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 3pyv_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 0.000 176.619 176.600 0.031 0.000 0.988 25 K CA 0.000 56.298 56.287 0.018 0.000 0.838 25 K CB 0.000 32.504 32.500 0.007 0.000 1.064 26 T N 2.176 116.748 114.554 0.030 0.000 2.923 26 T HA -0.165 4.185 4.350 0.000 0.000 0.309 26 T C 0.100 174.841 174.700 0.069 0.000 1.059 26 T CA 0.648 62.780 62.100 0.053 0.000 1.133 26 T CB -0.157 68.731 68.868 0.033 0.000 1.053 26 T HN 0.315 nan 8.240 nan 0.000 0.530 27 Y N 3.735 124.031 120.300 -0.007 0.000 2.550 27 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 27 Y C -0.366 175.521 175.900 -0.021 0.000 1.245 27 Y CA -0.449 57.645 58.100 -0.009 0.000 1.462 27 Y CB 0.483 38.942 38.460 -0.001 0.000 1.340 27 Y HN 0.332 nan 8.280 nan 0.000 0.604 28 V N 6.662 125.978 119.914 -0.995 0.000 2.567 28 V HA 0.312 4.432 4.120 0.000 0.000 0.298 28 V C -2.342 173.086 176.094 -1.109 0.000 1.047 28 V CA -1.967 59.812 62.300 -0.868 0.000 0.880 28 V CB 1.371 32.954 31.823 -0.399 0.000 1.009 28 V HN 0.719 nan 8.190 nan 0.000 0.429 29 P HA 0.169 nan 4.420 nan 0.000 0.266 29 P C -0.295 176.884 177.300 -0.202 0.000 1.193 29 P CA 0.207 63.102 63.100 -0.342 0.000 0.770 29 P CB 0.626 32.254 31.700 -0.120 0.000 0.836 30 K N 1.441 121.805 120.400 -0.060 0.000 2.210 30 K HA 0.278 4.598 4.320 0.000 0.000 0.236 30 K C 0.326 176.926 176.600 -0.001 0.000 1.016 30 K CA -0.896 55.373 56.287 -0.031 0.000 0.913 30 K CB 0.576 33.076 32.500 0.001 0.000 1.141 30 K HN 0.408 nan 8.250 nan 0.000 0.462 31 Q N 0.873 120.674 119.800 0.001 0.000 2.354 31 Q HA 0.042 4.382 4.340 0.000 0.000 0.310 31 Q C -0.315 175.705 176.000 0.034 0.000 1.104 31 Q CA 0.604 56.416 55.803 0.015 0.000 0.968 31 Q CB 0.577 29.323 28.738 0.015 0.000 1.251 31 Q HN 0.260 nan 8.270 nan 0.000 0.411 32 V N 0.930 120.870 119.914 0.044 0.000 3.147 32 V HA 0.168 4.288 4.120 0.000 0.000 0.306 32 V C -0.645 175.486 176.094 0.062 0.000 1.209 32 V CA -0.959 61.376 62.300 0.057 0.000 1.023 32 V CB 2.415 34.281 31.823 0.071 0.000 1.059 32 V HN 0.689 nan 8.190 nan 0.000 0.435 33 E N 2.992 123.230 120.200 0.064 0.000 2.338 33 E HA 0.431 4.781 4.350 0.000 0.000 0.272 33 E C -2.548 174.107 176.600 0.090 0.000 1.029 33 E CA -1.511 54.931 56.400 0.070 0.000 0.872 33 E CB 1.078 30.816 29.700 0.064 0.000 1.015 33 E HN 0.389 nan 8.360 nan 0.000 0.417 34 P HA 0.138 nan 4.420 nan 0.000 0.281 34 P C -0.889 176.491 177.300 0.133 0.000 1.286 34 P CA -0.195 62.956 63.100 0.085 0.000 0.772 34 P CB 0.533 32.210 31.700 -0.038 0.000 0.862 35 R N 3.361 123.954 120.500 0.156 0.000 2.537 35 R HA 0.138 4.478 4.340 0.000 0.000 0.280 35 R C -0.738 175.681 176.300 0.199 0.000 1.058 35 R CA 0.003 56.230 56.100 0.212 0.000 1.057 35 R CB 0.263 30.663 30.300 0.166 0.000 0.973 35 R HN 0.375 nan 8.270 nan 0.000 0.438 36 W N 2.913 124.245 121.300 0.054 0.000 2.481 36 W HA 0.510 5.170 4.660 0.000 0.000 0.369 36 W C -0.394 176.153 176.519 0.046 0.000 1.235 36 W CA -0.254 57.140 57.345 0.081 0.000 1.344 36 W CB 0.882 30.358 29.460 0.027 0.000 1.360 36 W HN 0.215 nan 8.180 nan 0.000 0.658 37 V N 1.168 121.253 119.914 0.285 0.000 3.232 37 V HA 0.541 4.661 4.120 0.000 0.000 0.303 37 V C -1.652 174.505 176.094 0.105 0.000 1.311 37 V CA -1.124 61.259 62.300 0.139 0.000 1.061 37 V CB 2.018 33.873 31.823 0.054 0.000 1.085 37 V HN 0.264 nan 8.190 nan 0.000 0.447 38 L N 2.513 123.766 121.223 0.050 0.000 2.431 38 L HA 0.752 5.092 4.340 0.000 0.000 0.266 38 L C -1.127 175.758 176.870 0.025 0.000 0.978 38 L CA -0.437 54.413 54.840 0.018 0.000 0.822 38 L CB 1.740 43.802 42.059 0.005 0.000 1.310 38 L HN 0.602 nan 8.230 nan 0.000 0.409 39 I N 1.547 122.134 120.570 0.028 0.000 2.730 39 I HA 0.392 4.562 4.170 0.000 0.000 0.298 39 I C -1.152 174.990 176.117 0.042 0.000 1.089 39 I CA -0.765 60.552 61.300 0.028 0.000 1.041 39 I CB 2.271 40.281 38.000 0.016 0.000 1.235 39 I HN 0.496 nan 8.210 nan 0.000 0.423 40 D N 2.583 123.005 120.400 0.037 0.000 2.256 40 D HA 0.604 5.244 4.640 0.000 0.000 0.240 40 D C 0.478 176.799 176.300 0.035 0.000 1.062 40 D CA -0.244 53.781 54.000 0.043 0.000 0.832 40 D CB 2.198 43.022 40.800 0.039 0.000 1.135 40 D HN 0.648 nan 8.370 nan 0.000 0.484 41 A N 3.547 126.391 122.820 0.041 0.000 2.095 41 A HA 0.062 4.382 4.320 0.000 0.000 0.212 41 A C 0.770 178.373 177.584 0.031 0.000 1.162 41 A CA 0.145 52.203 52.037 0.035 0.000 0.753 41 A CB -0.584 18.441 19.000 0.042 0.000 0.840 41 A HN 0.713 nan 8.150 nan 0.000 0.468 42 E N -0.256 119.964 120.200 0.032 0.000 2.558 42 E HA 0.286 4.636 4.350 0.000 0.000 0.255 42 E C 0.937 177.550 176.600 0.022 0.000 0.968 42 E CA 0.575 