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 3bj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKDKDAV KALWGKIADK AEEIGADALG RMLAVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVNKHG KTIMGGLVDA VASIDDLNAG LLALSELHAF TLRVDPANFK DATA SEQUENCE ILSHCILVQL AVKFPKDFTP EVHLSYDKFF SAVARALAEK YR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 L N 3.061 124.285 121.223 0.001 0.000 2.331 2 L HA 0.474 4.815 4.340 0.002 0.000 0.278 2 L C 1.131 177.998 176.870 -0.005 0.000 1.106 2 L CA -0.427 54.417 54.840 0.006 0.000 0.824 2 L CB 0.816 42.887 42.059 0.020 0.000 1.142 2 L HN 0.817 nan 8.230 nan 0.000 0.443 3 S N 1.330 117.025 115.700 -0.008 0.000 2.608 3 S HA 0.146 4.617 4.470 0.002 0.000 0.261 3 S C 1.154 175.743 174.600 -0.019 0.000 1.314 3 S CA -0.516 57.676 58.200 -0.014 0.000 0.992 3 S CB 1.336 64.526 63.200 -0.016 0.000 0.935 3 S HN 0.594 nan 8.310 nan 0.000 0.564 4 S N 0.815 116.503 115.700 -0.021 0.000 2.368 4 S HA -0.135 4.336 4.470 0.002 0.000 0.225 4 S C 1.893 176.475 174.600 -0.030 0.000 1.030 4 S CA 1.340 59.525 58.200 -0.025 0.000 0.999 4 S CB -0.563 62.623 63.200 -0.022 0.000 0.844 4 S HN 0.798 nan 8.310 nan 0.000 0.459 5 K N 1.273 121.656 120.400 -0.028 0.000 2.044 5 K HA -0.233 4.088 4.320 0.002 0.000 0.210 5 K C 1.306 177.881 176.600 -0.041 0.000 1.049 5 K CA 1.952 58.219 56.287 -0.034 0.000 0.927 5 K CB -0.406 32.074 32.500 -0.033 0.000 0.713 5 K HN 0.262 nan 8.250 nan 0.000 0.443 6 D N 0.835 121.214 120.400 -0.035 0.000 2.084 6 D HA -0.145 4.496 4.640 0.002 0.000 0.194 6 D C 1.957 178.229 176.300 -0.046 0.000 0.990 6 D CA 1.352 55.333 54.000 -0.033 0.000 0.826 6 D CB -0.130 40.665 40.800 -0.008 0.000 0.971 6 D HN 0.320 nan 8.370 nan 0.000 0.453 7 K N 0.555 120.924 120.400 -0.051 0.000 2.113 7 K HA -0.160 4.161 4.320 0.002 0.000 0.208 7 K C 1.838 178.381 176.600 -0.095 0.000 1.047 7 K CA 1.119 57.355 56.287 -0.084 0.000 0.928 7 K CB -0.009 32.454 32.500 -0.062 0.000 0.716 7 K HN 0.116 nan 8.250 nan 0.000 0.446 8 D N 0.516 120.878 120.400 -0.063 0.000 2.123 8 D HA -0.088 4.554 4.640 0.002 0.000 0.200 8 D C 1.817 178.090 176.300 -0.044 0.000 0.976 8 D CA 1.211 55.179 54.000 -0.052 0.000 0.831 8 D CB 0.126 40.902 40.800 -0.039 0.000 0.974 8 D HN 0.160 nan 8.370 nan 0.000 0.469 9 A N 0.401 123.199 122.820 -0.036 0.000 1.930 9 A HA -0.084 4.237 4.320 0.002 0.000 0.217 9 A C 2.604 180.235 177.584 0.078 0.000 1.175 9 A CA 1.247 53.286 52.037 0.004 0.000 0.627 9 A CB -0.663 18.306 19.000 -0.051 0.000 0.815 9 A HN 0.208 nan 8.150 nan 0.000 0.443 10 V N 0.147 120.054 119.914 -0.012 0.000 2.358 10 V HA -0.240 3.882 4.120 0.002 0.000 0.246 10 V C 2.412 178.393 176.094 -0.189 0.000 1.047 10 V CA 2.284 64.489 62.300 -0.158 0.000 1.035 10 V CB -0.616 30.914 31.823 -0.488 0.000 0.658 10 V HN 0.544 nan 8.190 nan 0.000 0.452 11 K N 0.320 120.622 120.400 -0.163 0.000 2.097 11 K HA -0.080 4.241 4.320 0.002 0.000 0.205 11 K C 2.296 178.882 176.600 -0.025 0.000 1.050 11 K CA 1.365 57.593 56.287 -0.098 0.000 0.938 11 K CB -0.381 32.061 32.500 -0.096 0.000 0.718 11 K HN 0.466 nan 8.250 nan 0.000 0.442 12 A N 1.628 124.429 122.820 -0.032 0.000 1.877 12 A HA -0.163 4.158 4.320 0.002 0.000 0.216 12 A C 2.132 179.676 177.584 -0.066 0.000 1.186 12 A CA 1.177 53.194 52.037 -0.033 0.000 0.620 12 A CB -0.603 18.383 19.000 -0.024 0.000 0.822 12 A HN 0.240 nan 8.150 nan 0.000 0.443 13 L N -1.086 120.097 121.223 -0.067 0.000 2.013 13 L HA -0.178 4.163 4.340 0.002 0.000 0.212 13 L C 2.324 179.067 176.870 -0.212 0.000 1.073 13 L CA 2.053 56.773 54.840 -0.199 0.000 0.753 13 L CB -0.705 41.182 42.059 -0.287 0.000 0.890 13 L HN 0.649 nan 8.230 nan 0.000 0.432 14 W N 0.154 121.281 121.300 -0.288 0.000 2.363 14 W HA -0.133 4.528 4.660 0.002 0.000 0.296 14 W C 2.170 178.584 176.519 -0.174 0.000 1.212 14 W CA 1.408 58.615 57.345 -0.230 0.000 1.260 14 W CB -0.541 28.784 29.460 -0.225 0.000 1.131 14 W HN 0.430 nan 8.180 nan 0.000 0.530 15 G N 0.696 109.496 108.800 0.001 0.000 2.476 15 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 15 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 15 G C 1.551 176.379 174.900 -0.120 0.000 1.164 15 G CA 1.096 46.168 45.100 -0.047 0.000 0.768 15 G HN 0.215 nan 8.290 nan 0.000 0.560 16 K N 0.165 120.446 120.400 -0.198 0.000 2.148 16 K HA -0.007 4.314 4.320 0.002 0.000 0.204 16 K C 2.517 178.937 176.600 -0.300 0.000 1.050 16 K CA 1.313 57.445 56.287 -0.258 0.000 0.942 16 K CB -0.239 32.024 32.500 -0.395 0.000 0.724 16 K HN 0.641 nan 8.250 nan 0.000 0.446 17 I N -2.305 118.002 120.570 -0.439 0.000 2.617 17 I HA 0.012 4.183 4.170 0.002 0.000 0.256 17 I C 2.229 178.226 176.117 -0.200 0.000 1.167 17 I CA 0.815 61.918 61.300 -0.328 0.000 1.469 17 I CB -0.368 37.298 38.000 -0.557 0.000 1.098 17 I HN -0.099 nan 8.210 nan 0.000 0.436 18 A N 2.099 124.787 122.820 -0.220 0.000 1.916 18 A HA -0.473 3.848 4.320 0.002 0.000 0.224 18 A C 1.934 