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 3dr8_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNXXTIRFAD KADCAAITEI YNHAVLHTAA IWNDRTVDTD NRLAWYEARQ DATA SEQUENCE LLGYPVLVSE ENGVVTGYAS FGDWRSFDGF RYTVEHSVYV HPAHQGKGLG DATA SEQUENCE RKLLSRLIDE ARRCGKHVXV AGIESQNAAS IRLHHSLGFT VTAQXPQVGV DATA SEQUENCE KFGRWLDLTF XQLQLDEHAA PDAC 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.602 174.600 0.003 0.000 1.055 -2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 I N 4.956 125.507 120.570 -0.031 0.000 2.331 3 I HA 0.621 5.015 4.170 0.373 0.000 0.292 3 I C 0.663 176.729 176.117 -0.084 0.000 0.998 3 I CA -0.349 60.921 61.300 -0.050 0.000 1.267 3 I CB 1.009 38.969 38.000 -0.065 0.000 1.386 3 I HN 0.875 nan 8.210 nan 0.000 0.476 4 R N 4.056 124.507 120.500 -0.081 0.000 2.817 4 R HA 0.615 5.179 4.340 0.373 0.000 0.268 4 R C -1.444 174.797 176.300 -0.098 0.000 1.027 4 R CA -0.796 55.245 56.100 -0.097 0.000 0.928 4 R CB 0.968 31.273 30.300 0.007 0.000 1.228 4 R HN 0.034 nan 8.270 nan 0.000 0.469 5 F N 1.225 121.212 119.950 0.062 0.000 2.518 5 F HA 0.359 5.109 4.527 0.371 0.000 0.359 5 F C 1.159 177.015 175.800 0.094 0.000 1.118 5 F CA 0.436 58.483 58.000 0.079 0.000 1.287 5 F CB 0.868 39.908 39.000 0.067 0.000 1.132 5 F HN 0.742 nan 8.300 nan 0.000 0.587 6 A N 2.561 125.579 122.820 0.329 0.000 2.425 6 A HA 0.310 4.853 4.320 0.373 0.000 0.242 6 A C -0.365 177.341 177.584 0.203 0.000 1.077 6 A CA -0.444 51.724 52.037 0.219 0.000 0.781 6 A CB 0.091 19.218 19.000 0.212 0.000 1.020 6 A HN 0.713 nan 8.150 nan 0.000 0.494 7 D N -0.374 120.036 120.400 0.018 0.000 2.326 7 D HA 0.291 5.154 4.640 0.373 0.000 0.248 7 D C 1.195 177.263 176.300 -0.388 0.000 1.001 7 D CA -0.569 53.399 54.000 -0.053 0.000 0.961 7 D CB 1.208 41.990 40.800 -0.030 0.000 1.183 7 D HN 0.567 nan 8.370 nan 0.000 0.502 8 K N 0.800 120.983 120.400 -0.362 0.000 2.127 8 K HA -0.233 4.310 4.320 0.373 0.000 0.208 8 K C 1.392 177.839 176.600 -0.255 0.000 1.047 8 K CA 1.510 57.556 56.287 -0.401 0.000 0.927 8 K CB -0.133 32.309 32.500 -0.097 0.000 0.716 8 K HN 0.415 nan 8.250 nan 0.000 0.450 9 A N 1.111 123.841 122.820 -0.150 0.000 2.172 9 A HA -0.099 4.444 4.320 0.373 0.000 0.216 9 A C 1.171 178.695 177.584 -0.100 0.000 1.154 9 A CA 1.389 53.368 52.037 -0.096 0.000 0.701 9 A CB -0.145 18.823 19.000 -0.052 0.000 0.789 9 A HN 0.387 nan 8.150 nan 0.000 0.465 10 D N -0.875 119.441 120.400 -0.139 0.000 2.363 10 D HA -0.026 4.837 4.640 0.373 0.000 0.220 10 D C 1.525 177.749 176.300 -0.126 0.000 0.994 10 D CA 0.440 54.376 54.000 -0.107 0.000 0.890 10 D CB -0.347 40.402 40.800 -0.084 0.000 0.906 10 D HN 0.450 nan 8.370 nan 0.000 0.530 11 C N 0.996 120.195 119.300 -0.168 0.000 2.435 11 C HA -0.002 4.681 4.460 0.373 0.000 0.279 11 C C 2.843 177.774 174.990 -0.098 0.000 1.321 11 C CA 0.686 59.617 59.018 -0.145 0.000 1.752 11 C CB -0.787 26.869 27.740 -0.140 0.000 1.959 11 C HN 0.377 nan 8.230 nan 0.000 0.500 12 A N 0.599 123.378 122.820 -0.068 0.000 1.898 12 A HA 0.114 4.658 4.320 0.373 0.000 0.216 12 A C 2.373 179.944 177.584 -0.022 0.000 1.181 12 A CA 1.874 53.888 52.037 -0.038 0.000 0.620 12 A CB -0.836 18.151 19.000 -0.021 0.000 0.819 12 A HN 0.534 nan 8.150 nan 0.000 0.442 13 A N 0.140 122.949 122.820 -0.018 0.000 1.902 13 A HA -0.096 4.447 4.320 0.373 0.000 0.217 13 A C 2.108 179.699 177.584 0.011 0.000 1.181 13 A CA 1.517 53.566 52.037 0.020 0.000 0.623 13 A CB -0.650 18.366 19.000 0.026 0.000 0.818 13 A HN 0.499 nan 8.150 nan 0.000 0.443 14 I N -0.364 120.152 120.570 -0.090 0.000 2.163 14 I HA -0.270 4.124 4.170 0.373 0.000 0.243 14 I C 2.626 178.628 176.117 -0.191 0.000 1.085 14 I CA 1.882 63.012 61.300 -0.283 0.000 1.347 14 I CB -0.831 36.862 38.000 -0.511 0.000 1.044 14 I HN 0.273 nan 8.210 nan 0.000 0.408 15 T N 0.192 114.668 114.554 -0.129 0.000 2.684 15 T HA -0.212 4.361 4.350 0.373 0.000 0.267 15 T C 1.732 176.462 174.700 0.050 0.000 1.036 15 T CA 1.584 63.649 62.100 -0.058 0.000 1.148 15 T CB -0.346 68.489 68.868 -0.054 0.000 0.863 15 T HN 0.423 nan 8.240 nan 0.000 0.436 16 E N 0.447 120.677 120.200 0.050 0.000 2.085 16 E HA -0.105 4.469 4.350 0.373 0.000 0.194 16 E C 2.145 178.808 176.600 0.106 0.000 0.994 16 E CA 1.056 57.506 56.400 0.082 0.000 0.801 16 E CB -0.313 29.437 29.700 0.084 0.000 0.743 16 E HN 0.483 nan 8.360 nan 0.000 0.453 17 I N -0.039 120.612 120.570 0.135 0.000 2.286 17 I HA -0.257 4.137 4.170 0.373 0.000 0.245 17 I C 2.312 178.520 176.117 0.152 0.000 1.104 17 I CA 0.917 62.319 61.300 0.170 0.000 1.397 17 I CB -0.211 37.987 38.000 0.330 0.000 1.072 17 I HN 0.124 nan 8.210 nan 0.000 0.417 18 Y N 2.172 122.477 120.300 0.009 0.000 2.097 18 Y HA -0.335 4.436 4.550 0.367 0.000 0.282 18 Y C 2.419 178.244 175.900 -0.126 0.000 1.152 18 Y CA 1.918 59.919 58.100 -0.165 0.000 1.136 18 Y CB -0.308 38.020 38.460 -0.220 0.000 0.975 18 Y HN 0.178 nan 8.280 nan 0.000 0.498 19 N N -0.730 118.009 118.700 0.065 0.000 2.166 19 N HA -0.227 4.736 4.740 0.373 0.000 0.186 19 N C 1.980 177.464 175.510 -0.045 0.000 1.019 19 N CA 1.558 54.604 53.050 -0.006 0.000 0.856 19 N CB -0.818 37.711 38.487 0.070 0.000 0.993 19 N HN 0.559 nan 8.380 nan 0.000 0.426 20 H N 0.676 119.728 119.070 -0.029 0.000 2.353 20 H HA 0.014 4.795 4.556 0.374 0.000 0.300 20 H C 1.643 176.988 175.328 0.027 0.000 1.090 20 H CA 1.609 57.689 56.048 0.053 0.000 1.327 20 H CB 0.151 29.926 29.762 0.022 0.000 1.383 20 H HN 0.187 nan 8.280 nan 0.000 0.508 21 A N 0.458 123.259 122.820 -0.031 0.000 1.930 21 A HA -0.083 4.460 4.320 0.373 0.000 0.217 21 A C 2.867 180.343 177.584 -0.179 0.000 1.175 21 A CA 1.368 53.353 