56.992 56.400 0.027 0.000 0.939 42 E CB -0.157 29.559 29.700 0.027 0.000 0.921 42 E HN 0.874 nan 8.360 nan 0.000 0.477 43 G N 3.465 112.277 108.800 0.019 0.000 2.225 43 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 43 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 43 G C -0.143 174.766 174.900 0.015 0.000 0.988 43 G CA 0.290 45.399 45.100 0.015 0.000 0.625 43 G HN 0.535 nan 8.290 nan 0.000 0.527 44 K N 2.253 122.663 120.400 0.017 0.000 2.339 44 K HA 0.393 4.713 4.320 0.000 0.000 0.286 44 K C 0.413 177.023 176.600 0.017 0.000 1.050 44 K CA -0.019 56.277 56.287 0.016 0.000 0.956 44 K CB 0.598 33.108 32.500 0.016 0.000 0.990 44 K HN 0.238 nan 8.250 nan 0.000 0.475 45 T N 3.845 118.408 114.554 0.015 0.000 2.831 45 T HA -0.036 4.314 4.350 0.000 0.000 0.291 45 T C 1.794 176.507 174.700 0.021 0.000 0.981 45 T CA -0.200 61.910 62.100 0.017 0.000 1.174 45 T CB 0.239 69.115 68.868 0.014 0.000 0.929 45 T HN 0.567 nan 8.240 nan 0.000 0.532 46 L N 4.288 125.528 121.223 0.029 0.000 2.021 46 L HA -0.089 4.251 4.340 0.000 0.000 0.215 46 L C 2.371 179.261 176.870 0.034 0.000 1.074 46 L CA 2.506 57.368 54.840 0.037 0.000 0.760 46 L CB -0.971 41.120 42.059 0.054 0.000 0.889 46 L HN 0.728 nan 8.230 nan 0.000 0.433 47 G N -0.793 108.027 108.800 0.033 0.000 2.414 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 47 G C 1.556 176.465 174.900 0.015 0.000 1.188 47 G CA 0.618 45.734 45.100 0.027 0.000 0.783 47 G HN 0.354 nan 8.290 nan 0.000 0.537 48 R N -0.133 120.375 120.500 0.012 0.000 2.117 48 R HA -0.074 4.266 4.340 0.000 0.000 0.243 48 R C 2.445 178.746 176.300 0.003 0.000 1.143 48 R CA 1.149 57.252 56.100 0.006 0.000 0.968 48 R CB -1.000 29.304 30.300 0.006 0.000 0.863 48 R HN 0.422 nan 8.270 nan 0.000 0.444 49 L N 1.058 122.285 121.223 0.007 0.000 2.017 49 L HA -0.072 4.268 4.340 0.000 0.000 0.208 49 L C 2.363 179.231 176.870 -0.004 0.000 1.073 49 L CA 2.046 56.888 54.840 0.003 0.000 0.745 49 L CB -0.954 41.111 42.059 0.010 0.000 0.894 49 L HN 0.143 nan 8.230 nan 0.000 0.432 50 A N -1.460 121.361 122.820 0.001 0.000 1.892 50 A HA -0.273 4.047 4.320 0.000 0.000 0.218 50 A C 2.321 179.896 177.584 -0.015 0.000 1.188 50 A CA 2.560 54.593 52.037 -0.007 0.000 0.631 50 A CB -1.430 17.574 19.000 0.007 0.000 0.822 50 A HN 0.528 nan 8.150 nan 0.000 0.447 51 T N -0.488 114.060 114.554 -0.010 0.000 2.624 51 T HA -0.208 4.142 4.350 0.000 0.000 0.268 51 T C 2.142 176.827 174.700 -0.024 0.000 1.041 51 T CA 1.879 63.969 62.100 -0.017 0.000 1.159 51 T CB -0.214 68.645 68.868 -0.014 0.000 0.863 51 T HN 0.347 nan 8.240 nan 0.000 0.434 52 K N 0.712 121.100 120.400 -0.021 0.000 2.002 52 K HA 0.026 4.346 4.320 0.000 0.000 0.209 52 K C 2.291 178.875 176.600 -0.028 0.000 1.048 52 K CA 1.184 57.457 56.287 -0.023 0.000 0.930 52 K CB -0.770 31.717 32.500 -0.021 0.000 0.714 52 K HN 0.432 nan 8.250 nan 0.000 0.438 53 I N 0.925 121.475 120.570 -0.034 0.000 2.236 53 I HA -0.334 3.836 4.170 0.000 0.000 0.249 53 I C 2.409 178.490 176.117 -0.059 0.000 1.102 53 I CA 1.358 62.628 61.300 -0.050 0.000 1.365 53 I CB -0.600 37.364 38.000 -0.060 0.000 1.051 53 I HN 0.089 nan 8.210 nan 0.000 0.420 54 A N 0.864 123.653 122.820 -0.052 0.000 1.835 54 A HA -0.208 4.112 4.320 0.000 0.000 0.215 54 A C 2.378 179.931 177.584 -0.052 0.000 1.199 54 A CA 2.563 54.568 52.037 -0.054 0.000 0.615 54 A CB -1.264 17.711 19.000 -0.042 0.000 0.838 54 A HN 0.370 nan 8.150 nan 0.000 0.444 55 T N 0.261 114.787 114.554 -0.047 0.000 2.897 55 T HA -0.093 4.257 4.350 0.000 0.000 0.271 55 T C 1.621 176.325 174.700 0.006 0.000 1.084 55 T CA 1.339 63.403 62.100 -0.060 0.000 1.123 55 T CB -0.278 68.560 68.868 -0.050 0.000 0.865 55 T HN 0.176 nan 8.240 nan 0.000 0.496 56 L N 0.352 121.605 121.223 0.050 0.000 2.068 56 L HA 0.090 4.430 4.340 0.000 0.000 0.204 56 L C 2.214 179.133 176.870 0.081 0.000 1.076 56 L CA 1.042 55.978 54.840 0.159 0.000 0.753 56 L CB -1.192 40.896 42.059 0.048 0.000 0.910 56 L HN 0.192 nan 8.230 nan 0.000 0.439 57 L N -0.061 121.150 121.223 -0.021 0.000 1.997 57 L HA -0.200 4.140 4.340 0.000 0.000 0.216 57 L C 1.265 178.116 176.870 -0.032 0.000 1.074 57 L CA 1.414 56.212 54.840 -0.069 0.000 0.763 57 L CB -0.983 41.013 42.059 -0.105 0.000 0.890 57 L HN 0.322 nan 8.230 nan 0.000 0.434 58 R N -0.272 120.208 120.500 -0.033 0.000 2.491 58 R HA 0.271 4.611 4.340 0.000 0.000 0.283 58 R C 0.772 177.039 176.300 -0.056 0.000 1.072 58 R CA 0.320 56.429 56.100 0.015 0.000 1.048 58 R CB -0.245 29.980 30.300 -0.125 0.000 0.983 58 R HN 0.253 nan 8.270 nan 0.000 0.450 59 G N 2.237 111.146 108.800 0.182 0.000 2.991 59 G HA2 -0.096 3.864 3.960 0.000 0.000 0.262 59 G