179.466 177.584 -0.087 0.000 1.366 18 A CA 3.023 54.972 52.037 -0.148 0.000 0.692 18 A CB -1.636 17.321 19.000 -0.073 0.000 0.841 18 A HN 0.684 nan 8.150 nan 0.000 0.480 19 D N -0.407 119.965 120.400 -0.046 0.000 2.303 19 D HA -0.237 4.404 4.640 0.002 0.000 0.190 19 D C 1.605 177.888 176.300 -0.029 0.000 1.011 19 D CA 2.384 56.371 54.000 -0.022 0.000 0.860 19 D CB -0.047 40.754 40.800 0.002 0.000 0.961 19 D HN 0.598 nan 8.370 nan 0.000 0.453 20 K N -0.108 120.275 120.400 -0.028 0.000 2.446 20 K HA 0.383 4.705 4.320 0.002 0.000 0.203 20 K C 1.584 178.150 176.600 -0.056 0.000 1.027 20 K CA 0.490 56.761 56.287 -0.028 0.000 1.166 20 K CB 0.566 33.065 32.500 -0.002 0.000 0.869 20 K HN 0.187 nan 8.250 nan 0.000 0.504 21 A N 2.634 125.395 122.820 -0.098 0.000 1.892 21 A HA -0.221 4.100 4.320 0.002 0.000 0.218 21 A C 1.984 179.535 177.584 -0.055 0.000 1.188 21 A CA 1.559 53.517 52.037 -0.132 0.000 0.631 21 A CB -0.223 18.691 19.000 -0.142 0.000 0.822 21 A HN 0.371 nan 8.150 nan 0.000 0.447 22 E N -0.154 120.029 120.200 -0.029 0.000 2.077 22 E HA -0.237 4.114 4.350 0.002 0.000 0.193 22 E C 1.901 178.490 176.600 -0.018 0.000 0.989 22 E CA 1.579 57.972 56.400 -0.012 0.000 0.800 22 E CB -0.458 29.237 29.700 -0.008 0.000 0.746 22 E HN 0.857 nan 8.360 nan 0.000 0.452 23 E N 1.602 121.787 120.200 -0.025 0.000 2.028 23 E HA -0.133 4.218 4.350 0.002 0.000 0.191 23 E C 2.147 178.732 176.600 -0.025 0.000 0.988 23 E CA 0.978 57.362 56.400 -0.026 0.000 0.799 23 E CB -0.442 29.241 29.700 -0.029 0.000 0.755 23 E HN 0.252 nan 8.360 nan 0.000 0.447 24 I N 0.791 121.344 120.570 -0.028 0.000 2.194 24 I HA -0.219 3.953 4.170 0.002 0.000 0.246 24 I C 2.452 178.564 176.117 -0.009 0.000 1.093 24 I CA 1.463 62.750 61.300 -0.022 0.000 1.355 24 I CB -0.685 37.293 38.000 -0.037 0.000 1.046 24 I HN 0.345 nan 8.210 nan 0.000 0.413 25 G N 0.305 109.102 108.800 -0.004 0.000 2.418 25 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 25 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 25 G C 1.859 176.759 174.900 0.000 0.000 1.158 25 G CA 0.855 45.963 45.100 0.014 0.000 0.771 25 G HN 0.502 nan 8.290 nan 0.000 0.545 26 A N 1.221 124.036 122.820 -0.008 0.000 1.851 26 A HA -0.103 4.219 4.320 0.002 0.000 0.216 26 A C 2.107 179.688 177.584 -0.004 0.000 1.195 26 A CA 2.059 54.090 52.037 -0.010 0.000 0.622 26 A CB -0.592 18.397 19.000 -0.018 0.000 0.831 26 A HN 0.321 nan 8.150 nan 0.000 0.444 27 D N -0.171 120.223 120.400 -0.010 0.000 2.144 27 D HA -0.048 4.593 4.640 0.002 0.000 0.200 27 D C 2.237 178.535 176.300 -0.003 0.000 0.978 27 D CA 1.399 55.393 54.000 -0.010 0.000 0.833 27 D CB -0.234 40.553 40.800 -0.022 0.000 0.961 27 D HN 0.444 nan 8.370 nan 0.000 0.470 28 A N 1.206 124.025 122.820 -0.002 0.000 1.930 28 A HA -0.131 4.191 4.320 0.002 0.000 0.217 28 A C 2.180 179.776 177.584 0.020 0.000 1.175 28 A CA 0.815 52.854 52.037 0.003 0.000 0.627 28 A CB -0.562 18.440 19.000 0.003 0.000 0.815 28 A HN 0.232 nan 8.150 nan 0.000 0.443 29 L N 0.087 121.321 121.223 0.018 0.000 2.093 29 L HA 0.056 4.397 4.340 0.002 0.000 0.208 29 L C 2.240 179.126 176.870 0.027 0.000 1.085 29 L CA 2.287 57.138 54.840 0.018 0.000 0.755 29 L CB -1.019 41.045 42.059 0.009 0.000 0.904 29 L HN 0.243 nan 8.230 nan 0.000 0.435 30 G N -0.604 108.213 108.800 0.029 0.000 2.422 30 G HA2 -0.227 3.735 3.960 0.002 0.000 0.218 30 G HA3 -0.227 3.735 3.960 0.002 0.000 0.218 30 G C 1.711 176.637 174.900 0.043 0.000 1.146 30 G CA 0.711 45.832 45.100 0.035 0.000 0.769 30 G HN 0.407 nan 8.290 nan 0.000 0.547 31 R N -0.615 119.910 120.500 0.042 0.000 2.083 31 R HA -0.024 4.317 4.340 0.002 0.000 0.237 31 R C 2.578 178.959 176.300 0.136 0.000 1.137 31 R CA 1.627 57.764 56.100 0.062 0.000 0.951 31 R CB -0.471 29.857 30.300 0.046 0.000 0.851 31 R HN 0.403 nan 8.270 nan 0.000 0.434 32 M N 0.940 120.637 119.600 0.160 0.000 2.065 32 M HA -0.218 4.263 4.480 0.002 0.000 0.259 32 M C 2.083 178.527 176.300 0.241 0.000 1.069 32 M CA 1.803 57.256 55.300 0.256 0.000 1.110 32 M CB -0.121 32.574 32.600 0.158 0.000 1.328 32 M HN 0.133 nan 8.290 nan 0.000 0.405 33 L N -0.128 121.180 121.223 0.142 0.000 2.079 33 L HA -0.192 4.149 4.340 0.002 0.000 0.210 33 L C 2.682 179.613 176.870 0.100 0.000 1.081 33 L CA 1.336 56.250 54.840 0.122 0.000 0.752 33 L CB -0.956 41.148 42.059 0.074 0.000 0.896 33 L HN 0.446 nan 8.230 nan 0.000 0.433 34 A N -0.635 122.228 122.820 0.072 0.000 1.878 34 A HA -0.050 4.271 4.320 0.002 0.000 0.213 34 A C 2.206 179.782 177.584 -0.012 0.000 1.192 34 A CA 1.178 53.233 52.037 0.029 0.000 0.619 34 A CB -0.566 18.443 19.000 0.014 0.000 0.837 34 A HN 0.163 nan 8.150 nan 0.000 0.446 35 V N -1.919 117.976 119.914 -0.032 0.000 2.719 35 V HA -0.084 4.037 4.120 0.002 0.000 0.252 35 V C 0.343 176.134 176.094 -0.505 0.000 1.065 35 V CA 0.953 63.094 62.300 -0.264 0.000 1.086 35 V CB -0.904 30.741 31.823 -0.298 0.000 0.700 35 V HN 0.593 nan 8.190 