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 3g6j_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFSFT SSSVSWVRQA PGKGLEWVGL DATA SEQUENCE IPYNGFNYYA DSVKGRFTIS ANTSKNTAYL QLRAEDTAVY YcARNALYGM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 V N 4.475 124.269 119.914 -0.200 0.000 2.446 2 V HA 0.131 4.252 4.120 0.000 0.000 0.276 2 V C 0.447 176.405 176.094 -0.225 0.000 1.030 2 V CA 0.452 62.546 62.300 -0.344 0.000 1.033 2 V CB 0.689 31.828 31.823 -1.141 0.000 0.993 2 V HN 0.467 nan 8.190 nan 0.000 0.477 3 Q N 4.852 124.636 119.800 -0.027 0.000 2.379 3 Q HA 0.810 5.151 4.340 0.000 0.000 0.278 3 Q C -2.008 174.044 176.000 0.086 0.000 1.068 3 Q CA -1.154 54.680 55.803 0.051 0.000 0.816 3 Q CB 2.554 31.324 28.738 0.053 0.000 1.387 3 Q HN 0.398 nan 8.270 nan 0.000 0.413 4 L N 1.358 122.642 121.223 0.102 0.000 2.385 4 L HA 0.591 4.931 4.340 0.000 0.000 0.273 4 L C -1.089 175.817 176.870 0.060 0.000 0.990 4 L CA -0.713 54.172 54.840 0.074 0.000 0.821 4 L CB 2.393 44.492 42.059 0.068 0.000 1.279 4 L HN 0.637 nan 8.230 nan 0.000 0.412 5 V N 2.197 122.126 119.914 0.025 0.000 2.380 5 V HA 0.441 4.561 4.120 0.000 0.000 0.286 5 V C -0.263 175.854 176.094 0.040 0.000 1.015 5 V CA -0.874 61.448 62.300 0.037 0.000 0.834 5 V CB 1.277 33.114 31.823 0.022 0.000 1.009 5 V HN 0.684 nan 8.190 nan 0.000 0.428 6 E N 2.613 122.859 120.200 0.076 0.000 2.349 6 E HA 0.732 5.082 4.350 0.000 0.000 0.265 6 E C 0.008 176.675 176.600 0.112 0.000 1.064 6 E CA -0.199 56.281 56.400 0.134 0.000 0.886 6 E CB 1.302 31.126 29.700 0.206 0.000 1.036 6 E HN 0.829 nan 8.360 nan 0.000 0.413 7 S N -0.305 115.471 115.700 0.128 0.000 2.596 7 S HA 0.713 5.183 4.470 0.000 0.000 0.270 7 S C 0.483 175.118 174.600 0.058 0.000 1.155 7 S CA -0.666 57.578 58.200 0.073 0.000 0.827 7 S CB 1.605 64.836 63.200 0.053 0.000 1.130 7 S HN 0.972 nan 8.310 nan 0.000 0.467 8 G N -0.328 108.482 108.800 0.018 0.000 2.159 8 G HA2 0.028 3.988 3.960 0.000 0.000 0.227 8 G HA3 0.028 3.988 3.960 0.000 0.000 0.227 8 G C 0.569 175.439 174.900 -0.051 0.000 0.986 8 G CA -0.003 45.088 45.100 -0.015 0.000 0.651 8 G HN 1.462 nan 8.290 nan 0.000 0.523 9 G N -0.462 108.315 108.800 -0.038 0.000 2.664 9 G HA2 0.703 4.663 3.960 0.000 0.000 0.242 9 G HA3 0.703 4.663 3.960 0.000 0.000 0.242 9 G C 0.674 175.541 174.900 -0.056 0.000 1.225 9 G CA 0.984 46.052 45.100 -0.055 0.000 0.849 9 G HN 1.686 nan 8.290 nan 0.000 0.581 10 G N -0.981 107.786 108.800 -0.056 0.000 2.335 10 G HA2 0.385 4.345 3.960 0.000 0.000 0.291 10 G HA3 0.385 4.345 3.960 0.000 0.000 0.291 10 G C -1.396 173.488 174.900 -0.026 0.000 1.261 10 G CA -0.851 44.221 45.100 -0.046 0.000 0.871 10 G HN 0.811 nan 8.290 nan 0.000 0.491 11 L N 0.378 121.601 121.223 -0.001 0.000 2.357 11 L HA 0.759 5.099 4.340 0.000 0.000 0.273 11 L C -0.347 176.541 176.870 0.030 0.000 1.080 11 L CA -0.860 54.007 54.840 0.045 0.000 0.803 11 L CB 1.480 43.598 42.059 0.098 0.000 1.174 11 L HN 0.567 nan 8.230 nan 0.000 0.443 12 V N 1.689 121.630 119.914 0.045 0.000 2.851 12 V HA 0.337 4.457 4.120 0.000 0.000 0.307 12 V C -0.621 175.499 176.094 0.044 0.000 1.129 12 V CA -1.122 61.192 62.300 0.023 0.000 0.932 12 V CB 1.467 33.283 31.823 -0.012 0.000 1.024 12 V HN 0.653 nan 8.190 nan 0.000 0.426 13 Q N 2.557 122.376 119.800 0.031 0.000 2.361 13 Q HA 0.256 4.596 4.340 0.000 0.000 0.276 13 Q C -2.405 173.612 176.000 0.029 0.000 1.022 13 Q CA -1.226 54.596 55.803 0.032 0.000 0.898 13 Q CB 0.910 29.659 28.738 0.018 0.000 1.246 13 Q HN 0.495 nan 8.270 nan 0.000 0.410 14 P HA -0.050 nan 4.420 nan 0.000 0.264 14 P C 0.617 177.931 177.300 0.023 0.000 1.183 14 P CA 1.074 64.195 63.100 0.035 0.000 0.763 14 P CB 0.371 32.092 31.700 0.035 0.000 0.807 15 G N 1.486 110.301 108.800 0.025 0.000 2.253 15 G HA2 -0.187 3.774 3.960 0.000 0.000 0.251 15 G HA3 -0.187 3.774 3.960 0.000 0.000 0.251 15 G C 0.679 175.582 174.900 0.006 0.000 0.998 15 G CA -0.022 45.087 45.100 0.016 0.000 0.621 15 G HN 0.897 nan 8.290 nan 0.000 0.524 16 G N -0.283 108.518 108.800 0.001 0.000 2.621 16 G HA2 0.574 4.535 3.960 0.000 0.000 0.271 16 G HA3 0.574 4.535 3.960 0.000 0.000 0.271 16 G C 0.099 174.975 174.900 -0.039 0.000 1.236 16 G CA 0.805 45.895 45.100 -0.017 0.000 0.958 16 G HN 0.925 nan 8.290 nan 0.000 0.512 17 S N -1.103 114.559 115.700 -0.062 0.000 2.607 17 S HA 0.761 5.231 4.470 0.000 0.000 0.303 17 S C -0.815 173.706 174.600 -0.131 0.000 1.086 17 S CA -0.584 57.553 58.200 -0.105 0.000 0.995 17 S CB 1.648 64.790 63.200 -0.098 0.000 1.084 17 S HN 0.541 nan 8.310 nan 0.000 0.507 18 L N 1.896 123.000 121.223 -0.197 0.000 2.611 18 L HA 0.446 4.786 4.340 0.000 0.000 0.260 18 L C -1.383 175.318 176.870 -0.281 0.000 0.924 18 L CA -0.356 54.357 54.840 -0.212 0.000 0.901 18 L CB 1.774 43.702 42.059 -0.219 0.000 1.369 18 L HN 0.691 nan 8.230 nan 0.000 0.415 19 R N 5.616 125.986 120.500 -0.216 0.000 2.265 19 R HA 0.609 4.949 4.340 0.000 0.000 0.328 19 R C -1.677 174.519 176.300 -0.173 0.000 0.969 19 R CA -0.559 55.416 56.100 -0.209 0.000 0.832 19 R CB 1.062 31.280 30.300 -0.137 0.000 1.139 19 R HN 0.646 nan 8.270 nan 0.000 0.457 20 L N 2.956 124.017 121.223 -0.271 0.000 2.343 20 L HA 0.417 4.757 4.340 0.000 0.000 0.275 20 L C 0.203 177.078 176.870 0.008 0.000 1.056 20 L CA -0.660 54.059 54.840 -0.201 0.000 0.804 20 L CB 1.853 43.631 42.059 -0.468 0.000 1.203 20 L HN 0.749 nan 8.230 nan 0.000 0.440 21 S N 0.492 116.297 115.700 0.176 0.000 2.542 21 S HA 0.542 5.012 4.470 0.000 0.000 0.293 21 S C -0.896 173.856 174.600 0.253 0.000 1.089 21 S CA -0.842 57.474 58.200 0.193 0.000 0.961 21 S CB 1.859 65.152 63.200 0.156 0.000 1.062 21 S HN 0.719 nan 8.310 nan 0.000 0.483 22 c N 3.072 121.749 118.600 0.128 0.000 2.356 22 c HA 0.809 5.379 4.570 0.000 0.000 0.324 22 c C 0.350 174.372 174.090 -0.113 0.000 1.167 22 c CA -0.205 56.127 56.329 0.005 0.000 1.420 22 c CB -0.663 41.720 42.510 -0.212 0.000 2.036 22 c HN 1.159 nan 8.230 nan 0.000 0.435 23 A N 5.266 128.027 122.820 -0.098 0.000 2.527 23 A HA 0.665 4.985 4.320 0.000 0.000 0.313 23 A C 0.656 178.148 177.584 -0.153 0.000 1.410 23 A CA 0.239 52.185 52.037 -0.152 0.000 1.060 23 A CB -0.119 18.820 19.000 -0.102 0.000 1.137 23 A HN 1.690 nan 8.150 nan 0.000 0.542 24 A N 2.792 125.457 122.820 -0.258 0.000 2.354 24 A HA 0.702 5.022 4.320 0.000 0.000 0.269 24 A C 0.600 177.977 177.584 -0.345 0.000 1.109 24 A CA 0.374 52.273 52.037 -0.230 0.000 0.800 24 A CB 0.186 19.010 19.000 -0.293 0.000 1.045 24 A HN 2.032 nan 8.150 nan 0.000 0.489 25 S N 0.391 115.957 115.700 -0.222 0.000 2.565 25 S HA 0.690 5.160 4.470 0.000 0.000 0.269 25 S C 0.343 174.886 174.600 -0.095 0.000 1.153 25 S CA 0.361 58.428 58.200 -0.221 0.000 0.835 25 S CB 1.104 64.229 63.200 -0.124 0.000 1.122 25 S HN 2.636 nan 8.310 nan 0.000 0.462 26 G N 0.396 109.138 108.800 -0.097 0.000 2.213 26 G HA2 -0.070 3.891 3.960 0.000 0.000 0.236 26 G HA3 -0.070 3.891 3.960 0.000 0.000 0.236 26 G C -0.174 174.802 174.900 0.126 0.000 0.991 26 G CA 0.487 45.602 45.100 0.024 0.000 0.629 26 G HN 2.025 nan 8.290 nan 0.000 0.517 27 F N -0.267 119.652 119.950 -0.051 0.000 2.645 27 F HA 0.783 5.310 4.527 0.000 0.000 0.310 27 F C 0.024 175.850 175.800 0.042 