HA3 -0.096 3.864 3.960 0.000 0.000 0.262 59 G C 0.506 175.315 174.900 -0.152 0.000 0.765 59 G CA -0.067 45.044 45.100 0.018 0.000 2.051 59 G HN 0.629 nan 8.290 nan 0.000 0.602 60 K N -0.130 119.917 120.400 -0.590 0.000 2.373 60 K HA 0.078 4.398 4.320 0.000 0.000 0.200 60 K C 1.629 177.972 176.600 -0.429 0.000 1.054 60 K CA -0.168 55.685 56.287 -0.723 0.000 1.065 60 K CB 0.193 32.172 32.500 -0.869 0.000 0.886 60 K HN 0.705 nan 8.250 nan 0.000 0.546 61 H N -1.196 117.807 119.070 -0.111 0.000 2.547 61 H HA 0.181 4.737 4.556 0.000 0.000 0.272 61 H C 0.140 175.467 175.328 -0.002 0.000 0.971 61 H CA -0.378 55.635 56.048 -0.058 0.000 1.245 61 H CB 0.078 29.817 29.762 -0.038 0.000 1.440 61 H HN -0.114 nan 8.280 nan 0.000 0.540 62 R N 1.778 122.167 120.500 -0.186 0.000 2.734 62 R HA 0.054 4.394 4.340 0.000 0.000 0.266 62 R C -1.673 174.670 176.300 0.073 0.000 1.044 62 R CA -1.032 55.090 56.100 0.038 0.000 1.128 62 R CB 0.340 30.657 30.300 0.028 0.000 1.010 62 R HN 0.229 nan 8.270 nan 0.000 0.461 63 P HA 0.001 nan 4.420 nan 0.000 0.238 63 P C -0.603 176.788 177.300 0.152 0.000 1.183 63 P CA 0.464 63.626 63.100 0.103 0.000 0.813 63 P CB 0.258 31.999 31.700 0.068 0.000 0.944 64 D N 0.291 120.793 120.400 0.171 0.000 2.845 64 D HA -0.060 4.580 4.640 0.000 0.000 0.235 64 D C -0.299 176.140 176.300 0.231 0.000 1.158 64 D CA -0.820 53.323 54.000 0.238 0.000 0.990 64 D CB -0.855 40.133 40.800 0.313 0.000 1.094 64 D HN 0.267 nan 8.370 nan 0.000 0.486 65 W N 1.690 123.007 121.300 0.029 0.000 2.170 65 W HA 0.319 4.979 4.660 0.000 0.000 0.336 65 W C -1.257 175.257 176.519 -0.009 0.000 1.283 65 W CA -0.133 57.204 57.345 -0.014 0.000 1.224 65 W CB 1.076 30.518 29.460 -0.029 0.000 1.132 65 W HN -0.032 nan 8.180 nan 0.000 0.571 66 T N 7.292 121.219 114.554 -1.044 0.000 3.143 66 T HA 0.154 4.504 4.350 0.000 0.000 0.312 66 T C -1.925 171.874 174.700 -1.503 0.000 0.986 66 T CA -0.858 60.611 62.100 -1.053 0.000 1.024 66 T CB 2.170 70.735 68.868 -0.506 0.000 1.030 66 T HN 0.196 nan 8.240 nan 0.000 0.448 67 P HA -0.127 nan 4.420 nan 0.000 0.212 67 P C 1.023 178.079 177.300 -0.407 0.000 1.178 67 P CA 1.241 63.931 63.100 -0.683 0.000 0.915 67 P CB -0.068 31.466 31.700 -0.278 0.000 0.788 68 N N -1.426 117.092 118.700 -0.303 0.000 2.551 68 N HA -0.009 4.731 4.740 0.000 0.000 0.199 68 N C 0.988 176.397 175.510 -0.169 0.000 1.277 68 N CA 0.089 53.029 53.050 -0.183 0.000 0.870 68 N CB -0.336 38.063 38.487 -0.146 0.000 1.028 68 N HN 0.030 nan 8.380 nan 0.000 0.452 69 V N -0.799 118.984 119.914 -0.218 0.000 3.251 69 V HA 0.481 4.601 4.120 0.000 0.000 0.239 69 V C 0.095 176.132 176.094 -0.095 0.000 1.332 69 V CA 0.544 62.749 62.300 -0.158 0.000 1.224 69 V CB -0.129 31.580 31.823 -0.190 0.000 1.004 69 V HN 0.385 nan 8.190 nan 0.000 0.464 70 A N 1.450 124.219 122.820 -0.086 0.000 2.482 70 A HA -0.146 4.174 4.320 0.000 0.000 0.283 70 A C -0.060 177.533 177.584 0.015 0.000 1.411 70 A CA 1.059 53.092 52.037 -0.007 0.000 0.725 70 A CB -2.127 16.869 19.000 -0.008 0.000 1.140 70 A HN 1.125 nan 8.150 nan 0.000 0.375 71 M N 0.135 119.758 119.600 0.040 0.000 3.136 71 M HA 0.574 5.054 4.480 0.000 0.000 0.240 71 M C 0.559 176.919 176.300 0.099 0.000 1.138 71 M CA 0.137 55.478 55.300 0.069 0.000 0.866 71 M CB 0.300 32.933 32.600 0.055 0.000 1.340 71 M HN 1.099 nan 8.290 nan 0.000 0.539 72 G N -0.263 108.583 108.800 0.077 0.000 2.425 72 G HA2 0.507 4.467 3.960 0.000 0.000 0.302 72 G HA3 0.507 4.467 3.960 0.000 0.000 0.302 72 G C -0.505 174.435 174.900 0.066 0.000 1.159 72 G CA -0.587 44.546 45.100 0.054 0.000 0.865 72 G HN 0.422 nan 8.290 nan 0.000 0.515 73 D N -0.474 119.991 120.400 0.108 0.000 2.325 73 D HA 0.016 4.656 4.640 0.000 0.000 0.237 73 D C -0.101 176.169 176.300 -0.051 0.000 1.328 73 D CA 0.310 54.366 54.000 0.094 0.000 0.918 73 D CB 0.460 41.330 40.800 0.117 0.000 1.156 73 D HN 0.140 nan 8.370 nan 0.000 0.485 74 F N 0.181 119.861 119.950 -0.450 0.000 2.963 74 F HA 0.160 4.687 4.527 0.000 0.000 0.321 74 F C -0.001 175.543 175.800 -0.425 0.000 1.234 74 F CA -0.534 57.026 58.000 -0.734 0.000 1.296 74 F CB 0.062 37.892 39.000 -1.950 0.000 0.981 74 F HN -0.090 nan 8.300 nan 0.000 0.507 75 V N 1.896 121.723 119.914 -0.145 0.000 2.886 75 V HA -0.186 3.934 4.120 0.000 0.000 0.294 75 V C 0.289 176.373 176.094 -0.016 0.000 1.219 75 V CA 0.477 62.740 62.300 -0.061 0.000 1.334 75 V CB -0.406 31.364 31.823 -0.089 0.000 0.828 75 V HN 0.004 nan 8.190 nan 0.000 0.480 76 V N 6.718 126.671 119.914 0.065 0.000 2.448 76 V HA 0.480 4.600 4.120 0.000 0.000 0.295 76 V C -0.047 176.093 176.094 0.076 0.000 1.025 76 V CA -0.533 61.830 62.300 0.106 0.000 0.859 76 V CB 