.809 41.117 42.059 -0.222 0.000 0.944 56 L HN 0.198 nan 8.230 nan 0.000 0.452 57 L N 0.149 121.334 121.223 -0.064 0.000 2.017 57 L HA -0.085 4.255 4.340 0.000 0.000 0.208 57 L C 1.349 178.188 176.870 -0.052 0.000 1.073 57 L CA 1.280 56.066 54.840 -0.089 0.000 0.745 57 L CB -0.664 41.336 42.059 -0.097 0.000 0.894 57 L HN 0.349 nan 8.230 nan 0.000 0.432 58 R N -1.240 119.244 120.500 -0.026 0.000 2.459 58 R HA 0.399 4.739 4.340 0.000 0.000 0.281 58 R C 0.946 177.256 176.300 0.016 0.000 1.050 58 R CA 0.136 56.258 56.100 0.037 0.000 1.055 58 R CB -0.181 30.114 30.300 -0.009 0.000 1.045 58 R HN 0.131 nan 8.270 nan 0.000 0.495 59 G N 1.242 110.167 108.800 0.208 0.000 3.302 59 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 59 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 59 G C 0.746 175.541 174.900 -0.176 0.000 1.297 59 G CA -0.157 45.012 45.100 0.115 0.000 1.213 59 G HN 0.722 nan 8.290 nan 0.000 0.508 60 K N 0.563 120.612 120.400 -0.586 0.000 2.504 60 K HA -0.079 4.241 4.320 0.000 0.000 0.195 60 K C 2.029 178.391 176.600 -0.396 0.000 1.036 60 K CA 0.840 56.565 56.287 -0.936 0.000 0.984 60 K CB -0.034 31.899 32.500 -0.946 0.000 0.788 60 K HN 0.695 nan 8.250 nan 0.000 0.488 61 H N -1.575 117.367 119.070 -0.214 0.000 2.451 61 H HA 0.084 4.640 4.556 0.000 0.000 0.294 61 H C 0.428 175.730 175.328 -0.044 0.000 1.028 61 H CA -0.145 55.834 56.048 -0.115 0.000 1.349 61 H CB -0.169 29.545 29.762 -0.081 0.000 1.444 61 H HN -0.070 nan 8.280 nan 0.000 0.538 62 R N 2.871 122.959 120.500 -0.687 0.000 2.442 62 R HA 0.072 4.412 4.340 0.000 0.000 0.291 62 R C -1.561 174.695 176.300 -0.074 0.000 1.069 62 R CA -1.499 54.407 56.100 -0.323 0.000 1.022 62 R CB 0.724 30.814 30.300 -0.349 0.000 0.976 62 R HN 0.166 nan 8.270 nan 0.000 0.443 63 P HA -0.039 nan 4.420 nan 0.000 0.234 63 P C -0.655 176.703 177.300 0.098 0.000 1.167 63 P CA 0.809 63.936 63.100 0.046 0.000 0.763 63 P CB 0.247 31.958 31.700 0.019 0.000 0.835 64 D N -0.782 119.678 120.400 0.101 0.000 2.538 64 D HA 0.000 4.640 4.640 0.000 0.000 0.234 64 D C 0.193 176.610 176.300 0.195 0.000 1.191 64 D CA -0.247 53.847 54.000 0.157 0.000 0.828 64 D CB -0.810 40.076 40.800 0.144 0.000 0.981 64 D HN 0.318 nan 8.370 nan 0.000 0.490 65 W N 1.445 122.744 121.300 -0.000 0.000 2.181 65 W HA 0.216 4.876 4.660 0.000 0.000 0.335 65 W C -0.929 175.588 176.519 -0.002 0.000 1.310 65 W CA 0.211 57.544 57.345 -0.020 0.000 1.226 65 W CB 0.775 30.216 29.460 -0.031 0.000 1.155 65 W HN -0.148 nan 8.180 nan 0.000 0.565 66 T N 6.795 120.675 114.554 -1.123 0.000 3.335 66 T HA 0.130 4.480 4.350 0.000 0.000 0.321 66 T C -2.018 171.804 174.700 -1.463 0.000 0.960 66 T CA -0.807 60.651 62.100 -1.070 0.000 1.034 66 T CB 1.970 70.541 68.868 -0.494 0.000 1.040 66 T HN 0.178 nan 8.240 nan 0.000 0.454 67 P HA -0.111 nan 4.420 nan 0.000 0.217 67 P C 1.598 178.670 177.300 -0.380 0.000 1.150 67 P CA 0.875 63.578 63.100 -0.662 0.000 0.832 67 P CB 0.236 31.807 31.700 -0.215 0.000 0.787 68 N N -0.125 118.378 118.700 -0.329 0.000 2.043 68 N HA -0.152 4.588 4.740 0.000 0.000 0.193 68 N C 1.673 177.072 175.510 -0.185 0.000 1.037 68 N CA 1.720 54.647 53.050 -0.205 0.000 0.851 68 N CB -1.208 37.171 38.487 -0.180 0.000 1.027 68 N HN -0.040 nan 8.380 nan 0.000 0.422 69 V N -0.399 119.377 119.914 -0.230 0.000 2.488 69 V HA 0.299 4.419 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 1.223 63.427 62.300 -0.160 0.000 1.053 69 V CB -1.505 30.225 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 -0.087 4.234 4.320 0.000 0.000 0.210 70 A C -0.147 177.428 177.584 -0.015 0.000 1.250 70 A CA 1.090 53.099 52.037 -0.047 0.000 0.617 70 A CB -1.741 17.246 19.000 -0.021 0.000 1.224 70 A HN 1.571 nan 8.150 nan 0.000 0.190 71 M N 1.313 120.939 119.600 0.044 0.000 4.145 71 M HA 0.524 5.004 4.480 0.000 0.000 0.493 71 M C 0.333 176.675 176.300 0.071 0.000 1.957 71 M CA -0.259 55.066 55.300 0.041 0.000 0.584 71 M CB -0.111 32.511 32.600 0.037 0.000 1.446 71 M HN 1.669 nan 8.290 nan 0.000 0.557 72 G N 0.084 108.911 108.800 0.045 0.000 2.503 72 G HA2 0.469 4.429 3.960 0.000 0.000 0.257 72 G HA3 0.469 4.429 3.960 0.000 0.000 0.257 72 G C -0.651 174.210 174.900 -0.064 0.000 1.214 72 G CA -0.431 44.686 45.100 0.029 0.000 0.839 72 G HN 0.432 nan 8.290 nan 0.000 0.559 73 D N 0.126 120.538 120.400 0.019 0.000 2.414 73 D HA 0.062 4.702 4.640 0.000 0.000 0.242 73 D C -0.004 176.189 176.300 -0.178 0.000 1.129 73 D CA 0.345 54.340 54.000 -0.009 0.000 0.885 73 D CB 0.597 41.442 40.800 0.074 0.000 1.198 73 D HN 0.126 nan 8.370 nan 0.000 0.437 74 F N 1.323 121.012 119.950 -0.435 0.000 2.512 74 F HA 0.069 4.596 4.527 0.000 0.000 0.350 74 F C 0.539 176.186 175.800 -0.255 0.000 1.212 74 F CA -0.259 57.388 58.000 -0.590 0.000 1.099 74 F CB -0.007 38.020 39.000 -1.621 0.000 1.238 74 F HN -0.071 nan 8.300 nan 0.000 0.600 75 V N 5.116 124.985 119.914 -0.076 0.000 2.488 75 V HA 0.254 4.374 4.120 0.000 0.000 0.277 75 V C 0.014 176.137 176.094 0.048 0.000 1.046 75 V CA -0.461 61.832 62.300 -0.011 0.000 0.986 75 V CB 1.310 33.090 31.823 -0.072 0.000 0.989 75 V HN 0.307 nan 8.190 nan 0.000 0.475 76 V N 6.191 126.169 119.914 0.106 0.000 2.487 76 V HA 0.519 4.639 4.120 0.000 0.000 0.298 76 V C -0.180 175.968 176.094 0.090 0.000 1.028 76 V CA -0.549 61.832 62.300 0.136 0.000 0.860 76 V CB 1.840 33.786 31.823 0.205 0.000 0.991 76 V HN 0.586 nan 8.190 nan 0.000 0.427 77 V N 5.127 125.091 119.914 0.083 0.000 2.769 77 V HA 0.824 4.944 4.120 0.000 0.000 0.312 77 V C -0.197 175.989 176.094 0.153 0.000 1.058 77 V CA -0.582 61.761 62.300 0.071 0.000 0.952 77 V CB 2.110 33.938 31.823 0.009 0.000 1.019 77 V HN 0.809 nan 8.190 nan 0.000 0.445 78 V N -0.253 119.735 119.914 0.123 0.000 3.114 78 V HA 0.636 4.756 4.120 0.000 0.000 0.308 78 V C -0.284 175.864 176.094 0.089 0.000 1.168 78 V CA -1.037 61.349 62.300 0.144 0.000 1.015 78 V CB 1.575 33.478 31.823 0.134 0.000 1.050 78 V HN 0.919 nan 8.190 nan 0.000 0.433 79 N N 0.070 118.822 118.700 0.086 0.000 2.771 79 N HA -0.183 4.557 4.740 0.000 0.000 0.249 79 N C 1.098 176.639 175.510 0.052 0.000 1.069 79 N CA 0.483 53.569 53.050 0.060 0.000 0.688 79 N CB -0.656 37.859 38.487 0.047 0.000 0.928 79 N HN 1.250 nan 8.380 nan 0.000 0.551 80 A N 1.099 123.954 122.820 0.057 0.000 1.858 80 A HA -0.233 4.088 4.320 0.000 0.000 0.216 80 A C 1.914 179.520 177.584 0.037 0.000 1.190 80 A CA 2.163 54.226 52.037 0.043 0.000 0.617 80 A CB -0.333 18.691 19.000 0.040 0.000 0.827 80 A HN 0.626 nan 8.150 nan 0.000 0.443 81 D N 0.176 120.598 120.400 0.038 0.000 2.239 81 D HA -0.209 4.431 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 1.382 55.399 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 0.309 nan 8.370 nan 0.000 0.464 82 K N 0.106 120.524 120.400 0.029 0.000 2.360 82 K HA 0.034 4.354 4.320 0.000 0.000 0.201 82 K C 0.789 177.404 176.600 0.025 0.000 1.046 82 K CA -0.047 56.255 56.287 0.026 0.000 0.945 82 K CB -0.254 32.262 32.500 0.027 0.000 0.750 82 K HN 0.378 nan 8.250 nan 0.000 0.464 83 I N 2.987 123.573 120.570 0.028 0.000 2.821 83 I HA -0.147 4.023 4.170 0.000 0.000 0.294 83 I C 1.026 