0.000 1.102 27 F CA -1.298 56.693 58.000 -0.014 0.000 0.952 27 F CB 1.005 39.989 39.000 -0.026 0.000 1.326 27 F HN 0.555 nan 8.300 nan 0.000 0.456 28 S N 2.445 118.231 115.700 0.144 0.000 2.437 28 S HA 0.093 4.563 4.470 0.000 0.000 0.304 28 S C 0.750 175.454 174.600 0.172 0.000 1.167 28 S CA -0.412 57.840 58.200 0.087 0.000 1.106 28 S CB -0.581 62.683 63.200 0.106 0.000 1.099 28 S HN 0.673 nan 8.310 nan 0.000 0.524 29 F N 4.646 124.489 119.950 -0.179 0.000 2.192 29 F HA -0.073 4.454 4.527 0.000 0.000 0.301 29 F C 2.289 178.132 175.800 0.073 0.000 1.079 29 F CA 1.816 59.747 58.000 -0.116 0.000 1.303 29 F CB -0.805 38.084 39.000 -0.184 0.000 1.024 29 F HN 0.605 nan 8.300 nan 0.000 0.494 30 T N -1.200 113.435 114.554 0.136 0.000 3.113 30 T HA -0.045 4.306 4.350 0.000 0.000 0.256 30 T C 1.873 176.637 174.700 0.108 0.000 1.131 30 T CA 0.998 63.165 62.100 0.111 0.000 1.074 30 T CB -0.299 68.679 68.868 0.183 0.000 0.944 30 T HN 0.375 nan 8.240 nan 0.000 0.516 31 S N 0.427 116.187 115.700 0.100 0.000 2.556 31 S HA 0.241 4.712 4.470 0.000 0.000 0.216 31 S C 1.002 175.627 174.600 0.042 0.000 0.970 31 S CA -0.287 57.947 58.200 0.058 0.000 0.912 31 S CB 0.109 63.356 63.200 0.079 0.000 0.790 31 S HN 0.414 nan 8.310 nan 0.000 0.504 32 S N 1.062 116.802 115.700 0.066 0.000 2.851 32 S HA 0.852 5.323 4.470 0.000 0.000 0.317 32 S C -0.422 174.172 174.600 -0.011 0.000 1.144 32 S CA -0.189 58.036 58.200 0.041 0.000 0.862 32 S CB 1.401 64.659 63.200 0.098 0.000 1.259 32 S HN 0.624 nan 8.310 nan 0.000 0.564 33 S N -0.777 114.917 115.700 -0.010 0.000 2.671 33 S HA 0.856 5.326 4.470 0.000 0.000 0.299 33 S C -1.261 173.334 174.600 -0.009 0.000 1.116 33 S CA -0.761 57.425 58.200 -0.023 0.000 0.912 33 S CB 1.271 64.489 63.200 0.030 0.000 1.130 33 S HN 0.932 nan 8.310 nan 0.000 0.501 34 V N 1.871 121.779 119.914 -0.010 0.000 2.638 34 V HA 0.716 4.836 4.120 0.000 0.000 0.306 34 V C -0.529 175.545 176.094 -0.033 0.000 1.052 34 V CA -0.514 61.767 62.300 -0.031 0.000 0.885 34 V CB 2.133 33.960 31.823 0.007 0.000 0.999 34 V HN 1.155 nan 8.190 nan 0.000 0.424 35 S N 2.767 118.419 115.700 -0.080 0.000 2.537 35 S HA 0.717 5.188 4.470 0.000 0.000 0.301 35 S C -1.251 173.235 174.600 -0.190 0.000 1.092 35 S CA -0.786 57.418 58.200 0.006 0.000 1.048 35 S CB 1.339 64.736 63.200 0.328 0.000 1.053 35 S HN 0.551 nan 8.310 nan 0.000 0.501 36 W N 1.147 122.407 121.300 -0.067 0.000 2.376 36 W HA 0.645 5.305 4.660 0.000 0.000 0.322 36 W C -0.686 175.809 176.519 -0.041 0.000 1.160 36 W CA -0.406 56.938 57.345 -0.002 0.000 1.218 36 W CB 1.379 30.876 29.460 0.061 0.000 1.205 36 W HN 0.496 nan 8.180 nan 0.000 0.559 37 V N 3.904 124.035 119.914 0.362 0.000 2.888 37 V HA 0.578 4.699 4.120 0.000 0.000 0.309 37 V C -0.370 175.941 176.094 0.362 0.000 1.114 37 V CA -1.356 61.143 62.300 0.331 0.000 0.940 37 V CB 1.971 34.028 31.823 0.390 0.000 1.021 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 R N 3.028 123.629 120.500 0.169 0.000 2.854 38 R HA 0.841 5.181 4.340 0.000 0.000 0.271 38 R C -1.202 175.120 176.300 0.038 0.000 0.994 38 R CA -0.928 55.121 56.100 -0.087 0.000 0.945 38 R CB 2.499 32.416 30.300 -0.638 0.000 1.194 38 R HN 0.644 nan 8.270 nan 0.000 0.476 39 Q N 1.730 121.529 119.800 -0.002 0.000 2.350 39 Q HA 0.443 4.783 4.340 0.000 0.000 0.255 39 Q C -1.385 174.621 176.000 0.010 0.000 0.951 39 Q CA -0.528 55.312 55.803 0.061 0.000 0.751 39 Q CB 2.154 30.996 28.738 0.172 0.000 1.296 39 Q HN 0.853 nan 8.270 nan 0.000 0.453 40 A N 4.637 127.464 122.820 0.011 0.000 2.425 40 A HA 0.474 4.794 4.320 0.000 0.000 0.242 40 A C -2.277 175.331 177.584 0.039 0.000 1.077 40 A CA -1.040 51.012 52.037 0.025 0.000 0.781 40 A CB -0.189 18.833 19.000 0.036 0.000 1.020 40 A HN 0.575 nan 8.150 nan 0.000 0.494 41 P HA 0.184 nan 4.420 nan 0.000 0.258 41 P C 1.114 178.442 177.300 0.048 0.000 1.187 41 P CA 1.961 65.089 63.100 0.046 0.000 0.767 41 P CB 0.359 32.091 31.700 0.055 0.000 0.770 42 G N 2.842 111.668 108.800 0.044 0.000 2.396 42 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 42 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 42 G C 0.537 175.460 174.900 0.037 0.000 1.069 42 G CA 0.076 45.200 45.100 0.040 0.000 0.633 42 G HN 0.521 nan 8.290 nan 0.000 0.517 43 K N 0.943 121.367 120.400 0.040 0.000 2.233 43 K HA 0.478 4.799 4.320 0.000 0.000 0.239 43 K C 1.281 177.905 176.600 0.040 0.000 1.064 43 K CA 0.136 56.446 56.287 0.038 0.000 0.884 43 K CB 0.172 32.696 32.500 0.040 0.000 1.166 43 K HN 0.338 nan 8.250 nan 0.000 0.512 44 G N -0.027 108.798 108.800 0.041 0.000 2.671 44 G HA2 0.430 4.390 3.960 0.000 0.000 0.275 44 G HA3 0.430 4.390 3.960 0.000 0.000 0.275 44 G C -0.601 174.339 174.900 0.066 0.000 1.368 44 G CA -0.869 44.258 45.100 0.044 0.000 1.044 44 G HN 0.347 nan 8.290 nan 0.000 0.543 45 L N 0.166 121.435 121.223 0.077 0.000 2.349 45 L HA 0.415 4.755 4.340 0.000 0.000 0.275 45 L C 0.217 177.174 176.870 0.145 0.000 1.115 45 L CA -0.103 54.812 54.840 0.125 0.000 0.820 45 L CB 1.250 43.390 42.059 0.135 0.000 1.135 45 L HN 0.530 nan 8.230 nan 0.000 0.445 46 E N 2.554 122.855 120.200 0.169 0.000 2.241 46 E HA 0.137 4.487 4.350 0.000 0.000 0.263 46 E C -1.574 175.180 176.600 0.257 0.000 0.882 46 E CA -0.787 55.722 56.400 0.183 0.000 0.769 46 E CB 1.320 31.087 29.700 0.111 0.000 1.185 46 E HN 0.486 nan 8.360 nan 0.000 0.415 47 W N 5.577 126.950 121.300 0.121 0.000 2.266 47 W HA 0.214 4.875 4.660 0.000 0.000 0.317 47 W C -0.321 176.288 176.519 0.150 0.000 1.310 47 W CA -0.047 57.382 57.345 0.139 0.000 1.207 47 W CB 1.041 30.562 29.460 0.102 0.000 1.199 47 W HN 0.389 nan 8.180 nan 0.000 0.544 48 V N 5.254 124.884 119.914 -0.474 0.000 2.908 48 V HA 0.520 4.640 4.120 0.000 0.000 0.240 48 V C 0.979 176.643 176.094 -0.715 0.000 1.117 48 V CA 0.911 63.001 62.300 -0.350 0.000 1.133 48 V CB -0.154 31.688 31.823 0.032 0.000 0.857 48 V HN 0.826 nan 8.190 nan 0.000 0.478 49 G N -0.047 108.040 108.800 -1.189 0.000 2.349 49 G HA2 0.542 4.502 3.960 0.000 0.000 0.294 49 G HA3 0.542 4.502 3.960 0.000 0.000 0.294 49 G C -2.156 172.491 174.900 -0.421 0.000 1.380 49 G CA -0.011 44.510 45.100 -0.964 0.000 0.811 49 G HN 0.431 nan 8.290 nan 0.000 0.519 50 L N -1.537 119.669 121.223 -0.028 0.000 2.502 50 L HA 0.977 5.317 4.340 0.000 0.000 0.253 50 L C -0.557 176.350 176.870 0.061 0.000 1.070 50 L CA -0.939 54.001 54.840 0.166 0.000 0.871 50 L CB 1.706 44.005 42.059 0.401 0.000 1.487 50 L HN 1.040 nan 8.230 nan 0.000 0.408 51 I N -1.466 119.153 120.570 0.081 0.000 3.710 51 I HA 0.672 4.842 4.170 0.000 0.000 0.293 51 I C -2.430 173.702 176.117 0.024 0.000 1.170 51 I CA -1.555 59.766 61.300 0.035 0.000 1.186 51 I CB 2.691 40.731 38.000 0.066 0.000 1.308 51 I HN 0.651 nan 8.210 nan 0.000 0.437 52 P HA 0.141 nan 4.420 nan 0.000 0.489 52 P C 0.073 177.360 177.300 -0.021 0.000 1.217 52 P CA -0.031 62.954 63.100 -0.191 0.000 2.035 52 P CB 0.456 31.702 31.700 -0.757 0.000 1.397 53 Y N 0.867 121.117 120.300 -0.083 0.000 2.421 53 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 53 Y C 1.331 177.230 175.900 -0.002 0.000 1.136 53 Y CA 1.721 59.803 58.100 -0.029 0.000 1.255 53 Y CB 0.029 38.470 38.460 -0.032 0.000 0.991 53 Y HN -0.178 nan 8.280 nan 0.000 0.552 54 N N -1.716 117.057 118.700 0.121 0.000 2.200 54 N HA 0.139 4.879 4.740 0.000 0.000 0.233 54 N C 1.071 176.647 175.510 0.110 0.000 1.236 54 N CA 0.966 54.104 53.050 0.147 0.000 0.845 54 N CB 0.892 39.544 38.487 0.274 0.000 1.257 54 N HN 0.271 nan 8.380 nan 0.000 0.472 55 G N 0.371 109.228 108.800 0.094 0.000 2.184 55 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 55 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 55 G C 0.087 175.035 174.900 0.080 0.000 0.975 55 G CA 0.375 45.523 45.100 0.081 0.000 0.642 55 G HN 0.366 nan 8.290 nan 0.000 0.536 56 F N 2.418 122.348 119.950 -0.034 0.000 2.543 56 F HA 0.531 5.058 4.527 0.000 0.000 0.375 56 F C 0.348 176.046 175.800 -0.170 0.000 1.075 56 F CA -0.515 57.423 58.000 -0.103 0.000 1.225 56 F CB 0.460 39.390 39.000 -0.116 0.000 1.099 56 F HN 0.087 nan 8.300 nan 0.000 0.561 57 N N 5.251 123.357 118.700 -0.990 0.000 2.362 57 N HA 0.428 5.168 4.740 0.000 0.000 0.299 57 N C -1.752 173.112 175.510 -1.077 0.000 1.170 57 N CA -0.499 52.062 53.050 -0.814 0.000 0.825 57 N CB 1.590 39.721 38.487 -0.593 0.000 1.299 57 N HN 0.631 nan 8.380 nan 0.000 0.502 58 Y N 0.143 120.062 120.300 -0.635 0.000 2.504 58 Y HA 0.386 4.936 4.550 0.000 0.000 0.344 58 Y C -1.088 174.515 175.900 -0.494 0.000 1.023 58 Y CA -0.853 57.042 58.100 -0.341 0.000 1.020 58 Y CB 1.815 40.345 38.460 0.117 0.000 1.282 58 Y HN 0.410 nan 8.280 nan 0.000 0.454 59 Y N 0.896 121.377 120.300 0.302 0.000 2.512 59 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 59 Y C -0.099 175.899 175.900 0.164 0.000 0.990 59 Y CA -1.430 56.728 58.100 0.097 0.000 1.033 59 Y CB 1.863 40.351 38.460 0.047 0.000 1.259 59 Y HN 0.638 nan 8.280 nan 0.000 0.461 60 A N 1.522 124.471 122.820 0.216 0.000 2.450 60 A HA 0.146 4.466 4.320 0.000 0.000 0.255 60 A C 0.627 178.293 177.584 0.137 0.000 1.096 60 A CA -0.370 51.808 52.037 0.236 0.000 0.778 60 A CB 0.089 19.183 19.000 0.158 0.000 1.031 60 A HN 0.931 nan 8.150 nan 0.000 0.494 61 D N 1.734 122.212 120.400 0.131 0.000 2.157 61 D HA -0.225 4.415 4.640 0.000 0.000 0.191 61 D C 2.297 178.605 176.300 0.013 0.000 1.004 61 D CA 2.412 56.454 54.000 0.070 0.000 0.854 61 D CB -0.246 40.591 40.800 0.062 0.000 0.936 61 D HN 0.729 nan 8.370 nan 0.000 0.446 62 S N -0.803 114.898 115.700 0.002 0.000 2.493 62 S HA -0.100 4.371 4.470 0.000 0.000 0.243 62 S C 1.634 176.138 174.600 -0.160 0.000 0.991 62 S CA 0.744 58.911 58.200 -0.054 0.000 0.957 62 S CB 0.135 63.314 63.200 -0.036 0.000 0.756 62 S HN 0.153 nan 8.310 nan 0.000 0.521 63 V N -0.112 119.682 119.914 -0.199 0.000 3.382 63 V HA 0.377 4.498 4.120 0.000 0.000 0.296 63 V C 0.304 176.227 176.094 -0.286 0.000 1.529 63 V CA -0.450 61.589 62.300 -0.436 0.000 1.048 63 V CB 0.242 31.669 31.823 -0.660 0.000 0.878 63 V HN 0.368 nan 8.190 nan 0.000 0.442 64 K N 0.333 120.650 120.400 -0.138 0.000 2.350 64 K HA 0.449 4.769 4.320 0.000 0.000 0.279 64 K C 1.171 177.702 176.600 -0.116 0.000 1.027 64 K CA 1.052 57.269 56.287 -0.118 0.000 0.969 64 K CB 0.763 33.260 32.500 -0.004 0.000 0.954 64 K HN 0.367 nan 8.250 nan 0.000 0.474 65 G N 3.190 111.901 108.800 -0.148 0.000 2.176 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 65 G C 0.752 175.612 174.900 -0.065 0.000 0.979 65 G CA 0.553 45.596 45.100 -0.095 0.000 0.641 65 G HN 0.710 nan 8.290 nan 0.000 0.530 66 R N -1.662 118.809 120.500 -0.049 0.000 2.302 66 R HA 0.433 4.774 4.340 0.000 0.000 0.187 66 R C 0.103 176.543 176.300 0.233 0.000 0.904 66 R CA 0.141 56.295 56.100 0.089 0.000 1.105 66 R CB 0.315 30.689 30.300 0.122 0.000 1.239 66 R HN 0.193 nan 8.270 nan 0.000 0.620 67 F N 1.433 121.250 119.950 -0.221 0.000 2.421 67 F HA 0.417 4.944 4.527 0.000 0.000 0.337 67 F C 0.440 176.008 175.800 -0.388 0.000 1.105 67 F CA -1.189 56.671 58.000 -0.235 0.000 1.049 67 F CB 1.656 40.562 39.000 -0.156 0.000 1.139 67 F HN -0.065 nan 8.300 nan 0.000 0.479 68 T N 0.942 115.438 114.554 -0.098 0.000 2.906 68 T HA 0.840 5.190 4.350 0.000 0.000 0.295 68 T C -0.697 174.093 174.700 0.150 0.000 1.061 68 T CA -0.763 61.321 62.100 -0.027 0.000 1.000 68 T CB 1.996 70.838 68.868 -0.043 0.000 1.103 68 T HN 0.328 nan 8.240 nan 0.000 0.486 69 I N 2.317 123.092 120.570 0.341 0.000 2.433 69 I HA 0.567 4.737 4.170 0.000 0.000 0.292 69 I C 0.273 176.521 176.117 0.218 0.000 1.001 69 I CA -0.643 60.806 61.300 0.247 0.000 1.119 69 I CB 2.114 40.284 38.000 0.283 0.000 1.289 69 I HN 0.970 nan 8.210 nan 0.000 0.438 70 S N 4.295 120.141 115.700 0.243 0.000 2.745 70 S HA 0.985 5.455 4.470 0.000 0.000 0.306 70 S C -0.741 174.070 174.600 0.353 0.000 1.137 70 S CA -0.845 57.502 58.200 0.244 0.000 0.900 70 S CB 2.440 65.754 63.200 0.189 0.000 1.176 70 S HN 0.828 nan 8.310 nan 0.000 0.520 71 A N 0.480 123.498 122.820 0.330 0.000 2.547 71 A HA 0.680 5.001 4.320 0.000 0.000 0.297 71 A C -1.228 176.569 177.584 0.354 0.000 1.056 71 A CA -0.781 51.486 52.037 0.383 0.000 0.688 71 A CB 0.947 20.154 19.000 0.345 0.000 1.282 71 A HN 0.920 nan 8.150 nan 0.000 0.400 72 N N 1.127 120.059 118.700 0.387 0.000 2.462 72 N HA 0.307 5.047 4.740 0.000 0.000 0.242 72 N C 1.257 176.889 175.510 0.203 0.000 1.010 72 N CA 0.299 53.502 53.050 0.256 0.000 0.939 72 N CB 0.942 39.584 38.487 0.258 0.000 1.127 72 N HN 0.709 nan 8.380 nan 0.000 0.509 73 T N -0.558 114.119 114.554 0.206 0.000 2.951 73 T HA -0.144 4.206 4.350 0.000 0.000 0.268 73 T C 1.944 176.708 174.700 0.106 0.000 1.073 73 T CA 1.291 63.542 62.100 0.253 0.000 1.134 73 T CB -0.273 68.711 68.868 0.193 0.000 0.884 73 T HN 0.433 nan 8.240 nan 0.000 0.479 74 S N 0.579 116.310 115.700 0.051 0.000 2.453 74 S HA 0.092 4.562 4.470 0.000 0.000 0.231 74 S C 1.858 176.430 174.600 -0.047 0.000 1.005 74 S CA 0.589 58.790 58.200 0.002 0.000 0.949 74 S CB -0.330 62.874 63.200 0.007 0.000 0.774 74 S HN 0.462 nan 8.310 nan 0.000 0.510 75 K N 1.382 121.745 120.400 -0.061 0.000 2.358 75 K HA 0.297 4.617 4.320 0.000 0.000 0.197 75 K C -0.128 176.299 176.600 -0.289 0.000 1.025 75 K CA -0.070 56.150 56.287 -0.113 0.000 1.104 75 K CB -0.129 32.356 32.500 -0.025 0.000 0.855 75 K HN 0.281 nan 8.250 nan 0.000 0.531 76 N N 1.350 119.768 118.700 -0.470 0.000 2.702 76 N HA -0.177 4.563 4.740 0.000 0.000 0.255 76 N C -1.165 173.657 175.510 -1.146 0.000 0.983 76 N CA 1.451 53.808 53.050 -1.154 0.000 0.768 76 N CB -1.309 36.663 38.487 -0.859 0.000 0.918 76 N HN 0.156 nan 8.380 nan 0.000 0.540 77 T N -0.361 113.759 114.554 -0.722 0.000 2.886 77 T HA 0.693 5.043 4.350 0.000 0.000 0.292 77 T C -0.029 174.535 174.700 -0.227 0.000 1.012 77 T CA -0.508 61.320 62.100 -0.453 0.000 0.982 77 T CB 2.360 70.974 68.868 -0.423 0.000 1.018 77 T HN 0.332 nan 8.240 nan 0.000 0.451 78 A N 2.579 125.321 122.820 -0.130 0.000 2.324 78 A HA 0.847 5.167 4.320 0.000 0.000 0.330 78 A C -1.544 175.972 177.584 -0.114 0.000 1.165 78 A CA -0.673 51.404 52.037 0.067 0.000 0.813 78 A CB 0.643 19.820 19.000 0.295 0.000 1.197 78 A HN 0.806 nan 8.150 nan 0.000 0.484 79 Y N 0.482 120.977 120.300 0.324 0.000 2.429 79 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 79 Y C -0.309 175.612 175.900 0.035 0.000 1.004 79 Y CA -0.825 57.384 58.100 0.181 0.000 1.075 79 Y CB 2.017 