nan 0.000 0.467 36 Y N 0.123 120.459 120.300 0.060 0.000 2.662 36 Y HA 0.379 4.930 4.550 0.002 0.000 0.358 36 Y C -1.850 174.093 175.900 0.072 0.000 1.041 36 Y CA -2.113 56.026 58.100 0.066 0.000 1.184 36 Y CB 0.882 39.389 38.460 0.079 0.000 1.114 36 Y HN 0.077 nan 8.280 nan 0.000 0.650 37 P HA -0.210 nan 4.420 nan 0.000 0.225 37 P C 1.091 178.459 177.300 0.113 0.000 1.148 37 P CA 1.168 64.333 63.100 0.109 0.000 0.779 37 P CB 0.389 32.121 31.700 0.054 0.000 0.780 38 Q N 0.669 120.545 119.800 0.126 0.000 2.376 38 Q HA -0.155 4.186 4.340 0.002 0.000 0.211 38 Q C 1.396 177.480 176.000 0.141 0.000 0.986 38 Q CA 2.290 58.156 55.803 0.105 0.000 0.886 38 Q CB -1.944 26.862 28.738 0.113 0.000 0.927 38 Q HN 0.341 nan 8.270 nan 0.000 0.457 39 T N -2.459 112.225 114.554 0.216 0.000 3.067 39 T HA 0.124 4.475 4.350 0.002 0.000 0.257 39 T C 1.603 176.508 174.700 0.342 0.000 1.105 39 T CA 0.267 62.569 62.100 0.337 0.000 1.104 39 T CB 0.118 69.199 68.868 0.354 0.000 0.925 39 T HN 0.248 nan 8.240 nan 0.000 0.498 40 K N 0.843 121.365 120.400 0.204 0.000 2.113 40 K HA -0.139 4.183 4.320 0.002 0.000 0.208 40 K C 2.539 179.147 176.600 0.012 0.000 1.047 40 K CA 1.684 58.056 56.287 0.141 0.000 0.928 40 K CB -0.645 31.896 32.500 0.068 0.000 0.716 40 K HN 0.373 nan 8.250 nan 0.000 0.446 41 T N 0.028 114.524 114.554 -0.098 0.000 2.778 41 T HA -0.195 4.156 4.350 0.002 0.000 0.269 41 T C 1.474 175.927 174.700 -0.411 0.000 1.050 41 T CA 1.401 63.336 62.100 -0.275 0.000 1.137 41 T CB -0.226 68.414 68.868 -0.380 0.000 0.860 41 T HN 0.244 nan 8.240 nan 0.000 0.468 42 Y N -0.588 119.502 120.300 -0.350 0.000 2.509 42 Y HA 0.185 4.736 4.550 0.002 0.000 0.293 42 Y C 1.255 176.628 175.900 -0.879 0.000 1.133 42 Y CA 0.486 58.188 58.100 -0.662 0.000 1.283 42 Y CB -0.040 37.837 38.460 -0.972 0.000 1.001 42 Y HN 0.325 nan 8.280 nan 0.000 0.555 43 F N -2.383 117.350 119.950 -0.362 0.000 2.729 43 F HA 0.166 4.694 4.527 0.002 0.000 0.315 43 F C 1.903 177.063 175.800 -1.067 0.000 1.102 43 F CA -0.043 57.281 58.000 -1.128 0.000 1.204 43 F CB -0.400 37.720 39.000 -1.466 0.000 1.052 43 F HN -0.116 nan 8.300 nan 0.000 0.551 44 S N -0.609 114.865 115.700 -0.377 0.000 2.500 44 S HA -0.238 4.233 4.470 0.002 0.000 0.239 44 S C 1.625 176.142 174.600 -0.137 0.000 0.989 44 S CA 1.466 59.548 58.200 -0.197 0.000 0.951 44 S CB -1.163 61.976 63.200 -0.101 0.000 0.759 44 S HN 0.687 nan 8.310 nan 0.000 0.523 45 H N -1.353 117.648 119.070 -0.116 0.000 2.495 45 H HA 0.201 4.759 4.556 0.002 0.000 0.287 45 H C 0.515 175.945 175.328 0.169 0.000 1.033 45 H CA 0.141 56.191 56.048 0.003 0.000 1.307 45 H CB -0.551 29.208 29.762 -0.004 0.000 1.401 45 H HN 0.393 nan 8.280 nan 0.000 0.555 46 W N 1.659 122.802 121.300 -0.262 0.000 2.034 46 W HA 0.271 4.932 4.660 0.002 0.000 0.357 46 W C 1.022 177.521 176.519 -0.033 0.000 1.326 46 W CA -0.829 56.458 57.345 -0.096 0.000 1.318 46 W CB 0.406 29.796 29.460 -0.118 0.000 1.193 46 W HN 0.086 nan 8.180 nan 0.000 0.620 47 K N 0.953 121.493 120.400 0.233 0.000 2.593 47 K HA 0.055 4.377 4.320 0.002 0.000 0.208 47 K C -0.739 175.933 176.600 0.121 0.000 1.051 47 K CA 0.168 56.538 56.287 0.138 0.000 1.111 47 K CB 0.129 32.686 32.500 0.095 0.000 0.849 47 K HN 0.305 nan 8.250 nan 0.000 0.479 48 D N 0.575 121.078 120.400 0.172 0.000 2.333 48 D HA 0.129 4.770 4.640 0.002 0.000 0.225 48 D C 0.307 176.747 176.300 0.233 0.000 1.345 48 D CA -0.248 53.835 54.000 0.138 0.000 0.971 48 D CB 0.923 41.768 40.800 0.075 0.000 1.451 48 D HN -0.048 nan 8.370 nan 0.000 0.561 49 L N 0.941 122.286 121.223 0.202 0.000 2.529 49 L HA 0.171 4.512 4.340 0.002 0.000 0.223 49 L C 1.101 178.059 176.870 0.147 0.000 1.113 49 L CA 0.188 55.164 54.840 0.227 0.000 0.861 49 L CB 0.269 42.402 42.059 0.124 0.000 1.012 49 L HN 0.209 nan 8.230 nan 0.000 0.461 50 S N 1.490 117.250 115.700 0.100 0.000 2.525 50 S HA 0.116 4.587 4.470 0.002 0.000 0.285 50 S C -2.065 172.568 174.600 0.054 0.000 1.283 50 S CA -1.260 56.977 58.200 0.063 0.000 1.072 50 S CB 0.429 63.655 63.200 0.043 0.000 0.867 50 S HN 0.002 nan 8.310 nan 0.000 0.492 51 P HA 0.217 nan 4.420 nan 0.000 0.269 51 P C 0.860 178.167 177.300 0.012 0.000 1.209 51 P CA 0.502 63.620 63.100 0.030 0.000 0.776 51 P CB 0.413 32.127 31.700 0.023 0.000 0.876 52 G N 1.071 109.872 108.800 0.001 0.000 2.217 52 G HA2 -0.226 3.736 3.960 0.002 0.000 0.246 52 G HA3 -0.226 3.736 3.960 0.002 0.000 0.246 52 G C 0.245 175.135 174.900 -0.017 0.000 0.990 52 G CA 0.295 45.389 45.100 -0.010 0.000 0.627 52 G HN 0.883 nan 8.290 nan 0.000 0.522 53 S N 0.434 116.125 115.700 -0.015 0.000 2.584 53 S HA 0.752 5.223 4.470 0.002 0.000 0.273 53 S C 1.699 176.255 174.600 -0.073 0.000 1.311 53 S CA 0.504 58.685 58.200 -0.030 0.000 1.034 53 S CB 1.848 65.042 63.200 -0.011 0.000 0.939 53 S HN 1.725 nan 8.310 nan 0.000 0.513 54 A N 3.060 125.828 122.820 -0.086 0.000 1.940 54 A HA -0.065 4.256 4.320 0.002 0.000 0.221 