177.160 176.117 0.028 0.000 1.210 83 I CA 0.364 61.681 61.300 0.028 0.000 1.430 83 I CB 0.221 38.241 38.000 0.034 0.000 1.356 83 I HN -0.050 nan 8.210 nan 0.000 0.563 84 R N 4.735 125.250 120.500 0.025 0.000 2.577 84 R HA 0.660 5.000 4.340 0.000 0.000 0.269 84 R C -0.709 175.607 176.300 0.028 0.000 1.084 84 R CA -0.640 55.474 56.100 0.023 0.000 1.163 84 R CB 1.663 31.974 30.300 0.019 0.000 1.100 84 R HN 0.449 nan 8.270 nan 0.000 0.547 85 V N 0.889 120.819 119.914 0.027 0.000 2.775 85 V HA 0.140 4.260 4.120 0.000 0.000 0.295 85 V C -0.405 175.703 176.094 0.023 0.000 1.226 85 V CA -0.547 61.770 62.300 0.029 0.000 0.934 85 V CB 2.127 33.975 31.823 0.041 0.000 1.056 85 V HN 1.006 nan 8.190 nan 0.000 0.436 86 T N 3.642 118.207 114.554 0.018 0.000 2.900 86 T HA 0.637 4.987 4.350 0.000 0.000 0.307 86 T C 0.928 175.635 174.700 0.013 0.000 1.065 86 T CA 0.714 62.822 62.100 0.013 0.000 1.105 86 T CB 1.107 69.981 68.868 0.010 0.000 0.979 86 T HN 2.534 nan 8.240 nan 0.000 0.544 87 G N 1.831 110.637 108.800 0.010 0.000 2.668 87 G HA2 -0.221 3.739 3.960 0.000 0.000 0.266 87 G HA3 -0.221 3.739 3.960 0.000 0.000 0.266 87 G C -0.394 174.513 174.900 0.011 0.000 1.328 87 G CA -0.418 44.687 45.100 0.009 0.000 0.911 87 G HN 0.961 nan 8.290 nan 0.000 0.567 88 K N 1.018 121.424 120.400 0.009 0.000 2.163 88 K HA 0.136 4.456 4.320 0.000 0.000 0.267 88 K C 0.909 177.517 176.600 0.013 0.000 1.098 88 K CA 0.491 56.784 56.287 0.011 0.000 1.062 88 K CB 0.732 33.236 32.500 0.007 0.000 1.033 88 K HN 0.488 nan 8.250 nan 0.000 0.396 89 K N 1.246 121.659 120.400 0.021 0.000 2.567 89 K HA 0.098 4.418 4.320 0.000 0.000 0.199 89 K C 1.735 178.363 176.600 0.047 0.000 1.412 89 K CA 0.139 56.443 56.287 0.030 0.000 1.020 89 K CB 0.073 32.593 32.500 0.033 0.000 1.487 89 K HN 0.133 nan 8.250 nan 0.000 0.531 90 L N 2.042 123.290 121.223 0.042 0.000 2.131 90 L HA -0.124 4.216 4.340 0.000 0.000 0.210 90 L C 1.843 178.738 176.870 0.042 0.000 1.092 90 L CA 1.776 56.643 54.840 0.045 0.000 0.759 90 L CB -0.349 41.729 42.059 0.031 0.000 0.903 90 L HN 0.196 nan 8.230 nan 0.000 0.435 91 E N -1.547 118.672 120.200 0.032 0.000 2.251 91 E HA -0.080 4.270 4.350 0.000 0.000 0.194 91 E C 1.975 178.591 176.600 0.026 0.000 0.964 91 E CA 0.051 56.466 56.400 0.026 0.000 0.868 91 E CB -0.009 29.701 29.700 0.017 0.000 0.828 91 E HN 0.405 nan 8.360 nan 0.000 0.481 92 Q N 1.903 121.716 119.800 0.022 0.000 2.036 92 Q HA -0.050 4.290 4.340 0.000 0.000 0.195 92 Q C 0.618 176.624 176.000 0.009 0.000 0.971 92 Q CA 0.683 56.493 55.803 0.011 0.000 0.826 92 Q CB 0.056 28.796 28.738 0.003 0.000 0.896 92 Q HN -0.127 nan 8.270 nan 0.000 0.449 93 K N 1.342 121.750 120.400 0.013 0.000 2.504 93 K HA -0.046 4.274 4.320 0.000 0.000 0.278 93 K C -0.989 175.619 176.600 0.013 0.000 1.025 93 K CA 0.368 56.645 56.287 -0.015 0.000 1.093 93 K CB -0.090 32.428 32.500 0.031 0.000 0.873 93 K HN 0.096 nan 8.250 nan 0.000 0.483 94 I N 4.962 125.483 120.570 -0.081 0.000 2.509 94 I HA 0.305 4.475 4.170 0.000 0.000 0.293 94 I C -1.010 175.022 176.117 -0.143 0.000 1.020 94 I CA -0.716 60.577 61.300 -0.013 0.000 1.088 94 I CB 1.455 39.449 38.000 -0.010 0.000 1.267 94 I HN 0.377 nan 8.210 nan 0.000 0.430 95 Y N 2.355 122.638 120.300 -0.029 0.000 2.377 95 Y HA 0.613 5.163 4.550 0.000 0.000 0.339 95 Y C 0.135 176.012 175.900 -0.038 0.000 1.011 95 Y CA -0.760 57.309 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 0.475 nan 8.280 nan 0.000 0.455 96 T N 4.749 119.347 114.554 0.073 0.000 2.756 96 T HA 0.443 4.793 4.350 0.000 0.000 0.290 96 T