40.511 38.460 0.057 0.000 1.214 79 Y HN 0.554 nan 8.280 nan 0.000 0.455 80 L N 3.571 124.657 121.223 -0.228 0.000 2.295 80 L HA 0.481 4.821 4.340 0.000 0.000 0.281 80 L C -0.570 176.029 176.870 -0.451 0.000 1.018 80 L CA -0.559 53.936 54.840 -0.576 0.000 0.841 80 L CB 0.850 42.058 42.059 -1.419 0.000 1.218 80 L HN 0.675 nan 8.230 nan 0.000 0.424 81 Q N 4.282 123.907 119.800 -0.291 0.000 2.259 81 Q HA 0.813 5.153 4.340 0.000 0.000 0.246 81 Q C -1.670 174.054 176.000 -0.461 0.000 0.920 81 Q CA 0.063 55.685 55.803 -0.302 0.000 0.895 81 Q CB 1.144 29.777 28.738 -0.175 0.000 1.220 81 Q HN 0.745 nan 8.270 nan 0.000 0.439 82 L N 2.435 123.701 121.223 0.072 0.000 2.700 82 L HA 0.487 4.827 4.340 0.000 0.000 0.255 82 L C -0.895 176.025 176.870 0.083 0.000 0.933 82 L CA -0.680 54.223 54.840 0.105 0.000 0.920 82 L CB 1.967 44.064 42.059 0.064 0.000 1.472 82 L HN 0.707 nan 8.230 nan 0.000 0.426 83 R N 0.676 121.235 120.500 0.098 0.000 2.923 83 R HA 0.709 5.050 4.340 0.000 0.000 0.252 83 R C 0.605 176.959 176.300 0.089 0.000 1.130 83 R CA -0.341 55.804 56.100 0.075 0.000 1.043 83 R CB 1.367 31.701 30.300 0.058 0.000 1.205 83 R HN 0.713 nan 8.270 nan 0.000 0.495 84 A N 1.059 123.925 122.820 0.077 0.000 1.972 84 A HA -0.153 4.167 4.320 0.000 0.000 0.219 84 A C 1.494 179.133 177.584 0.093 0.000 1.169 84 A CA 1.340 53.430 52.037 0.087 0.000 0.635 84 A CB -0.362 18.683 19.000 0.075 0.000 0.810 84 A HN 0.764 nan 8.150 nan 0.000 0.446 85 E N 0.278 120.525 120.200 0.079 0.000 2.511 85 E HA -0.095 4.256 4.350 0.000 0.000 0.196 85 E C -0.129 176.527 176.600 0.094 0.000 1.066 85 E CA 0.667 57.111 56.400 0.073 0.000 0.871 85 E CB -0.328 29.402 29.700 0.049 0.000 0.863 85 E HN 0.532 nan 8.360 nan 0.000 0.520 86 D N 1.456 121.938 120.400 0.137 0.000 2.339 86 D HA 0.018 4.658 4.640 0.000 0.000 0.217 86 D C -0.106 176.361 176.300 0.278 0.000 1.050 86 D CA 0.263 54.401 54.000 0.230 0.000 0.856 86 D CB 0.234 41.219 40.800 0.309 0.000 0.922 86 D HN -0.002 nan 8.370 nan 0.000 0.518 87 T N 1.483 116.150 114.554 0.189 0.000 2.817 87 T HA 0.468 4.819 4.350 0.000 0.000 0.295 87 T C 0.226 175.014 174.700 0.146 0.000 0.958 87 T CA 0.006 62.214 62.100 0.180 0.000 1.157 87 T CB 0.978 69.925 68.868 0.132 0.000 0.898 87 T HN 0.149 nan 8.240 nan 0.000 0.536 88 A N 2.949 125.871 122.820 0.170 0.000 2.522 88 A HA 0.564 4.884 4.320 0.000 0.000 0.291 88 A C -1.055 176.545 177.584 0.027 0.000 1.039 88 A CA -0.845 51.202 52.037 0.017 0.000 0.643 88 A CB 0.709 19.606 19.000 -0.171 0.000 1.310 88 A HN 0.559 nan 8.150 nan 0.000 0.436 89 V N 1.304 121.176 119.914 -0.069 0.000 2.455 89 V HA 0.332 4.452 4.120 0.000 0.000 0.273 89 V C -1.000 174.966 176.094 -0.214 0.000 1.045 89 V CA 0.219 62.452 62.300 -0.112 0.000 0.976 89 V CB 0.199 31.896 31.823 -0.210 0.000 0.993 89 V HN 0.623 nan 8.190 nan 0.000 0.475 90 Y N 4.921 125.171 120.300 -0.083 0.000 2.353 90 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 90 Y C -0.062 175.926 175.900 0.147 0.000 0.972 90 Y CA -0.496 57.675 58.100 0.119 0.000 1.157 90 Y CB 0.668 39.231 38.460 0.172 0.000 1.157 90 Y HN 0.526 nan 8.280 nan 0.000 0.495 91 Y N 2.018 122.580 120.300 0.435 0.000 2.419 91 Y HA 0.519 5.070 4.550 0.000 0.000 0.328 91 Y C 0.360 176.313 175.900 0.087 0.000 1.162 91 Y CA -0.987 57.303 58.100 0.317 0.000 1.174 91 Y CB 1.248 39.969 38.460 0.435 0.000 1.228 91 Y HN 0.657 nan 8.280 nan 0.000 0.473 92 c N 1.002 119.553 118.600 -0.081 0.000 2.455 92 c HA 1.014 5.584 4.570 0.000 0.000 0.320 92 c C -0.396 173.484 174.090 -0.351 0.000 1.226 92 c CA -0.668 55.315 56.329 -0.576 0.000 1.569 92 c CB 0.135 41.951 42.510 -1.156 0.000 2.200 92 c HN 1.012 nan 8.230 nan 0.000 0.491 93 A N 3.428 125.943 122.820 -0.509 0.000 2.556 93 A HA 0.929 5.249 4.320 0.000 0.000 0.294 93 A C -0.640 176.701 177.584 -0.406 0.000 1.091 93 A CA -0.878 50.792 52.037 -0.611 0.000 0.704 93 A CB 1.235 19.310 19.000 -1.541 0.000 1.300 93 A HN 1.240 nan 8.150 nan 0.000 0.406 94 R N 1.560 121.884 120.500 -0.294 0.000 2.312 94 R HA 0.450 4.791 4.340 0.000 0.000 0.311 94 R C -1.184 175.014 176.300 -0.170 0.000 1.004 94 R CA -0.569 55.409 56.100 -0.203 0.000 0.902 94 R CB 0.654 30.767 30.300 -0.312 0.000 1.073 94 R HN 0.584 nan 8.270 nan 0.000 0.457 95 N N 2.205 120.841 118.700 -0.107 0.000 2.470 95 N HA 0.184 4.924 4.740 0.000 0.000 0.268 95 N C -0.985 174.492 175.510 -0.055 0.000 1.136 95 N CA -0.023 52.990 53.050 -0.061 0.000 0.961 95 N CB 1.763 40.238 38.487 -0.019 0.000 1.067 95 N HN 0.740 nan 8.380 nan 0.000 0.468 96 A N 3.635 126.442 122.820 -0.022 0.000 2.323 96 A HA 0.413 4.734 4.320 0.000 0.000 0.305 96 A C 0.289 177.889 177.584 0.026 0.000 1.275 96 A CA -0.692 51.345 52.037 0.001 0.000 0.804 96 A CB 0.348 19.364 19.000 0.027 0.000 1.152 96 A HN 0.647 nan 8.150 nan 0.000 0.487 97 L N 2.178 123.386 121.223 -0.026 0.000 2.506 97 L HA 0.069 4.409 4.340 0.000 0.000 0.281 97 L C 1.068 177.940 176.870 0.002 0.000 1.228 97 L CA 0.514 55.301 54.840 -0.089 0.000 0.850 97 L CB 0.180 42.187 42.059 -0.086 0.000 1.110 97 L HN 0.986 nan 8.230 nan 0.000 0.496 98 Y N -0.710 119.574 120.300 -0.026 0.000 2.728 98 Y HA 0.346 4.896 4.550 0.000 0.000 0.267 98 Y C 1.706 177.593 175.900 -0.022 0.000 1.169 98 Y CA 0.073 58.160 58.100 -0.023 0.000 1.168 98 Y CB -0.393 38.054 38.460 -0.022 0.000 1.370 98 Y HN 0.386 nan 8.280 nan 0.000 0.482 99 G N 1.992 110.837 108.800 0.075 0.000 2.838 99 G HA2 0.184 4.145 3.960 0.000 0.000 0.210 99 G HA3 0.184 4.145 3.960 0.000 0.000 0.210 99 G C 0.528 175.431 174.900 0.006 0.000 1.153 99 G CA -0.138 45.034 45.100 0.120 0.000 0.778 99 G HN 0.121 nan 8.290 nan 0.000 0.539 100 M N 2.642 122.301 119.600 0.099 0.000 2.094 100 M HA 0.258 4.739 4.480 0.000 0.000 0.348 100 M C -0.026 176.351 176.300 0.129 0.000 1.267 100 M CA -0.323 54.969 55.300 -0.014 0.000 1.125 100 M CB 1.126 33.605 32.600 -0.202 0.000 1.527 100 M HN 0.126 nan 8.290 nan 0.000 0.447 101 D N 1.994 122.414 120.400 0.032 0.000 2.259 101 D HA -0.043 4.597 4.640 0.000 0.000 0.216 101 D C -0.240 175.995 176.300 -0.107 0.000 0.961 101 D CA 1.012 55.005 54.000 -0.012 0.000 0.878 101 D CB -0.090 40.676 40.800 -0.057 0.000 1.009 101 D HN 0.453 nan 8.370 nan 0.000 0.490 102 Y N -0.776 119.540 120.300 0.026 0.000 2.352 102 Y HA 0.458 5.008 4.550 0.000 0.000 0.339 102 Y C -0.610 175.320 175.900 0.050 0.000 0.992 102 Y CA -1.088 57.062 58.100 0.084 0.000 1.100 102 Y CB 1.307 39.754 38.460 -0.022 0.000 1.192 102 Y HN -0.173 nan 8.280 nan 0.000 0.458 103 W N 0.905 122.255 121.300 0.084 0.000 2.781 103 W HA 0.704 5.364 4.660 0.000 0.000 0.345 103 W C 0.358 176.938 176.519 0.102 0.000 1.085 103 W CA -1.235 56.140 57.345 0.051 0.000 1.198 103 W CB 1.244 30.675 29.460 -0.048 0.000 1.423 103 W HN 0.668 nan 8.180 nan 0.000 0.532 104 G N 0.461 109.470 108.800 0.348 0.000 2.563 104 G HA2 0.336 4.296 3.960 0.000 0.000 0.283 104 G HA3 0.336 4.296 3.960 0.000 0.000 0.283 104 G C 0.211 175.344 174.900 0.388 0.000 1.309 104 G CA -0.332 44.938 45.100 0.284 0.000 1.022 104 G HN 0.482 nan 8.290 nan 0.000 0.501 105 Q N -1.080 118.887 119.800 0.278 0.000 2.269 105 Q HA 0.401 4.742 4.340 0.000 0.000 0.201 105 Q C 1.114 177.259 176.000 0.243 0.000 