54 A C -0.392 177.054 177.584 -0.229 0.000 1.190 54 A CA 1.972 53.935 52.037 -0.123 0.000 0.647 54 A CB -2.280 16.659 19.000 -0.101 0.000 0.821 54 A HN 0.748 nan 8.150 nan 0.000 0.457 55 P HA -0.110 nan 4.420 nan 0.000 0.215 55 P C 1.662 178.466 177.300 -0.827 0.000 1.157 55 P CA 1.457 64.090 63.100 -0.778 0.000 0.868 55 P CB -0.165 30.970 31.700 -0.943 0.000 0.788 56 V N 0.117 119.779 119.914 -0.421 0.000 2.287 56 V HA -0.268 3.853 4.120 0.002 0.000 0.248 56 V C 2.223 178.260 176.094 -0.095 0.000 1.053 56 V CA 2.030 64.249 62.300 -0.134 0.000 1.027 56 V CB -1.272 30.563 31.823 0.019 0.000 0.646 56 V HN 0.130 nan 8.190 nan 0.000 0.447 57 N N 0.355 118.993 118.700 -0.105 0.000 2.018 57 N HA -0.214 4.527 4.740 0.002 0.000 0.196 57 N C 1.894 177.368 175.510 -0.061 0.000 1.043 57 N CA 1.714 54.723 53.050 -0.068 0.000 0.856 57 N CB -0.390 38.059 38.487 -0.064 0.000 1.042 57 N HN 0.361 nan 8.380 nan 0.000 0.423 58 K N -0.092 120.249 120.400 -0.098 0.000 2.097 58 K HA -0.128 4.193 4.320 0.002 0.000 0.206 58 K C 1.981 178.592 176.600 0.018 0.000 1.049 58 K CA 1.067 57.319 56.287 -0.058 0.000 0.933 58 K CB -0.255 32.182 32.500 -0.104 0.000 0.717 58 K HN 0.283 nan 8.250 nan 0.000 0.442 59 H N -1.085 117.910 119.070 -0.125 0.000 2.403 59 H HA 0.122 4.680 4.556 0.002 0.000 0.298 59 H C 1.775 177.149 175.328 0.076 0.000 1.059 59 H CA 1.632 57.693 56.048 0.021 0.000 1.363 59 H CB -0.413 29.408 29.762 0.099 0.000 1.410 59 H HN 0.232 nan 8.280 nan 0.000 0.528 60 G N 0.947 109.729 108.800 -0.030 0.000 2.469 60 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 60 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 60 G C 1.637 176.521 174.900 -0.027 0.000 1.150 60 G CA 0.894 45.963 45.100 -0.051 0.000 0.763 60 G HN 0.387 nan 8.290 nan 0.000 0.561 61 K N -0.597 119.800 120.400 -0.005 0.000 1.991 61 K HA -0.132 4.190 4.320 0.002 0.000 0.212 61 K C 2.696 179.321 176.600 0.041 0.000 1.049 61 K CA 1.707 58.007 56.287 0.022 0.000 0.932 61 K CB -0.661 31.854 32.500 0.025 0.000 0.717 61 K HN 0.307 nan 8.250 nan 0.000 0.441 62 T N 1.279 115.857 114.554 0.039 0.000 2.867 62 T HA -0.059 4.293 4.350 0.002 0.000 0.268 62 T C 1.851 176.587 174.700 0.061 0.000 1.057 62 T CA 0.583 62.728 62.100 0.076 0.000 1.136 62 T CB -0.039 68.916 68.868 0.145 0.000 0.874 62 T HN 0.056 nan 8.240 nan 0.000 0.466 63 I N 1.146 121.701 120.570 -0.025 0.000 2.142 63 I HA -0.137 4.035 4.170 0.002 0.000 0.240 63 I C 2.476 178.671 176.117 0.130 0.000 1.078 63 I CA 1.418 62.732 61.300 0.023 0.000 1.343 63 I CB -0.821 37.157 38.000 -0.037 0.000 1.046 63 I HN 0.360 nan 8.210 nan 0.000 0.405 64 M N 0.431 120.121 119.600 0.150 0.000 2.175 64 M HA -0.048 4.433 4.480 0.002 0.000 0.264 64 M C 2.424 178.883 176.300 0.265 0.000 1.063 64 M CA 1.461 56.923 55.300 0.270 0.000 1.119 64 M CB -1.803 30.907 32.600 0.182 0.000 1.377 64 M HN 0.264 nan 8.290 nan 0.000 0.415 65 G N 0.264 109.161 108.800 0.161 0.000 2.469 65 G HA2 -0.191 3.770 3.960 0.002 0.000 0.220 65 G HA3 -0.191 3.770 3.960 0.002 0.000 0.220 65 G C 1.571 176.541 174.900 0.117 0.000 1.136 65 G CA 1.238 46.417 45.100 0.132 0.000 0.759 65 G HN 0.552 nan 8.290 nan 0.000 0.562 66 G N 0.547 109.414 108.800 0.112 0.000 2.403 66 G HA2 -0.052 3.909 3.960 0.002 0.000 0.216 66 G HA3 -0.052 3.909 3.960 0.002 0.000 0.216 66 G C 1.798 176.722 174.900 0.039 0.000 1.154 66 G CA 0.618 45.762 45.100 0.073 0.000 0.784 66 G HN 0.430 nan 8.290 nan 0.000 0.538 67 L N 0.229 121.508 121.223 0.093 0.000 2.072 67 L HA -0.012 4.329 4.340 0.002 0.000 0.205 67 L C 2.899 179.636 176.870 -0.223 0.000 1.079 67 L CA 0.683 55.514 54.840 -0.015 0.000 0.752 67 L CB -0.487 41.649 42.059 0.128 0.000 0.906 67 L HN 0.189 nan 8.230 nan 0.000 0.436 68 V N -0.052 119.856 119.914 -0.010 0.000 2.343 68 V HA -0.313 3.808 4.120 0.002 0.000 0.247 68 V C 2.118 178.161 176.094 -0.085 0.000 1.051 68 V CA 2.553 64.817 62.300 -0.059 0.000 1.036 68 V CB -0.225 31.778 31.823 0.300 0.000 0.654 68 V HN 0.537 nan 8.190 nan 0.000 0.451 69 D N 0.481 120.868 120.400 -0.022 0.000 2.106 69 D HA -0.187 4.454 4.640 0.002 0.000 0.191 69 D C 2.143 178.401 176.300 -0.069 0.000 0.997 69 D CA 2.259 56.240 54.000 -0.031 0.000 0.834 69 D CB -0.460 40.336 40.800 -0.007 0.000 0.956 69 D HN 0.586 nan 8.370 nan 0.000 0.448 70 A N -0.095 122.673 122.820 -0.086 0.000 1.892 70 A HA -0.174 4.147 4.320 0.002 0.000 0.218 70 A C 2.632 180.181 177.584 -0.058 0.000 1.188 70 A CA 2.062 54.050 52.037 -0.082 0.000 0.631 70 A CB -1.016 17.918 19.000 -0.109 0.000 0.822 70 A HN 0.234 nan 8.150 nan 0.000 0.447 71 V N -0.137 119.658 119.914 -0.198 0.000 2.287 71 V HA -0.287 3.834 4.120 0.002 0.000 0.248 71 V C 3.071 179.052 176.094 -0.188 0.000 1.053 71 V CA 2.049 64.147 62.300 -0.337 0.000 1.027 71 V CB -1.368 30.052 31.823 -0.671 0.000 0.646 71 V HN 0.649 nan 8.190 nan 0.000 0.447 72 A N -0.778 121.961 122.820 -0.134 0.000 1.917 72 A HA -0.203 