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 2pv9_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.015 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.940 38.000 -0.100 0.000 1.214 17 V N 6.120 126.045 119.914 0.019 0.000 2.583 17 V HA 0.270 4.402 4.120 0.021 0.000 0.287 17 V C 1.016 177.151 176.094 0.068 0.000 1.051 17 V CA 0.231 62.556 62.300 0.040 0.000 1.010 17 V CB 1.041 32.894 31.823 0.050 0.000 0.988 17 V HN 0.958 nan 8.190 nan 0.000 0.478 18 E N 1.250 121.497 120.200 0.079 0.000 3.673 18 E HA -0.189 4.174 4.350 0.021 0.000 0.309 18 E C 0.729 177.446 176.600 0.195 0.000 0.819 18 E CA 1.065 57.539 56.400 0.123 0.000 1.111 18 E CB -1.389 28.382 29.700 0.119 0.000 1.561 18 E HN 0.961 nan 8.360 nan 0.000 0.450 19 G N -0.140 108.723 108.800 0.105 0.000 2.531 19 G HA2 0.504 4.477 3.960 0.021 0.000 0.253 19 G HA3 0.504 4.477 3.960 0.021 0.000 0.253 19 G C -0.077 174.973 174.900 0.250 0.000 1.439 19 G CA 0.118 45.215 45.100 -0.005 0.000 1.056 19 G HN 0.198 nan 8.290 nan 0.000 0.555 20 W N -2.595 118.708 121.300 0.006 0.000 2.959 20 W HA 0.565 5.236 4.660 0.017 0.000 0.358 20 W C -1.821 174.691 176.519 -0.013 0.000 1.228 20 W CA -1.241 56.104 57.345 0.001 0.000 1.183 20 W CB 0.278 29.744 29.460 0.011 0.000 1.467 20 W HN 0.388 nan 8.180 nan 0.000 0.578 21 D N 1.769 122.340 120.400 0.285 0.000 2.434 21 D HA 0.384 5.037 4.640 0.021 0.000 0.252 21 D C 0.223 176.640 176.300 0.194 0.000 1.185 21 D CA 0.805 54.898 54.000 0.156 0.000 0.886 21 D CB 0.981 41.873 40.800 0.154 0.000 1.148 21 D HN 0.702 nan 8.370 nan 0.000 0.483 22 A N 3.439 126.292 122.820 0.056 0.000 2.366 22 A HA 0.193 4.525 4.320 0.021 0.000 0.272 22 A C 0.364 178.049 177.584 0.170 0.000 1.135 22 A CA -0.570 51.503 52.037 0.060 0.000 0.804 22 A CB 0.245 19.201 19.000 -0.074 0.000 1.064 22 A HN 0.565 nan 8.150 nan 0.000 0.499 23 E N 1.955 122.232 120.200 0.129 0.000 2.415 23 E HA 0.046 4.409 4.350 0.021 0.000 0.262 23 E C -0.165 176.457 176.600 0.037 0.000 1.038 23 E CA 0.143 56.596 56.400 0.087 0.000 0.921 23 E CB 0.582 30.315 29.700 0.054 0.000 0.950 23 E HN 0.530 nan 8.360 nan 0.000 0.438 24 K N 0.739 121.105 120.400 -0.057 0.000 2.469 24 K HA -0.006 4.326 4.320 0.021 0.000 0.274 24 K C 0.899 177.505 176.600 0.011 0.000 0.983 24 K CA 0.837 57.050 56.287 -0.122 0.000 0.974 24 K CB 0.252 32.615 32.500 -0.229 0.000 0.913 24 K HN 0.856 nan 8.250 nan 0.000 0.493 25 G N 2.470 111.321 108.800 0.084 0.000 2.258 25 G HA2 -0.284 3.689 3.960 0.021 0.000 0.274 25 G HA3 -0.284 3.689 3.960 0.021 0.000 0.274 25 G C 0.579 175.360 174.900 -0.199 0.000 1.021 25 G CA 0.643 45.739 45.100 -0.006 0.000 0.798 25 G HN 0.750 nan 8.290 nan 0.000 0.507 26 I N -0.548 119.897 120.570 -0.208 0.000 2.406 26 I HA 0.372 4.554 4.170 0.021 0.000 0.249 26 I C 1.654 177.410 176.117 -0.601 0.000 1.122 26 I CA 1.401 62.521 61.300 -0.301 0.000 1.431 26 I CB 0.067 37.958 38.000 -0.181 0.000 1.087 26 I HN 0.427 nan 8.210 nan 0.000 0.424 27 A N 0.773 123.197 122.820 -0.660 0.000 2.893 27 A HA 0.495 4.828 4.320 0.021 0.000 0.333 27 A C -2.040 174.903 177.584 -1.068 0.000 1.152 27 A CA -1.024 50.289 52.037 -1.207 0.000 0.782 27 A CB -0.091 18.464 19.000 -0.742 0.000 1.108 27 A HN 0.079 nan 8.150 nan 0.000 0.469 28 P HA -0.131 nan 4.420 nan 0.000 0.228 28 P C 0.821 177.952 177.300 -0.281 0.000 1.151 28 P CA 1.097 63.921 63.100 -0.460 0.000 0.770 28 P CB -0.061 31.445 31.700 -0.324 0.000 0.786 29 W N -1.323 119.954 121.300 -0.038 0.000 2.812 29 W HA 0.281 4.954 4.660 0.021 0.000 0.263 29 W C 0.615 177.146 176.519 0.021 0.000 1.284 29 W CA -0.319 57.016 57.345 -0.016 0.000 1.430 29 W CB -1.700 27.734 29.460 -0.043 0.000 1.088 29 W HN -0.202 nan 8.180 nan 0.000 0.623 30 Q N 2.395 122.243 119.800 0.080 0.000 2.283 30 Q HA 0.233 4.585 4.340 0.021 0.000 0.301 30 Q C -0.628 175.502 176.000 0.216 0.000 1.063 30 Q CA 0.592 56.471 55.803 0.125 0.000 0.952 30 Q CB 0.648 29.331 28.738 -0.091 0.000 1.166 30 Q HN 0.150 nan 8.270 nan 0.000 0.381 31 V N 4.697 124.778 119.914 0.278 