0.946 105 Q CA 0.463 56.424 55.803 0.263 0.000 0.877 105 Q CB -0.269 28.556 28.738 0.146 0.000 0.963 105 Q HN 1.583 nan 8.270 nan 0.000 0.472 106 G N 0.041 108.904 108.800 0.105 0.000 2.697 106 G HA2 0.111 4.071 3.960 0.000 0.000 0.686 106 G HA3 0.111 4.071 3.960 0.000 0.000 0.686 106 G C -0.490 174.374 174.900 -0.061 0.000 1.179 106 G CA -0.528 44.440 45.100 -0.221 0.000 0.765 106 G HN 0.597 nan 8.290 nan 0.000 0.649 107 T N -0.645 113.903 114.554 -0.010 0.000 2.893 107 T HA 0.713 5.063 4.350 0.000 0.000 0.291 107 T C 0.152 174.876 174.700 0.041 0.000 1.028 107 T CA -0.844 61.268 62.100 0.020 0.000 0.995 107 T CB 2.289 71.187 68.868 0.049 0.000 1.051 107 T HN 1.125 nan 8.240 nan 0.000 0.470 108 L N 3.150 124.382 121.223 0.015 0.000 2.315 108 L HA 0.498 4.839 4.340 0.000 0.000 0.283 108 L C -0.801 176.099 176.870 0.049 0.000 1.089 108 L CA -0.676 54.184 54.840 0.034 0.000 0.833 108 L CB 0.490 42.540 42.059 -0.015 0.000 1.170 108 L HN 0.578 nan 8.230 nan 0.000 0.442 109 V N 3.575 123.567 119.914 0.131 0.000 2.427 109 V HA 0.405 4.526 4.120 0.000 0.000 0.286 109 V C 0.281 176.434 176.094 0.099 0.000 1.034 109 V CA -0.430 61.908 62.300 0.063 0.000 0.893 109 V CB 1.514 33.315 31.823 -0.038 0.000 0.982 109 V HN 0.801 nan 8.190 nan 0.000 0.452 110 T N 3.926 118.512 114.554 0.054 0.000 2.881 110 T HA 0.576 4.927 4.350 0.000 0.000 0.291 110 T C -1.069 173.688 174.700 0.095 0.000 0.990 110 T CA -0.428 61.716 62.100 0.073 0.000 0.976 110 T CB 1.406 70.287 68.868 0.020 0.000 0.970 110 T HN 0.333 nan 8.240 nan 0.000 0.438 111 V N 4.854 124.839 119.914 0.118 0.000 2.311 111 V HA 0.745 4.866 4.120 0.000 0.000 0.275 111 V C 0.181 176.357 176.094 0.137 0.000 1.022 111 V CA -0.384 61.982 62.300 0.111 0.000 0.830 111 V CB 0.701 32.585 31.823 0.101 0.000 1.012 111 V HN 1.008 nan 8.190 nan 0.000 0.452 112 S N 2.858 118.647 115.700 0.148 0.000 2.547 112 S HA 0.382 4.852 4.470 0.000 0.000 0.270 112 S C 0.809 175.469 174.600 0.100 0.000 1.150 112 S CA -0.150 58.145 58.200 0.159 0.000 0.850 112 S CB 2.306 65.694 63.200 0.313 0.000 1.118 112 S HN 0.526 nan 8.310 nan 0.000 0.461 113 S N 1.705 117.431 115.700 0.044 0.000 2.428 113 S HA 0.223 4.693 4.470 0.000 0.000 0.230 113 S C 1.149 175.734 174.600 -0.025 0.000 1.014 113 S CA 0.656 58.861 58.200 0.008 0.000 0.957 113 S CB -0.469 62.724 63.200 -0.013 0.000 0.784 113 S HN 1.007 nan 8.310 nan 0.000 0.499 114 A N 1.585 124.351 122.820 -0.091 0.000 2.475 114 A HA 0.419 4.739 4.320 0.000 0.000 0.239 114 A C 0.568 178.083 177.584 -0.115 0.000 1.087 114 A CA 0.004 51.888 52.037 -0.254 0.000 0.779 114 A CB 0.131 18.668 19.000 -0.773 0.000 1.036 114 A HN 0.275 nan 8.150 nan 0.000 0.506 115 S N -0.802 114.819 115.700 -0.132 0.000 2.651 115 S HA 0.523 4.993 4.470 0.000 0.000 0.291 115 S C 0.288 174.970 174.600 0.136 0.000 1.141 115 S CA -0.441 57.770 58.200 0.018 0.000 1.027 115 S CB 1.240 64.441 63.200 0.000 0.000 1.043 115 S HN 0.784 nan 8.310 nan 0.000 0.530 116 T N 3.522 118.196 114.554 0.201 0.000 2.919 116 T HA 0.270 4.620 4.350 0.000 0.000 0.302 116 T C -0.188 174.650 174.700 0.230 0.000 1.031 116 T CA 0.007 62.276 62.100 0.282 0.000 1.127 116 T CB 0.185 69.174 68.868 0.202 0.000 0.952 116 T HN 0.208 nan 8.240 nan 0.000 0.540 117 K N 1.243 121.823 120.400 0.300 0.000 2.535 117 K HA 0.446 4.766 4.320 0.000 0.000 0.251 117 K C -0.002 176.734 176.600 0.227 0.000 0.942 117 K CA -0.568 55.847 56.287 0.214 0.000 0.798 117 K CB 2.232 34.830 32.500 0.164 0.000 1.267 117 K HN 0.796 nan 8.250 nan 0.000 0.434 118 G N 3.290 112.183 108.800 0.154 0.000 2.503 118 G HA2 0.365 4.325 3.960 0.000 0.000 0.257 118 G HA3 0.365 4.325 3.960 0.000 0.000 0.257 118 G C -2.378 172.528 174.900 0.011 0.000 1.214 118 G CA -0.738 44.416 45.100 0.091 0.000 0.839 118 G HN 0.247 nan 8.290 nan 0.000 0.559 119 P HA 0.283 nan 4.420 nan 0.000 0.281 119 P C -0.417 176.819 177.300 -0.107 0.000 1.249 119 P CA -0.451 62.616 63.100 -0.054 0.000 0.810 119 P CB 1.637 33.224 31.700 -0.188 0.000 1.008 120 S N 0.342 115.959 115.700 -0.138 0.000 2.554 120 S HA 0.393 4.863 4.470 0.000 0.000 0.278 120 S C -0.037 174.196 174.600 -0.610 0.000 1.242 120 S CA -0.575 57.392 58.200 -0.389 0.000 1.051 120 S CB 0.696 63.654 63.200 -0.404 0.000 0.986 120 S HN 0.217 nan 8.310 nan 0.000 0.502 121 V N 4.147 123.634 119.914 -0.711 0.000 2.378 121 V HA 0.524 4.644 4.120 0.000 0.000 0.288 121 V C -1.153 174.573 176.094 -0.614 0.000 1.016 121 V CA -0.538 61.446 62.300 -0.527 0.000 0.840 121 V CB 0.371 32.029 31.823 -0.274 0.000 0.994 121 V HN 0.713 nan 8.190 nan 0.000 0.431 122 F N 5.969 125.937 119.950 0.030 0.000 2.522 122 F HA 0.700 5.227 4.527 0.000 0.000 0.324 122 F C -2.131 173.704 175.800 0.058 0.000 1.077 122 F CA -2.922 55.102 58.000 0.040 0.000 0.944 122 F CB 1.857 40.882 39.000 0.042 0.000 1.175 122 F HN 0.273 nan 8.300 nan 0.000 0.468 123 P HA 0.303 nan 4.420 nan 0.000 0.276 123 P C -1.032 176.382 177.300 0.190 0.000 1.244 123 P CA -0.269 62.952 63.100 0.202 0.000 0.801 123 P CB 1.433 33.235 31.700 0.171 0.000 1.006 124 L N 1.392 122.725 121.223 0.184 0.000 2.337 124 L HA 0.461 4.802 4.340 0.000 0.000 0.269 124 L C 0.633 177.571 176.870 0.114 0.000 1.018 124 L CA -0.887 54.037 54.840 0.140 0.000 0.876 124 L CB 0.979 43.125 42.059 0.145 0.000 1.236 124 L HN 0.366 nan 8.230 nan 0.000 0.436 125 A N 4.632 127.507 122.820 0.093 0.000 2.440 125 A HA 0.524 4.845 4.320 0.000 0.000 0.251 125 A C -2.177 175.441 177.584 0.057 0.000 1.089 125 A CA -1.013 51.071 52.037 0.079 0.000 0.779 125 A CB -0.371 18.670 19.000 0.068 0.000 1.022 125 A HN 0.401 nan 8.150 nan 0.000 0.492 126 P HA 0.064 nan 4.420 nan 0.000 0.261 126 P C -0.013 177.304 177.300 0.028 0.000 1.203 126 P CA 0.285 63.403 63.100 0.030 0.000 0.767 126 P CB 0.557 32.277 31.700 0.033 0.000 0.785 127 S N 3.133 118.846 115.700 0.021 0.000 2.531 127 S HA 0.269 4.739 4.470 0.000 0.000 0.279 127 S C 0.632 175.241 174.600 0.015 0.000 1.305 127 S CA -0.481 57.729 58.200 0.018 0.000 1.058 127 S CB -0.153 63.055 63.200 0.014 0.000 0.899 127 S HN 0.475 nan 8.310 nan 0.000 0.493 135 T N 0.782 115.330 114.554 -0.011 0.000 2.893 135 T HA 0.758 5.108 4.350 0.000 0.000 0.291 135 T C -0.726 173.960 174.700 -0.024 0.000 1.028 135 T CA 0.399 62.485 62.100 -0.022 0.000 0.995 135 T CB 1.933 70.783 68.868 -0.029 0.000 1.051 135 T HN 1.127 nan 8.240 nan 0.000 0.470 136 A N 1.413 124.209 122.820 -0.039 0.000 2.342 136 A HA 0.887 5.207 4.320 0.000 0.000 0.323 136 A C -0.388 177.148 177.584 -0.081 0.000 1.125 136 A CA -0.835 51.177 52.037 -0.042 0.000 0.785 136 A CB 1.016 20.000 19.000 -0.026 0.000 1.221 136 A HN 1.060 nan 8.150 nan 0.000 0.463 137 A N 1.718 124.500 122.820 -0.063 0.000 2.304 137 A HA 0.736 5.057 4.320 0.000 0.000 0.323 137 A C -0.430 177.107 177.584 -0.079 0.000 1.195 137 A CA -0.398 51.590 52.037 -0.083 0.000 0.826 137 A CB 0.224 19.207 19.000 -0.029 0.000 1.184 137 A HN 1.904 nan 8.150 nan 0.000 0.496 138 L N 0.326 121.461 121.223 -0.147 0.000 2.327 138 L HA 1.103 5.444 4.340 0.000 0.000 0.258 138 L C 0.062 176.884 176.870 -0.080 0.000 1.024 138 L CA -0.069 54.714 54.840 -0.095 0.000 0.825 138 L CB 1.703 43.683 42.059 -0.133 0.000 1.386 138 L