52.037 -0.086 0.000 0.627 21 A CB -0.845 18.029 19.000 -0.212 0.000 0.815 21 A HN 0.297 nan 8.150 nan 0.000 0.443 22 V N 0.014 119.731 119.914 -0.328 0.000 2.343 22 V HA -0.254 4.090 4.120 0.373 0.000 0.247 22 V C 2.523 178.497 176.094 -0.200 0.000 1.051 22 V CA 2.054 64.178 62.300 -0.294 0.000 1.036 22 V CB -0.618 31.000 31.823 -0.342 0.000 0.654 22 V HN 0.576 nan 8.190 nan 0.000 0.451 23 L N -1.257 119.803 121.223 -0.271 0.000 2.179 23 L HA -0.016 4.547 4.340 0.373 0.000 0.208 23 L C 2.065 178.671 176.870 -0.441 0.000 1.096 23 L CA 1.102 55.687 54.840 -0.425 0.000 0.779 23 L CB -0.336 41.312 42.059 -0.685 0.000 0.922 23 L HN 0.439 nan 8.230 nan 0.000 0.443 24 H N -1.765 117.235 119.070 -0.118 0.000 3.058 24 H HA 0.235 5.015 4.556 0.374 0.000 0.266 24 H C 0.302 175.603 175.328 -0.043 0.000 1.135 24 H CA 0.460 56.404 56.048 -0.173 0.000 1.174 24 H CB 0.776 30.245 29.762 -0.488 0.000 1.581 24 H HN 0.247 nan 8.280 nan 0.000 0.553 25 T N -2.838 111.839 114.554 0.205 0.000 2.883 25 T HA 0.636 5.209 4.350 0.373 0.000 0.296 25 T C 0.564 175.486 174.700 0.371 0.000 1.117 25 T CA -0.526 61.713 62.100 0.231 0.000 1.006 25 T CB 2.303 71.282 68.868 0.184 0.000 1.191 25 T HN 0.014 nan 8.240 nan 0.000 0.508 26 A N 0.122 123.153 122.820 0.352 0.000 2.411 26 A HA 0.676 5.219 4.320 0.373 0.000 0.251 26 A C 1.887 179.714 177.584 0.405 0.000 1.317 26 A CA 0.353 52.589 52.037 0.331 0.000 0.904 26 A CB -1.102 18.068 19.000 0.283 0.000 0.993 26 A HN 1.181 nan 8.150 nan 0.000 0.504 27 A N -0.227 122.774 122.820 0.302 0.000 2.030 27 A HA 0.398 4.942 4.320 0.373 0.000 0.215 27 A C 0.733 178.441 177.584 0.207 0.000 1.164 27 A CA 0.574 52.757 52.037 0.243 0.000 0.697 27 A CB -0.010 19.129 19.000 0.232 0.000 0.827 27 A HN 0.438 nan 8.150 nan 0.000 0.457 28 I N -0.707 119.999 120.570 0.227 0.000 2.389 28 I HA 0.200 4.593 4.170 0.373 0.000 0.288 28 I C -0.995 175.298 176.117 0.294 0.000 0.999 28 I CA -0.610 60.777 61.300 0.145 0.000 1.129 28 I CB 1.450 39.397 38.000 -0.088 0.000 1.288 28 I HN 0.270 nan 8.210 nan 0.000 0.444 29 W N 6.425 127.692 121.300 -0.056 0.000 1.809 29 W HA 0.357 5.031 4.660 0.023 0.000 0.399 29 W C 0.246 176.714 176.519 -0.085 0.000 0.636 29 W CA -0.573 56.724 57.345 -0.080 0.000 2.178 29 W CB -0.568 28.867 29.460 -0.041 0.000 1.632 29 W HN 0.437 nan 8.180 nan 0.000 0.470 30 N N -0.138 118.599 118.700 0.062 0.000 2.708 30 N HA 0.128 5.091 4.740 0.373 0.000 0.257 30 N C -0.554 174.897 175.510 -0.099 0.000 1.373 30 N CA -0.447 52.599 53.050 -0.006 0.000 0.843 30 N CB 1.946 40.453 38.487 0.034 0.000 1.503 30 N HN -0.060 nan 8.380 nan 0.000 0.504 31 D N 0.495 120.835 120.400 -0.099 0.000 2.513 31 D HA 0.112 4.975 4.640 0.373 0.000 0.222 31 D C -0.426 175.823 176.300 -0.085 0.000 1.210 31 D CA -0.006 53.915 54.000 -0.133 0.000 0.825 31 D CB 1.026 41.731 40.800 -0.158 0.000 1.037 31 D HN 0.148 nan 8.370 nan 0.000 0.506 32 R N 2.115 122.588 120.500 -0.044 0.000 2.196 32 R HA 0.195 4.759 4.340 0.373 0.000 0.340 32 R C 0.530 176.842 176.300 0.020 0.000 1.043 32 R CA -0.129 55.968 56.100 -0.006 0.000 0.883 32 R CB 0.313 30.627 30.300 0.023 0.000 1.078 32 R HN 0.024 nan 8.270 nan 0.000 0.462 33 T N -0.963 113.594 114.554 0.005 0.000 2.898 33 T HA 0.408 4.981 4.350 0.373 0.000 0.301 33 T C 0.845 175.587 174.700 0.069 0.000 1.049 33 T CA -0.720 61.404 62.100 0.041 0.000 1.095 33 T CB 1.131 70.004 68.868 0.009 0.000 0.976 33 T HN 0.343 nan 8.240 nan 0.000 0.539 34 V N -0.919 119.054 119.914 0.099 0.000 3.126 34 V HA 0.764 5.108 4.120 0.373 0.000 0.314 34 V C -0.640 175.464 176.094 0.016 0.000 1.138 34 V CA -1.314 61.012 62.300 0.043 0.000 1.034 34 V CB 1.871 33.691 31.823 -0.004 0.000 1.075 34 V HN 1.068 nan 8.190 nan 0.000 0.442 35 D N -0.061 120.336 120.400 -0.004 0.000 2.388 35 D HA 0.296 5.160 4.640 0.373 0.000 0.254 35 D C 0.991 177.276 176.300 -0.025 0.000 1.111 35 D CA 0.084 54.080 54.000 -0.007 0.000 0.993 35 D CB 1.146 41.946 40.800 -0.000 0.000 1.118 35 D HN 0.527 nan 8.370 nan 0.000 0.502 36 T N -0.075 114.467 114.554 -0.019 0.000 2.699 36 T HA -0.163 4.411 4.350 0.373 0.000 0.268 36 T C 0.907 175.596 174.700 -0.020 0.000 1.036 36 T CA 1.761 63.844 62.100 -0.028 0.000 1.147 36 T CB -0.322 68.534 68.868 -0.020 0.000 0.862 36 T HN 0.449 nan 8.240 nan 0.000 0.446 37 D N 0.797 121.193 120.400 -0.006 0.000 2.178 37 D HA -0.087 4.776 4.640 0.373 0.000 0.201 37 D C 2.145 178.456 176.300 0.018 0.000 0.980 37 D CA 0.503 54.509 54.000 0.010 0.000 0.842 37 D CB -0.559 40.248 40.800 0.011 0.000 0.948 37 D HN 0.344 nan 8.370 nan 0.000 0.472 38 N N 1.058 119.755 118.700 -0.004 0.000 2.043 38 N HA -0.185 4.779 4.740 0.373 0.000 0.193 38 N C 1.623 177.134 175.510 0.001 0.000 1.037 38 N CA 0.990 54.033 53.050 -0.012 0.000 0.851 38 N CB 0.124 38.579 38.487 -0.053 0.000 1.027 38 N HN 0.009 nan 8.380 nan 0.000 0.422 39 R N 0.712 121.178 120.500 -0.058 0.000 2.115 39 R HA -0.050 4.513 4.340 0.373 0.000 0.230 39 R C 2.153 178.582 176.300 0.215 0.000 1.111 39 R CA 0.203 56.297 56.100 -0.011 0.000 0.976 39 R CB -1.205 28.980 30.300 -0.191 0.000 0.870 39 R HN 0.333 nan 8.270 nan 0.000 0.445 40 L N 0.917 122.211 121.223 0.120 0.000 2.042 40 L HA -0.097 4.467 4.340 0.373 0.000 0.210 40 L C 2.156 179.153 176.870 0.211 0.000 1.076 40 L CA 2.104 57.037 54.840 0.155 0.000 0.749 40 L CB -0.734 41.367 42.059 0.071 0.000 0.893 40 L HN 0.144 nan 8.230 nan 0.000 0.432 41 A N -1.316 121.597 122.820 0.155 0.000 1.930 41 A HA -0.268 4.276 4.320 0.373 0.000 0.217 41 A C 2.134 179.815 177.584 0.162 0.000 1.175 41 A CA 1.550 53.663 52.037 0.127 0.000 0.627 41 A CB -1.465 17.589 19.000 