0.000 3.078 31 V HA 0.509 4.641 4.120 0.021 0.000 0.311 31 V C -0.615 175.744 176.094 0.441 0.000 1.138 31 V CA -1.013 61.482 62.300 0.325 0.000 1.007 31 V CB 2.117 34.080 31.823 0.232 0.000 1.045 31 V HN 0.947 nan 8.190 nan 0.000 0.432 32 M N 2.924 122.721 119.600 0.328 0.000 2.227 32 M HA 0.587 5.079 4.480 0.021 0.000 0.335 32 M C -1.566 174.854 176.300 0.199 0.000 1.053 32 M CA -0.869 54.592 55.300 0.269 0.000 0.973 32 M CB 1.394 33.962 32.600 -0.053 0.000 1.623 32 M HN 0.606 nan 8.290 nan 0.000 0.434 33 L N 6.263 127.598 121.223 0.187 0.000 2.302 33 L HA 0.410 4.762 4.340 0.021 0.000 0.285 33 L C -1.752 175.192 176.870 0.124 0.000 1.090 33 L CA 0.375 55.296 54.840 0.135 0.000 0.866 33 L CB -0.123 41.986 42.059 0.084 0.000 1.244 33 L HN 0.620 nan 8.230 nan 0.000 0.435 34 F N 4.817 124.764 119.950 -0.005 0.000 2.410 34 F HA 0.467 5.005 4.527 0.019 0.000 0.349 34 F C 0.895 176.686 175.800 -0.016 0.000 1.117 34 F CA -0.264 57.723 58.000 -0.022 0.000 1.104 34 F CB 0.702 39.681 39.000 -0.036 0.000 1.122 34 F HN 0.558 nan 8.300 nan 0.000 0.483 35 R N 2.157 122.419 120.500 -0.397 0.000 2.611 35 R HA 0.269 4.622 4.340 0.021 0.000 0.243 35 R C -0.194 176.052 176.300 -0.091 0.000 1.260 35 R CA -0.507 55.472 56.100 -0.202 0.000 1.095 35 R CB 0.668 30.826 30.300 -0.235 0.000 1.259 35 R HN 0.590 nan 8.270 nan 0.000 0.575 36 S N 1.593 117.297 115.700 0.007 0.000 2.481 36 S HA 0.178 4.660 4.470 0.021 0.000 0.282 36 S C -1.843 172.743 174.600 -0.023 0.000 1.243 36 S CA -1.452 56.747 58.200 -0.001 0.000 1.078 36 S CB 0.261 63.465 63.200 0.005 0.000 0.916 36 S HN 0.410 nan 8.310 nan 0.000 0.495 37 P HA 0.153 nan 4.420 nan 0.000 0.274 37 P C -0.804 176.461 177.300 -0.058 0.000 1.237 37 P CA -0.533 62.551 63.100 -0.026 0.000 0.793 37 P CB 0.447 32.130 31.700 -0.028 0.000 0.977 38 Q N 0.746 120.539 119.800 -0.011 0.000 2.300 38 Q HA 0.155 4.508 4.340 0.021 0.000 0.280 38 Q C 0.099 175.915 176.000 -0.308 0.000 1.033 38 Q CA 0.793 56.579 55.803 -0.028 0.000 0.903 38 Q CB 0.526 29.461 28.738 0.327 0.000 1.195 38 Q HN 0.474 nan 8.270 nan 0.000 0.386 39 E N 2.484 122.183 120.200 -0.835 0.000 2.388 39 E HA 0.159 4.521 4.350 0.021 0.000 0.289 39 E C -1.892 174.174 176.600 -0.891 0.000 0.944 39 E CA -0.766 55.260 56.400 -0.622 0.000 0.792 39 E CB 1.138 30.650 29.700 -0.313 0.000 1.239 39 E HN 0.366 nan 8.360 nan 0.000 0.412 40 L N 6.550 127.465 121.223 -0.513 0.000 2.342 40 L HA 0.287 4.640 4.340 0.021 0.000 0.285 40 L C -0.349 176.436 176.870 -0.142 0.000 1.095 40 L CA 0.357 55.036 54.840 -0.267 0.000 0.843 40 L CB 0.097 42.130 42.059 -0.043 0.000 1.201 40 L HN 0.836 nan 8.230 nan 0.000 0.445 41 L N 3.690 124.841 121.223 -0.120 0.000 2.115 41 L HA 0.184 4.536 4.340 0.021 0.000 0.200 41 L C 0.711 177.589 176.870 0.013 0.000 1.094 41 L CA 0.527 55.333 54.840 -0.056 0.000 0.769 41 L CB -0.325 41.693 42.059 -0.068 0.000 0.931 41 L HN 0.573 nan 8.230 nan 0.000 0.455 42 c N -1.712 116.916 118.600 0.046 0.000 3.321 42 c HA 0.742 5.324 4.570 0.021 0.000 0.363 42 c C 0.440 174.630 174.090 0.167 0.000 1.705 42 c CA -0.820 55.558 56.329 0.082 0.000 1.298 42 c CB 1.056 43.574 42.510 0.013 0.000 2.086 42 c HN 0.468 nan 8.230 nan 0.000 0.438 43 G N -0.420 108.477 108.800 0.163 0.000 2.509 43 G HA2 0.830 4.802 3.960 0.021 0.000 0.328 43 G HA3 0.830 4.802 3.960 0.021 0.000 0.328 43 G C -1.003 173.999 174.900 0.170 0.000 1.194 43 G CA 0.297 45.526 45.100 0.214 0.000 0.967 43 G HN 1.428 nan 8.290 nan 0.000 0.488 44 A N -0.611 122.325 122.820 0.194 0.000 2.581 44 A HA 0.874 5.207 4.320 0.021 0.000 0.290 44 A C -0.203 177.498 177.584 0.195 0.000 1.119 44 A CA 0.114 52.255 52.037 0.174 0.000 0.670 44 A CB 1.120 20.220 19.000 0.167 0.000 1.280 44 A HN 1.941 nan 8.150 nan 0.000 0.425 45 S N -0.859 114.953 115.700 0.188 0.000 2.677 45 S HA 0.824 5.306 4.470 0.021 0.000 0.304 45 S C -1.274 173.449 174.600 0.205 0.000 1.108 45 S CA -0.613 57.713 58.200 0.209 0.000 0.944 45 S CB 1.549 64.841 63.200 0.152 0.000 1.127 45 S HN 1.559 nan 8.310 nan 0.000 0.511 