HN 1.145 nan 8.230 nan 0.000 0.417 139 G N -1.230 107.643 108.800 0.122 0.000 2.494 139 G HA2 0.568 4.528 3.960 0.000 0.000 0.308 139 G HA3 0.568 4.528 3.960 0.000 0.000 0.308 139 G C -1.983 173.193 174.900 0.460 0.000 1.263 139 G CA -0.292 45.018 45.100 0.350 0.000 0.840 139 G HN 0.833 nan 8.290 nan 0.000 0.479 140 c N -0.876 117.966 118.600 0.403 0.000 2.797 140 c HA 0.727 5.297 4.570 0.000 0.000 0.306 140 c C -0.886 173.317 174.090 0.189 0.000 1.207 140 c CA -0.487 55.977 56.329 0.225 0.000 1.507 140 c CB 1.206 43.746 42.510 0.051 0.000 2.028 140 c HN 0.780 nan 8.230 nan 0.000 0.475 141 L N 3.805 125.128 121.223 0.167 0.000 2.408 141 L HA 0.551 4.891 4.340 0.000 0.000 0.257 141 L C -0.549 176.398 176.870 0.129 0.000 1.053 141 L CA 0.106 55.056 54.840 0.184 0.000 0.922 141 L CB 0.754 42.964 42.059 0.251 0.000 1.261 141 L HN 0.512 nan 8.230 nan 0.000 0.458 142 V N 4.753 124.722 119.914 0.092 0.000 2.446 142 V HA 0.237 4.358 4.120 0.000 0.000 0.276 142 V C 0.455 176.657 176.094 0.180 0.000 1.030 142 V CA -0.070 62.259 62.300 0.048 0.000 1.033 142 V CB 0.574 32.398 31.823 0.001 0.000 0.993 142 V HN 0.646 nan 8.190 nan 0.000 0.477 143 K N 3.219 123.702 120.400 0.139 0.000 2.318 143 K HA 0.360 4.680 4.320 0.000 0.000 0.249 143 K C -0.884 175.826 176.600 0.183 0.000 0.942 143 K CA -0.728 55.675 56.287 0.194 0.000 0.808 143 K CB 1.251 33.903 32.500 0.254 0.000 1.189 143 K HN 0.711 nan 8.250 nan 0.000 0.428 144 D N 2.447 122.915 120.400 0.113 0.000 3.400 144 D HA -0.240 4.401 4.640 0.000 0.000 0.226 144 D C -1.192 175.179 176.300 0.119 0.000 1.152 144 D CA 1.326 55.361 54.000 0.059 0.000 1.008 144 D CB -1.145 39.700 40.800 0.074 0.000 0.866 144 D HN 0.498 nan 8.370 nan 0.000 0.402 145 Y N -0.931 119.398 120.300 0.048 0.000 2.615 145 Y HA 0.803 5.353 4.550 0.000 0.000 0.341 145 Y C -1.428 174.620 175.900 0.248 0.000 1.089 145 Y CA -1.718 56.383 58.100 0.002 0.000 1.049 145 Y CB 1.611 39.868 38.460 -0.339 0.000 1.296 145 Y HN 0.045 nan 8.280 nan 0.000 0.470 146 F N 3.026 123.166 119.950 0.317 0.000 2.672 146 F HA 0.734 5.261 4.527 0.000 0.000 0.311 146 F C -3.082 172.978 175.800 0.434 0.000 1.113 146 F CA -2.008 56.212 58.000 0.366 0.000 0.996 146 F CB 2.498 41.601 39.000 0.172 0.000 1.286 146 F HN 0.450 nan 8.300 nan 0.000 0.441 147 P HA 0.266 nan 4.420 nan 0.000 0.301 147 P C -0.911 176.335 177.300 -0.090 0.000 1.309 147 P CA -0.288 62.295 63.100 -0.863 0.000 0.782 147 P CB 1.040 32.234 31.700 -0.842 0.000 1.282 148 E N 0.199 120.258 120.200 -0.236 0.000 2.442 148 E HA 0.104 4.454 4.350 0.000 0.000 0.260 148 E C -1.816 174.743 176.600 -0.069 0.000 1.148 148 E CA -0.521 55.812 56.400 -0.113 0.000 0.976 148 E CB -0.616 28.916 29.700 -0.281 0.000 0.967 148 E HN 0.435 nan 8.360 nan 0.000 0.454 149 P HA 0.355 nan 4.420 nan 0.000 0.290 149 P C -1.035 176.258 177.300 -0.011 0.000 1.302 149 P CA -0.682 62.400 63.100 -0.029 0.000 0.893 149 P CB 1.339 33.008 31.700 -0.051 0.000 1.272 150 V N 0.344 120.213 119.914 -0.075 0.000 2.482 150 V HA 0.357 4.477 4.120 0.000 0.000 0.295 150 V C 0.301 176.335 176.094 -0.101 0.000 1.026 150 V CA -0.470 61.741 62.300 -0.149 0.000 0.856 150 V CB 1.421 32.974 31.823 -0.450 0.000 1.001 150 V HN 0.751 nan 8.190 nan 0.000 0.424 151 T N 2.340 116.844 114.554 -0.083 0.000 2.882 151 T HA 0.782 5.133 4.350 0.000 0.000 0.287 151 T C -0.495 174.150 174.700 -0.092 0.000 0.992 151 T CA -0.628 61.433 62.100 -0.065 0.000 1.076 151 T CB 1.751 70.590 68.868 -0.048 0.000 0.961 151 T HN 0.328 nan 8.240 nan 0.000 0.490 152 V N 2.631 122.495 119.914 -0.082 0.000 2.709 152 V HA 0.798 4.919 4.120 0.000 0.000 0.308 152 V C -0.052 175.967 176.094 -0.125 0.000 1.062 152 V CA -0.689 61.526 62.300 -0.141 0.000 0.901 152 V CB 2.035 33.780 31.823 -0.131 0.000 1.003 152 V HN 1.341 nan 8.190 nan 0.000 0.425 153 S N 2.492 118.062 115.700 -0.217 0.000 2.685 153 S HA 0.828 5.298 4.470 0.000 0.000 0.282 153 S C -1.983 172.438 174.600 -0.298 0.000 1.159 153 S CA -0.818 57.308 58.200 -0.123 0.000 0.833 153 S CB 1.951 65.132 63.200 -0.032 0.000 1.151 153 S HN 0.523 nan 8.310 nan 0.000 0.485 154 W N 0.770 122.080 121.300 0.016 0.000 2.739 154 W HA 0.557 5.217 4.660 0.000 0.000 0.331 154 W C -0.200 176.350 176.519 0.051 0.000 1.049 154 W CA -0.309 57.059 57.345 0.039 0.000 1.234 154 W CB 1.081 30.561 29.460 0.034 0.000 1.404 154 W HN 0.837 nan 8.180 nan 0.000 0.477 155 N N 1.670 120.542 118.700 0.286 0.000 2.710 155 N HA -0.245 4.495 4.740 0.000 0.000 0.249 155 N C 0.194 175.766 175.510 0.104 0.000 1.059 155 N CA 1.750 54.907 53.050 0.179 0.000 0.720 155 N CB -1.732 36.873 38.487 0.197 0.000 0.983 155 N HN 0.557 nan 8.380 nan 0.000 0.544 156 S N -3.267 112.472 115.700 0.066 0.000 3.587 156 S HA -0.135 4.335 4.470 0.000 0.000 0.337 156 S C 1.379 176.006 174.600 0.044 0.000 1.119 156 S CA 1.827 60.047 58.200 0.033 0.000 0.976 156 S CB -1.564 61.650 63.200 0.022 0.000 0.922 156 S HN 1.602 nan 8.310 nan 0.000 0.503 157 G N -0.704 108.138 108.800 0.070 0.000 2.253 157 G HA2 -0.017 3.943 3.960 0.000 0.000 0.209 157 G HA3 -0.017 3.943 3.960 0.000 0.000 0.209 157 G C 0.894 175.839 174.900 0.076 0.000 0.997 157 G CA 0.909 46.049 45.100 0.066 0.000 0.640 157 G HN 1.542 nan 8.290 nan 0.000 0.496 158 A N -0.044 122.827 122.820 0.085 0.000 1.835 158 A HA 0.451 4.771 4.320 0.000 0.000 0.215 158 A C 1.429 179.065 177.584 0.087 0.000 1.199 158 A CA 1.798 53.881 52.037 0.077 0.000 0.615 158 A CB -0.326 18.720 19.000 0.076 0.000 0.838 158 A HN 1.399 nan 8.150 nan 0.000 0.444 159 L N 1.335 122.637 121.223 0.131 0.000 2.407 159 L HA 0.354 4.695 4.340 0.000 0.000 0.282 159 L C 1.090 178.016 176.870 0.092 0.000 1.110 159 L CA 1.379 56.286 54.840 0.111 0.000 0.863 159 L CB 0.473 42.627 42.059 0.160 0.000 1.207 159 L HN 0.434 nan 8.230 nan 0.000 0.454 160 T N -0.184 114.391 114.554 0.034 0.000 2.989 160 T HA 0.153 4.503 4.350 0.000 0.000 0.250 160 T C 0.833 175.507 174.700 -0.043 0.000 0.981 160 T CA 0.517 62.629 62.100 0.021 0.000 0.980 160 T CB -0.155 68.730 68.868 0.029 0.000 1.133 160 T HN 0.523 nan 8.240 nan 0.000 0.489 161 S N 0.330 115.995 115.700 -0.058 0.000 2.549 161 S HA 0.458 4.928 4.470 0.000 0.000 0.283 161 S C 1.579 176.081 174.600 -0.163 0.000 1.320 161 S CA 0.773 58.920 58.200 -0.088 0.000 1.058 161 S CB -0.308 62.855 63.200 -0.062 0.000 0.882 161 S HN 1.540 nan 8.310 nan 0.000 0.498 162 G N 2.643 111.322 108.800 -0.202 0.000 2.184 162 G HA2 -0.224 3.737 3.960 0.000 0.000 0.264 162 G HA3 -0.224 3.737 3.960 0.000 0.000 0.264 162 G C 0.077 174.672 174.900 -0.508 0.000 0.975 162 G CA 0.208 45.118 45.100 -0.316 0.000 0.642 162 G HN 1.034 nan 8.290 nan 0.000 0.536 163 V N 2.752 122.418 119.914 -0.413 0.000 2.461 163 V HA 0.461 4.582 4.120 0.000 0.000 0.275 163 V C 0.096 175.962 176.094 -0.380 0.000 1.047 163 V CA -0.634 61.446 62.300 -0.367 0.000 0.955 163 V CB 1.167 32.908 31.823 -0.137 0.000 0.988 163 V HN 0.342 nan 8.190 nan 0.000 0.471 164 H N 2.480 121.477 119.070 -0.122 0.000 2.638 164 H HA 0.364 4.920 4.556 0.000 0.000 0.317 164 H C -0.102 175.089 175.328 -0.229 0.000 1.006 164 H CA -0.533 55.364 56.048 -0.250 0.000 1.222 164 H CB 1.496 30.998 29.762 -0.434 0.000 1.419 164 H