1.874 33.756 31.823 0.098 0.000 0.988 76 V HN 0.581 nan 8.190 nan 0.000 0.431 77 V N 5.549 125.536 119.914 0.121 0.000 2.667 77 V HA 0.756 4.876 4.120 0.000 0.000 0.308 77 V C -0.147 176.066 176.094 0.198 0.000 1.048 77 V CA -0.462 61.903 62.300 0.108 0.000 0.928 77 V CB 2.113 33.967 31.823 0.052 0.000 1.004 77 V HN 0.786 nan 8.190 nan 0.000 0.444 78 V N 0.520 120.519 119.914 0.141 0.000 3.160 78 V HA 0.614 4.734 4.120 0.000 0.000 0.310 78 V C 0.122 176.279 176.094 0.106 0.000 1.181 78 V CA -1.070 61.321 62.300 0.153 0.000 1.047 78 V CB 1.586 33.487 31.823 0.130 0.000 1.068 78 V HN 0.898 nan 8.190 nan 0.000 0.441 79 N N -0.179 118.582 118.700 0.102 0.000 2.727 79 N HA -0.254 4.486 4.740 0.000 0.000 0.249 79 N C 1.277 176.829 175.510 0.069 0.000 1.048 79 N CA 0.503 53.598 53.050 0.076 0.000 0.714 79 N CB -0.505 38.017 38.487 0.059 0.000 0.959 79 N HN 1.167 nan 8.380 nan 0.000 0.544 80 A N 1.445 124.313 122.820 0.081 0.000 1.851 80 A HA -0.247 4.073 4.320 0.000 0.000 0.216 80 A C 1.825 179.443 177.584 0.057 0.000 1.195 80 A CA 2.239 54.316 52.037 0.067 0.000 0.622 80 A CB -0.511 18.531 19.000 0.070 0.000 0.831 80 A HN 0.620 nan 8.150 nan 0.000 0.444 81 D N 0.147 120.582 120.400 0.059 0.000 2.347 81 D HA -0.221 4.419 4.640 0.000 0.000 0.208 81 D C 1.225 177.546 176.300 0.035 0.000 0.994 81 D CA 1.782 55.809 54.000 0.046 0.000 0.924 81 D CB -0.458 40.369 40.800 0.044 0.000 0.892 81 D HN 0.595 nan 8.370 nan 0.000 0.471 82 K N -0.050 120.372 120.400 0.037 0.000 2.387 82 K HA 0.197 4.517 4.320 0.000 0.000 0.198 82 K C 0.281 176.897 176.600 0.026 0.000 1.022 82 K CA -0.284 56.020 56.287 0.029 0.000 1.128 82 K CB 0.346 32.864 32.500 0.030 0.000 0.853 82 K HN 0.303 nan 8.250 nan 0.000 0.523 83 I N 2.820 123.408 120.570 0.030 0.000 2.664 83 I HA -0.028 4.142 4.170 0.000 0.000 0.284 83 I C 0.615 176.745 176.117 0.023 0.000 1.154 83 I CA -0.139 61.179 61.300 0.029 0.000 1.402 83 I CB -0.049 37.973 38.000 0.037 0.000 1.395 83 I HN -0.084 nan 8.210 nan 0.000 0.545 84 R N 4.502 125.014 120.500 0.020 0.000 2.734 84 R HA 0.399 4.739 4.340 0.000 0.000 0.266 84 R C -0.465 175.846 176.300 0.017 0.000 1.044 84 R CA -0.237 55.872 56.100 0.015 0.000 1.128 84 R CB 1.282 31.590 30.300 0.013 0.000 1.010 84 R HN 0.553 nan 8.270 nan 0.000 0.461 85 V N 1.617 121.539 119.914 0.013 0.000 2.817 85 V HA 0.183 4.303 4.120 0.000 0.000 0.303 85 V C 0.248 176.348 176.094 0.010 0.000 1.151 85 V CA -0.483 61.826 62.300 0.015 0.000 0.929 85 V CB 2.187 34.021 31.823 0.018 0.000 1.030 85 V HN 1.043 nan 8.190 nan 0.000 0.427 86 T N 4.211 118.772 114.554 0.012 0.000 2.698 86 T HA 0.641 4.991 4.350 0.000 0.000 0.295 86 T C 0.978 175.682 174.700 0.007 0.000 1.007 86 T CA 1.096 63.202 62.100 0.009 0.000 0.980 86 T CB 0.833 69.707 68.868 0.009 0.000 1.036 86 T HN 2.627 nan 8.240 nan 0.000 0.526 87 G N 1.015 109.818 108.800 0.005 0.000 2.606 87 G HA2 -0.276 3.684 3.960 0.000 0.000 0.285 87 G HA3 -0.276 3.684 3.960 0.000 0.000 0.285 87 G C 0.455 175.354 174.900 -0.001 0.000 1.311 87 G CA 0.465 45.567 45.100 0.003 0.000 0.922 87 G HN 0.955 nan 8.290 nan 0.000 0.559 88 K N 0.698 121.097 120.400 -0.002 0.000 2.525 88 K HA 0.022 4.342 4.320 0.000 0.000 0.192 88 K C 2.290 178.882 176.600 -0.013 0.000 1.029 88 K CA 0.632 56.915 56.287 -0.007 0.000 1.029 88 K CB -0.011 32.485 32.500 -0.007 0.000 0.814 88 K HN 0.377 nan 8.250 nan 0.000 0.503 89 K N 1.323 121.718 120.400 -0.008 0.000 1.989 89 K HA -0.269 4.051 4.320 0.000 0.000 0.230 89 K C 1.911 178.488 176.600 -0.039 0.000 0.983 89 K CA 1.722 58.001 56.287 -0.014 0.000 1.003 89 K CB -1.213 31.285 32.500 -0.004 0.000 0.756 89 K HN 0.065 nan 8.250 nan 0.000 0.465 90 L N 1.286 122.482 121.223 -0.044 0.000 2.125 90 L HA -0.317 4.023 4.340 0.000 0.000 0.234 90 L C 2.517 179.342 176.870 -0.074 0.000 1.110 90 L CA 2.435 57.235 54.840 -0.067 0.000 0.832 90 L CB -0.723 41.307 42.059 -0.048 0.000 0.922 90 L HN 0.423 nan 8.230 nan 0.000 0.449 91 E N -1.513 118.657 120.200 -0.050 0.000 2.033 91 E HA -0.225 4.125 4.350 0.000 0.000 0.189 91 E C 2.166 178.739 176.600 -0.044 0.000 0.979 91 E CA 0.953 57.326 56.400 -0.045 0.000 0.802 91 E CB -0.333 29.350 29.700 -0.029 0.000 0.763 91 E HN 0.549 nan 8.360 nan 0.000 0.449 92 Q N 2.019 121.800 119.800 -0.032 0.000 2.079 92 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 92 Q C 0.738 176.727 176.000 -0.018 0.000 0.974 92 Q CA 0.918 56.709 55.803 -0.019 0.000 0.840 92 Q CB 0.022 28.755 28.738 -0.008 0.000 0.898 92 Q HN -0.053 nan 8.270 nan 0.000 0.430 93 K N 1.178 121.559 120.400 -0.031 0.000 2.349 93 K HA 0.236 4.556 4.320 0.000 0.000 0.288 93 K C -1.050 175.517 176.600 -0.054 