C -0.167 174.583 174.700 0.082 0.000 0.985 96 T CA -0.984 61.156 62.100 0.067 0.000 0.955 96 T CB 0.395 69.287 68.868 0.039 0.000 0.930 96 T HN 0.284 nan 8.240 nan 0.000 0.451 97 R N 2.866 123.421 120.500 0.092 0.000 2.272 97 R HA 0.224 4.565 4.340 0.000 0.000 0.323 97 R C -1.305 175.074 176.300 0.132 0.000 1.002 97 R CA -0.670 55.486 56.100 0.094 0.000 0.900 97 R CB 0.867 31.203 30.300 0.059 0.000 1.151 97 R HN 0.683 nan 8.270 nan 0.000 0.507 98 Y N 2.476 122.798 120.300 0.035 0.000 2.383 98 Y HA 0.149 4.699 4.550 0.000 0.000 0.344 98 Y C 0.323 176.257 175.900 0.057 0.000 0.986 98 Y CA -0.480 57.645 58.100 0.041 0.000 1.175 98 Y CB 0.797 39.276 38.460 0.030 0.000 1.152 98 Y HN 0.556 nan 8.280 nan 0.000 0.511 99 S N 2.668 118.052 115.700 -0.527 0.000 2.652 99 S HA 0.386 4.856 4.470 0.000 0.000 0.270 99 S C 1.306 175.444 174.600 -0.770 0.000 1.243 99 S CA -0.339 57.617 58.200 -0.407 0.000 0.999 99 S CB 1.356 64.475 63.200 -0.135 0.000 0.973 99 S HN 0.964 nan 8.310 nan 0.000 0.544 100 G N -0.394 108.246 108.800 -0.266 0.000 2.509 100 G HA2 0.049 4.010 3.960 0.000 0.000 0.218 100 G HA3 0.049 4.010 3.960 0.000 0.000 0.218 100 G C -0.028 174.690 174.900 -0.303 0.000 1.124 100 G CA 0.459 45.393 45.100 -0.277 0.000 0.776 100 G HN 0.648 nan 8.290 nan 0.000 0.547 101 Y N 0.579 120.737 120.300 -0.236 0.000 2.295 101 Y HA 0.411 4.961 4.550 0.000 0.000 0.331 101 Y C -1.801 174.063 175.900 -0.060 0.000 1.311 101 Y CA -2.739 55.296 58.100 -0.109 0.000 1.430 101 Y CB 0.132 38.537 38.460 -0.090 0.000 1.339 101 Y HN -0.129 nan 8.280 nan 0.000 0.552 102 P HA 0.131 nan 4.420 nan 0.000 0.268 102 P C 0.520 177.893 177.300 0.121 0.000 1.204 102 P CA 0.961 64.138 63.100 0.129 0.000 0.768 102 P CB 0.502 32.261 31.700 0.097 0.000 0.842 103 G N 2.615 111.496 108.800 0.136 0.000 2.180 103 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 103 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 103 G C 1.014 175.973 174.900 0.098 0.000 0.989 103 G CA 0.259 45.425 45.100 0.110 0.000 0.692 103 G HN 0.839 nan 8.290 nan 0.000 0.526 104 G N 0.223 109.075 108.800 0.087 0.000 3.186 104 G HA2 0.350 4.310 3.960 0.000 0.000 0.214 104 G HA3 0.350 4.310 3.960 0.000 0.000 0.214 104 G C 1.391 176.326 174.900 0.058 0.000 1.222 104 G CA 0.771 45.868 45.100 -0.005 0.000 0.921 104 G HN 1.147 nan 8.290 nan 0.000 0.504 105 L N -1.334 120.001 121.223 0.188 0.000 2.633 105 L HA 0.259 4.599 4.340 0.000 0.000 0.235 105 L C 1.194 178.143 176.870 0.132 0.000 1.163 105 L CA -0.408 54.577 54.840 0.242 0.000 0.859 105 L CB -1.001 41.170 42.059 0.186 0.000 0.973 105 L HN 0.120 nan 8.230 nan 0.000 0.451 106 K N 2.679 123.127 120.400 0.079 0.000 2.365 106 K HA -0.224 4.096 4.320 0.000 0.000 0.242 106 K C -0.309 176.327 176.600 0.061 0.000 1.078 106 K CA 1.244 57.562 56.287 0.052 0.000 1.143 106 K CB -0.065 32.452 32.500 0.029 0.000 0.735 106 K HN 0.752 nan 8.250 nan 0.000 0.494 107 K N 4.873 125.304 120.400 0.052 0.000 2.324 107 K HA 0.558 4.878 4.320 0.000 0.000 0.253 107 K C -0.565 176.069 176.600 0.057 0.000 0.932 107 K CA -0.950 55.372 56.287 0.059 0.000 0.799 107 K CB 1.552 34.082 32.500 0.051 0.000 1.154 107 K HN 0.320 nan 8.250 nan 0.000 0.425 108 I N 3.283 123.903 120.570 0.083 0.000 2.466 108 I HA 0.330 4.500 4.170 0.000 0.000 0.289 108 I C -2.317 173.881 176.117 0.135 0.000 1.026 108 I CA -2.645 58.699 61.300 0.072 0.000 1.078 108 I CB 2.527 40.543 38.000 0.027 0.000 1.249 108 I HN 0.552 nan 8.210 nan 0.000 0.429 109 P HA 0.112 nan 4.420 nan 0.000 0.274 109 P C 0.801 178.180 177.300 