0.091 0.000 0.815 41 A HN 0.768 nan 8.150 nan 0.000 0.443 42 W N -0.431 120.877 121.300 0.014 0.000 2.355 42 W HA -0.264 4.618 4.660 0.370 0.000 0.309 42 W C 2.020 178.572 176.519 0.055 0.000 1.206 42 W CA 2.088 59.445 57.345 0.020 0.000 1.284 42 W CB -0.592 28.855 29.460 -0.022 0.000 1.145 42 W HN 0.465 nan 8.180 nan 0.000 0.502 43 Y N 1.580 121.878 120.300 -0.004 0.000 2.145 43 Y HA -0.216 4.556 4.550 0.371 0.000 0.286 43 Y C 2.261 178.023 175.900 -0.230 0.000 1.145 43 Y CA 2.702 60.659 58.100 -0.239 0.000 1.148 43 Y CB -0.808 37.662 38.460 0.016 0.000 0.981 43 Y HN 0.108 nan 8.280 nan 0.000 0.507 44 E N 0.166 120.275 120.200 -0.151 0.000 2.077 44 E HA -0.189 4.384 4.350 0.373 0.000 0.193 44 E C 2.407 178.849 176.600 -0.263 0.000 0.989 44 E CA 0.957 57.222 56.400 -0.225 0.000 0.800 44 E CB -0.376 29.306 29.700 -0.029 0.000 0.746 44 E HN 0.587 nan 8.360 nan 0.000 0.452 45 A N 1.785 124.486 122.820 -0.198 0.000 1.908 45 A HA -0.220 4.323 4.320 0.373 0.000 0.218 45 A C 2.063 179.465 177.584 -0.303 0.000 1.181 45 A CA 1.274 53.192 52.037 -0.199 0.000 0.627 45 A CB -0.366 18.567 19.000 -0.111 0.000 0.818 45 A HN 0.052 nan 8.150 nan 0.000 0.445 46 R N -0.640 119.603 120.500 -0.427 0.000 2.081 46 R HA -0.107 4.456 4.340 0.373 0.000 0.235 46 R C 2.191 178.232 176.300 -0.432 0.000 1.131 46 R CA 1.358 57.198 56.100 -0.433 0.000 0.960 46 R CB -0.695 29.275 30.300 -0.550 0.000 0.856 46 R HN 0.587 nan 8.270 nan 0.000 0.436 47 Q N 0.840 120.336 119.800 -0.507 0.000 2.096 47 Q HA -0.131 4.432 4.340 0.373 0.000 0.204 47 Q C 2.193 178.002 176.000 -0.318 0.000 0.982 47 Q CA 0.960 56.503 55.803 -0.434 0.000 0.850 47 Q CB -0.608 27.834 28.738 -0.494 0.000 0.901 47 Q HN 0.178 nan 8.270 nan 0.000 0.422 48 L N 0.299 121.346 121.223 -0.293 0.000 2.079 48 L HA -0.125 4.439 4.340 0.373 0.000 0.210 48 L C 1.938 178.648 176.870 -0.267 0.000 1.081 48 L CA 1.468 56.168 54.840 -0.233 0.000 0.752 48 L CB -0.407 41.538 42.059 -0.190 0.000 0.896 48 L HN 0.155 nan 8.230 nan 0.000 0.433 49 L N -0.709 120.273 121.223 -0.401 0.000 2.599 49 L HA 0.195 4.759 4.340 0.373 0.000 0.230 49 L C 1.486 178.043 176.870 -0.521 0.000 1.141 49 L CA 0.532 55.014 54.840 -0.597 0.000 0.877 49 L CB -0.718 40.665 42.059 -1.128 0.000 1.009 49 L HN 0.511 nan 8.230 nan 0.000 0.447 50 G N -1.054 107.554 108.800 -0.321 0.000 2.160 50 G HA2 -0.300 3.883 3.960 0.373 0.000 0.251 50 G HA3 -0.300 3.883 3.960 0.373 0.000 0.251 50 G C -0.133 174.783 174.900 0.026 0.000 1.008 50 G CA -0.273 44.742 45.100 -0.142 0.000 0.724 50 G HN 0.163 nan 8.290 nan 0.000 0.514 51 Y N 0.694 120.894 120.300 -0.166 0.000 2.310 51 Y HA 0.492 5.264 4.550 0.371 0.000 0.326 51 Y C -1.462 174.206 175.900 -0.386 0.000 1.151 51 Y CA -3.442 54.483 58.100 -0.292 0.000 1.195 51 Y CB 0.968 39.247 38.460 -0.301 0.000 1.210 51 Y HN 0.043 nan 8.280 nan 0.000 0.483 52 P HA 0.198 nan 4.420 nan 0.000 0.279 52 P C -0.965 176.279 177.300 -0.093 0.000 1.239 52 P CA -0.159 62.911 63.100 -0.050 0.000 0.789 52 P CB 1.598 33.330 31.700 0.054 0.000 0.933 53 V N 4.489 124.459 119.914 0.093 0.000 2.407 53 V HA 0.353 4.697 4.120 0.373 0.000 0.291 53 V C 0.351 176.621 176.094 0.293 0.000 1.018 53 V CA -0.569 61.847 62.300 0.193 0.000 0.842 53 V CB 1.335 33.295 31.823 0.229 0.000 0.996 53 V HN 0.397 nan 8.190 nan 0.000 0.426 54 L N 5.617 126.990 121.223 0.250 0.000 2.329 54 L HA 0.801 5.365 4.340 0.373 0.000 0.279 54 L C -0.332 176.667 176.870 0.214 0.000 1.014 54 L CA -0.951 53.980 54.840 0.151 0.000 0.814 54 L CB 2.082 44.171 42.059 0.050 0.000 1.257 54 L HN 0.587 nan 8.230 nan 0.000 0.424 55 V N -0.597 119.404 119.914 0.145 0.000 2.680 55 V HA 0.714 5.058 4.120 0.373 0.000 0.309 55 V C 0.076 176.213 176.094 0.072 0.000 1.052 55 V CA -0.678 61.710 62.300 0.148 0.000 0.908 55 V CB 1.600 33.502 31.823 0.131 0.000 1.001 55 V HN 0.818 nan 8.190 nan 0.000 0.431 56 S N 2.185 117.927 115.700 0.069 0.000 2.585 56 S HA 0.766 5.460 4.470 0.373 0.000 0.277 56 S C -0.481 174.116 174.600 -0.005 0.000 1.241 56 S CA -0.483 57.729 58.200 0.019 0.000 1.041 56 S CB 1.604 64.811 63.200 0.012 0.000 0.987 56 S HN 1.081 nan 8.310 nan 0.000 0.512 57 E N 0.455 120.640 120.200 -0.026 0.000 2.356 57 E HA 0.447 5.021 4.350 0.373 0.000 0.275 57 E C -1.698 174.872 176.600 -0.049 0.000 0.904 57 E CA -0.630 55.746 56.400 -0.041 0.000 0.757 57 E CB 1.719 31.410 29.700 -0.015 0.000 1.232 57 E HN 0.889 nan 8.360 nan 0.000 0.442 58 E N 1.892 122.053 120.200 -0.064 0.000 2.308 58 E HA 0.318 4.891 4.350 0.373 0.000 0.275 58 E C -1.241 175.343 176.600 -0.027 0.000 0.890 58 E CA -1.042 55.335 56.400 -0.038 0.000 0.754 58 E CB 0.772 30.454 29.700 -0.031 0.000 1.207 58 E HN 0.535 nan 8.360 nan 0.000 0.426 59 N N 2.481 121.174 118.700 -0.012 0.000 2.823 59 N HA -0.225 4.739 4.740 0.373 0.000 0.287 59 N C 0.941 176.444 175.510 -0.011 0.000 1.007 59 N CA 1.287 54.332 53.050 -0.008 0.000 0.840 59 N CB -1.249 37.236 38.487 -0.002 0.000 0.944 59 N HN 1.147 nan 8.380 nan 0.000 0.590 60 G N -2.567 106.226 108.800 -0.013 0.000 2.168 60 G HA2 -0.245 3.938 3.960 0.373 0.000 0.263 60 G HA3 -0.245 3.938 3.960 0.373 0.000 0.263 60 G C 0.082 174.971 174.900 -0.019 0.000 0.977 60 G CA 0.479 45.572 45.100 -0.011 0.000 0.659 60 G HN 1.528 nan 8.290 nan 0.000 0.533 61 V N -2.006 117.887 119.914 -0.035 0.000 2.513 61 V HA 0.841 5.184 4.120 0.373 0.000 0.299 61 V C 0.626 176.675 176.094 -0.075 0.000 1.035 61 V CA -1.291 60.979 62.300 -0.051 0.000 0.889 61 V CB 2.111 33.898 31.823 -0.060 0.000 0.988 61 V HN 0.509 nan 8.190 nan 0.000 0.440 62 V N 5.233 125.117 119.914 -0.049 0.000 2.521 62 V HA 0.244 4.588 4.120 