0.000 1.058 93 K CA -0.082 56.197 56.287 -0.013 0.000 0.953 93 K CB 0.411 32.914 32.500 0.005 0.000 0.997 93 K HN 0.080 nan 8.250 nan 0.000 0.477 94 I N 4.625 125.216 120.570 0.037 0.000 2.412 94 I HA 0.214 4.384 4.170 0.000 0.000 0.296 94 I C -0.821 175.457 176.117 0.269 0.000 0.987 94 I CA -1.022 60.314 61.300 0.060 0.000 1.180 94 I CB 1.088 39.119 38.000 0.052 0.000 1.340 94 I HN 0.488 nan 8.210 nan 0.000 0.455 95 Y N 3.746 124.020 120.300 -0.043 0.000 2.369 95 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 95 Y C 0.362 176.253 175.900 -0.015 0.000 0.961 95 Y CA -1.518 56.539 58.100 -0.073 0.000 1.186 95 Y CB 1.089 39.452 38.460 -0.161 0.000 1.139 95 Y HN 0.476 nan 8.280 nan 0.000 0.494 96 T N 4.641 119.276 114.554 0.134 0.000 2.884 96 T HA 0.378 4.728 4.350 0.000 0.000 0.298 96 T C 0.281 175.055 174.700 0.124 0.000 0.998 96 T CA -0.614 61.555 62.100 0.115 0.000 1.124 96 T CB 0.720 69.644 68.868 0.093 0.000 0.931 96 T HN 0.558 nan 8.240 nan 0.000 0.531 97 R N 2.505 123.085 120.500 0.134 0.000 2.680 97 R HA 0.193 4.533 4.340 0.000 0.000 0.278 97 R C -1.706 174.675 176.300 0.136 0.000 1.582 97 R CA -0.731 55.446 56.100 0.129 0.000 1.177 97 R CB 0.398 30.765 30.300 0.112 0.000 1.232 97 R HN 0.720 nan 8.270 nan 0.000 0.528 98 Y N 4.597 124.924 120.300 0.044 0.000 2.624 98 Y HA 0.171 4.721 4.550 0.000 0.000 0.354 98 Y C 0.189 176.121 175.900 0.053 0.000 1.051 98 Y CA -0.063 58.063 58.100 0.044 0.000 1.377 98 Y CB 0.411 38.890 38.460 0.033 0.000 1.168 98 Y HN 0.633 nan 8.280 nan 0.000 0.525 99 S N 2.773 118.214 115.700 -0.431 0.000 2.606 99 S HA 0.202 4.672 4.470 0.000 0.000 0.257 99 S C 1.495 175.596 174.600 -0.832 0.000 1.327 99 S CA -0.268 57.688 58.200 -0.407 0.000 0.984 99 S CB 0.879 63.973 63.200 -0.176 0.000 0.941 99 S HN 0.939 nan 8.310 nan 0.000 0.576 100 G N -0.746 107.892 108.800 -0.271 0.000 2.598 100 G HA2 0.140 4.100 3.960 0.000 0.000 0.215 100 G HA3 0.140 4.100 3.960 0.000 0.000 0.215 100 G C -0.060 174.730 174.900 -0.183 0.000 1.131 100 G CA 0.412 45.355 45.100 -0.261 0.000 0.785 100 G HN 0.607 nan 8.290 nan 0.000 0.539 101 Y N 0.007 120.195 120.300 -0.187 0.000 2.565 101 Y HA 0.474 5.024 4.550 0.000 0.000 0.325 101 Y C -1.933 174.002 175.900 0.058 0.000 1.221 101 Y CA -2.820 55.262 58.100 -0.031 0.000 1.316 101 Y CB 0.175 38.609 38.460 -0.043 0.000 1.404 101 Y HN -0.185 nan 8.280 nan 0.000 0.527 102 P HA 0.120 nan 4.420 nan 0.000 0.263 102 P C 0.160 177.554 177.300 0.158 0.000 1.195 102 P CA 0.940 64.137 63.100 0.161 0.000 0.762 102 P CB 0.112 31.884 31.700 0.120 0.000 0.799 103 G N 3.168 112.059 108.800 0.151 0.000 2.356 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.296 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.296 103 G C 0.975 175.956 174.900 0.135 0.000 1.022 103 G CA 0.118 45.295 45.100 0.128 0.000 0.961 103 G HN 0.821 nan 8.290 nan 0.000 0.510 104 G N -0.321 108.596 108.800 0.196 0.000 3.124 104 G HA2 0.351 4.311 3.960 0.000 0.000 0.212 104 G HA3 0.351 4.311 3.960 0.000 0.000 0.212 104 G C 1.673 176.673 174.900 0.167 0.000 1.181 104 G CA 0.762 45.923 45.100 0.102 0.000 0.803 104 G HN 1.012 nan 8.290 nan 0.000 0.529 105 L N -0.160 121.193 121.223 0.216 0.000 2.054 105 L HA -0.135 4.205 4.340 0.000 0.000 0.240 105 L C 1.305 178.264 176.870 0.150 0.000 1.107 105 L CA 1.636 56.590 54.840 0.189 0.000 0.833 105 L CB -1.498 40.628 42.059 0.112 0.000 0.929 105 L HN 0.193 nan 8.230 nan 0.000 0.447 106 K N 0.524 120.981 120.400 0.095 0.000 5.349 106 K HA -0.165 4.155 4.320 0.000 0.000 0.360 106 K C -0.852 175.798 176.600 0.084 0.000 0.960 106 K CA 0.903 57.235 56.287 0.074 0.000 1.134 106 K CB -0.768 31.769 32.500 0.061 0.000 1.782 106 K HN 0.615 nan 8.250 nan 0.000 0.408 107 K N 3.421 123.862 120.400 0.069 0.000 2.211 107 K HA 0.407 4.727 4.320 0.000 0.000 0.275 107 K C -0.046 176.585 176.600 0.052 0.000 1.024 107 K CA -0.855 55.474 56.287 0.069 0.000 0.887 107 K CB 1.334 33.867 32.500 0.054 0.000 1.084 107 K HN 0.133 nan 8.250 nan 0.000 0.463 108 I N 5.075 125.684 120.570 0.064 0.000 2.439 108 I HA 0.250 4.420 4.170 0.000 0.000 0.285 108 I C -2.325 173.754 176.117 -0.063 0.000 1.021 108 I CA -3.163 58.150 61.300 0.022 0.000 1.091 108 I CB 1.406 39.443 38.000 0.062 0.000 1.242 108 I HN 0.406 nan 8.210 nan 0.000 0.439 109 P HA 0.142 nan 4.420 nan 0.000 0.274 109 P C 1.196 178.304 177.300 -0.320 0.000 1.231 109 P CA -0.421 62.577 63.100 -0.169 0.000 0.790 109 P CB 1.654 33.293 31.700 -0.101 0.000 0.951 110 L N 1.751 122.727 121.223 -0.412 0.000 2.081 110 L HA -0.248 4.092 4.340 0.000 0.000 0.212 110 L C 2.087 178.783 176.870 -0.291 0.000 1.080 110 L CA 2.067 56.595 