46 L N 2.257 123.614 121.223 0.224 0.000 2.345 46 L HA 0.484 4.836 4.340 0.021 0.000 0.274 46 L C 0.562 177.526 176.870 0.157 0.000 0.999 46 L CA -0.668 54.295 54.840 0.203 0.000 0.849 46 L CB 1.203 43.389 42.059 0.211 0.000 1.220 46 L HN 0.856 nan 8.230 nan 0.000 0.422 47 I N 0.643 121.306 120.570 0.156 0.000 3.427 47 I HA 0.260 4.443 4.170 0.021 0.000 0.288 47 I C 0.434 176.627 176.117 0.127 0.000 1.249 47 I CA 0.524 61.887 61.300 0.105 0.000 1.421 47 I CB -0.562 37.497 38.000 0.098 0.000 1.086 47 I HN 0.589 nan 8.210 nan 0.000 0.448 48 S N 1.176 117.002 115.700 0.209 0.000 2.727 48 S HA 0.247 4.729 4.470 0.021 0.000 0.278 48 S C 0.115 174.914 174.600 0.331 0.000 1.186 48 S CA -0.005 58.356 58.200 0.269 0.000 0.836 48 S CB 1.336 64.721 63.200 0.309 0.000 1.186 48 S HN 0.310 nan 8.310 nan 0.000 0.499 49 D N -0.317 120.288 120.400 0.342 0.000 2.349 49 D HA 0.075 4.728 4.640 0.021 0.000 0.215 49 D C 1.110 177.441 176.300 0.051 0.000 1.016 49 D CA 0.118 54.240 54.000 0.204 0.000 0.870 49 D CB -0.048 40.668 40.800 -0.141 0.000 0.917 49 D HN 0.479 nan 8.370 nan 0.000 0.524 50 R N -1.238 119.286 120.500 0.040 0.000 2.394 50 R HA 0.167 4.520 4.340 0.021 0.000 0.220 50 R C -0.335 175.729 176.300 -0.395 0.000 0.887 50 R CA -0.085 55.890 56.100 -0.209 0.000 1.034 50 R CB 0.631 30.750 30.300 -0.303 0.000 1.179 50 R HN 0.083 nan 8.270 nan 0.000 0.561 51 W N 0.636 121.942 121.300 0.009 0.000 2.656 51 W HA 0.465 5.137 4.660 0.020 0.000 0.327 51 W C -0.644 175.903 176.519 0.047 0.000 1.041 51 W CA -0.666 56.682 57.345 0.005 0.000 1.229 51 W CB 1.722 31.174 29.460 -0.014 0.000 1.397 51 W HN -0.380 nan 8.180 nan 0.000 0.479 52 V N 4.651 124.756 119.914 0.319 0.000 2.555 52 V HA 0.455 4.588 4.120 0.021 0.000 0.302 52 V C -0.841 175.401 176.094 0.247 0.000 1.038 52 V CA -1.041 61.399 62.300 0.234 0.000 0.887 52 V CB 1.561 33.483 31.823 0.164 0.000 0.991 52 V HN 0.359 nan 8.190 nan 0.000 0.434 53 L N 4.139 125.488 121.223 0.210 0.000 2.325 53 L HA 0.918 5.270 4.340 0.021 0.000 0.278 53 L C -0.093 176.881 176.870 0.173 0.000 1.023 53 L CA 0.780 55.740 54.840 0.200 0.000 0.811 53 L CB 1.966 44.132 42.059 0.179 0.000 1.249 53 L HN 0.884 nan 8.230 nan 0.000 0.431 54 T N 2.655 117.306 114.554 0.162 0.000 2.718 54 T HA 0.719 5.081 4.350 0.021 0.000 0.306 54 T C -1.364 173.382 174.700 0.078 0.000 1.485 54 T CA -0.089 62.080 62.100 0.115 0.000 0.997 54 T CB 0.959 69.881 68.868 0.089 0.000 1.504 54 T HN 0.908 nan 8.240 nan 0.000 0.497 55 A N 1.268 124.101 122.820 0.022 0.000 2.488 55 A HA 0.627 4.959 4.320 0.021 0.000 0.249 55 A C 1.633 179.135 177.584 -0.136 0.000 1.083 55 A CA 0.480 52.497 52.037 -0.033 0.000 0.768 55 A CB -0.205 18.767 19.000 -0.046 0.000 1.017 55 A HN 1.319 nan 8.150 nan 0.000 0.496 56 A N 1.986 124.692 122.820 -0.190 0.000 1.902 56 A HA -0.185 4.147 4.320 0.021 0.000 0.217 56 A C 1.862 179.251 177.584 -0.324 0.000 1.181 56 A CA 1.804 53.629 52.037 -0.352 0.000 0.623 56 A CB -1.022 17.516 19.000 -0.770 0.000 0.818 56 A HN 1.148 nan 8.150 nan 0.000 0.443 57 H N -1.497 117.431 119.070 -0.237 0.000 2.543 57 H HA -0.088 4.480 4.556 0.020 0.000 0.286 57 H C 1.754 177.105 175.328 0.039 0.000 1.037 57 H CA 1.390 57.467 56.048 0.047 0.000 1.250 57 H CB -0.817 29.051 29.762 0.176 0.000 1.373 57 H HN 0.417 nan 8.280 nan 0.000 0.580 58 c N 1.203 119.491 118.600 -0.521 0.000 2.448 58 c HA 0.205 4.788 4.570 0.021 0.000 0.280 58 c C 1.659 175.672 174.090 -0.127 0.000 1.398 58 c CA -0.148 55.972 56.329 -0.348 0.000 1.774 58 c CB -0.555 41.783 42.510 -0.286 0.000 1.888 58 c HN 0.411 nan 8.230 nan 0.000 0.519 59 I N 0.600 121.117 120.570 -0.088 0.000 2.783 59 I HA 0.295 4.477 4.170 0.021 0.000 0.312 59 I C 0.695 176.811 176.117 -0.002 0.000 0.988 59 I CA 0.079 61.361 61.300 -0.030 0.000 1.182 59 I CB 1.570 39.564 38.000 -0.010 0.000 1.368 59 I HN 0.170 nan 8.210 nan 0.000 0.511 60 T N -0.597 113.950 114.554 -0.011 0.000 2.952 60 T HA 0.279 4.641 4.350 0.021 0.000 0.286 60 T C 0.746 175.434 174.700 -0.019 0.000 1.024 60 T CA -0.572 61.522 62.100 -0.011 0.000 1.029 60 T CB 1.746 70.611 68.868 -0.006 0.000 1.094 60 T HN 0.546 nan 8.240 nan 0.000 0.515 61 E N 0.975 121.157 120.200 -0.030 0.000 2.200 61 E HA -0.240 4.123 4.350 0.021 0.000 0.211 61 E C 1.721 178.306 176.600 -0.025 0.000 1.048 61 E CA 2.198 58.574 56.400 -0.041 0.000 0.851 61 E CB -0.394 29.274 29.700 -0.053 0.000 0.747 61 E HN 0.687 nan 8.360 nan 0.000 0.462 62 N N -0.178 118.513 118.700 -0.016 0.000 2.333 62 N HA -0.057 4.695 4.740 0.021 0.000 0.178 62 N C 0.802 176.310 175.510 -0.004 0.000 1.018 62 N CA 0.796 53.841 53.050 -0.009 0.000 0.882 62 N CB 0.123 38.605 38.487 -0.007 0.000 0.984 62 N HN 0.127 nan 8.380 nan 0.000 0.434 63 D N 0.110 120.506 120.400 -0.007 0.000 2.228 63 D HA -0.093 4.559 4.640 0.021 0.000 0.203 63 D C 0.315 176.614 176.300 -0.001 0.000 0.988 63 D CA 1.049 55.045 54.000 -0.008 0.000 0.864 63 D CB 0.090 40.881 40.800 -0.015 0.000 0.928 63 D HN 0.266 nan 8.370 nan 0.000 0.469 64 L N -2.356 118.871 121.223 0.006 0.000 2.654 64 L HA 0.537 4.890 4.340 0.021 0.000 0.257 64 L C -0.952 175.943 176.870 0.042 0.000 1.093 64 L CA -1.247 53.610 54.840 0.028 0.000 0.903 64 L CB 1.282 43.349 42.059 0.013 0.000 1.520 64 L HN -0.201 nan 8.230 nan 0.000 0.402 65 L N -0.626 120.646 121.223 0.082 0.000 2.503 65 L HA 0.983 5.336 4.340 0.021 0.000 0.248 65 L C -0.764 176.167 176.870 0.101 0.000 1.126 65 L CA -0.917 53.966 54.840 0.071 0.000 0.929 65 L CB 1.342 43.438 42.059 0.061 0.000 1.544 65 L HN 0.816 nan 8.230 nan 0.000 0.404 66 V N -1.329 118.630 119.914 0.075 0.000 2.769 66 V HA 0.715 4.848 4.120 0.021 0.000 0.312 66 V C -0.434 175.696 176.094 0.059 0.000 1.061 66 V CA -0.794 61.559 62.300 0.089 0.000 0.931 66 V CB 2.042 33.916 31.823 0.086 0.000 1.010 66 V HN 0.865 nan 8.190 nan 0.000 0.433 67 R N 3.506 124.037 120.500 0.051 0.000 2.343 67 R HA 0.706 5.058 4.340 0.021 0.000 0.320 67 R C -1.181 175.144 176.300 0.041 0.000 0.956 67 R CA -0.512 55.586 56.100 -0.005 0.000 0.836 67 R CB 2.059 32.297 30.300 -0.104 0.000 1.151 67 R HN 0.762 nan 8.270 nan 0.000 0.450 68 I N 0.325 120.923 120.570 0.047 0.000 2.530 68 I HA 0.303 4.485 4.170 0.021 0.000 0.297 68 I C 0.915 177.076 176.117 0.074 0.000 1.011 68 I CA -0.453 60.901 61.300 0.091 0.000 1.107 68 I CB 2.098 40.167 38.000 0.114 0.000 1.285 68 I HN 0.883 nan 8.210 nan 0.000 0.436 69 G N 3.761 112.625 108.800 0.107 0.000 2.212 69 G HA2 -0.222 3.751 3.960 0.021 0.000 0.255 69 G HA3 -0.222 3.751 3.960 0.021 0.000 0.255 69 G C -0.041 174.894 174.900 0.058 0.000 1.062 69 G CA -0.162 44.999 45.100 0.102 0.000 0.815 69 G HN 0.614 nan 8.290 nan 0.000 0.497 70 K N -1.800 118.659 120.400 0.097 0.000 2.148 70 K HA 0.666 4.998 4.320 0.021 0.000 0.239 70 K C 0.790 177.528 176.600 0.230 0.000 1.018 70 K CA -0.365 55.957 56.287 0.059 0.000 0.923 70 K CB 1.116 33.568 32.500 -0.079 0.000 1.117 70 K HN 0.330 nan 8.250 nan 0.000 0.477 71 H N -1.235 117.871 119.070 0.060 0.000 2.627 71 H HA 0.148 4.717 4.556 0.021 0.000 0.211 71 H C -0.113 175.326 175.328 0.185 0.000 0.873 71 H CA 0.072 56.197 56.048 0.128 0.000 0.969 71 H CB 0.486 30.230 29.762 -0.030 0.000 1.328 71 H HN 0.394 nan 8.280 nan 0.000 0.423 72 S N 0.552 116.268 115.700 0.027 0.000 2.565 72 S HA 0.142 4.624 4.470 0.021 0.000 0.274 72 S C 1.204 175.686 174.600 -0.197 0.000 1.309 72 S CA -0.482 57.675 58.200 -0.071 0.000 1.043 72 S CB 0.978 64.152 63.200 -0.044 0.000 0.939 72 S HN 0.555 nan 8.310 nan 0.000 0.504 73 R N 2.341 122.734 120.500 -0.178 0.000 2.316 73 R HA 0.006 4.359 4.340 0.021 0.000 0.202 73 R C 1.444 177.587 176.300 -0.262 0.000 1.029 73 R CA 1.615 57.490 56.100 -0.374 0.000 1.018 73 R CB -0.111 30.139 30.300 -0.083 0.000 0.888 73 R HN 0.769 nan 8.270 nan 0.000 0.471 74 T N -1.282 113.177 114.554 -0.158 0.000 3.449 74 T HA 0.097 4.459 4.350 0.021 0.000 0.268 74 T C -0.110 174.546 174.700 -0.074 0.000 0.996 74 T CA -0.393 61.651 62.100 -0.095 0.000 1.125 74 T CB -0.082 68.764 68.868 -0.037 0.000 1.172 74 T HN 0.342 nan 8.240 nan 0.000 0.430 75 R N 