0.373 0.000 0.286 62 V C 1.574 177.616 176.094 -0.086 0.000 1.034 62 V CA 0.947 63.230 62.300 -0.030 0.000 1.045 62 V CB 1.084 32.923 31.823 0.027 0.000 0.974 62 V HN 1.185 nan 8.190 nan 0.000 0.480 63 T N 0.591 115.071 114.554 -0.124 0.000 3.044 63 T HA 0.538 5.111 4.350 0.373 0.000 0.260 63 T C 0.525 175.239 174.700 0.023 0.000 1.019 63 T CA 0.306 62.252 62.100 -0.256 0.000 0.921 63 T CB 0.503 69.067 68.868 -0.508 0.000 1.053 63 T HN 1.160 nan 8.240 nan 0.000 0.533 64 G N 0.644 109.521 108.800 0.129 0.000 2.340 64 G HA2 0.473 4.656 3.960 0.373 0.000 0.298 64 G HA3 0.473 4.656 3.960 0.373 0.000 0.298 64 G C -2.014 173.068 174.900 0.304 0.000 1.498 64 G CA -0.755 44.471 45.100 0.209 0.000 0.847 64 G HN 0.619 nan 8.290 nan 0.000 0.594 65 Y N -1.558 118.851 120.300 0.182 0.000 2.625 65 Y HA 0.919 5.691 4.550 0.370 0.000 0.338 65 Y C -0.435 175.608 175.900 0.238 0.000 1.123 65 Y CA -1.124 57.102 58.100 0.210 0.000 1.046 65 Y CB 1.457 40.071 38.460 0.255 0.000 1.299 65 Y HN 1.725 nan 8.280 nan 0.000 0.464 66 A N 1.536 124.551 122.820 0.325 0.000 2.594 66 A HA 0.863 5.407 4.320 0.373 0.000 0.295 66 A C -1.146 176.662 177.584 0.373 0.000 1.071 66 A CA -0.056 52.120 52.037 0.232 0.000 0.685 66 A CB 1.698 20.769 19.000 0.117 0.000 1.285 66 A HN 1.366 nan 8.150 nan 0.000 0.405 67 S N -0.571 115.355 115.700 0.378 0.000 2.615 67 S HA 0.845 5.538 4.470 0.373 0.000 0.268 67 S C -1.774 173.032 174.600 0.344 0.000 1.146 67 S CA -0.341 58.040 58.200 0.302 0.000 0.818 67 S CB 0.948 64.438 63.200 0.482 0.000 1.111 67 S HN 1.836 nan 8.310 nan 0.000 0.465 68 F N -0.287 119.801 119.950 0.230 0.000 2.629 68 F HA 1.003 5.751 4.527 0.368 0.000 0.316 68 F C 0.027 175.894 175.800 0.112 0.000 1.081 68 F CA -0.395 57.709 58.000 0.173 0.000 0.954 68 F CB 1.045 40.099 39.000 0.090 0.000 1.337 68 F HN 0.800 nan 8.300 nan 0.000 0.474 69 G N -0.341 108.737 108.800 0.462 0.000 2.766 69 G HA2 0.427 4.610 3.960 0.373 0.000 0.288 69 G HA3 0.427 4.610 3.960 0.373 0.000 0.288 69 G C -1.856 173.238 174.900 0.322 0.000 1.408 69 G CA -1.020 44.331 45.100 0.418 0.000 0.852 69 G HN 0.644 nan 8.290 nan 0.000 0.487 70 D N -0.249 120.383 120.400 0.386 0.000 2.488 70 D HA -0.016 4.847 4.640 0.373 0.000 0.238 70 D C 0.479 176.947 176.300 0.281 0.000 1.138 70 D CA -0.196 53.984 54.000 0.300 0.000 0.873 70 D CB 1.479 42.451 40.800 0.286 0.000 1.183 70 D HN 0.399 nan 8.370 nan 0.000 0.458 71 W N 3.858 125.174 121.300 0.027 0.000 2.358 71 W HA -0.097 4.765 4.660 0.337 0.000 0.303 71 W C 0.353 176.750 176.519 -0.204 0.000 1.208 71 W CA 1.080 58.386 57.345 -0.065 0.000 1.274 71 W CB 0.260 29.677 29.460 -0.070 0.000 1.138 71 W HN 0.204 nan 8.180 nan 0.000 0.515 72 R N -0.878 119.448 120.500 -0.290 0.000 2.799 72 R HA 0.159 4.723 4.340 0.373 0.000 0.270 72 R C 1.171 177.369 176.300 -0.170 0.000 1.010 72 R CA 0.378 56.150 56.100 -0.548 0.000 0.916 72 R CB 1.098 30.531 30.300 -1.445 0.000 1.228 72 R HN -0.036 nan 8.270 nan 0.000 0.469 73 S N -0.229 115.417 115.700 -0.090 0.000 2.470 73 S HA 0.122 4.815 4.470 0.373 0.000 0.225 73 S C 0.759 175.540 174.600 0.302 0.000 1.006 73 S CA 0.160 58.426 58.200 0.110 0.000 0.934 73 S CB -0.067 63.196 63.200 0.105 0.000 0.778 73 S HN 0.326 nan 8.310 nan 0.000 0.517 74 F N 3.403 123.396 119.950 0.073 0.000 2.563 74 F HA 0.223 4.982 4.527 0.386 0.000 0.363 74 F C 1.630 177.566 175.800 0.227 0.000 1.123 74 F CA -1.249 56.853 58.000 0.170 0.000 1.307 74 F CB -0.043 39.104 39.000 0.245 0.000 1.115 74 F HN 0.123 nan 8.300 nan 0.000 0.592 75 D N 2.279 122.809 120.400 0.217 0.000 2.133 75 D HA -0.164 4.700 4.640 0.373 0.000 0.195 75 D C 2.266 178.616 176.300 0.084 0.000 0.997 75 D CA 1.762 55.815 54.000 0.089 0.000 0.840 75 D CB -0.261 40.530 40.800 -0.015 0.000 0.947 75 D HN 0.711 nan 8.370 nan 0.000 0.452 76 G N -1.464 107.387 108.800 0.084 0.000 2.498 76 G HA2 -0.200 3.983 3.960 0.373 0.000 0.219 76 G HA3 -0.200 3.983 3.960 0.373 0.000 0.219 76 G C 0.962 175.785 174.900 -0.129 0.000 1.119 76 G CA 0.184 45.250 45.100 -0.057 0.000 0.766 76 G HN 0.301 nan 8.290 nan 0.000 0.552 77 F N 0.371 120.383 119.950 0.103 0.000 2.693 77 F HA 0.211 4.970 4.527 0.387 0.000 0.303 77 F C 2.343 178.189 175.800 0.076 0.000 1.097 77 F CA -0.184 57.895 58.000 0.133 0.000 1.330 77 F CB 0.311 39.397 39.000 0.144 0.000 1.067 77 F HN 0.110 nan 8.300 nan 0.000 0.565 78 R N -0.769 119.770 120.500 0.064 0.000 2.339 78 R HA -0.087 4.477 4.340 0.373 0.000 0.199 78 R C 0.145 176.203 176.300 -0.403 0.000 1.018 78 R CA 1.270 57.275 56.100 -0.158 0.000 1.036 78 R CB -0.767 29.344 30.300 -0.315 0.000 0.899 78 R HN 0.339 nan 8.270 nan 0.000 0.473 79 Y N 0.156 120.549 120.300 0.155 0.000 2.531 79 Y HA 0.301 5.075 4.550 0.373 0.000 0.249 79 Y C 0.058 176.024 175.900 0.109 0.000 1.168 79 Y CA -0.506 57.666 58.100 0.120 0.000 1.226 79 Y CB 1.250 39.771 38.460 0.102 0.000 1.177 79 Y HN -0.098 nan 8.280 nan 0.000 0.527 80 T N 2.367 117.066 114.554 0.242 0.000 2.779 80 T HA 0.532 5.106 4.350 0.373 0.000 0.280 80 T C -0.366 174.411 174.700 0.129 0.000 0.987 80 T CA -0.635 61.580 62.100 0.192 0.000 0.966 80 T CB 1.386 70.461 68.868 0.346 0.000 0.933 80 T HN 0.025 nan 8.240 nan 0.000 0.442 81 V N 1.080 120.967 119.914 -0.046 0.000 2.815 81 V HA 0.723 5.067 4.120 0.373 0.000 0.314 81 V C -0.380 175.695 176.094 -0.033 0.000 1.064 81 V CA -1.102 61.156 62.300 -0.071 0.000 0.952 81 V CB 1.953 33.520 31.823 -0.427 0.000 1.020 81 V HN 0.887 nan 8.190 nan 0.000 0.439 82 E N 2.236 122.484 120.200 0.080 0.000 2.145 82 E HA 0.509 5.083 4.350 0.373 0.000 0.270 82 E C -0.845 175.858 176.600 0.172 0.000 0.906 82 E CA -0.640 55.774 56.400 0.024 0.000 0.761 82 E CB 1.101 30.828 29.700 0.046 0.000 1.116 82 E HN 1.082 nan 8.360 nan 0.000 0.408 83 H N 0.924 120.074 119.070 0.134 0.000 2.615 83 H HA 0.749 5.536 4.556 0.385 0.000 0.346 83 H C -0.826 174.590 175.328 0.145 0.000 1.200 83 H CA -0.813 55.370 56.048 0.225 0.000 1.264 83 H CB 1.595 31.502 29.762 0.242 0.000 1.699 83 H HN 0.329 nan 8.280 nan 0.000 0.567 84 S N 0.209 116.048 115.700 0.231 0.000 2.556 84 S HA 0.634 5.327 4.470 0.373 0.000 0.271 84 S C -1.593 172.969 174.600 -0.063 0.000 1.135 84 S CA -0.887 57.310 58.200 -0.005 0.000 0.858 84 S CB 1.496 64.747 63.200 0.086 0.000 1.114 84 S HN 0.625 nan 8.310 nan 0.000 0.468 85 V N 2.193 121.854 119.914 -0.421 0.000 2.623 85 V HA 0.541 4.885 4.120 0.373 0.000 0.304 85 V C -1.920 173.718 176.094 -0.760 0.000 1.054 85 V CA -0.538 61.536 62.300 -0.376 0.000 0.882 85 V CB 1.142 32.865 31.823 -0.167 0.000 1.002 85 V HN 0.945 nan 8.190 nan 0.000 0.424 86 Y N 2.920 123.006 120.300 -0.356 0.000 2.329 86 Y HA 0.650 5.416 4.550 0.360 0.000 0.328 86 Y C -0.180 175.647 175.900 -0.123 0.000 0.992 86 Y CA -0.959 56.985 58.100 -0.259 0.000 1.151 86 Y CB 2.148 40.412 38.460 -0.327 0.000 1.150 86 Y HN 0.380 nan 8.280 nan 0.000 0.450 87 V N 3.411 123.397 119.914 0.119 0.000 2.427 87 V HA 0.142 4.486 4.120 0.373 0.000 0.286 87 V C 0.317 176.534 176.094 0.205 0.000 1.034 87 V CA -0.903 61.488 62.300 0.150 0.000 0.893 87 V CB 0.941 32.831 31.823 0.110 0.000 0.982 87 V HN 0.733 nan 8.190 nan 0.000 0.452 88 H N 8.372 127.525 119.070 0.140 0.000 3.140 88 H HA -0.002 4.779 4.556 0.374 0.000 0.316 88 H C -1.546 173.838 175.328 0.093 0.000 0.986 88 H CA -0.918 55.204 56.048 0.124 0.000 1.397 88 H CB 1.550 31.407 29.762 0.158 0.000 1.377 88 H HN 0.387 nan 8.280 nan 0.000 0.585 89 P HA -0.159 nan 4.420 nan 0.000 0.217 89 P C 0.972 178.315 177.300 0.072 0.000 1.148 89 P CA 1.863 64.924 63.100 -0.064 0.000 0.828 89 P CB -0.065 31.420 31.700 -0.359 0.000 0.783 90 A N -1.065 121.914 122.820 0.266 0.000 2.209 90 A HA -0.128 4.415 4.320 0.373 0.000 0.212 90 A C 1.567 179.001 177.584 -0.250 0.000 1.158 90 A CA 0.957 53.011 52.037 0.028 0.000 0.742 90 A CB -1.122 17.874 19.000 -0.007 0.000 0.790 90 A HN 0.309 nan 8.150 nan 0.000 0.472 91 H N -1.211 117.927 119.070 0.113 0.000 2.923 91 H HA 0.181 4.960 4.556 0.372 0.000 0.268 91 H C -0.095 175.263 175.328 0.050 0.000 1.148 91 H CA -0.288 55.791 56.048 0.053 0.000 1.146 91 H CB 0.303 30.087 29.762 0.036 0.000 1.607 91 H HN 0.606 nan 8.280 nan 0.000 0.566 92 Q N 0.085 119.961 119.800 0.126 0.000 2.454 92 Q HA 0.276 4.840 4.340 0.373 0.000 0.247 92 Q C 0.887 176.916 176.000 0.049 0.000 1.028 92 Q CA 0.742 56.595 55.803 0.083 0.000 0.910 92 Q CB 0.748 29.527 28.738 0.068 0.000 1.276 92 Q HN 0.543 nan 8.270 nan 0.000 0.489 93 G N 1.197 110.021 108.800 0.040 0.000 2.147 93 G HA2 -0.304 3.880 3.960 0.373 0.000 0.244 93 G HA3 -0.304 3.880 3.960 0.373 0.000 0.244 93 G C 0.176 175.091 174.900 0.024 0.000 1.005 93 G CA 0.381 45.496 45.100 0.025 0.000 0.713 93 G HN 0.590 nan 8.290 nan 0.000 0.515 94 K N -0.677 119.744 120.400 0.035 0.000 2.536 94 K HA 0.454 4.997 4.320 0.373 0.000 0.203 94 K C 1.626 178.243 176.600 0.029 0.000 1.063 94 K CA 0.114 56.421 56.287 0.034 0.000 1.063 94 K CB 0.951 33.481 32.500 0.050 0.000 0.843 94 K HN 1.207 nan 8.250 nan 0.000 0.521 95 G N 1.465 110.278 108.800 0.022 0.000 2.179 95 G HA2 -0.305 3.879 3.960 0.373 0.000 0.260 95 G HA3 -0.305 3.879 3.960 0.373 0.000 0.260 95 G C 0.835 175.740 174.900 0.009 0.000 0.977 95 G CA 0.244 45.351 45.100 0.011 0.000 0.641 95 G HN 0.256 nan 8.290 nan 0.000 0.533 96 L N 0.432 121.668 121.223 0.021 0.000 2.093 96 L HA 0.077 4.641 4.340 0.373 0.000 0.208 96 L C 3.091 179.962 176.870 0.001 0.000 1.085 96 L CA 1.664 56.515 54.840 0.019 0.000 0.755 96 L CB -0.809 41.274 42.059 0.041 0.000 0.904 96 L HN 0.344 nan 8.230 nan 0.000 0.435 97 G N -0.140 108.657 108.800 -0.006 0.000 2.421 97 G HA2 -0.288 3.895 3.960 0.373 0.000 0.216 97 G HA3 -0.288 3.895 3.960 0.373 0.000 0.216 97 G C 1.765 176.627 174.900 -0.064 0.000 1.171 97 G CA 0.662 45.739 45.100 -0.038 0.000 0.775 97 G HN 0.244 nan 8.290 nan 0.000 0.543 98 R N 0.248 120.717 120.500 -0.052 0.000 2.081 98 R HA -0.039 4.525 4.340 0.373 0.000 0.235 98 R C 2.543 178.817 176.300 -0.044 0.000 1.131 98 R CA 1.229 57.295 56.100 -0.057 0.000 0.960 98 R CB -0.119 30.160 30.300 -0.036 0.000 0.856 98 R HN 0.139 nan 8.270 nan 0.000 0.436 99 K N 0.593 120.976 120.400 -0.029 0.000 2.026 99 K HA -0.154 4.390 4.320 0.373 0.000 0.208 99 K C 2.194 178.776 176.600 -0.029 0.000 1.048 99 K CA 1.257 57.529 56.287 -0.025 0.000 0.929 99 K CB -0.383 32.108 32.500 -0.016 0.000 0.713 99 K HN 0.249 nan 8.250 nan 0.000 0.439 100 L N 0.609 121.817 121.223 -0.025 0.000 2.017 100 L HA -0.209 4.355 4.340 0.373 0.000 0.208 100 L C 2.518 179.371 176.870 -0.027 0.000 1.073 100 L CA 0.713 55.542 54.840 -0.018 0.000 0.745 100 L CB -0.468 41.590 42.059 -0.001 0.000 0.894 100 L HN 0.083 nan 8.230 nan 0.000 0.432 101 L N -0.489 120.698 121.223 -0.060 0.000 2.056 101 L HA -0.152 4.412 4.340 0.373 0.000 0.207 101 L C 2.743 179.582 176.870 -0.052 0.000 1.078 101 L CA 2.027 56.814 54.840 -0.088 0.000 0.749 101 L CB -0.559 41.378 42.059 -0.204 0.000 0.901 101 L HN 0.327 nan 8.230 nan 0.000 0.433 102 S N -0.794 114.881 115.700 -0.043 0.000 2.399 102 S HA -0.231 4.463 4.470 0.373 0.000 0.231 102 S C 2.109 176.698 174.600 -0.019 0.000 1.022 102 S CA 1.052 59.236 58.200 -0.026 0.000 0.983 102 S CB -0.589 62.595 63.200 -0.027 0.000 0.803 102 S HN 0.442 nan 8.310 nan 0.000 0.480 103 R N 1.245 