4.119 4.320 0.002 0.000 0.219 72 A C 2.125 179.671 177.584 -0.063 0.000 1.182 72 A CA 2.290 54.280 52.037 -0.078 0.000 0.633 72 A CB -0.471 18.500 19.000 -0.048 0.000 0.819 72 A HN 0.508 nan 8.150 nan 0.000 0.448 73 S N -0.815 114.849 115.700 -0.061 0.000 2.552 73 S HA 0.288 4.759 4.470 0.002 0.000 0.246 73 S C 1.008 175.582 174.600 -0.044 0.000 1.019 73 S CA -0.362 57.808 58.200 -0.049 0.000 1.045 73 S CB -0.215 62.956 63.200 -0.048 0.000 0.784 73 S HN 0.521 nan 8.310 nan 0.000 0.453 74 I N 1.329 121.873 120.570 -0.043 0.000 2.567 74 I HA -0.184 3.987 4.170 0.002 0.000 0.257 74 I C 1.128 177.232 176.117 -0.021 0.000 1.184 74 I CA 1.210 62.499 61.300 -0.017 0.000 1.451 74 I CB 0.160 38.135 38.000 -0.041 0.000 1.089 74 I HN 0.176 nan 8.210 nan 0.000 0.441 75 D N 0.380 120.761 120.400 -0.032 0.000 2.277 75 D HA -0.078 4.563 4.640 0.002 0.000 0.208 75 D C 0.344 176.626 176.300 -0.030 0.000 0.962 75 D CA 1.021 55.004 54.000 -0.029 0.000 0.865 75 D CB -0.004 40.779 40.800 -0.029 0.000 0.939 75 D HN 0.300 nan 8.370 nan 0.000 0.510 76 D N -0.206 120.173 120.400 -0.035 0.000 2.472 76 D HA 0.114 4.755 4.640 0.002 0.000 0.248 76 D C 0.991 177.259 176.300 -0.053 0.000 1.271 76 D CA -0.246 53.730 54.000 -0.040 0.000 0.888 76 D CB 0.248 41.028 40.800 -0.035 0.000 1.337 76 D HN -0.113 nan 8.370 nan 0.000 0.526 77 L N 1.821 123.004 121.223 -0.066 0.000 2.093 77 L HA -0.092 4.249 4.340 0.002 0.000 0.208 77 L C 2.346 179.158 176.870 -0.098 0.000 1.085 77 L CA 0.635 55.418 54.840 -0.095 0.000 0.755 77 L CB -0.307 41.670 42.059 -0.137 0.000 0.904 77 L HN 0.417 nan 8.230 nan 0.000 0.435 78 N N 0.715 119.365 118.700 -0.083 0.000 2.021 78 N HA -0.262 4.479 4.740 0.002 0.000 0.198 78 N C 1.768 177.240 175.510 -0.063 0.000 1.041 78 N CA 2.246 55.253 53.050 -0.072 0.000 0.862 78 N CB 0.017 38.472 38.487 -0.053 0.000 1.048 78 N HN 0.348 nan 8.380 nan 0.000 0.427 79 A N -0.122 122.667 122.820 -0.052 0.000 1.929 79 A HA 0.084 4.405 4.320 0.002 0.000 0.216 79 A C 2.312 179.867 177.584 -0.047 0.000 1.176 79 A CA 1.702 53.712 52.037 -0.044 0.000 0.628 79 A CB -1.070 17.909 19.000 -0.036 0.000 0.816 79 A HN 0.489 nan 8.150 nan 0.000 0.444 80 G N -0.910 107.858 108.800 -0.054 0.000 2.534 80 G HA2 0.119 4.080 3.960 0.002 0.000 0.217 80 G HA3 0.119 4.080 3.960 0.002 0.000 0.217 80 G C 1.025 175.890 174.900 -0.058 0.000 1.128 80 G CA 0.714 45.783 45.100 -0.053 0.000 0.784 80 G HN 0.425 nan 8.290 nan 0.000 0.542 81 L N 0.294 121.472 121.223 -0.075 0.000 3.168 81 L HA 0.390 4.731 4.340 0.002 0.000 0.277 81 L C 1.810 178.636 176.870 -0.072 0.000 1.245 81 L CA -0.268 54.522 54.840 -0.084 0.000 1.035 81 L CB 0.453 42.430 42.059 -0.137 0.000 1.399 81 L HN 0.113 nan 8.230 nan 0.000 0.580 82 L N 0.982 122.171 121.223 -0.057 0.000 1.989 82 L HA -0.230 4.112 4.340 0.002 0.000 0.211 82 L C 2.706 179.553 176.870 -0.037 0.000 1.071 82 L CA 2.041 56.851 54.840 -0.050 0.000 0.749 82 L CB 0.002 42.035 42.059 -0.044 0.000 0.890 82 L HN 0.398 nan 8.230 nan 0.000 0.431 83 A N -0.366 122.440 122.820 -0.024 0.000 1.908 83 A HA -0.214 4.107 4.320 0.002 0.000 0.218 83 A C 2.195 179.796 177.584 0.029 0.000 1.181 83 A CA 1.900 53.933 52.037 -0.007 0.000 0.627 83 A CB -0.911 18.088 19.000 -0.001 0.000 0.818 83 A HN 0.519 nan 8.150 nan 0.000 0.445 84 L N -0.680 120.570 121.223 0.045 0.000 2.083 84 L HA -0.150 4.192 4.340 0.002 0.000 0.209 84 L C 2.942 179.909 176.870 0.163 0.000 1.083 84 L CA 1.430 56.350 54.840 0.132 0.000 0.752 84 L CB -0.300 41.800 42.059 0.067 0.000 0.899 84 L HN 0.535 nan 8.230 nan 0.000 0.433 85 S N -0.607 115.099 115.700 0.011 0.000 2.368 85 S HA -0.190 4.281 4.470 0.002 0.000 0.224 85 S C 1.956 176.570 174.600 0.023 0.000 1.029 85 S CA 1.065 59.242 58.200 -0.038 0.000 0.988 85 S CB -0.106 63.030 63.200 -0.106 0.000 0.838 85 S HN 0.336 nan 8.310 nan 0.000 0.462 86 E N 0.775 120.987 120.200 0.020 0.000 2.058 86 E HA -0.157 4.194 4.350 0.002 0.000 0.194 86 E C 2.110 178.768 176.600 0.097 0.000 0.997 86 E CA 1.352 57.766 56.400 0.023 0.000 0.801 86 E CB -0.550 29.108 29.700 -0.070 0.000 0.746 86 E HN 0.538 nan 8.360 nan 0.000 0.450 87 L N 0.357 121.631 121.223 0.085 0.000 2.046 87 L HA -0.168 4.174 4.340 0.002 0.000 0.208 87 L C 1.968 178.842 176.870 0.006 0.000 1.077 87 L CA 2.010 56.879 54.840 0.047 0.000 0.747 87 L CB -0.557 41.512 42.059 0.016 0.000 0.896 87 L HN 0.084 nan 8.230 nan 0.000 0.432 88 H N -0.724 118.391 119.070 0.074 0.000 2.329 88 H HA 0.244 4.801 4.556 0.002 0.000 0.306 88 H C 2.109 177.476 175.328 0.064 0.000 1.062 88 H CA 1.461 57.571 56.048 0.103 0.000 1.364 88 H CB -0.362 29.523 29.762 0.205 0.000 1.409 88 H HN 0.451 nan 8.280 nan 0.000 0.519 89 A N -0.231 122.623 122.820 0.057 0.000 1.935 89 A HA -0.017 4.304 4.320 0.002 0.000 0.214 89 A C 1.931 179.561 177.584 0.076 0.000 1.178 89 A CA 0.810 52.668 52.037 -0.298 0.000 0.640 89 A CB -0.529 17.909 19.000 -0.937 0.000 0.825 