0.369 120.840 120.500 -0.049 0.000 2.817 75 R HA 0.284 4.636 4.340 0.021 0.000 0.264 75 R C 0.218 176.510 176.300 -0.013 0.000 1.009 75 R CA -0.304 55.787 56.100 -0.016 0.000 1.133 75 R CB -0.020 30.273 30.300 -0.010 0.000 1.013 75 R HN 0.510 nan 8.270 nan 0.000 0.453 76 Y N 0.258 120.492 120.300 -0.109 0.000 2.486 76 Y HA 0.488 5.050 4.550 0.020 0.000 0.356 76 Y C 0.072 175.914 175.900 -0.097 0.000 1.330 76 Y CA -0.892 57.132 58.100 -0.125 0.000 1.557 76 Y CB 1.186 39.574 38.460 -0.121 0.000 1.647 76 Y HN 0.718 nan 8.280 nan 0.000 0.585 77 R N 0.413 120.563 120.500 -0.583 0.000 2.709 77 R HA 0.179 4.531 4.340 0.021 0.000 0.270 77 R C -1.126 175.050 176.300 -0.207 0.000 1.038 77 R CA -0.064 55.773 56.100 -0.438 0.000 0.872 77 R CB 0.880 31.157 30.300 -0.037 0.000 1.259 77 R HN 0.892 nan 8.270 nan 0.000 0.473 78 N N -0.369 118.257 118.700 -0.124 0.000 2.828 78 N HA -0.217 4.536 4.740 0.021 0.000 0.248 78 N C -0.153 175.325 175.510 -0.054 0.000 1.044 78 N CA 1.404 54.420 53.050 -0.056 0.000 0.851 78 N CB -0.888 37.579 38.487 -0.033 0.000 1.136 78 N HN 0.319 nan 8.380 nan 0.000 0.572 79 V N -1.121 118.722 119.914 -0.119 0.000 3.629 79 V HA 0.080 4.212 4.120 0.021 0.000 0.194 79 V C 0.596 176.648 176.094 -0.071 0.000 1.343 79 V CA 0.698 62.946 62.300 -0.088 0.000 1.292 79 V CB 0.144 31.817 31.823 -0.251 0.000 1.287 79 V HN 0.383 nan 8.190 nan 0.000 0.554 80 E N 2.039 122.133 120.200 -0.178 0.000 2.343 80 E HA 0.385 4.748 4.350 0.021 0.000 0.269 80 E C -0.990 175.546 176.600 -0.107 0.000 1.047 80 E CA -0.539 55.779 56.400 -0.137 0.000 0.874 80 E CB 0.950 30.523 29.700 -0.211 0.000 1.033 80 E HN 0.100 nan 8.360 nan 0.000 0.409 81 K N 3.141 123.525 120.400 -0.027 0.000 2.376 81 K HA 0.378 4.711 4.320 0.021 0.000 0.257 81 K C -0.494 176.117 176.600 0.017 0.000 0.939 81 K CA -0.872 55.419 56.287 0.006 0.000 0.809 81 K CB 1.498 34.018 32.500 0.032 0.000 1.121 81 K HN 0.518 nan 8.250 nan 0.000 0.425 82 I N 1.140 121.727 120.570 0.029 0.000 2.577 82 I HA 0.371 4.553 4.170 0.021 0.000 0.300 82 I C 0.284 176.411 176.117 0.016 0.000 0.990 82 I CA -0.462 60.850 61.300 0.021 0.000 1.283 82 I CB 1.088 39.102 38.000 0.024 0.000 1.411 82 I HN 0.398 nan 8.210 nan 0.000 0.515 83 S N 4.988 120.695 115.700 0.013 0.000 2.572 83 S HA 0.506 4.989 4.470 0.021 0.000 0.274 83 S C -0.469 174.129 174.600 -0.005 0.000 1.150 83 S CA -0.740 57.460 58.200 0.000 0.000 0.944 83 S CB 1.955 65.154 63.200 -0.002 0.000 1.071 83 S HN 0.351 nan 8.310 nan 0.000 0.479 84 M N 2.744 122.333 119.600 -0.018 0.000 2.233 84 M HA 0.380 4.872 4.480 0.021 0.000 0.350 84 M C -0.322 175.951 176.300 -0.045 0.000 1.176 84 M CA -0.399 54.888 55.300 -0.022 0.000 1.150 84 M CB -0.183 32.403 32.600 -0.023 0.000 1.530 84 M HN 0.561 nan 8.290 nan 0.000 0.459 85 L N 1.957 123.153 121.223 -0.044 0.000 2.349 85 L HA 0.157 4.510 4.340 0.021 0.000 0.275 85 L C 1.412 178.225 176.870 -0.096 0.000 1.115 85 L CA -0.046 54.747 54.840 -0.077 0.000 0.820 85 L CB 0.735 42.757 42.059 -0.062 0.000 1.135 85 L HN 0.793 nan 8.230 nan 0.000 0.445 86 E N 2.065 122.178 120.200 -0.145 0.000 2.099 86 E HA 0.009 4.371 4.350 0.021 0.000 0.191 86 E C -0.040 176.469 176.600 -0.153 0.000 0.962 86 E CA 0.502 56.822 56.400 -0.134 0.000 0.826 86 E CB 0.683 30.290 29.700 -0.155 0.000 0.788 86 E HN 0.397 nan 8.360 nan 0.000 0.461 87 K N 0.280 120.526 120.400 -0.257 0.000 2.543 87 K HA 0.404 4.736 4.320 0.021 0.000 0.255 87 K C -1.730 174.530 176.600 -0.567 0.000 0.934 87 K CA -0.329 55.730 56.287 -0.380 0.000 0.810 87 K CB 1.491 33.742 32.500 -0.415 0.000 1.315 87 K HN 0.005 nan 8.250 nan 0.000 0.433 88 I N 4.608 124.908 120.570 -0.450 0.000 2.359 88 I HA 0.334 4.516 4.170 0.021 0.000 0.294 88 I C -0.762 175.180 176.117 -0.293 0.000 0.987 88 I CA -0.771 60.357 61.300 -0.286 0.000 1.225 88 I CB 1.006 38.958 38.000 -0.081 0.000 1.366 88 I HN 0.583 nan 8.210 nan 0.000 0.466 89 Y N 5.937 126.369 120.300 0.221 0.000 2.686 89 Y HA 0.359 4.922 4.550 0.021 0.000 0.331 89 Y C -0.028 176.127 175.900 0.425 