0.131 0.000 1.246 109 P CA -0.380 62.792 63.100 0.121 0.000 0.795 109 P CB 1.614 33.350 31.700 0.060 0.000 1.006 110 L N 0.960 122.291 121.223 0.179 0.000 2.012 110 L HA -0.217 4.124 4.340 0.000 0.000 0.210 110 L C 2.397 179.283 176.870 0.028 0.000 1.073 110 L CA 1.894 56.824 54.840 0.149 0.000 0.748 110 L CB -0.463 41.713 42.059 0.195 0.000 0.891 110 L HN 0.434 nan 8.230 nan 0.000 0.431 111 E N -0.427 119.790 120.200 0.029 0.000 2.114 111 E HA -0.283 4.067 4.350 0.000 0.000 0.199 111 E C 2.157 178.743 176.600 -0.025 0.000 1.008 111 E CA 1.270 57.672 56.400 0.004 0.000 0.810 111 E CB -0.000 29.704 29.700 0.008 0.000 0.739 111 E HN 0.333 nan 8.360 nan 0.000 0.456 112 K N 0.017 120.398 120.400 -0.033 0.000 2.147 112 K HA -0.085 4.235 4.320 0.000 0.000 0.205 112 K C 2.090 178.621 176.600 -0.114 0.000 1.049 112 K CA 0.766 57.015 56.287 -0.064 0.000 0.936 112 K CB -0.065 32.403 32.500 -0.053 0.000 0.722 112 K HN 0.207 nan 8.250 nan 0.000 0.446 113 M N 0.622 120.141 119.600 -0.136 0.000 2.086 113 M HA -0.139 4.341 4.480 0.000 0.000 0.261 113 M C 2.256 178.479 176.300 -0.128 0.000 1.067 113 M CA 1.456 56.645 55.300 -0.185 0.000 1.116 113 M CB -0.780 31.650 32.600 -0.283 0.000 1.348 113 M HN 0.075 nan 8.290 nan 0.000 0.407 114 L N -0.622 120.553 121.223 -0.079 0.000 2.201 114 L HA -0.123 4.218 4.340 0.000 0.000 0.212 114 L C 2.718 179.561 176.870 -0.046 0.000 1.105 114 L CA 0.783 55.599 54.840 -0.041 0.000 0.775 114 L CB -1.051 40.998 42.059 -0.018 0.000 0.913 114 L HN 0.229 nan 8.230 nan 0.000 0.440 115 A N -0.226 122.556 122.820 -0.065 0.000 1.832 115 A HA -0.161 4.159 4.320 0.000 0.000 0.214 115 A C 2.164 179.693 177.584 -0.092 0.000 1.200 115 A CA 2.181 54.180 52.037 -0.064 0.000 0.610 115 A CB -0.825 18.138 19.000 -0.063 0.000 0.842 115 A HN 0.368 nan 8.150 nan 0.000 0.444 116 T N -0.010 114.442 114.554 -0.170 0.000 5.829 116 T HA 0.000 4.350 4.350 0.000 0.000 0.299 116 T C 0.525 175.095 174.700 -0.217 0.000 0.817 116 T CA 0.962 62.895 62.100 -0.279 0.000 1.545 116 T CB -0.578 67.952 68.868 -0.564 0.000 1.214 116 T HN 0.656 nan 8.240 nan 0.000 0.273 117 H N 0.938 120.001 119.070 -0.011 0.000 2.911 117 H HA 0.394 4.950 4.556 0.000 0.000 0.273 117 H C -1.981 173.338 175.328 -0.014 0.000 1.157 117 H CA -2.416 53.630 56.048 -0.002 0.000 1.402 117 H CB 0.460 30.227 29.762 0.008 0.000 1.463 117 H HN 0.319 nan 8.280 nan 0.000 0.475 118 P HA -0.173 nan 4.420 nan 0.000 0.222 118 P C 1.106 178.438 177.300 0.054 0.000 1.153 118 P CA 0.867 63.989 63.100 0.037 0.000 0.798 118 P CB 0.529 32.246 31.700 0.027 0.000 0.796 119 E N 0.982 121.222 120.200 0.067 0.000 2.171 119 E HA -0.222 4.128 4.350 0.000 0.000 0.197 119 E C 1.940 178.570 176.600 0.049 0.000 0.997 119 E CA 1.019 57.439 56.400 0.033 0.000 0.810 119 E CB -0.870 28.828 29.700 -0.003 0.000 0.738 119 E HN 0.089 nan 8.360 nan 0.000 0.467 120 R N 1.154 121.715 120.500 0.102 0.000 2.096 120 R HA -0.150 4.190 4.340 0.000 0.000 0.240 120 R C 2.737 179.139 176.300 0.170 0.000 1.139 120 R CA 1.860 58.061 56.100 0.169 0.000 0.952 120 R CB -1.160 29.286 30.300 0.243 0.000 0.854 120 R HN 0.351 nan 8.270 nan 0.000 0.436 121 V N -1.160 118.796 119.914 0.070 0.000 2.392 121 V HA -0.198 3.922 4.120 0.000 0.000 0.249 121 V C 2.030 178.207 176.094 0.138 0.000 1.059 121 V CA 1.873 64.212 62.300 0.065 0.000 1.051 121 V CB -0.740 31.098 31.823 0.024 0.000 0.658 121 V HN 0.260 nan 8.190 nan 0.000 0.455 122 L N 0.382 121.660 121.223 0.092 0.000 2.131 122 L HA -0.001 4.339 4.340 0.000 0.000 0.206 122 L C 2.685 179.602 176.870 