121.731 120.500 -0.024 0.000 2.092 103 R HA 0.175 4.738 4.340 0.373 0.000 0.231 103 R C 2.097 178.402 176.300 0.009 0.000 1.119 103 R CA 0.921 57.005 56.100 -0.027 0.000 0.970 103 R CB -1.131 29.130 30.300 -0.065 0.000 0.864 103 R HN 0.414 nan 8.270 nan 0.000 0.440 104 L N 0.283 121.524 121.223 0.030 0.000 2.046 104 L HA -0.025 4.539 4.340 0.373 0.000 0.208 104 L C 2.024 178.977 176.870 0.139 0.000 1.077 104 L CA 1.634 56.542 54.840 0.114 0.000 0.747 104 L CB -0.359 41.771 42.059 0.118 0.000 0.896 104 L HN 0.270 nan 8.230 nan 0.000 0.432 105 I N -0.547 120.050 120.570 0.045 0.000 2.163 105 I HA -0.329 4.065 4.170 0.373 0.000 0.243 105 I C 2.040 178.171 176.117 0.023 0.000 1.085 105 I CA 1.436 62.738 61.300 0.004 0.000 1.347 105 I CB -0.567 37.414 38.000 -0.031 0.000 1.044 105 I HN 0.285 nan 8.210 nan 0.000 0.408 106 D N 0.616 121.037 120.400 0.034 0.000 2.123 106 D HA -0.171 4.692 4.640 0.373 0.000 0.196 106 D C 2.146 178.507 176.300 0.101 0.000 0.992 106 D CA 1.135 55.163 54.000 0.046 0.000 0.833 106 D CB -0.276 40.543 40.800 0.032 0.000 0.954 106 D HN 0.344 nan 8.370 nan 0.000 0.455 107 E N 0.702 120.995 120.200 0.154 0.000 2.150 107 E HA -0.071 4.503 4.350 0.373 0.000 0.193 107 E C 2.097 178.901 176.600 0.340 0.000 0.985 107 E CA 0.660 57.213 56.400 0.255 0.000 0.814 107 E CB -0.261 29.608 29.700 0.281 0.000 0.752 107 E HN 0.224 nan 8.360 nan 0.000 0.466 108 A N 1.659 124.660 122.820 0.301 0.000 1.902 108 A HA -0.168 4.376 4.320 0.373 0.000 0.217 108 A C 2.187 179.787 177.584 0.027 0.000 1.181 108 A CA 1.171 53.238 52.037 0.049 0.000 0.623 108 A CB -0.375 18.446 19.000 -0.298 0.000 0.818 108 A HN 0.089 nan 8.150 nan 0.000 0.443 109 R N -1.213 119.308 120.500 0.034 0.000 2.081 109 R HA -0.120 4.444 4.340 0.373 0.000 0.235 109 R C 2.382 178.734 176.300 0.087 0.000 1.131 109 R CA 1.500 57.621 56.100 0.035 0.000 0.960 109 R CB -0.273 30.035 30.300 0.014 0.000 0.856 109 R HN 0.368 nan 8.270 nan 0.000 0.436 110 R N 0.671 121.242 120.500 0.118 0.000 2.120 110 R HA -0.068 4.496 4.340 0.373 0.000 0.234 110 R C 1.694 178.089 176.300 0.158 0.000 1.123 110 R CA 1.355 57.535 56.100 0.134 0.000 0.975 110 R CB -0.586 29.804 30.300 0.150 0.000 0.866 110 R HN 0.207 nan 8.270 nan 0.000 0.446 111 C N -0.761 118.660 119.300 0.202 0.000 2.576 111 C HA 0.374 5.058 4.460 0.373 0.000 0.267 111 C C 1.438 176.552 174.990 0.206 0.000 1.364 111 C CA 0.466 59.629 59.018 0.241 0.000 1.723 111 C CB -0.898 27.066 27.740 0.374 0.000 1.778 111 C HN 0.740 nan 8.230 nan 0.000 0.572 112 G N 0.814 109.713 108.800 0.164 0.000 2.141 112 G HA2 -0.193 3.991 3.960 0.373 0.000 0.242 112 G HA3 -0.193 3.991 3.960 0.373 0.000 0.242 112 G C -0.011 175.014 174.900 0.208 0.000 0.982 112 G CA -0.134 45.072 45.100 0.178 0.000 0.662 112 G HN 0.418 nan 8.290 nan 0.000 0.527 113 K N -0.534 119.945 120.400 0.132 0.000 2.258 113 K HA 0.419 4.963 4.320 0.373 0.000 0.264 113 K C 0.859 177.523 176.600 0.107 0.000 1.007 113 K CA -0.267 56.087 56.287 0.111 0.000 0.941 113 K CB 1.068 33.493 32.500 -0.125 0.000 0.966 113 K HN 0.391 nan 8.250 nan 0.000 0.480 114 H N -0.326 118.764 119.070 0.032 0.000 2.506 114 H HA 0.241 5.020 4.556 0.372 0.000 0.289 114 H C 0.035 175.313 175.328 -0.084 0.000 1.009 114 H CA 0.547 56.573 56.048 -0.037 0.000 1.303 114 H CB 0.689 30.444 29.762 -0.012 0.000 1.453 114 H HN 0.209 nan 8.280 nan 0.000 0.526 118 A N 2.962 125.708 122.820 -0.123 0.000 2.249 118 A HA 0.795 5.339 4.320 0.373 0.000 0.314 118 A C 0.526 178.010 177.584 -0.167 0.000 1.290 118 A CA 0.157 51.954 52.037 -0.400 0.000 0.893 118 A CB 1.057 19.631 19.000 -0.709 0.000 1.165 118 A HN 1.457 nan 8.150 nan 0.000 0.530 119 G N 2.513 111.203 108.800 -0.184 0.000 2.457 119 G HA2 0.527 4.711 3.960 0.373 0.000 0.316 119 G HA3 0.527 4.711 3.960 0.373 0.000 0.316 119 G C -0.420 174.245 174.900 -0.391 0.000 1.030 119 G CA -0.231 44.717 45.100 -0.254 0.000 1.073 119 G HN 0.669 nan 8.290 nan 0.000 0.430 120 I N 1.548 121.897 120.570 -0.368 0.000 2.406 120 I HA 0.250 4.643 4.170 0.373 0.000 0.290 120 I C 0.215 176.239 176.117 -0.154 0.000 0.999 120 I CA -0.978 60.164 61.300 -0.263 0.000 1.124 120 I CB 2.195 40.044 38.000 -0.251 0.000 1.289 120 I HN 0.307 nan 8.210 nan 0.000 0.441 121 E N 3.695 123.893 120.200 -0.003 0.000 2.414 121 E HA 0.052 4.625 4.350 0.373 0.000 0.263 121 E C 0.601 177.262 176.600 0.101 0.000 1.000 121 E CA 0.295 56.822 56.400 0.211 0.000 0.914 121 E CB 1.117 31.064 29.700 0.412 0.000 0.948 121 E HN 0.636 nan 8.360 nan 0.000 0.444 122 S N 3.524 119.286 115.700 0.103 0.000 2.442 122 S HA -0.151 4.543 4.470 0.373 0.000 0.236 122 S C 1.371 175.997 174.600 0.044 0.000 1.007 122 S CA 0.893 59.122 58.200 0.049 0.000 0.965 122 S CB 0.078 63.306 63.200 0.047 0.000 0.773 122 S HN 0.497 nan 8.310 nan 0.000 0.504 123 Q N 0.761 120.598 119.800 0.062 0.000 2.360 123 Q HA 0.155 4.718 4.340 0.373 0.000 0.202 123 Q C 0.200 176.226 176.000 0.043 0.000 0.915 123 Q CA -0.209 55.622 55.803 0.048 0.000 0.943 123 Q CB 0.007 28.775 28.738 0.051 0.000 1.064 123 Q HN 0.221 nan 8.270 nan 0.000 0.511 124 N N 0.907 119.635 118.700 0.047 0.000 2.819 124 N HA 0.073 5.037 4.740 0.373 0.000 0.284 124 N C 0.303 175.828 175.510 0.026 0.000 1.196 124 N CA -0.052 53.022 53.050 0.039 0.000 1.114 124 N CB 0.635 39.144 38.487 0.037 0.000 1.437 124 N HN 0.192 nan 8.380 nan 0.000 0.518 125 A N 2.766 125.602 122.820 0.026 0.000 1.930 125 A HA -0.043 4.501 4.320 0.373 0.000 0.217 125 A C 2.166 179.767 177.584 0.028 0.000 1.175 125 A CA 1.524 53.574 52.037 0.021 0.000 0.627 125 A CB -0.605 18.405 19.000 0.016 0.000 0.815 125 A HN 0.593 nan 