54.840 -0.519 0.000 0.754 110 L CB -0.308 41.542 42.059 -0.348 0.000 0.893 110 L HN 0.428 nan 8.230 nan 0.000 0.433 111 E N -0.450 119.642 120.200 -0.180 0.000 2.015 111 E HA -0.245 4.105 4.350 0.000 0.000 0.191 111 E C 2.144 178.683 176.600 -0.101 0.000 0.991 111 E CA 0.922 57.255 56.400 -0.112 0.000 0.802 111 E CB -0.183 29.468 29.700 -0.080 0.000 0.759 111 E HN 0.257 nan 8.360 nan 0.000 0.447 112 K N 0.338 120.678 120.400 -0.101 0.000 2.173 112 K HA -0.196 4.124 4.320 0.000 0.000 0.207 112 K C 2.075 178.630 176.600 -0.076 0.000 1.046 112 K CA 1.022 57.262 56.287 -0.079 0.000 0.929 112 K CB -0.103 32.357 32.500 -0.066 0.000 0.720 112 K HN 0.183 nan 8.250 nan 0.000 0.453 113 M N 0.477 120.021 119.600 -0.093 0.000 2.066 113 M HA -0.175 4.305 4.480 0.000 0.000 0.259 113 M C 2.351 178.650 176.300 -0.001 0.000 1.074 113 M CA 1.495 56.776 55.300 -0.032 0.000 1.114 113 M CB -0.920 31.619 32.600 -0.101 0.000 1.306 113 M HN 0.113 nan 8.290 nan 0.000 0.411 114 L N -0.334 120.874 121.223 -0.025 0.000 2.042 114 L HA -0.218 4.122 4.340 0.000 0.000 0.210 114 L C 2.704 179.563 176.870 -0.019 0.000 1.076 114 L CA 1.317 56.155 54.840 -0.003 0.000 0.749 114 L CB -1.034 41.018 42.059 -0.013 0.000 0.893 114 L HN 0.325 nan 8.230 nan 0.000 0.432 115 A N -0.700 122.094 122.820 -0.043 0.000 1.873 115 A HA -0.194 4.126 4.320 0.000 0.000 0.218 115 A C 1.803 179.341 177.584 -0.077 0.000 1.193 115 A CA 2.328 54.334 52.037 -0.051 0.000 0.629 115 A CB -0.774 18.192 19.000 -0.056 0.000 0.826 115 A HN 0.476 nan 8.150 nan 0.000 0.447 116 T N -1.537 112.940 114.554 -0.129 0.000 2.891 116 T HA 0.386 4.736 4.350 0.000 0.000 0.294 116 T C 0.234 174.808 174.700 -0.211 0.000 1.065 116 T CA 0.062 62.007 62.100 -0.260 0.000 0.936 116 T CB -0.109 68.495 68.868 -0.440 0.000 1.415 116 T HN 0.627 nan 8.240 nan 0.000 0.572 117 H N 0.508 119.595 119.070 0.028 0.000 3.241 117 H HA 0.143 4.699 4.556 0.000 0.000 0.236 117 H C -2.020 173.337 175.328 0.047 0.000 0.801 117 H CA -1.200 54.871 56.048 0.038 0.000 1.394 117 H CB -0.706 29.082 29.762 0.042 0.000 1.482 117 H HN 0.377 nan 8.280 nan 0.000 0.500 118 P HA -0.077 nan 4.420 nan 0.000 0.238 118 P C 1.025 178.393 177.300 0.112 0.000 1.183 118 P CA 0.470 63.637 63.100 0.112 0.000 0.813 118 P CB 0.598 32.339 31.700 0.070 0.000 0.944 119 E N 1.443 121.705 120.200 0.104 0.000 2.147 119 E HA -0.232 4.118 4.350 0.000 0.000 0.199 119 E C 1.926 178.580 176.600 0.090 0.000 1.005 119 E CA 1.095 57.536 56.400 0.067 0.000 0.810 119 E CB -1.034 28.679 29.700 0.022 0.000 0.736 119 E HN 0.153 nan 8.360 nan 0.000 0.460 120 R N 0.970 121.549 120.500 0.131 0.000 2.122 120 R HA -0.184 4.156 4.340 0.000 0.000 0.236 120 R C 2.782 179.215 176.300 0.221 0.000 1.129 120 R CA 2.504 58.713 56.100 0.182 0.000 0.925 120 R CB -1.131 29.296 30.300 0.211 0.000 0.850 120 R HN 0.304 nan 8.270 nan 0.000 0.431 121 V N -0.575 119.477 119.914 0.229 0.000 2.357 121 V HA -0.326 3.794 4.120 0.000 0.000 0.257 121 V C 2.074 178.283 176.094 0.192 0.000 1.082 121 V CA 2.097 64.555 62.300 0.263 0.000 1.078 121 V CB -0.959 30.979 31.823 0.192 0.000 0.663 121 V HN 0.287 nan 8.190 nan 0.000 0.455 122 L N 0.319 121.621 121.223 0.131 0.000 2.034 122 L HA -0.046 4.294 4.340 0.000 0.000 0.203 122 L C 2.906 179.821 176.870 0.074 0.000 1.074 122 L CA 2.429 57.318 54.840 0.081 0.000 0.748 122 L CB -0.924 41.160 42.059 0.042 0.000 0.905 122 L HN 0.504 nan 8.230 nan 0.000 0.439 123 E N -0.750 119.496 120.200 0.077 0.000 2.048 123 E HA -0.322 4.028 4.350 0.000 0.000 0.202 123 E C 1.780 178.510 176.600 0.217 0.000 1.021 123 E CA 1.397 57.864 56.400 0.112 0.000 0.825 123 E CB -0.477 29.342 29.700 0.198 0.000 0.756 123 E HN 0.491 nan 8.360 nan 0.000 0.454 124 H N -0.676 118.453 119.070 0.099 0.000 2.567 124 H HA 0.076 4.632 4.556 0.000 0.000 0.281 124 H C 0.712 176.023 175.328 -0.028 0.000 1.055 124 H CA 1.098 57.152 56.048 0.010 0.000 1.185 124 H CB 0.177 29.892 29.762 -0.079 0.000 1.325 124 H HN 0.220 nan 8.280 nan 0.000 0.622 125 A N -0.941 121.957 122.820 0.129 0.000 2.644 125 A HA 0.106 4.426 4.320 0.000 0.000 0.193 125 A C 2.019 179.634 177.584 0.051 0.000 1.464 125 A CA 0.399 52.483 52.037 0.080 0.000 1.095 125 A CB -0.096 18.954 19.000 0.084 0.000 1.405 125 A HN 0.163 nan 8.150 nan 0.000 0.558 126 V N -0.472 119.472 119.914 0.050 0.000 2.426 126 V HA -0.011 4.109 4.120 0.000 0.000 0.242 126 V C 2.190 178.333 176.094 0.081 0.000 1.036 126 V CA 1.899 64.207 62.300 0.012 0.000 1.044 126 V CB -1.126 30.643 31.823 -0.090 0.000 0.688 126 V HN 0.425 nan 8.190 nan 0.000 0.462 127 K N 1.701 122.240 120.400 0.232 0.000 2.107 127 K HA -0.206 4.114 4.320 0.000 