0.079 0.000 1.087 122 L CA 2.151 57.034 54.840 0.071 0.000 0.767 122 L CB -0.714 41.359 42.059 0.024 0.000 0.917 122 L HN 0.504 nan 8.230 nan 0.000 0.441 123 E N -0.847 119.399 120.200 0.077 0.000 2.038 123 E HA -0.248 4.102 4.350 0.000 0.000 0.195 123 E C 1.837 178.541 176.600 0.175 0.000 1.000 123 E CA 1.153 57.615 56.400 0.103 0.000 0.803 123 E CB -0.243 29.519 29.700 0.103 0.000 0.750 123 E HN 0.546 nan 8.360 nan 0.000 0.448 124 H N -0.514 118.667 119.070 0.185 0.000 2.568 124 H HA 0.054 4.610 4.556 0.000 0.000 0.281 124 H C 1.587 177.016 175.328 0.168 0.000 1.028 124 H CA 0.949 57.104 56.048 0.179 0.000 1.199 124 H CB 0.242 30.131 29.762 0.212 0.000 1.352 124 H HN 0.202 nan 8.280 nan 0.000 0.605 125 A N -0.038 122.923 122.820 0.235 0.000 1.920 125 A HA 0.037 4.357 4.320 0.000 0.000 0.209 125 A C 2.618 180.273 177.584 0.117 0.000 1.229 125 A CA 0.310 52.443 52.037 0.160 0.000 0.671 125 A CB -0.331 18.748 19.000 0.133 0.000 0.886 125 A HN 0.154 nan 8.150 nan 0.000 0.461 126 V N 0.776 120.756 119.914 0.111 0.000 2.307 126 V HA -0.256 3.864 4.120 0.000 0.000 0.245 126 V C 2.519 178.705 176.094 0.152 0.000 1.045 126 V CA 2.388 64.740 62.300 0.086 0.000 1.024 126 V CB -0.649 31.185 31.823 0.018 0.000 0.651 126 V HN 0.658 nan 8.190 nan 0.000 0.449 127 K N 0.300 120.861 120.400 0.268 0.000 2.074 127 K HA -0.201 4.119 4.320 0.000 0.000 0.209 127 K C 2.104 178.758 176.600 0.090 0.000 1.048 127 K CA 1.812 58.239 56.287 0.233 0.000 0.926 127 K CB -0.660 31.835 32.500 -0.008 0.000 0.713 127 K HN 0.515 nan 8.250 nan 0.000 0.444 128 G N 0.474 109.327 108.800 0.089 0.000 2.448 128 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 128 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 128 G C 1.293 176.221 174.900 0.047 0.000 1.127 128 G CA 0.755 45.892 45.100 0.062 0.000 0.766 128 G HN 0.285 nan 8.290 nan 0.000 0.552 129 M N -0.163 119.468 119.600 0.052 0.000 2.441 129 M HA 0.345 4.825 4.480 0.000 0.000 0.244 129 M C 0.273 176.590 176.300 0.029 0.000 1.122 129 M CA -0.117 55.202 55.300 0.032 0.000 1.041 129 M CB 0.334 32.948 32.600 0.023 0.000 1.438 129 M HN -0.018 nan 8.290 nan 0.000 0.484 130 L N 1.827 123.079 121.223 0.048 0.000 2.452 130 L HA 0.218 4.558 4.340 0.000 0.000 0.267 130 L C -1.658 175.234 176.870 0.037 0.000 1.188 130 L CA -1.869 52.999 54.840 0.047 0.000 0.821 130 L CB -0.162 41.946 42.059 0.082 0.000 1.102 130 L HN -0.034 nan 8.230 nan 0.000 0.470 131 P HA 0.015 nan 4.420 nan 0.000 0.270 131 P C -0.434 176.880 177.300 0.024 0.000 1.227 131 P CA -0.293 62.828 63.100 0.035 0.000 0.788 131 P CB 0.469 32.200 31.700 0.052 0.000 0.926 132 K N 0.256 120.665 120.400 0.016 0.000 2.228 132 K HA 0.085 4.405 4.320 0.000 0.000 0.202 132 K C 1.404 178.004 176.600 0.001 0.000 1.051 132 K CA 0.307 56.597 56.287 0.004 0.000 0.960 132 K CB -0.804 31.698 32.500 0.003 0.000 0.743 132 K HN 0.481 nan 8.250 nan 0.000 0.458 133 G N 2.426 111.231 108.800 0.008 0.000 2.647 133 G HA2 0.048 4.008 3.960 0.000 0.000 0.271 133 G HA3 0.048 4.008 3.960 0.000 0.000 0.271 133 G C -1.728 173.173 174.900 0.001 0.000 1.300 133 G CA -0.916 44.187 45.100 0.004 0.000 0.997 133 G HN -0.048 nan 8.290 nan 0.000 0.533 134 P HA -0.077 nan 4.420 nan 0.000 0.216 134 P C 2.122 179.422 177.300 0.002 0.000 1.153 134 P CA 1.104 64.203 63.100 -0.003 0.000 0.848 134 P CB -0.025 31.672 31.700 -0.005 0.000 0.787 135 L N -2.899 118.326 121.223 0.003 0.000 2.313 135 L HA 0.184 4.524 4.340 0.000 0.000 0.214 135 L C 2.129 179.010 176.870 0.018 0.000 1.119 135 L CA 1.724 56.567 54.840 