0.000 0.996 89 Y CA -1.046 57.216 58.100 0.270 0.000 1.293 89 Y CB 1.763 40.339 38.460 0.194 0.000 1.092 89 Y HN 0.339 nan 8.280 nan 0.000 0.524 90 V N 3.936 124.135 119.914 0.475 0.000 2.432 90 V HA 0.244 4.377 4.120 0.021 0.000 0.275 90 V C 0.314 176.639 176.094 0.386 0.000 1.043 90 V CA -0.407 62.113 62.300 0.368 0.000 0.925 90 V CB 0.572 32.518 31.823 0.206 0.000 0.985 90 V HN 0.732 nan 8.190 nan 0.000 0.466 91 H N 9.446 128.481 119.070 -0.059 0.000 3.195 91 H HA 0.050 4.619 4.556 0.021 0.000 0.302 91 H C -1.674 173.637 175.328 -0.028 0.000 0.950 91 H CA -0.124 55.644 56.048 -0.467 0.000 1.398 91 H CB 1.469 30.586 29.762 -1.074 0.000 1.377 91 H HN 0.640 nan 8.280 nan 0.000 0.572 92 P HA -0.157 nan 4.420 nan 0.000 0.213 92 P C 0.696 178.190 177.300 0.323 0.000 1.170 92 P CA 1.316 64.562 63.100 0.243 0.000 0.898 92 P CB 0.162 31.939 31.700 0.130 0.000 0.787 93 R N -0.951 119.798 120.500 0.416 0.000 2.526 93 R HA -0.002 4.350 4.340 0.021 0.000 0.223 93 R C 0.651 176.988 176.300 0.062 0.000 1.250 93 R CA -0.295 55.925 56.100 0.200 0.000 1.227 93 R CB -1.266 29.143 30.300 0.182 0.000 1.109 93 R HN 0.306 nan 8.270 nan 0.000 0.499 94 Y N 1.265 121.572 120.300 0.011 0.000 2.425 94 Y HA 0.052 4.615 4.550 0.020 0.000 0.331 94 Y C -0.273 175.629 175.900 0.003 0.000 1.157 94 Y CA -1.425 56.638 58.100 -0.063 0.000 1.372 94 Y CB 0.386 38.874 38.460 0.048 0.000 1.253 94 Y HN -0.082 nan 8.280 nan 0.000 0.536 95 N N 7.484 126.075 118.700 -0.183 0.000 2.776 95 N HA 0.123 4.876 4.740 0.021 0.000 0.245 95 N C -0.522 174.668 175.510 -0.534 0.000 1.121 95 N CA -0.767 52.029 53.050 -0.424 0.000 0.852 95 N CB -0.018 38.312 38.487 -0.262 0.000 1.142 95 N HN 0.707 nan 8.380 nan 0.000 0.514 96 W N 3.655 124.435 121.300 -0.866 0.000 3.310 96 W HA 0.183 4.855 4.660 0.020 0.000 0.395 96 W C 0.830 177.173 176.519 -0.295 0.000 1.059 96 W CA -0.489 56.522 57.345 -0.557 0.000 1.845 96 W CB -0.694 28.441 29.460 -0.543 0.000 0.908 96 W HN 0.591 nan 8.180 nan 0.000 0.798 97 E N 3.216 123.182 120.200 -0.389 0.000 2.360 97 E HA -0.391 3.971 4.350 0.021 0.000 0.251 97 E C 1.223 177.636 176.600 -0.312 0.000 1.042 97 E CA 3.328 59.548 56.400 -0.300 0.000 1.063 97 E CB -0.485 29.057 29.700 -0.264 0.000 0.970 97 E HN 0.468 nan 8.360 nan 0.000 0.513 98 N N -0.288 118.222 118.700 -0.318 0.000 2.177 98 N HA 0.032 4.784 4.740 0.021 0.000 0.218 98 N C 0.391 175.631 175.510 -0.451 0.000 1.182 98 N CA 0.381 53.178 53.050 -0.422 0.000 0.882 98 N CB 0.669 38.966 38.487 -0.318 0.000 1.052 98 N HN 0.322 nan 8.380 nan 0.000 0.519 99 L N 0.590 121.646 121.223 -0.279 0.000 3.730 99 L HA -0.204 4.148 4.340 0.021 0.000 0.410 99 L C -0.698 176.201 176.870 0.048 0.000 1.234 99 L CA 0.279 55.064 54.840 -0.092 0.000 0.911 99 L CB -1.946 39.967 42.059 -0.243 0.000 1.942 99 L HN 0.455 nan 8.230 nan 0.000 0.860 100 D N 1.192 121.592 120.400 -0.001 0.000 2.382 100 D HA 0.281 4.933 4.640 0.021 0.000 0.240 100 D C 0.728 177.066 176.300 0.063 0.000 1.146 100 D CA 0.590 54.610 54.000 0.033 0.000 0.897 100 D CB 0.476 41.254 40.800 -0.038 0.000 1.197 100 D HN 0.301 nan 8.370 nan 0.000 0.432 101 R N 1.087 121.576 120.500 -0.019 0.000 3.264 101 R HA -0.196 4.156 4.340 0.021 0.000 0.251 101 R C -0.780 175.449 176.300 -0.118 0.000 0.971 101 R CA 0.488 56.481 56.100 -0.178 0.000 0.658 101 R CB -1.571 28.414 30.300 -0.526 0.000 1.095 101 R HN 0.469 nan 8.270 nan 0.000 0.443 102 D N 1.446 121.845 120.400 -0.001 0.000 2.383 102 D HA 0.361 5.014 4.640 0.021 0.000 0.245 102 D C 0.019 176.252 176.300 -0.111 0.000 1.263 102 D CA 0.320 54.281 54.000 -0.064 0.000 0.936 102 D CB 0.206 41.097 40.800 0.152 0.000 1.053 102 D HN 0.389 nan 8.370 nan 0.000 0.507 103 I N 1.331 121.755 120.570 -0.244 0.000 2.947 103 I HA 0.620 4.802 4.170 0.021 0.000 0.301 103 I C -2.009 174.074 176.117 -0.057 0.000 1.453 103 I CA -0.519 60.721 61.300 -0.099 0.000 0.984 103 I CB 1.824 39.791 38.000 -0.055 0.000 1.333 103 I HN 0.370 nan 8.210 nan 0.000 0.475 104 A N 5.843 128.785 122.820 0.203 0.000 2.605 104 