0.000 0.211 127 K C 2.106 178.751 176.600 0.075 0.000 1.049 127 K CA 2.253 58.712 56.287 0.287 0.000 0.927 127 K CB -0.941 31.650 32.500 0.151 0.000 0.714 127 K HN 0.543 nan 8.250 nan 0.000 0.452 128 G N 0.397 109.217 108.800 0.033 0.000 2.432 128 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 128 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 128 G C 1.326 176.231 174.900 0.009 0.000 1.135 128 G CA 1.034 46.138 45.100 0.005 0.000 0.767 128 G HN 0.289 nan 8.290 nan 0.000 0.550 129 M N -0.013 119.595 119.600 0.014 0.000 2.465 129 M HA 0.352 4.832 4.480 0.000 0.000 0.249 129 M C 0.585 176.886 176.300 0.002 0.000 1.130 129 M CA 0.084 55.386 55.300 0.002 0.000 1.067 129 M CB -0.091 32.505 32.600 -0.006 0.000 1.394 129 M HN -0.019 nan 8.290 nan 0.000 0.483 130 L N 3.645 124.879 121.223 0.018 0.000 2.456 130 L HA 0.155 4.495 4.340 0.000 0.000 0.272 130 L C -1.561 175.320 176.870 0.018 0.000 1.189 130 L CA -1.419 53.435 54.840 0.024 0.000 0.846 130 L CB 0.009 42.104 42.059 0.060 0.000 1.111 130 L HN -0.027 nan 8.230 nan 0.000 0.475 131 P HA 0.076 nan 4.420 nan 0.000 0.274 131 P C -0.623 176.683 177.300 0.010 0.000 1.260 131 P CA -0.312 62.798 63.100 0.018 0.000 0.793 131 P CB 0.756 32.476 31.700 0.034 0.000 1.048 132 K N -0.353 120.048 120.400 0.002 0.000 2.323 132 K HA 0.195 4.515 4.320 0.000 0.000 0.197 132 K C 1.637 178.227 176.600 -0.016 0.000 1.043 132 K CA 0.432 56.712 56.287 -0.012 0.000 0.997 132 K CB -0.828 31.664 32.500 -0.015 0.000 0.807 132 K HN 0.518 nan 8.250 nan 0.000 0.497 133 G N 2.173 110.968 108.800 -0.007 0.000 2.379 133 G HA2 -0.023 3.937 3.960 0.000 0.000 0.287 133 G HA3 -0.023 3.937 3.960 0.000 0.000 0.287 133 G C -1.552 173.338 174.900 -0.016 0.000 1.422 133 G CA -0.595 44.499 45.100 -0.011 0.000 1.081 133 G HN -0.013 nan 8.290 nan 0.000 0.569 134 P HA 0.022 nan 4.420 nan 0.000 0.220 134 P C 2.053 179.348 177.300 -0.010 0.000 1.152 134 P CA 0.154 63.244 63.100 -0.017 0.000 0.812 134 P CB 0.104 31.794 31.700 -0.016 0.000 0.792 135 L N -0.003 121.217 121.223 -0.005 0.000 2.005 135 L HA 0.002 4.342 4.340 0.000 0.000 0.207 135 L C 2.440 179.318 176.870 0.013 0.000 1.072 135 L CA 2.325 57.166 54.840 0.002 0.000 0.744 135 L CB -1.614 40.448 42.059 0.004 0.000 0.895 135 L HN -0.026 nan 8.230 nan 0.000 0.433 136 G N 0.042 108.853 108.800 0.018 0.000 2.556 136 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 136 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 136 G C 1.547 176.470 174.900 0.039 0.000 1.156 136 G CA 1.319 46.436 45.100 0.028 0.000 0.766 136 G HN 0.530 nan 8.290 nan 0.000 0.583 137 R N -0.090 120.420 120.500 0.016 0.000 2.193 137 R HA 0.177 4.517 4.340 0.000 0.000 0.213 137 R C 2.433 178.755 176.300 0.036 0.000 1.055 137 R CA 0.650 56.763 56.100 0.020 0.000 0.995 137 R CB -0.372 29.903 30.300 -0.041 0.000 0.893 137 R HN 0.313 nan 8.270 nan 0.000 0.459 138 R N 1.654 122.161 120.500 0.012 0.000 2.080 138 R HA -0.061 4.279 4.340 0.000 0.000 0.236 138 R C 2.361 178.645 176.300 -0.027 0.000 1.137 138 R CA 1.388 57.486 56.100 -0.003 0.000 0.943 138 R CB -0.322 29.973 30.300 -0.008 0.000 0.846 138 R HN 0.174 nan 8.270 nan 0.000 0.431 139 L N -0.465 120.743 121.223 -0.025 0.000 2.013 139 L HA -0.227 4.114 4.340 0.000 0.000 0.212 139 L C 2.387 179.212 176.870 -0.074 0.000 1.073 139 L CA 1.512 56.309 54.840 -0.073 0.000 0.753 139 L CB -0.652 41.388 42.059 -0.031 0.000 0.890 139 L HN 0.249 nan 8.230 nan 0.000 0.432 140 F N 0.975 120.851 119.950 -0.124 0.000 2.307 140 F HA -0.226 4.301 4.527 0.000 0.000 0.301 140 F C 2.422 178.132 175.800 -0.151 0.000 1.076 140 F CA 1.466 59.390 58.000 -0.126 0.000 1.383 140 F CB -0.085 38.853 39.000 -0.103 0.000 1.055 140 F HN -0.064 nan 8.300 nan 0.000 0.526 141 K N -0.281 120.158 120.400 0.065 0.000 2.228 141 K HA -0.069 4.251 4.320 0.000 0.000 0.202 141 K C 2.089 178.530 176.600 -0.266 0.000 1.051 141 K CA 0.382 56.654 56.287 -0.025 0.000 0.960 141 K CB -0.014 32.495 32.500 0.014 0.000 0.743 141 K HN 0.187 nan 8.250 nan 0.000 0.458 142 R N 1.128 121.342 120.500 -0.478 0.000 2.070 142 R HA -0.045 4.295 4.340 0.000 0.000 0.233 142 R C 1.335 177.205 176.300 -0.716 0.000 1.137 142 R CA 0.366 55.866 56.100 -1.000 0.000 0.945 142 R CB -1.265 28.388 30.300 -1.078 0.000 0.845 142 R HN 0.173 nan 8.270 nan 0.000 0.430 143 L N 2.631 123.550 121.223 -0.508 0.000 2.578 143 L HA 0.018 4.358 4.340 0.000 0.000 0.279 143 L C -0.815 175.864 176.870 -0.318 0.000 1.227 143 L CA 0.761 55.359 54.840 -0.404 0.000 0.900 143 L CB -0.115 41.651 42.059 -0.487 0.000 1.144 143 L HN -0.036 nan 8.230 nan 0.000 0.496 144 K N 3.991 124.288 120.400 -0.172 0.000 