0.005 0.000 0.809 135 L CB -1.568 40.491 42.059 -0.001 0.000 0.933 135 L HN -0.097 nan 8.230 nan 0.000 0.449 136 G N 0.803 109.618 108.800 0.025 0.000 2.422 136 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 136 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 136 G C 1.643 176.570 174.900 0.046 0.000 1.146 136 G CA 0.809 45.932 45.100 0.037 0.000 0.769 136 G HN 0.451 nan 8.290 nan 0.000 0.547 137 R N -0.398 120.118 120.500 0.027 0.000 2.090 137 R HA 0.144 4.484 4.340 0.000 0.000 0.228 137 R C 2.554 178.892 176.300 0.063 0.000 1.110 137 R CA 0.699 56.819 56.100 0.034 0.000 0.973 137 R CB -0.285 30.010 30.300 -0.009 0.000 0.869 137 R HN 0.196 nan 8.270 nan 0.000 0.440 138 R N 1.108 121.624 120.500 0.028 0.000 2.152 138 R HA -0.060 4.280 4.340 0.000 0.000 0.232 138 R C 1.864 178.147 176.300 -0.028 0.000 1.117 138 R CA 1.019 57.123 56.100 0.007 0.000 0.981 138 R CB -0.070 30.227 30.300 -0.006 0.000 0.870 138 R HN 0.238 nan 8.270 nan 0.000 0.451 139 L N -0.825 120.391 121.223 -0.012 0.000 2.131 139 L HA -0.094 4.246 4.340 0.000 0.000 0.206 139 L C 2.074 178.909 176.870 -0.058 0.000 1.087 139 L CA 0.645 55.447 54.840 -0.063 0.000 0.767 139 L CB -0.386 41.661 42.059 -0.019 0.000 0.917 139 L HN 0.155 nan 8.230 nan 0.000 0.441 140 F N 1.278 121.165 119.950 -0.104 0.000 2.307 140 F HA -0.212 4.315 4.527 0.000 0.000 0.301 140 F C 2.255 177.990 175.800 -0.108 0.000 1.076 140 F CA 1.418 59.358 58.000 -0.100 0.000 1.383 140 F CB -0.080 38.871 39.000 -0.082 0.000 1.055 140 F HN -0.072 nan 8.300 nan 0.000 0.526 141 K N -0.331 120.064 120.400 -0.009 0.000 2.103 141 K HA -0.073 4.247 4.320 0.000 0.000 0.204 141 K C 1.996 178.477 176.600 -0.197 0.000 1.052 141 K CA 0.713 56.965 56.287 -0.059 0.000 0.945 141 K CB -0.159 32.346 32.500 0.007 0.000 0.722 141 K HN 0.071 nan 8.250 nan 0.000 0.443 142 R N 1.035 121.309 120.500 -0.376 0.000 2.200 142 R HA -0.055 4.285 4.340 0.000 0.000 0.234 142 R C 0.993 177.052 176.300 -0.402 0.000 1.127 142 R CA 0.506 56.182 56.100 -0.707 0.000 0.989 142 R CB -0.743 29.029 30.300 -0.880 0.000 0.869 142 R HN 0.202 nan 8.270 nan 0.000 0.459 143 L N 2.156 123.167 121.223 -0.352 0.000 2.278 143 L HA 0.260 4.600 4.340 0.000 0.000 0.287 143 L C -0.780 175.921 176.870 -0.282 0.000 1.072 143 L CA -0.133 54.510 54.840 -0.328 0.000 0.819 143 L CB 0.813 42.587 42.059 -0.474 0.000 1.176 143 L HN -0.178 nan 8.230 nan 0.000 0.435 144 K N 3.534 123.848 120.400 -0.143 0.000 2.221 144 K HA 0.702 5.022 4.320 0.000 0.000 0.258 144 K C -1.193 175.221 176.600 -0.311 0.000 0.944 144 K CA -0.423 55.762 56.287 -0.169 0.000 0.823 144 K CB 2.248 34.827 32.500 0.132 0.000 1.113 144 K HN 0.415 nan 8.250 nan 0.000 0.431 145 V N 4.315 123.824 119.914 -0.675 0.000 2.808 145 V HA 0.568 4.688 4.120 0.000 0.000 0.308 145 V C -1.499 174.103 176.094 -0.820 0.000 1.099 145 V CA -0.799 61.177 62.300 -0.539 0.000 0.920 145 V CB 1.359 33.016 31.823 -0.277 0.000 1.014 145 V HN 0.690 nan 8.190 nan 0.000 0.425 146 Y N 1.430 121.742 120.300 0.020 0.000 2.689 146 Y HA 0.858 5.409 4.550 0.000 0.000 0.333 146 Y C 0.007 175.922 175.900 0.025 0.000 1.190 146 Y CA -1.105 57.010 58.100 0.026 0.000 1.063 146 Y CB 2.066 40.543 38.460 0.028 0.000 1.294 146 Y HN 0.685 nan 8.280 nan 0.000 0.466 147 A N -0.014 122.925 122.820 0.198 0.000 2.375 147 A HA 0.766 5.086 4.320 0.000 0.000 0.291 147 A C 0.097 177.738 177.584 0.095 0.000 1.160 147 A CA 0.263 52.371 52.037 0.119 0.000 0.747 147 A CB 0.494 19.543 19.000 0.081 0.000 1.170 147 A HN 1.178 nan 8.150 nan 0.000 0.458 148 G N 