A HA 0.755 5.087 4.320 0.021 0.000 0.294 104 A C -2.308 175.542 177.584 0.444 0.000 1.062 104 A CA -0.490 51.784 52.037 0.394 0.000 0.682 104 A CB 1.631 20.740 19.000 0.180 0.000 1.278 104 A HN 0.594 nan 8.150 nan 0.000 0.410 105 L N 1.241 122.747 121.223 0.472 0.000 2.329 105 L HA 0.625 4.977 4.340 0.021 0.000 0.279 105 L C -0.971 176.109 176.870 0.351 0.000 1.014 105 L CA -0.576 54.485 54.840 0.369 0.000 0.814 105 L CB 1.704 43.903 42.059 0.233 0.000 1.257 105 L HN 0.621 nan 8.230 nan 0.000 0.424 106 L N 4.075 125.501 121.223 0.339 0.000 2.325 106 L HA 0.464 4.816 4.340 0.021 0.000 0.281 106 L C -0.243 176.644 176.870 0.028 0.000 1.004 106 L CA -0.719 54.209 54.840 0.146 0.000 0.823 106 L CB 1.690 43.804 42.059 0.093 0.000 1.236 106 L HN 0.433 nan 8.230 nan 0.000 0.415 107 K N 5.276 125.504 120.400 -0.287 0.000 2.266 107 K HA 0.405 4.737 4.320 0.021 0.000 0.274 107 K C -0.522 175.817 176.600 -0.435 0.000 1.090 107 K CA -0.518 55.322 56.287 -0.746 0.000 0.925 107 K CB 0.650 32.611 32.500 -0.897 0.000 1.225 107 K HN 0.558 nan 8.250 nan 0.000 0.458 108 L N 4.441 125.447 121.223 -0.361 0.000 2.462 108 L HA 0.055 4.408 4.340 0.021 0.000 0.272 108 L C 1.801 178.549 176.870 -0.204 0.000 1.166 108 L CA -0.054 54.662 54.840 -0.207 0.000 0.880 108 L CB 0.302 42.278 42.059 -0.139 0.000 1.142 108 L HN 0.489 nan 8.230 nan 0.000 0.473 109 K N 2.334 122.651 120.400 -0.137 0.000 2.015 109 K HA -0.137 4.196 4.320 0.021 0.000 0.216 109 K C 0.204 176.746 176.600 -0.097 0.000 1.052 109 K CA 1.725 57.948 56.287 -0.107 0.000 0.937 109 K CB 0.046 32.506 32.500 -0.068 0.000 0.719 109 K HN 0.517 nan 8.250 nan 0.000 0.446 110 K N 1.069 121.421 120.400 -0.080 0.000 2.292 110 K HA 0.268 4.601 4.320 0.021 0.000 0.257 110 K C -2.566 173.987 176.600 -0.078 0.000 0.940 110 K CA -2.149 54.096 56.287 -0.069 0.000 0.811 110 K CB 1.834 34.306 32.500 -0.047 0.000 1.120 110 K HN 0.021 nan 8.250 nan 0.000 0.428 111 P HA -0.134 nan 4.420 nan 0.000 0.266 111 P C -0.385 176.861 177.300 -0.089 0.000 1.180 111 P CA -0.118 62.923 63.100 -0.098 0.000 0.765 111 P CB 0.684 32.319 31.700 -0.108 0.000 0.806 112 V N 4.196 124.065 119.914 -0.076 0.000 2.481 112 V HA 0.411 4.543 4.120 0.021 0.000 0.286 112 V C -2.339 173.680 176.094 -0.126 0.000 1.042 112 V CA -2.450 59.827 62.300 -0.038 0.000 0.928 112 V CB 1.036 32.895 31.823 0.060 0.000 0.986 112 V HN 0.463 nan 8.190 nan 0.000 0.462 113 P HA 0.346 nan 4.420 nan 0.000 0.281 113 P C -0.930 176.435 177.300 0.108 0.000 1.252 113 P CA -0.184 62.859 63.100 -0.095 0.000 0.778 113 P CB 0.266 31.949 31.700 -0.029 0.000 0.895 114 F N 1.185 121.167 119.950 0.053 0.000 2.399 114 F HA 0.529 5.069 4.527 0.021 0.000 0.313 114 F C 1.543 177.371 175.800 0.045 0.000 1.202 114 F CA -0.168 57.879 58.000 0.079 0.000 1.192 114 F CB 0.027 39.106 39.000 0.131 0.000 1.256 114 F HN 0.446 nan 8.300 nan 0.000 0.558 115 S N -1.234 114.601 115.700 0.225 0.000 2.655 115 S HA 0.214 4.696 4.470 0.021 0.000 0.273 115 S C -0.224 174.295 174.600 -0.135 0.000 1.177 115 S CA -0.738 57.486 58.200 0.041 0.000 0.918 115 S CB 0.807 64.041 63.200 0.057 0.000 1.217 115 S HN 0.294 nan 8.310 nan 0.000 0.492 116 D N 0.079 120.270 120.400 -0.348 0.000 2.269 116 D HA 0.122 4.774 4.640 0.021 0.000 0.208 116 D C 0.593 176.429 176.300 -0.773 0.000 0.963 116 D CA 1.342 54.956 54.000 -0.644 0.000 0.864 116 D CB -0.281 39.975 40.800 -0.907 0.000 0.936 116 D HN 0.556 nan 8.370 nan 0.000 0.505 117 Y N -0.539 119.718 120.300 -0.072 0.000 2.481 117 Y HA 0.404 4.967 4.550 0.022 0.000 0.247 117 Y C 0.413 176.273 175.900 -0.067 0.000 1.151 117 Y CA -0.297 57.749 58.100 -0.090 0.000 1.238 117 Y CB 0.725 39.142 38.460 -0.073 0.000 1.179 117 Y HN -0.207 nan 8.280 nan 0.000 0.524 118 I N 0.301 120.906 120.570 0.059 0.000 2.529 118 I HA 0.304 4.486 4.170 0.021 0.000 0.284 118 I C -1.386 174.769 176.117 0.064 0.000 1.088 118 I CA -0.555 60.799 61.300 0.090 0.000 1.062 118 I CB 1.665 39.771 38.000 0.177 0.000 1.218 118 I HN -0.011 nan 8.210 nan 0.000 0.442 119 H N 