HN 0.507 nan 8.280 nan 0.000 0.489 165 T N 5.190 119.723 114.554 -0.035 0.000 2.738 165 T HA 0.229 4.580 4.350 0.000 0.000 0.298 165 T C 0.486 175.158 174.700 -0.046 0.000 0.962 165 T CA -0.428 61.695 62.100 0.038 0.000 0.972 165 T CB -0.225 68.696 68.868 0.088 0.000 0.928 165 T HN 0.188 nan 8.240 nan 0.000 0.474 166 F N 4.117 124.138 119.950 0.119 0.000 2.418 166 F HA 0.319 4.846 4.527 0.000 0.000 0.341 166 F C -1.499 174.349 175.800 0.080 0.000 1.120 166 F CA -2.243 55.810 58.000 0.089 0.000 1.232 166 F CB -0.064 38.988 39.000 0.086 0.000 1.175 166 F HN 0.349 nan 8.300 nan 0.000 0.569 167 P HA 0.067 nan 4.420 nan 0.000 0.265 167 P C -0.809 176.601 177.300 0.184 0.000 1.187 167 P CA -0.163 63.035 63.100 0.163 0.000 0.766 167 P CB 0.354 32.136 31.700 0.136 0.000 0.820 168 A N 2.841 125.747 122.820 0.142 0.000 2.425 168 A HA 0.442 4.763 4.320 0.000 0.000 0.242 168 A C 0.197 177.903 177.584 0.204 0.000 1.077 168 A CA -0.197 51.944 52.037 0.172 0.000 0.781 168 A CB -0.083 18.971 19.000 0.090 0.000 1.020 168 A HN 0.469 nan 8.150 nan 0.000 0.494 169 V N 0.801 120.851 119.914 0.227 0.000 2.715 169 V HA 0.640 4.761 4.120 0.000 0.000 0.310 169 V C -0.098 176.112 176.094 0.192 0.000 1.054 169 V CA -1.004 61.413 62.300 0.195 0.000 0.928 169 V CB 1.496 33.377 31.823 0.096 0.000 1.007 169 V HN 0.836 nan 8.190 nan 0.000 0.437 170 L N 3.487 124.755 121.223 0.075 0.000 2.278 170 L HA 0.430 4.770 4.340 0.000 0.000 0.287 170 L C 0.399 177.187 176.870 -0.136 0.000 1.072 170 L CA -0.096 54.607 54.840 -0.229 0.000 0.819 170 L CB 1.144 43.057 42.059 -0.243 0.000 1.176 170 L HN 0.878 nan 8.230 nan 0.000 0.435 171 Q N 1.553 121.257 119.800 -0.160 0.000 2.368 171 Q HA 0.093 4.433 4.340 0.000 0.000 0.237 171 Q C 1.312 177.253 176.000 -0.097 0.000 0.987 171 Q CA -0.083 55.663 55.803 -0.094 0.000 0.896 171 Q CB 1.229 29.921 28.738 -0.077 0.000 1.241 171 Q HN 0.783 nan 8.270 nan 0.000 0.485 172 S N -0.123 115.539 115.700 -0.064 0.000 2.440 172 S HA -0.204 4.266 4.470 0.000 0.000 0.238 172 S C 1.738 176.297 174.600 -0.068 0.000 1.010 172 S CA 1.298 59.464 58.200 -0.058 0.000 0.972 172 S CB -0.372 62.804 63.200 -0.039 0.000 0.774 172 S HN 0.718 nan 8.310 nan 0.000 0.501 173 S N 0.910 116.568 115.700 -0.070 0.000 2.547 173 S HA 0.320 4.790 4.470 0.000 0.000 0.235 173 S C 1.713 176.249 174.600 -0.106 0.000 0.980 173 S CA 0.586 58.742 58.200 -0.073 0.000 0.941 173 S CB -0.775 62.392 63.200 -0.056 0.000 0.763 173 S HN 1.252 nan 8.310 nan 0.000 0.532 174 G N -0.052 108.664 108.800 -0.139 0.000 2.176 174 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 174 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 174 G C -0.193 174.568 174.900 -0.231 0.000 0.979 174 G CA 0.317 45.302 45.100 -0.192 0.000 0.641 174 G HN 0.530 nan 8.290 nan 0.000 0.530 175 L N -0.398 120.710 121.223 -0.192 0.000 2.334 175 L HA 0.794 5.134 4.340 0.000 0.000 0.270 175 L C 0.329 177.008 176.870 -0.317 0.000 1.018 175 L CA -1.547 53.192 54.840 -0.168 0.000 0.811 175 L CB 0.680 42.693 42.059 -0.077 0.000 1.271 175 L HN 0.054 nan 8.230 nan 0.000 0.443 176 Y N -0.246 119.857 120.300 -0.329 0.000 2.335 176 Y HA 0.630 5.180 4.550 0.000 0.000 0.323 176 Y C 0.545 176.054 175.900 -0.652 0.000 1.224 176 Y CA -0.242 57.535 58.100 -0.538 0.000 1.241 176 Y CB 1.766 39.736 38.460 -0.815 0.000 1.235 176 Y HN 0.649 nan 8.280 nan 0.000 0.492 177 S N 2.437 118.084 115.700 -0.088 0.000 2.556 177 S HA 0.847 5.317 4.470 0.000 0.000 0.271 177 S C -1.580 173.147 174.600 0.213 0.000 1.135 177 S CA -0.876 57.384 58.200 0.100 0.000 0.858 177 S CB 1.774 65.031 63.200 0.095 0.000 1.114 177 S HN 0.716 nan 8.310 nan 0.000 0.468 178 L N -1.321 120.074 121.223 0.287 0.000 2.409 178 L HA 0.993 5.333 4.340 0.000 0.000 0.255 178 L C -0.896 176.102 176.870 0.214 0.000 1.027 178 L CA -0.566 54.421 54.840 0.244 0.000 0.834 178 L CB 1.597 43.819 42.059 0.273 0.000 1.426 178 L HN 0.638 nan 8.230 nan 0.000 0.411 179 S N 0.393 116.237 115.700 0.240 0.000 2.500 179 S HA 0.791 5.262 4.470 0.000 0.000 0.301 179 S C -0.907 173.940 174.600 0.411 0.000 1.092 179 S CA -0.539 57.820 58.200 0.266 0.000 1.030 179 S CB 1.565 64.863 63.200 0.164 0.000 1.031 179 S HN 0.848 nan 8.310 nan 0.000 0.483 180 S N 2.173 118.089 115.700 0.359 0.000 2.500 180 S HA 0.863 5.333 4.470 0.000 0.000 0.301 180 S C -1.116 173.783 174.600 0.497 0.000 1.092 180 S CA -0.423 58.024 58.200 0.412 0.000 1.030 180 S CB 0.802 64.205 63.200 0.339 0.000 1.031 180 S HN 0.487 nan 8.310 nan 0.000 0.483 181 V N 3.528 123.673 119.914 0.386 0.000 3.147 181 V HA 0.822 4.942 4.120 0.000 0.000 0.306 181 V C -0.946 175.062 176.094 -0.142 0.000 1.209 181 V CA -0.636 61.770 62.300 0.177 0.000 1.023 181 V CB 2.102 34.087 31.823 0.269 0.000 1.059 181 V HN 0.739 nan 8.190 nan 0.000 0.435 182 V N 2.314 121.996 119.914 -0.386 0.000 2.969 182 V HA 0.775 4.896 4.120 0.000 0.000 0.304 182 V C -0.332 175.510 176.094 -0.420 0.000 1.192 182 V CA 0.191 62.173 62.300 -0.530 0.000 0.962 182 V CB 2.750 34.032 31.823 -0.900 0.000 1.045 182 V HN 1.156 nan 8.190 nan 0.000 0.428 183 T N 3.296 117.651 114.554 -0.332 0.000 2.907 183 T HA 0.858 5.208 4.350 0.000 0.000 0.284 183 T C -0.440 174.103 174.700 -0.263 0.000 1.004 183 T CA 0.007 61.963 62.100 -0.240 0.000 1.063 183 T CB 1.466 70.249 68.868 -0.142 0.000 0.992 183 T HN 1.863 nan 8.240 nan 0.000 0.483 184 V N -1.355 118.434 119.914 -0.210 0.000 3.120 184 V HA 0.757 4.878 4.120 0.000 0.000 0.303 184 V C -3.114 172.936 176.094 -0.074 0.000 1.238 184 V CA -2.854 59.349 62.300 -0.162 0.000 1.008 184 V CB 1.776 33.459 31.823 -0.233 0.000 1.064 184 V HN 0.817 nan 8.190 nan 0.000 0.434 185 P HA 0.160 nan 4.420 nan 0.000 0.267 185 P C 0.843 178.150 177.300 0.013 0.000 1.209 185 P CA 0.412 63.508 63.100 -0.007 0.000 0.763 185 P CB 1.238 32.940 31.700 0.004 0.000 0.816 186 S N 1.551 117.256 115.700 0.008 0.000 2.474 186 S HA -0.139 4.331 4.470 0.000 0.000 0.235 186 S C 1.863 176.480 174.600 0.028 0.000 0.997 186 S CA 1.032 59.243 58.200 0.019 0.000 0.949 186 S CB -1.028 62.178 63.200 0.010 0.000 0.766 186 S HN 0.592 nan 8.310 nan 0.000 0.517 187 S N 3.130 118.844 115.700 0.023 0.000 2.368 187 S HA -0.177 4.293 4.470 0.000 0.000 0.225 187 S C 2.050 176.668 174.600 0.031 0.000 1.030 187 S CA 1.358 59.571 58.200 0.022 0.000 0.999 187 S CB -1.201 62.008 63.200 0.016 0.000 0.844 187 S HN 0.758 nan 8.310 nan 0.000 0.459 188 S N 1.433 117.160 115.700 0.046 0.000 2.474 188 S HA 0.093 4.563 4.470 0.000 0.000 0.235 188 S C 0.688 175.331 174.600 0.071 0.000 0.997 188 S CA -0.134 58.100 58.200 0.057 0.000 0.949 188 S CB -0.876 62.378 63.200 0.091 0.000 0.766 188 S HN 0.294 nan 8.310 nan 0.000 0.517 189 L N 2.245 123.527 121.223 0.099 0.000 2.506 189 L HA 0.404 4.744 4.340 0.000 0.000 0.281 189 L C 1.868 178.764 176.870 0.044 0.000 1.228 189 L CA 1.602 56.507 54.840 0.107 0.000 0.850 189 L CB -0.663 41.454 42.059 0.097 0.000 1.110 189 L HN 0.509 nan 8.230 nan 0.000 0.496 190 G N 1.243 110.060 108.800 0.029 0.000 3.329 190 G HA2 -0.418 3.542 3.960 0.000 0.000 0.220 190 G HA3 -0.418 3.542 3.960 0.000 0.000 0.220 190 G C 1.038 175.925 174.900 -0.022 0.000 1.358 190 G CA 1.217 46.321 45.100 0.007 