2.444 111.289 108.800 0.074 0.000 3.962 148 G HA2 0.351 4.311 3.960 0.000 0.000 0.147 148 G HA3 0.351 4.311 3.960 0.000 0.000 0.147 148 G C -1.095 173.824 174.900 0.031 0.000 1.294 148 G CA 0.694 45.820 45.100 0.043 0.000 1.011 148 G HN 0.582 nan 8.290 nan 0.000 0.432 149 P HA 0.260 nan 4.420 nan 0.000 0.224 149 P C -0.865 176.415 177.300 -0.032 0.000 1.190 149 P CA 0.960 64.080 63.100 0.032 0.000 0.644 149 P CB -0.071 31.656 31.700 0.045 0.000 0.895 150 D N -0.832 119.517 120.400 -0.085 0.000 3.585 150 D HA -0.096 4.544 4.640 0.000 0.000 0.251 150 D C 0.401 176.422 176.300 -0.465 0.000 1.065 150 D CA 0.487 54.334 54.000 -0.255 0.000 1.048 150 D CB -1.887 38.832 40.800 -0.135 0.000 0.952 150 D HN 0.555 nan 8.370 nan 0.000 0.421 151 H N -1.092 117.653 119.070 -0.540 0.000 2.597 151 H HA 0.522 5.078 4.556 0.000 0.000 0.370 151 H C -2.411 172.504 175.328 -0.687 0.000 1.281 151 H CA -1.676 53.947 56.048 -0.709 0.000 1.422 151 H CB -0.042 29.480 29.762 -0.399 0.000 1.524 151 H HN -0.037 nan 8.280 nan 0.000 0.607 152 P HA 0.010 nan 4.420 nan 0.000 0.263 152 P C -0.336 176.845 177.300 -0.199 0.000 1.247 152 P CA 0.135 63.071 63.100 -0.273 0.000 0.876 152 P CB -0.450 31.198 31.700 -0.086 0.000 0.928 153 H N 3.157 122.023 119.070 -0.339 0.000 3.596 153 H HA -0.067 4.489 4.556 0.000 0.000 0.231 153 H C 1.128 176.406 175.328 -0.084 0.000 1.234 153 H CA 0.630 56.517 56.048 -0.269 0.000 1.498 153 H CB 0.233 29.834 29.762 -0.269 0.000 1.668 153 H HN 0.586 nan 8.280 nan 0.000 0.555 154 Q N 2.208 122.028 119.800 0.035 0.000 1.962 154 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 154 Q C 0.681 176.602 176.000 -0.131 0.000 0.979 154 Q CA 1.103 56.828 55.803 -0.129 0.000 0.847 154 Q CB 0.494 29.015 28.738 -0.362 0.000 0.906 154 Q HN 0.584 nan 8.270 nan 0.000 0.458 155 A N -0.559 122.135 122.820 -0.210 0.000 1.634 155 A HA 0.213 4.533 4.320 0.000 0.000 0.133 155 A C -0.176 177.316 177.584 -0.154 0.000 1.478 155 A CA -0.447 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 0.401 nan 8.150 nan 0.000 1.292 156 Q N -0.011 119.638 119.800 -0.251 0.000 2.584 156 Q HA 0.299 4.639 4.340 0.000 0.000 0.235 156 Q C 0.038 175.971 176.000 -0.111 0.000 1.079 156 Q CA 0.625 56.356 55.803 -0.121 0.000 0.977 156 Q CB 0.613 29.338 28.738 -0.022 0.000 1.293 156 Q HN 0.608 nan 8.270 nan 0.000 0.553 157 R N 0.164 120.652 120.500 -0.020 0.000 2.558 157 R HA 0.078 4.418 4.340 0.000 0.000 0.098 157 R C -2.483 173.824 176.300 0.011 0.000 0.519 157 R CA -0.525 55.548 56.100 -0.045 0.000 0.752 157 R CB 0.196 30.468 30.300 -0.047 0.000 0.983 157 R HN 0.352 nan 8.270 nan 0.000 0.583 158 P HA -0.056 nan 4.420 nan 0.000 0.254 158 P C -0.143 177.174 177.300 0.028 0.000 1.186 158 P CA 0.611 63.735 63.100 0.041 0.000 0.868 158 P CB 0.353 32.088 31.700 0.057 0.000 0.856 159 E N 3.274 123.487 120.200 0.022 0.000 2.447 159 E HA 0.053 4.403 4.350 0.000 0.000 0.259 159 E C 0.118 176.724 176.600 0.010 0.000 1.196 159 E CA 0.227 56.637 56.400 0.017 0.000 0.995 159 E CB 0.420 30.132 29.700 0.020 0.000 0.974 159 E HN 0.135 nan 8.360 nan 0.000 0.465 160 K N 0.433 120.835 120.400 0.004 0.000 2.617 160 K HA 0.406 4.726 4.320 0.000 0.000 0.293 160 K C -1.242 175.355 176.600 -0.005 0.000 1.034 160 K CA -0.562 55.721 56.287 -0.006 0.000 0.884 160 K CB 0.821 33.308 32.500 -0.021 0.000 1.541 160 K HN 0.557 nan 8.250 nan 0.000 0.409 161 L N 0.000 121.216 121.223 -0.011 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 -0.008 0.000 0.813 161 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502