2.541 144 K HA 0.649 4.969 4.320 0.000 0.000 0.250 144 K C -1.282 175.243 176.600 -0.125 0.000 0.950 144 K CA -0.371 55.856 56.287 -0.100 0.000 0.805 144 K CB 2.184 34.783 32.500 0.166 0.000 1.166 144 K HN 0.466 nan 8.250 nan 0.000 0.430 145 V N 4.520 124.176 119.914 -0.430 0.000 2.656 145 V HA 0.604 4.724 4.120 0.000 0.000 0.307 145 V C -1.413 174.263 176.094 -0.696 0.000 1.051 145 V CA -0.761 61.335 62.300 -0.341 0.000 0.893 145 V CB 1.309 33.027 31.823 -0.175 0.000 0.999 145 V HN 0.629 nan 8.190 nan 0.000 0.426 146 Y N 1.645 121.972 120.300 0.045 0.000 2.562 146 Y HA 0.788 5.338 4.550 0.000 0.000 0.345 146 Y C 0.148 176.079 175.900 0.052 0.000 1.045 146 Y CA -1.142 56.991 58.100 0.055 0.000 1.028 146 Y CB 1.972 40.470 38.460 0.064 0.000 1.297 146 Y HN 0.663 nan 8.280 nan 0.000 0.463 147 A N 0.863 123.804 122.820 0.202 0.000 2.260 147 A HA 0.820 5.140 4.320 0.000 0.000 0.314 147 A C 0.342 178.007 177.584 0.135 0.000 1.257 147 A CA 0.482 52.603 52.037 0.140 0.000 0.871 147 A CB 0.063 19.122 19.000 0.098 0.000 1.166 147 A HN 1.090 nan 8.150 nan 0.000 0.522 148 G N 2.139 111.005 108.800 0.110 0.000 3.554 148 G HA2 0.495 4.455 3.960 0.000 0.000 0.168 148 G HA3 0.495 4.455 3.960 0.000 0.000 0.168 148 G C -1.882 173.052 174.900 0.056 0.000 1.271 148 G CA 0.407 45.555 45.100 0.080 0.000 1.339 148 G HN 0.512 nan 8.290 nan 0.000 0.731 149 P HA 0.177 nan 4.420 nan 0.000 0.224 149 P C -0.522 176.758 177.300 -0.033 0.000 1.190 149 P CA 1.488 64.615 63.100 0.044 0.000 0.644 149 P CB -0.099 31.640 31.700 0.064 0.000 0.895 150 D N -3.534 116.804 120.400 -0.103 0.000 3.017 150 D HA -0.147 4.493 4.640 0.000 0.000 0.220 150 D C 0.495 176.479 176.300 -0.527 0.000 1.141 150 D CA 0.582 54.441 54.000 -0.234 0.000 0.848 150 D CB -2.292 38.463 40.800 -0.075 0.000 1.102 150 D HN 0.618 nan 8.370 nan 0.000 0.427 151 H N -1.302 117.397 119.070 -0.618 0.000 2.948 151 H HA 0.208 4.764 4.556 0.000 0.000 0.351 151 H C -2.452 172.387 175.328 -0.814 0.000 1.079 151 H CA -1.097 54.383 56.048 -0.946 0.000 1.407 151 H CB 0.169 29.471 29.762 -0.766 0.000 1.373 151 H HN -0.142 nan 8.280 nan 0.000 0.605 152 P HA -0.075 nan 4.420 nan 0.000 0.243 152 P C -0.079 177.136 177.300 -0.142 0.000 1.134 152 P CA 0.534 63.475 63.100 -0.266 0.000 1.109 152 P CB -0.700 30.982 31.700 -0.031 0.000 1.140 153 H N 2.596 121.474 119.070 -0.321 0.000 2.972 153 H HA -0.016 4.540 4.556 0.000 0.000 0.343 153 H C 1.016 176.303 175.328 -0.068 0.000 1.054 153 H CA 0.492 56.448 56.048 -0.153 0.000 1.412 153 H CB 1.210 30.830 29.762 -0.237 0.000 1.385 153 H HN 0.519 nan 8.280 nan 0.000 0.600 154 Q N 1.157 120.982 119.800 0.041 0.000 2.288 154 Q HA 0.259 4.599 4.340 0.000 0.000 0.213 154 Q C -0.227 175.691 176.000 -0.136 0.000 0.724 154 Q CA 0.696 56.445 55.803 -0.091 0.000 0.902 154 Q CB 0.857 29.460 28.738 -0.224 0.000 1.286 154 Q HN 0.725 nan 8.270 nan 0.000 0.458 155 A N 0.372 123.103 122.820 -0.147 0.000 3.408 155 A HA 0.192 4.512 4.320 0.000 0.000 0.065 155 A C -1.103 176.385 177.584 -0.161 0.000 1.350 155 A CA -0.357 51.575 52.037 -0.174 0.000 1.613 155 A CB -0.337 18.496 19.000 -0.278 0.000 1.491 155 A HN 0.162 nan 8.150 nan 0.000 0.660 156 Q N 0.195 119.840 119.800 -0.259 0.000 2.726 156 Q HA 0.304 4.644 4.340 0.000 0.000 0.242 156 Q C 0.668 176.626 176.000 -0.069 0.000 1.130 156 Q CA 1.366 57.087 55.803 -0.135 0.000 1.031 156 Q CB 0.298 28.971 28.738 -0.110 0.000 1.326 156 Q HN 0.882 nan 8.270 nan 0.000 0.572 157 R N -0.947 119.577 120.500 0.041 0.000 2.511 157 R HA 0.007 4.347 4.340 0.000 0.000 0.039 157 R C -2.362 173.978 176.300 0.066 0.000 0.503 157 R CA -0.279 55.852 56.100 0.052 0.000 0.791 157 R CB -0.397 29.943 30.300 0.068 0.000 0.854 157 R HN 0.370 nan 8.270 nan 0.000 0.578 158 P HA -0.113 nan 4.420 nan 0.000 0.247 158 P C -0.211 177.116 177.300 0.044 0.000 1.141 158 P CA 0.862 63.994 63.100 0.053 0.000 0.858 158 P CB 0.163 31.896 31.700 0.055 0.000 0.804 159 E N 3.023 123.246 120.200 0.039 0.000 2.485 159 E HA -0.088 4.262 4.350 0.000 0.000 0.266 159 E C 0.494 177.105 176.600 0.018 0.000 1.090 159 E CA 0.378 56.798 56.400 0.032 0.000 0.987 159 E CB 0.477 30.198 29.700 0.034 0.000 0.974 159 E HN 0.134 nan 8.360 nan 0.000 0.455 160 K N 1.027 121.434 120.400 0.011 0.000 1.728 160 K HA 0.629 4.949 4.320 0.000 0.000 0.279 160 K C -0.811 175.789 176.600 -0.001 0.000 0.920 160 K CA -0.458 55.827 56.287 -0.003 0.000 0.809 160 K CB 0.237 32.725 32.500 -0.019 0.000 2.860 160 K HN 0.578 nan 8.250 nan 0.000 1.027 161 L N 0.000 121.218 121.223 -0.008 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 161 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502