0.000 0.856 190 G HN 0.807 nan 8.290 nan 0.000 0.551 191 T N -1.346 113.192 114.554 -0.026 0.000 2.851 191 T HA 0.285 4.636 4.350 0.000 0.000 0.262 191 T C 1.219 175.866 174.700 -0.088 0.000 1.043 191 T CA 1.975 64.050 62.100 -0.042 0.000 1.140 191 T CB 0.013 68.865 68.868 -0.026 0.000 0.872 191 T HN 0.728 nan 8.240 nan 0.000 0.446 192 Q N 2.908 122.626 119.800 -0.136 0.000 2.256 192 Q HA 0.443 4.783 4.340 0.000 0.000 0.254 192 Q C -0.449 175.254 176.000 -0.494 0.000 0.916 192 Q CA -0.326 55.300 55.803 -0.296 0.000 0.932 192 Q CB 1.199 29.747 28.738 -0.316 0.000 1.207 192 Q HN 0.570 nan 8.270 nan 0.000 0.426 193 T N 1.135 115.407 114.554 -0.469 0.000 2.895 193 T HA 0.643 4.993 4.350 0.000 0.000 0.283 193 T C -0.959 173.451 174.700 -0.483 0.000 1.014 193 T CA -0.533 61.334 62.100 -0.387 0.000 1.037 193 T CB 0.644 69.434 68.868 -0.131 0.000 1.006 193 T HN 0.412 nan 8.240 nan 0.000 0.468 194 Y N 2.102 122.471 120.300 0.115 0.000 2.361 194 Y HA 0.605 5.156 4.550 0.000 0.000 0.337 194 Y C 0.145 176.211 175.900 0.278 0.000 0.965 194 Y CA -1.701 56.525 58.100 0.210 0.000 1.091 194 Y CB 1.500 40.067 38.460 0.178 0.000 1.182 194 Y HN 0.866 nan 8.280 nan 0.000 0.450 195 I N 1.245 122.066 120.570 0.418 0.000 2.545 195 I HA 0.744 4.914 4.170 0.000 0.000 0.292 195 I C -0.607 175.504 176.117 -0.010 0.000 1.040 195 I CA -1.055 60.365 61.300 0.200 0.000 1.068 195 I CB 1.703 39.751 38.000 0.079 0.000 1.251 195 I HN 0.688 nan 8.210 nan 0.000 0.424 196 c N 3.197 121.547 118.600 -0.417 0.000 2.369 196 c HA 0.585 5.155 4.570 0.000 0.000 0.358 196 c C -0.128 173.676 174.090 -0.477 0.000 1.274 196 c CA -0.537 55.213 56.329 -0.965 0.000 1.935 196 c CB -0.502 41.175 42.510 -1.388 0.000 2.431 196 c HN 0.869 nan 8.230 nan 0.000 0.545 197 N N 2.427 120.875 118.700 -0.420 0.000 2.589 197 N HA 0.481 5.222 4.740 0.000 0.000 0.232 197 N C -0.541 174.833 175.510 -0.227 0.000 1.015 197 N CA -0.388 52.520 53.050 -0.236 0.000 0.931 197 N CB 1.252 39.649 38.487 -0.150 0.000 1.150 197 N HN 0.649 nan 8.380 nan 0.000 0.512 198 V N 1.793 121.583 119.914 -0.206 0.000 2.644 198 V HA 0.418 4.538 4.120 0.000 0.000 0.295 198 V C 0.125 176.142 176.094 -0.128 0.000 1.053 198 V CA -0.524 61.667 62.300 -0.181 0.000 0.987 198 V CB 1.382 33.090 31.823 -0.191 0.000 1.006 198 V HN 0.662 nan 8.190 nan 0.000 0.472 199 N N 1.341 119.974 118.700 -0.111 0.000 2.369 199 N HA 0.338 5.078 4.740 0.000 0.000 0.287 199 N C -1.626 173.862 175.510 -0.037 0.000 1.067 199 N CA -0.552 52.456 53.050 -0.069 0.000 0.888 199 N CB 1.805 40.253 38.487 -0.065 0.000 1.616 199 N HN 0.834 nan 8.380 nan 0.000 0.482 200 H N 1.983 120.968 119.070 -0.141 0.000 2.761 200 H HA 0.374 4.930 4.556 0.000 0.000 0.263 200 H C 0.209 175.487 175.328 -0.083 0.000 1.292 200 H CA -0.328 55.632 56.048 -0.148 0.000 1.540 200 H CB 0.666 30.317 29.762 -0.184 0.000 1.569 200 H HN 0.374 nan 8.280 nan 0.000 0.510 201 K N 2.934 123.190 120.400 -0.239 0.000 2.103 201 K HA -0.029 4.291 4.320 0.000 0.000 0.207 201 K C -0.940 175.521 176.600 -0.230 0.000 1.048 201 K CA 1.304 57.480 56.287 -0.185 0.000 0.930 201 K CB -0.804 31.616 32.500 -0.133 0.000 0.716 201 K HN 0.490 nan 8.250 nan 0.000 0.444 202 P HA -0.162 nan 4.420 nan 0.000 0.217 202 P C 0.691 177.909 177.300 -0.137 0.000 1.148 202 P CA 1.581 64.513 63.100 -0.281 0.000 0.828 202 P CB 0.083 31.552 31.700 -0.386 0.000 0.783 203 S N -3.462 112.174 115.700 -0.108 0.000 2.629 203 S HA 0.164 4.634 4.470 0.000 0.000 0.236 203 S C 0.628 175.255 174.600 0.046 0.000 1.010 203 S CA -0.250 57.994 58.200 0.074 0.000 0.981 203 S CB -0.944 62.418 63.200 0.270 0.000 0.919 203 S HN -0.064 nan 8.310 nan 0.000 0.514 204 N N 1.044 119.740 118.700 -0.008 0.000 2.678 204 N HA -0.138 4.602 4.740 0.000 0.000 0.250 204 N C -0.762 174.755 175.510 0.012 0.000 1.136 204 N CA 1.500 54.546 53.050 -0.007 0.000 0.757 204 N CB -2.167 36.316 38.487 -0.006 0.000 1.135 204 N HN 0.513 nan 8.380 nan 0.000 0.565 205 T N 0.868 115.450 114.554 0.046 0.000 2.769 205 T HA 0.140 4.490 4.350 0.000 0.000 0.293 205 T C 0.544 175.245 174.700 0.001 0.000 0.931 205 T CA 0.043 62.161 62.100 0.030 0.000 1.139 205 T CB 0.780 69.674 68.868 0.045 0.000 0.881 205 T HN 0.120 nan 8.240 nan 0.000 0.532 206 K N 3.495 123.882 120.400 -0.021 0.000 2.413 206 K HA 0.604 4.924 4.320 0.000 0.000 0.257 206 K C -1.473 175.096 176.600 -0.052 0.000 0.946 206 K CA -0.626 55.637 56.287 -0.040 0.000 0.823 206 K CB 1.076 33.556 32.500 -0.034 0.000 1.109 206 K HN 0.332 nan 8.250 nan 0.000 0.427 207 V N 3.429 123.297 119.914 -0.076 0.000 2.709 207 V HA 0.320 4.440 4.120 0.000 0.000 0.308 207 V C -1.101 174.934 176.094 -0.099 0.000 1.062 207 V CA -0.873 61.376 62.300 -0.086 0.000 0.901 207 V CB 2.061 33.817 31.823 -0.111 0.000 1.003 207 V HN 0.801 nan 8.190 nan 0.000 0.425 208 D N 3.451 123.804 120.400 -0.080 0.000 2.432 208 D HA 0.265 4.905 4.640 0.000 0.000 0.265 208 D C -0.368 175.895 176.300 -0.063 0.000 1.160 208 D CA -0.538 53.414 54.000 -0.080 0.000 0.911 208 D CB 1.862 42.630 40.800 -0.052 0.000 1.052 208 D HN 0.316 nan 8.370 nan 0.000 0.508 209 K N 1.656 122.005 120.400 -0.084 0.000 2.234 209 K HA 0.179 4.500 4.320 0.000 0.000 0.282 209 K C -0.140 176.459 176.600 -0.002 0.000 1.039 209 K CA -0.561 55.701 56.287 -0.042 0.000 0.928 209 K CB 1.116 33.584 32.500 -0.054 0.000 1.039 209 K HN 0.031 nan 8.250 nan 0.000 0.470 210 K N 2.781 123.207 120.400 0.044 0.000 2.144 210 K HA 0.361 4.681 4.320 0.000 0.000 0.270 210 K C -1.188 175.495 176.600 0.138 0.000 1.005 210 K CA -0.710 55.635 56.287 0.096 0.000 0.932 210 K CB 0.868 33.412 32.500 0.074 0.000 1.021 210 K HN 0.354 nan 8.250 nan 0.000 0.462 211 V N 4.532 124.574 119.914 0.214 0.000 2.443 211 V HA 0.288 4.409 4.120 0.000 0.000 0.293 211 V C -0.781 175.442 176.094 0.215 0.000 1.021 211 V CA -0.748 61.691 62.300 0.232 0.000 0.848 211 V CB 1.139 33.165 31.823 0.337 0.000 0.998 211 V HN 0.966 nan 8.190 nan 0.000 0.424 212 E N 4.676 124.967 120.200 0.152 0.000 2.369 212 E HA 0.731 5.082 4.350 0.000 0.000 0.270 212 E C -3.054 173.606 176.600 0.100 0.000 0.909 212 E CA -2.381 54.094 56.400 0.125 0.000 0.775 212 E CB 2.195 31.948 29.700 0.088 0.000 1.270 212 E HN 0.359 nan 8.360 nan 0.000 0.445 213 P HA 0.008 nan 4.420 nan 0.000 0.269 213 P C -0.810 176.522 177.300 0.054 0.000 1.217 213 P CA -0.201 62.940 63.100 0.067 0.000 0.783 213 P CB 0.424 32.159 31.700 0.058 0.000 0.898 214 K N 0.958 121.385 120.400 0.045 0.000 2.447 214 K HA 0.095 4.415 4.320 0.000 0.000 0.281 214 K C 0.958 177.576 176.600 0.031 0.000 1.031 214 K CA 0.268 56.577 56.287 0.037 0.000 1.019 214 K CB 0.265 32.783 32.500 0.031 0.000 0.918 214 K HN 0.383 nan 8.250 nan 0.000 0.476 215 S N 2.052 117.769 115.700 0.029 0.000 2.387 215 S HA -0.059 4.411 4.470 0.000 0.000 0.221 215 S C 0.764 175.375 174.600 0.019 0.000 1.041 215 S CA 0.383 58.597 58.200 0.024 0.000 0.959 215 S CB -0.623 62.591 63.200 0.024 0.000 0.843 215 S HN 0.989 nan 8.310 nan 0.000 0.488 216 C N 0.000 119.311 119.300 0.018 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.026 59.018 0.014 0.000 1.963 216 C CB 0.000 27.748 27.740 0.013 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568