89 A HN 0.338 nan 8.150 nan 0.000 0.447 90 F N 0.718 120.665 119.950 -0.005 0.000 2.152 90 F HA 0.000 4.528 4.527 0.002 0.000 0.274 90 F C 2.628 178.457 175.800 0.049 0.000 1.136 90 F CA 2.163 60.190 58.000 0.045 0.000 1.117 90 F CB -0.652 38.360 39.000 0.020 0.000 1.060 90 F HN 0.176 nan 8.300 nan 0.000 0.509 91 T N 1.691 116.471 114.554 0.376 0.000 2.570 91 T HA -0.227 4.124 4.350 0.002 0.000 0.266 91 T C 1.677 176.421 174.700 0.074 0.000 1.071 91 T CA 2.066 64.292 62.100 0.210 0.000 1.172 91 T CB -0.664 68.295 68.868 0.150 0.000 0.864 91 T HN 0.072 nan 8.240 nan 0.000 0.421 92 L N 0.509 121.766 121.223 0.058 0.000 2.492 92 L HA 0.246 4.587 4.340 0.002 0.000 0.223 92 L C 0.895 177.828 176.870 0.105 0.000 1.132 92 L CA 0.547 55.414 54.840 0.044 0.000 0.850 92 L CB -0.825 41.224 42.059 -0.017 0.000 0.966 92 L HN 0.166 nan 8.230 nan 0.000 0.454 93 R N -0.309 120.262 120.500 0.118 0.000 3.301 93 R HA -0.156 4.186 4.340 0.002 0.000 0.249 93 R C -0.330 176.103 176.300 0.221 0.000 0.964 93 R CA 0.177 56.385 56.100 0.179 0.000 0.653 93 R CB -2.781 27.571 30.300 0.087 0.000 1.043 93 R HN 0.066 nan 8.270 nan 0.000 0.454 94 V N 1.693 121.703 119.914 0.160 0.000 2.509 94 V HA -0.069 4.052 4.120 0.002 0.000 0.297 94 V C 1.452 177.549 176.094 0.005 0.000 1.014 94 V CA 0.094 62.340 62.300 -0.091 0.000 1.127 94 V CB 0.615 32.233 31.823 -0.342 0.000 0.925 94 V HN 0.233 nan 8.190 nan 0.000 0.480 95 D N 8.625 129.019 120.400 -0.010 0.000 2.493 95 D HA 0.011 4.653 4.640 0.002 0.000 0.240 95 D C -1.233 174.956 176.300 -0.184 0.000 1.142 95 D CA -1.122 52.847 54.000 -0.051 0.000 0.872 95 D CB 1.813 42.618 40.800 0.008 0.000 1.173 95 D HN 0.304 nan 8.370 nan 0.000 0.467 96 P HA -0.068 nan 4.420 nan 0.000 0.225 96 P C 1.002 178.291 177.300 -0.019 0.000 1.156 96 P CA 0.609 63.730 63.100 0.035 0.000 0.787 96 P CB 0.095 31.896 31.700 0.168 0.000 0.802 97 A N 0.682 123.471 122.820 -0.051 0.000 2.024 97 A HA -0.213 4.109 4.320 0.002 0.000 0.220 97 A C 2.148 179.681 177.584 -0.086 0.000 1.164 97 A CA 1.566 53.580 52.037 -0.038 0.000 0.643 97 A CB -1.269 17.713 19.000 -0.030 0.000 0.806 97 A HN 0.153 nan 8.150 nan 0.000 0.451 98 N N -0.802 117.781 118.700 -0.196 0.000 2.270 98 N HA -0.083 4.658 4.740 0.002 0.000 0.181 98 N C 1.236 176.638 175.510 -0.180 0.000 1.016 98 N CA 1.159 54.069 53.050 -0.233 0.000 0.870 98 N CB -0.456 37.821 38.487 -0.351 0.000 0.979 98 N HN 0.492 nan 8.380 nan 0.000 0.431 99 F N 2.078 122.020 119.950 -0.013 0.000 2.134 99 F HA -0.064 4.464 4.527 0.002 0.000 0.299 99 F C 2.197 177.984 175.800 -0.022 0.000 1.097 99 F CA 0.882 58.873 58.000 -0.015 0.000 1.264 99 F CB -0.474 38.523 39.000 -0.005 0.000 1.001 99 F HN -0.011 nan 8.300 nan 0.000 0.479 100 K N 0.266 120.752 120.400 0.144 0.000 2.063 100 K HA -0.161 4.160 4.320 0.002 0.000 0.208 100 K C 2.071 178.656 176.600 -0.025 0.000 1.048 100 K CA 1.783 58.106 56.287 0.060 0.000 0.928 100 K CB -0.559 31.961 32.500 0.032 0.000 0.713 100 K HN 0.250 nan 8.250 nan 0.000 0.442 101 I N 0.865 121.361 120.570 -0.123 0.000 2.202 101 I HA -0.259 3.912 4.170 0.002 0.000 0.242 101 I C 2.325 178.337 176.117 -0.175 0.000 1.091 101 I CA 0.690 61.797 61.300 -0.322 0.000 1.368 101 I CB -0.175 37.521 38.000 -0.506 0.000 1.058 101 I HN 0.080 nan 8.210 nan 0.000 0.410 102 L N 0.164 121.350 121.223 -0.062 0.000 2.017 102 L HA -0.185 4.156 4.340 0.002 0.000 0.208 102 L C 2.622 179.448 176.870 -0.073 0.000 1.073 102 L CA 1.840 56.675 54.840 -0.008 0.000 0.745 102 L CB -0.789 41.318 42.059 0.080 0.000 0.894 102 L HN 0.112 nan 8.230 nan 0.000 0.432 103 S N -1.059 114.579 115.700 -0.104 0.000 2.368 103 S HA -0.354 4.118 4.470 0.002 0.000 0.226 103 S C 1.974 176.391 174.600 -0.305 0.000 1.044 103 S CA 1.781 59.762 58.200 -0.367 0.000 1.062 103 S CB -0.744 62.360 63.200 -0.161 0.000 0.931 103 S HN 0.768 nan 8.310 nan 0.000 0.440 104 H N 0.401 119.369 119.070 -0.170 0.000 2.319 104 H HA -0.078 4.480 4.556 0.002 0.000 0.299 104 H C 2.175 177.471 175.328 -0.054 0.000 1.092 104 H CA 1.776 57.778 56.048 -0.077 0.000 1.302 104 H CB -0.755 28.983 29.762 -0.040 0.000 1.373 104 H HN 0.409 nan 8.280 nan 0.000 0.497 105 C N -0.064 119.146 119.300 -0.149 0.000 2.435 105 C HA -0.004 4.457 4.460 0.002 0.000 0.279 105 C C 2.922 177.831 174.990 -0.134 0.000 1.321 105 C CA 0.661 59.601 59.018 -0.131 0.000 1.752 105 C CB -0.988 26.763 27.740 0.017 0.000 1.959 105 C HN 0.579 nan 8.230 nan 0.000 0.500 106 I N 0.560 121.043 120.570 -0.145 0.000 2.202 106 I HA -0.199 3.972 4.170 0.002 0.000 0.242 106 I C 2.450 178.522 176.117 -0.075 0.000 1.091 106 I CA 1.529 62.768 61.300 -0.102 0.000 1.368 106 I CB -0.461 37.459 38.000 -0.134 0.000 1.058 106 I HN 0.299 nan 8.210 nan 0.000 0.410 107 L N 0.066 121.211 121.223 -0.130 0.000 2.042 107 L HA -0.212 4.129 4.340 0.002 0.000 0.210 107 L C 2.615 179.399 176.870 -0.142 0.000 1.076 107 L CA 1.139 56.006 54.840 0.044 0.000 