8.150 nan 0.000 0.443 126 A N -0.677 122.161 122.820 0.030 0.000 1.883 126 A HA -0.148 4.395 4.320 0.373 0.000 0.217 126 A C 2.508 180.120 177.584 0.046 0.000 1.186 126 A CA 2.293 54.350 52.037 0.033 0.000 0.624 126 A CB -0.963 18.056 19.000 0.030 0.000 0.822 126 A HN 0.565 nan 8.150 nan 0.000 0.444 127 S N -0.728 115.002 115.700 0.051 0.000 2.387 127 S HA -0.056 4.637 4.470 0.373 0.000 0.226 127 S C 1.901 176.594 174.600 0.155 0.000 1.026 127 S CA 1.166 59.425 58.200 0.099 0.000 0.972 127 S CB -0.502 62.718 63.200 0.034 0.000 0.814 127 S HN 0.470 nan 8.310 nan 0.000 0.477 128 I N 1.040 121.648 120.570 0.063 0.000 2.226 128 I HA -0.125 4.268 4.170 0.373 0.000 0.245 128 I C 2.983 179.173 176.117 0.122 0.000 1.100 128 I CA 0.989 62.326 61.300 0.061 0.000 1.374 128 I CB -0.288 37.724 38.000 0.019 0.000 1.057 128 I HN 0.229 nan 8.210 nan 0.000 0.413 129 R N 0.868 121.423 120.500 0.092 0.000 2.066 129 R HA -0.150 4.414 4.340 0.373 0.000 0.232 129 R C 2.292 178.660 176.300 0.112 0.000 1.131 129 R CA 1.389 57.548 56.100 0.100 0.000 0.955 129 R CB -0.877 29.457 30.300 0.057 0.000 0.851 129 R HN 0.248 nan 8.270 nan 0.000 0.432 130 L N 0.780 122.044 121.223 0.070 0.000 1.997 130 L HA -0.245 4.319 4.340 0.373 0.000 0.216 130 L C 1.949 178.776 176.870 -0.071 0.000 1.074 130 L CA 2.189 57.018 54.840 -0.018 0.000 0.763 130 L CB -0.845 41.168 42.059 -0.077 0.000 0.890 130 L HN 0.250 nan 8.230 nan 0.000 0.434 131 H N -1.959 117.085 119.070 -0.043 0.000 2.326 131 H HA -0.145 4.638 4.556 0.379 0.000 0.301 131 H C 2.273 177.709 175.328 0.180 0.000 1.081 131 H CA 1.844 57.844 56.048 -0.080 0.000 1.334 131 H CB -0.384 29.172 29.762 -0.344 0.000 1.385 131 H HN 0.505 nan 8.280 nan 0.000 0.504 132 H N 0.146 119.333 119.070 0.195 0.000 2.387 132 H HA -0.080 4.698 4.556 0.371 0.000 0.299 132 H C 1.677 177.073 175.328 0.112 0.000 1.099 132 H CA 1.534 57.675 56.048 0.155 0.000 1.315 132 H CB 0.189 30.010 29.762 0.098 0.000 1.380 132 H HN 0.247 nan 8.280 nan 0.000 0.513 133 S N 0.059 115.821 115.700 0.102 0.000 2.481 133 S HA 0.028 4.722 4.470 0.373 0.000 0.231 133 S C 1.767 176.364 174.600 -0.004 0.000 0.996 133 S CA 0.266 58.483 58.200 0.029 0.000 0.942 133 S CB 0.127 63.357 63.200 0.049 0.000 0.768 133 S HN 0.344 nan 8.310 nan 0.000 0.520 134 L N 0.346 121.597 121.223 0.045 0.000 2.818 134 L HA 0.322 4.885 4.340 0.373 0.000 0.243 134 L C 1.355 178.260 176.870 0.059 0.000 1.185 134 L CA 0.092 54.970 54.840 0.063 0.000 0.988 134 L CB 0.264 42.378 42.059 0.092 0.000 1.292 134 L HN 0.414 nan 8.230 nan 0.000 0.519 135 G N -0.630 108.162 108.800 -0.012 0.000 2.175 135 G HA2 -0.289 3.894 3.960 0.373 0.000 0.244 135 G HA3 -0.289 3.894 3.960 0.373 0.000 0.244 135 G C 0.130 174.960 174.900 -0.118 0.000 0.982 135 G CA -0.488 44.537 45.100 -0.125 0.000 0.641 135 G HN 0.146 nan 8.290 nan 0.000 0.527 136 F N 1.996 121.917 119.950 -0.047 0.000 2.410 136 F HA 0.559 5.310 4.527 0.374 0.000 0.334 136 F C 1.321 177.147 175.800 0.042 0.000 1.134 136 F CA 0.909 58.922 58.000 0.023 0.000 1.227 136 F CB 1.293 40.374 39.000 0.135 0.000 1.194 136 F HN 0.209 nan 8.300 nan 0.000 0.571 137 T N -1.101 113.579 114.554 0.210 0.000 2.907 137 T HA 0.609 5.183 4.350 0.373 0.000 0.292 137 T C -0.880 173.917 174.700 0.162 0.000 1.043 137 T CA -1.034 61.172 62.100 0.177 0.000 1.003 137 T CB 1.293 70.218 68.868 0.094 0.000 1.084 137 T HN 0.273 nan 8.240 nan 0.000 0.483 138 V N 3.285 123.283 119.914 0.141 0.000 2.479 138 V HA 0.280 4.624 4.120 0.373 0.000 0.281 138 V C 1.549 177.701 176.094 0.097 0.000 1.031 138 V CA 0.606 62.972 62.300 0.109 0.000 1.038 138 V CB 0.365 32.236 31.823 0.081 0.000 0.981 138 V HN 1.232 nan 8.190 nan 0.000 0.478 139 T N 0.959 115.580 114.554 0.112 0.000 3.043 139 T HA 0.625 5.198 4.350 0.373 0.000 0.272 139 T C 0.231 175.015 174.700 0.141 0.000 0.990 139 T CA 0.429 62.589 62.100 0.101 0.000 0.897 139 T CB 0.592 69.500 68.868 0.067 0.000 1.111 139 T HN 0.903 nan 8.240 nan 0.000 0.529 140 A N 0.478 123.407 122.820 0.182 0.000 2.549 140 A HA 0.839 5.383 4.320 0.373 0.000 0.297 140 A C -1.294 176.354 177.584 0.107 0.000 1.061 140 A CA -0.711 51.444 52.037 0.196 0.000 0.690 140 A CB 2.215 21.461 19.000 0.410 0.000 1.287 140 A HN 0.173 nan 8.150 nan 0.000 0.402 144 Q N -0.031 119.738 119.800 -0.052 0.000 2.494 144 Q HA -0.191 4.373 4.340 0.373 0.000 0.272 144 Q C 0.874 176.793 176.000 -0.135 0.000 1.145 144 Q CA 1.012 56.727 55.803 -0.147 0.000 0.943 144 Q CB -2.171 26.264 28.738 -0.504 0.000 1.338 144 Q HN 0.547 nan 8.270 nan 0.000 0.492 145 V N -4.291 115.629 119.914 0.010 0.000 3.406 145 V HA 0.353 4.696 4.120 0.373 0.000 0.263 145 V C 0.917 177.099 176.094 0.146 0.000 1.172 145 V CA 1.116 63.468 62.300 0.087 0.000 1.140 145 V CB 0.764 32.682 31.823 0.159 0.000 0.784 145 V HN 0.319 nan 8.190 nan 0.000 0.467 146 G N -0.851 107.912 108.800 -0.061 0.000 2.600 146 G HA2 0.651 4.834 3.960 0.373 0.000 0.303 146 G HA3 0.651 4.834 3.960 0.373 0.000 0.303 146 G C -1.622 173.087 174.900 -0.318 0.000 1.253 146 G CA -0.678 44.117 45.100 -0.507 0.000 0.974 146 G HN 0.156 nan 8.290 nan 0.000 0.483 147 V N 0.130 119.804 119.914 -0.400 0.000 2.760 147 V HA 0.744 5.088 4.120 0.373 0.000 0.309 147 V C -0.329 175.480 176.094 -0.476 0.000 1.077 147 V CA -0.717 61.377 62.300 -0.342 0.000 0.910 147 V CB 2.045 33.720 31.823 -0.246 0.000 1.008 147 V HN 0.880 nan 8.190 nan 0.000 0.424 148 K N 2.920 123.043 120.400 -0.463 0.000 2.568 148 K HA 0.549 5.092 4.320 0.373 0.000 0.273 148 K C -0.922 175.437 176.600 -0.403 0.000 0.951 148 K CA -0.732 55.200 56.287 -0.591 0.000 0.854 148 K CB 1.419 33.416 32.500 -0.839 0.000 1.424 148 K HN 0.382 nan 8.250 nan 0.000 0.427 149 F N 1.063 120.906 119.950 -0.178 0.000 3.100 149 F HA -0.213 4.548 4.527 0.389 0.000 0.283 149 F C 0.980 176.677 175.800 -0.171 0.000 0.900 149 F CA 1.370 59.279 58.000 -0.151 0.000 1.010 149 F CB -2.128 36.797 39.000 -0.125 0.000 1.029 149 F HN 0.946 nan 8.300 nan 0.000 0.637 150 G N 0.091 108.818 108.800 -0.121 0.000 2.168 150 G HA2 -0.333 3.851 3.960 0.373 0.000 0.257 150 G HA3 -0.333 3.851 3.960 0.373 0.000 0.257 150 G C 0.315 175.052 174.900 -0.272 0.000 0.997 150 G CA 0.525 45.510 45.100 -0.192 0.000 0.708 150 G HN 0.994 nan 8.290 nan 0.000 0.520 151 R N -1.621 118.717 120.500 -0.269 0.000 2.837 151 R HA 0.640 5.203 4.340 0.373 0.000 0.271 151 R C -0.341 175.770 176.300 -0.316 0.000 0.993 151 R CA -1.486 54.433 56.100 -0.301 0.000 0.931 151 R CB 1.069 31.299 30.300 -0.116 0.000 1.206 151 R HN 0.142 nan 8.270 nan 0.000 0.474 152 W N 2.187 123.422 121.300 -0.107 0.000 2.190 152 W HA 0.338 5.205 4.660 0.345 0.000 0.330 152 W C -0.225 176.193 176.519 -0.169 0.000 1.299 152 W CA -0.717 56.542 57.345 -0.143 0.000 1.215 152 W CB 0.568 29.973 29.460 -0.092 0.000 1.147 152 W HN 0.192 nan 8.180 nan 0.000 0.563 153 L N 3.592 124.808 121.223 -0.013 0.000 2.334 153 L HA 0.403 4.967 4.340 0.373 0.000 0.276 153 L C -0.222 176.650 176.870 0.004 0.000 1.014 153 L CA -1.151 53.613 54.840 -0.127 0.000 0.815 153 L CB 1.097 42.819 42.059 -0.560 0.000 1.268 153 L HN 0.310 nan 8.230 nan 0.000 0.428 154 D N 2.362 122.826 120.400 0.106 0.000 2.193 154 D HA 0.464 5.327 4.640 0.373 0.000 0.249 154 D C -0.784 175.667 176.300 0.252 0.000 1.034 154 D CA -0.379 53.707 54.000 0.144 0.000 0.902 154 D CB 2.918 43.765 40.800 0.079 0.000 1.182 154 D HN 0.081 nan 8.370 nan 0.000 0.436 155 L N 1.076 122.401 121.223 0.170 0.000 2.313 155 L HA 0.336 4.899 4.340 0.373 0.000 0.283 155 L C -0.574 176.196 176.870 -0.168 0.000 1.013 155 L CA -0.123 54.697 54.840 -0.032 0.000 0.816 155 L CB 1.693 43.620 42.059 -0.220 0.000 1.236 155 L HN 0.200 nan 8.230 nan 0.000 0.419 156 T N 5.538 119.974 114.554 -0.196 0.000 2.749 156 T HA 0.482 5.055 4.350 0.373 0.000 0.287 156 T C -0.106 174.460 174.700 -0.224 0.000 0.970 156 T CA 0.021 62.033 62.100 -0.146 0.000 0.980 156 T CB 0.293 69.120 68.868 -0.069 0.000 0.924 156 T HN 0.299 nan 8.240 nan 0.000 0.456 160 L N 1.205 122.152 121.223 -0.460 0.000 2.406 160 L HA 0.444 5.007 4.340 0.373 0.000 0.272 160 L C -1.197 175.386 176.870 -0.479 0.000 0.980 160 L CA -0.083 54.313 54.840 -0.739 0.000 0.831 160 L CB 2.146 43.299 42.059 -1.511 0.000 1.253 160 L HN 0.787 nan 8.230 nan 0.000 0.406 161 Q N 3.809 123.367 119.800 -0.403 0.000 2.294 161 Q HA 0.347 4.910 4.340 0.373 0.000 0.257 161 Q C -0.016 175.733 176.000 -0.418 0.000 0.955 161 Q CA -0.203 55.334 55.803 -0.444 0.000 0.936 161 Q CB 1.139 29.635 28.738 -0.405 0.000 1.188 161 Q HN 0.914 nan 8.270 nan 0.000 0.420 162 L N 2.906 123.874 121.223 -0.425 0.000 2.529 162 L HA 0.157 4.721 4.340 0.373 0.000 0.223 162 L C -0.123 176.587 176.870 -0.266 0.000 1.113 162 L CA 0.331 54.992 54.840 -0.297 0.000 0.861 162 L CB -0.043 41.881 42.059 -0.225 0.000 1.012 162 L HN 0.720 nan 8.230 nan 0.000 0.461 163 D N -3.060 117.144 120.400 -0.328 0.000 2.692 163 D HA 0.171 5.035 4.640 0.373 0.000 0.303 163 D C -0.477 175.660 176.300 -0.272 0.000 1.278 163 D CA -0.694 53.084 54.000 -0.369 0.000 0.852 163 D CB 0.805 41.204 40.800 -0.668 0.000 1.375 163 D HN -0.159 nan 8.370 nan 0.000 0.453 164 E N -1.555 118.467 120.200 -0.297 0.000 2.869 164 E HA 0.206 4.779 4.350 0.373 0.000 0.207 164 E C -0.721 175.866 176.600 -0.021 0.000 0.986 164 E CA -0.386 55.962 56.400 -0.087 0.000 1.131 164 E CB 0.178 29.839 29.700 -0.066 0.000 1.098 164 E HN 0.354 nan 8.360 nan 0.000 0.459 165 H N 0.059 119.154 119.070 0.042 0.000 2.671 165 H HA 0.353 5.133 4.556 0.373 0.000 0.372 165 H C 0.582 175.842 175.328 -0.113 0.000 1.227 165 H CA -0.523 55.495 56.048 -0.049 0.000 1.426 165 H CB 0.739 30.451 29.762 -0.083 0.000 1.480 165 H HN 0.198 nan 8.280 nan 0.000 0.611 166 A N 1.234 124.073 122.820 0.031 0.000 2.425 166 A HA 0.420 4.964 4.320 0.373 0.000 0.242 166 A C 0.313 177.812 177.584 -0.143 0.000 1.077 166 A CA -0.146 51.856 52.037 -0.058 0.000 0.781 166 A CB -0.190 18.780 19.000 -0.050 0.000 1.020 166 A HN 0.826 nan 8.150 nan 0.000 0.494 167 A N 2.829 125.552 122.820 -0.161 0.000 2.520 167 A HA 0.508 5.051 4.320 0.373 0.000 0.245 167 A C -1.761 175.723 177.584 -0.167 0.000 1.072 167 A CA -0.805 51.110 52.037 -0.204 0.000 0.761 167 A CB -0.937 17.982 19.000 -0.135 0.000 1.004 167 A HN 0.710 nan 8.150 nan 0.000 0.499 168 P HA 0.171 nan 4.420 nan 0.000 0.271 168 P C -0.325 176.958 177.300 -0.028 0.000 1.233 168 P CA -0.372 62.647 63.100 -0.136 0.000 0.789 168 P CB 0.425 32.009 31.700 -0.193 0.000 0.951 169 D N -0.225 120.171 120.400 -0.006 0.000 2.369 169 D HA 0.062 4.926 4.640 0.373 0.000 0.241 169 D C 1.343 177.672 176.300 0.049 0.000 1.271 169 D CA -0.093 53.916 54.000 0.014 0.000 0.942 169 D CB 0.413 41.216 40.800 0.005 0.000 1.129 169 D HN 0.310 nan 8.370 nan 0.000 0.476 170 A N 0.013 122.853 122.820 0.033 0.000 1.948 170 A HA -0.118 4.425 4.320 0.373 0.000 0.220 170 A C 1.177 178.785 177.584 0.041 0.000 1.177 170 A CA 1.754 53.811 52.037 0.033 0.000 0.636 170 A CB -0.641 18.366 19.000 0.012 0.000 0.815 170 A HN 0.741 nan 8.150 nan 0.000 0.449 171 C N 0.000 119.322 119.300 0.037 0.000 2.653 171 C HA 0.000 4.684 4.460 0.373 0.000 0.325 171 C CA 0.000 59.041 59.018 0.038 0.000 1.963 171 C CB 0.000 27.752 27.740 0.020 0.000 2.134 171 C HN 0.000 nan 8.230 nan 0.000 0.568