0.749 107 L CB -0.605 41.528 42.059 0.123 0.000 0.893 107 L HN 0.121 nan 8.230 nan 0.000 0.432 108 V N -0.441 119.312 119.914 -0.267 0.000 2.358 108 V HA -0.297 3.825 4.120 0.002 0.000 0.246 108 V C 2.439 178.404 176.094 -0.216 0.000 1.047 108 V CA 1.860 63.978 62.300 -0.303 0.000 1.035 108 V CB -0.430 31.197 31.823 -0.327 0.000 0.658 108 V HN 0.451 nan 8.190 nan 0.000 0.452 109 Q N 0.241 119.960 119.800 -0.135 0.000 2.050 109 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 109 Q C 2.009 177.977 176.000 -0.054 0.000 0.980 109 Q CA 1.984 57.738 55.803 -0.082 0.000 0.840 109 Q CB -0.533 28.179 28.738 -0.043 0.000 0.898 109 Q HN 0.609 nan 8.270 nan 0.000 0.424 110 L N -0.200 121.032 121.223 0.016 0.000 2.046 110 L HA -0.147 4.194 4.340 0.002 0.000 0.208 110 L C 2.432 179.359 176.870 0.094 0.000 1.077 110 L CA 1.022 55.988 54.840 0.209 0.000 0.747 110 L CB -0.831 41.465 42.059 0.395 0.000 0.896 110 L HN 0.334 nan 8.230 nan 0.000 0.432 111 A N 0.208 122.758 122.820 -0.451 0.000 1.948 111 A HA -0.208 4.113 4.320 0.002 0.000 0.220 111 A C 2.261 179.663 177.584 -0.303 0.000 1.177 111 A CA 2.138 53.678 52.037 -0.828 0.000 0.636 111 A CB -1.034 17.374 19.000 -0.987 0.000 0.815 111 A HN 0.377 nan 8.150 nan 0.000 0.449 112 V N -2.784 117.002 119.914 -0.213 0.000 3.141 112 V HA 0.011 4.132 4.120 0.002 0.000 0.265 112 V C 1.777 177.777 176.094 -0.157 0.000 1.126 112 V CA 2.436 64.644 62.300 -0.154 0.000 1.141 112 V CB -0.504 31.241 31.823 -0.130 0.000 0.743 112 V HN 0.575 nan 8.190 nan 0.000 0.492 113 K N -0.921 119.367 120.400 -0.187 0.000 2.403 113 K HA 0.329 4.650 4.320 0.002 0.000 0.199 113 K C 0.449 176.742 176.600 -0.511 0.000 1.199 113 K CA 0.061 56.106 56.287 -0.403 0.000 0.924 113 K CB 0.458 32.617 32.500 -0.568 0.000 1.137 113 K HN 0.426 nan 8.250 nan 0.000 0.510 114 F N 2.067 122.057 119.950 0.067 0.000 2.798 114 F HA 0.339 4.867 4.527 0.002 0.000 0.333 114 F C -2.012 173.937 175.800 0.248 0.000 1.324 114 F CA -2.227 55.864 58.000 0.150 0.000 1.183 114 F CB 1.392 40.507 39.000 0.191 0.000 1.132 114 F HN 0.006 nan 8.300 nan 0.000 0.521 115 P HA -0.182 nan 4.420 nan 0.000 0.218 115 P C 1.167 178.629 177.300 0.271 0.000 1.149 115 P CA 1.408 64.629 63.100 0.200 0.000 0.817 115 P CB 0.315 32.058 31.700 0.070 0.000 0.785 116 K N -0.313 120.227 120.400 0.234 0.000 2.288 116 K HA -0.064 4.257 4.320 0.002 0.000 0.201 116 K C 1.463 178.186 176.600 0.206 0.000 1.048 116 K CA 0.895 57.294 56.287 0.188 0.000 0.956 116 K CB -0.218 32.369 32.500 0.146 0.000 0.746 116 K HN 0.196 nan 8.250 nan 0.000 0.461 117 D N -0.234 120.337 120.400 0.285 0.000 2.349 117 D HA -0.024 4.617 4.640 0.002 0.000 0.215 117 D C -0.061 176.311 176.300 0.119 0.000 1.016 117 D CA 0.562 54.677 54.000 0.193 0.000 0.870 117 D CB 0.240 41.144 40.800 0.174 0.000 0.917 117 D HN 0.073 nan 8.370 nan 0.000 0.524 118 F N 1.827 121.889 119.950 0.187 0.000 2.759 118 F HA 0.078 4.606 4.527 0.001 0.000 0.322 118 F C 1.123 176.994 175.800 0.118 0.000 1.199 118 F CA -0.473 57.628 58.000 0.168 0.000 1.272 118 F CB -0.117 38.962 39.000 0.132 0.000 1.467 118 F HN -0.275 nan 8.300 nan 0.000 0.561 119 T N -2.228 112.412 114.554 0.144 0.000 2.856 119 T HA 0.124 4.475 4.350 0.002 0.000 0.306 119 T C -1.522 173.238 174.700 0.101 0.000 1.062 119 T CA -1.503 60.659 62.100 0.102 0.000 1.083 119 T CB 1.247 70.138 68.868 0.038 0.000 0.984 119 T HN 0.014 nan 8.240 nan 0.000 0.542 120 P HA -0.106 nan 4.420 nan 0.000 0.215 120 P C 1.374 178.670 177.300 -0.006 0.000 1.157 120 P CA 1.284 64.427 63.100 0.073 0.000 0.874 120 P CB 0.066 31.793 31.700 0.044 0.000 0.790 121 E N -0.940 119.238 120.200 -0.038 0.000 2.152 121 E HA -0.089 4.262 4.350 0.002 0.000 0.192 121 E C 1.862 178.362 176.600 -0.166 0.000 0.983 121 E CA 0.863 57.215 56.400 -0.080 0.000 0.818 121 E CB -0.351 29.313 29.700 -0.060 0.000 0.758 121 E HN 0.059 nan 8.360 nan 0.000 0.467 122 V N 0.426 120.198 119.914 -0.238 0.000 2.453 122 V HA -0.250 3.872 4.120 0.002 0.000 0.247 122 V C 2.258 177.791 176.094 -0.935 0.000 1.048 122 V CA 2.011 63.975 62.300 -0.559 0.000 1.049 122 V CB -0.761 30.755 31.823 -0.512 0.000 0.672 122 V HN 0.401 nan 8.190 nan 0.000 0.457 123 H N 0.095 118.829 119.070 -0.560 0.000 2.353 123 H HA -0.194 4.363 4.556 0.002 0.000 0.300 123 H C 2.296 177.568 175.328 -0.094 0.000 1.090 123 H CA 1.765 57.666 56.048 -0.245 0.000 1.327 123 H CB 0.156 29.986 29.762 0.114 0.000 1.383 123 H HN 0.350 nan 8.280 nan 0.000 0.508 124 L N 0.616 121.784 121.223 -0.092 0.000 2.012 124 L HA -0.178 4.163 4.340 0.002 0.000 0.210 124 L C 2.362 179.222 176.870 -0.016 0.000 1.073 124 L CA 1.975 56.768 54.840 -0.080 0.000 0.748 124 L CB -0.901 41.105 42.059 -0.088 0.000 0.891 124 L HN 0.141 nan 8.230 nan 0.000 0.431 125 S N -1.209 114.429 115.700 -0.103 0.000 2.368 125 S HA -0.174 4.297 4.470 0.002 0.000 0.225 125 S C 1.824 176.506 174.600 0.136 0.000 1.030 125 S CA 1.434 59.607 58.200 -0.045 0.000 0.999 125 S CB -0.540 62.572 63.200 -0.147 0.000 0.844 125 S HN 0.563 nan 8.310 nan 0.000 0.459 126 Y N 1.569 121.954 120.300 0.142 0.000 2.181 126 Y HA -0.108 4.443 4.550 0.002 0.000 0.288 126 Y C 2.385 178.552 175.900 0.444 0.000 1.146 126 Y CA 0.585 58.845 58.100 0.268 0.000 1.164 126 Y CB -1.304 37.346 38.460 0.318 0.000 0.982 126 Y HN 0.307 nan 8.280 nan 0.000 0.515 127 D N -0.220 120.505 120.400 0.542 0.000 2.144 127 D HA -0.122 4.520 4.640 0.002 0.000 0.200 127 D C 1.874 178.348 176.300 0.289 0.000 0.978 127 D CA 1.233 55.502 54.000 0.447 0.000 0.833 127 D CB 0.056 41.048 40.800 0.320 0.000 0.961 127 D HN 0.200 nan 8.370 nan 0.000 0.470 128 K N -0.623 119.895 120.400 0.197 0.000 2.097 128 K HA -0.140 4.181 4.320 0.002 0.000 0.206 128 K C 1.961 178.631 176.600 0.115 0.000 1.049 128 K CA 0.931 57.291 56.287 0.122 0.000 0.933 128 K CB -0.307 32.239 32.500 0.078 0.000 0.717 128 K HN 0.216 nan 8.250 nan 0.000 0.442 129 F N 1.053 120.996 119.950 -0.012 0.000 2.075 129 F HA -0.188 4.340 4.527 0.002 0.000 0.297 129 F C 1.751 177.427 175.800 -0.207 0.000 1.113 129 F CA 1.416 59.312 58.000 -0.173 0.000 1.218 129 F CB -0.374 38.435 39.000 -0.319 0.000 0.984 129 F HN -0.141 nan 8.300 nan 0.000 0.472 130 F N 0.103 119.998 119.950 -0.093 0.000 2.171 130 F HA -0.155 4.373 4.527 0.002 0.000 0.300 130 F C 3.022 178.715 175.800 -0.179 0.000 1.090 130 F CA 1.559 59.434 58.000 -0.209 0.000 1.293 130 F CB -1.438 37.592 39.000 0.049 0.000 1.013 130 F HN 0.091 nan 8.300 nan 0.000 0.486 131 S N -0.194 115.559 115.700 0.087 0.000 2.368 131 S HA -0.178 4.293 4.470 0.002 0.000 0.225 131 S C 2.292 176.851 174.600 -0.069 0.000 1.030 131 S CA 1.200 59.420 58.200 0.033 0.000 0.999 131 S CB -0.493 62.742 63.200 0.059 0.000 0.844 131 S HN 0.299 nan 8.310 nan 0.000 0.459 132 A N 0.495 123.233 122.820 -0.137 0.000 1.968 132 A HA 0.088 4.409 4.320 0.002 0.000 0.217 132 A C 2.285 179.701 177.584 -0.281 0.000 1.169 132 A CA 1.347 53.279 52.037 -0.174 0.000 0.638 132 A CB -0.776 18.137 19.000 -0.145 0.000 0.812 132 A HN 0.435 nan 8.150 nan 0.000 0.446 133 V N -0.052 119.593 119.914 -0.448 0.000 2.295 133 V HA -0.262 3.859 4.120 0.002 0.000 0.246 133 V C 3.064 178.917 176.094 -0.401 0.000 1.049 133 V CA 1.973 63.979 62.300 -0.489 0.000 1.024 133 V CB -1.153 30.270 31.823 -0.667 0.000 0.648 133 V HN 0.603 nan 8.190 nan 0.000 0.447 134 A N -0.263 122.372 122.820 -0.308 0.000 1.902 134 A HA -0.229 4.092 4.320 0.002 0.000 0.217 134 A C 2.374 179.790 177.584 -0.279 0.000 1.181 134 A CA 1.845 53.674 52.037 -0.346 0.000 0.623 134 A CB -0.513 18.470 19.000 -0.028 0.000 0.818 134 A HN 0.490 nan 8.150 nan 0.000 0.443 135 R N -0.677 119.733 120.500 -0.150 0.000 2.096 135 R HA -0.087 4.254 4.340 0.002 0.000 0.235 135 R C 2.467 178.687 176.300 -0.133 0.000 1.127 135 R CA 1.184 57.233 56.100 -0.086 0.000 0.968 135 R CB -0.421 29.848 30.300 -0.051 0.000 0.861 135 R HN 0.528 nan 8.270 nan 0.000 0.440 136 A N 1.055 123.757 122.820 -0.196 0.000 1.898 136 A HA -0.103 4.218 4.320 0.002 0.000 0.216 136 A C 2.115 179.552 177.584 -0.245 0.000 1.181 136 A CA 1.039 52.961 52.037 -0.192 0.000 0.620 136 A CB -0.458 18.421 19.000 -0.202 0.000 0.819 136 A HN 0.187 nan 8.150 nan 0.000 0.442 137 L N -0.919 120.066 121.223 -0.397 0.000 2.275 137 L HA -0.145 4.196 4.340 0.002 0.000 0.215 137 L C 2.788 179.395 176.870 -0.439 0.000 1.119 137 L CA 0.833 55.358 54.840 -0.526 0.000 0.790 137 L CB -0.378 41.064 42.059 -1.028 0.000 0.919 137 L HN 0.452 nan 8.230 nan 0.000 0.443 138 A N -1.092 121.542 122.820 -0.310 0.000 2.169 138 A HA -0.079 4.242 4.320 0.002 0.000 0.212 138 A C 2.078 179.611 177.584 -0.085 0.000 1.153 138 A CA 0.425 52.369 52.037 -0.155 0.000 0.756 138 A CB -0.153 18.998 19.000 0.253 0.000 0.813 138 A HN 0.220 nan 8.150 nan 0.000 0.471 139 E N 0.934 121.081 120.200 -0.089 0.000 2.086 139 E HA -0.181 4.170 4.350 0.002 0.000 0.200 139 E C 0.819 177.431 176.600 0.020 0.000 1.012 139 E CA 1.073 57.460 56.400 -0.021 0.000 0.812 139 E CB -0.075 29.597 29.700 -0.047 0.000 0.743 139 E HN 0.371 nan 8.360 nan 0.000 0.453 140 K N 0.238 120.626 120.400 -0.020 0.000 2.504 140 K HA 0.018 4.340 4.320 0.002 0.000 0.199 140 K C 1.412 178.123 176.600 0.185 0.000 1.028 140 K CA -0.104 56.229 56.287 0.076 0.000 1.164 140 K CB -0.186 32.349 32.500 0.057 0.000 0.877 140 K HN 0.204 nan 8.250 nan 0.000 0.508 141 Y N 1.626 122.015 120.300 0.148 0.000 2.163 141 Y HA -0.160 4.391 4.550 0.002 0.000 0.288 141 Y C 1.310 177.265 175.900 0.092 0.000 1.136 141 Y CA 1.029 59.198 58.100 0.116 0.000 1.147 141 Y CB 0.214 38.726 38.460 0.087 0.000 0.987 141 Y HN 0.165 nan 8.280 nan 0.000 0.509 142 R N 0.000 120.660 120.500 0.267 0.000 2.786 142 R HA 0.000 4.341 4.340 0.002 0.000 0.208 142 R CA 0.000 56.198 56.100 0.163 0.000 0.921 142 R CB 0.000 30.368 30.300 0.114 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535