7.378 126.343 119.070 -0.175 0.000 3.026 119 H HA 0.443 5.012 4.556 0.020 0.000 0.352 119 H C -2.882 172.356 175.328 -0.149 0.000 1.090 119 H CA -1.232 54.598 56.048 -0.362 0.000 1.268 119 H CB 3.009 32.611 29.762 -0.267 0.000 1.816 119 H HN 0.189 nan 8.280 nan 0.000 0.518 120 P HA 0.053 nan 4.420 nan 0.000 0.270 120 P C -0.532 176.788 177.300 0.034 0.000 1.223 120 P CA -0.186 62.823 63.100 -0.151 0.000 0.785 120 P CB 1.533 33.091 31.700 -0.236 0.000 0.923 121 V N 1.813 121.739 119.914 0.021 0.000 2.850 121 V HA 0.314 4.446 4.120 0.021 0.000 0.315 121 V C -0.366 175.595 176.094 -0.221 0.000 1.064 121 V CA -0.629 61.491 62.300 -0.299 0.000 0.979 121 V CB 1.539 32.884 31.823 -0.797 0.000 1.039 121 V HN 0.679 nan 8.190 nan 0.000 0.452 122 C N 5.626 124.754 119.300 -0.286 0.000 2.452 122 C HA 0.482 4.954 4.460 0.021 0.000 0.379 122 C C 0.227 175.236 174.990 0.032 0.000 1.275 122 C CA -0.876 58.044 59.018 -0.163 0.000 2.056 122 C CB -0.201 27.289 27.740 -0.416 0.000 2.506 122 C HN 0.732 nan 8.230 nan 0.000 0.560 123 L N 6.433 127.722 121.223 0.110 0.000 2.290 123 L HA 0.303 4.656 4.340 0.021 0.000 0.284 123 L C -1.396 175.606 176.870 0.221 0.000 1.078 123 L CA -1.101 53.832 54.840 0.154 0.000 0.815 123 L CB 0.737 42.865 42.059 0.116 0.000 1.162 123 L HN 0.523 nan 8.230 nan 0.000 0.435 124 P HA 0.032 nan 4.420 nan 0.000 0.272 124 P C -1.497 175.693 177.300 -0.183 0.000 1.248 124 P CA -0.203 62.818 63.100 -0.131 0.000 0.799 124 P CB 0.613 32.189 31.700 -0.208 0.000 0.997 125 D N -2.289 117.850 120.400 -0.435 0.000 2.601 125 D HA 0.186 4.838 4.640 0.021 0.000 0.230 125 D C 0.897 176.747 176.300 -0.751 0.000 1.106 125 D CA -1.049 52.713 54.000 -0.397 0.000 0.873 125 D CB 1.193 41.878 40.800 -0.192 0.000 1.515 125 D HN 0.283 nan 8.370 nan 0.000 0.468 126 K N 0.246 120.260 120.400 -0.644 0.000 2.127 126 K HA -0.371 3.961 4.320 0.021 0.000 0.212 126 K C 1.687 178.066 176.600 -0.368 0.000 1.050 126 K CA 2.161 58.152 56.287 -0.493 0.000 0.929 126 K CB 0.043 32.588 32.500 0.076 0.000 0.715 126 K HN 0.577 nan 8.250 nan 0.000 0.457 127 Q N 0.131 119.769 119.800 -0.269 0.000 2.050 127 Q HA -0.065 4.288 4.340 0.021 0.000 0.202 127 Q C -0.058 175.777 176.000 -0.275 0.000 0.980 127 Q CA 1.372 57.048 55.803 -0.212 0.000 0.840 127 Q CB 0.042 28.690 28.738 -0.149 0.000 0.898 127 Q HN 0.138 nan 8.270 nan 0.000 0.424 128 T N 1.099 115.420 114.554 -0.387 0.000 2.853 128 T HA 0.182 4.544 4.350 0.021 0.000 0.298 128 T C 0.550 175.005 174.700 -0.409 0.000 0.978 128 T CA 0.687 62.518 62.100 -0.449 0.000 1.152 128 T CB 0.351 68.753 68.868 -0.775 0.000 0.914 128 T HN 0.473 nan 8.240 nan 0.000 0.539 129 L N 1.643 122.767 121.223 -0.165 0.000 2.346 129 L HA -0.130 4.222 4.340 0.021 0.000 0.468 129 L C 0.681 177.403 176.870 -0.247 0.000 0.714 129 L CA 0.239 55.044 54.840 -0.058 0.000 3.079 129 L CB -1.045 40.987 42.059 -0.045 0.000 0.758 129 L HN 0.449 nan 8.230 nan 0.000 0.731 130 L N 3.219 124.234 121.223 -0.347 0.000 2.391 130 L HA 0.287 4.639 4.340 0.021 0.000 0.249 130 L C 0.599 177.175 176.870 -0.490 0.000 1.308 130 L CA 0.662 55.242 54.840 -0.434 0.000 1.209 130 L CB -0.456 41.333 42.059 -0.450 0.000 1.401 130 L HN 0.087 nan 8.230 nan 0.000 0.416 131 R N 2.657 122.784 120.500 -0.621 0.000 2.725 131 R HA 0.729 5.082 4.340 0.021 0.000 0.277 131 R C -0.497 175.558 176.300 -0.408 0.000 0.987 131 R CA -0.729 55.018 56.100 -0.588 0.000 0.901 131 R CB 0.789 30.605 30.300 -0.807 0.000 1.207 131 R HN 0.229 nan 8.270 nan 0.000 0.463 132 A N 1.089 123.759 122.820 -0.249 0.000 2.583 132 A HA 0.333 4.665 4.320 0.021 0.000 0.249 132 A C 1.399 178.975 177.584 -0.013 0.000 1.035 132 A CA 1.456 53.412 52.037 -0.136 0.000 0.777 132 A CB -0.891 18.038 19.000 -0.118 0.000 0.942 132 A HN 1.240 nan 8.150 nan 0.000 0.516 133 G N 1.774 110.587 108.800 0.020 0.000 2.493 133 G HA2 -0.214 3.758 3.960 0.021 0.000 0.206 133 G HA3 -0.214 3.758 3.960 0.021 0.000 0.206 133 G C 0.133 175.131 174.900 0.164 0.000 1.109 133 G CA 0.031 45.188 45.100 0.095 0.000 0.689 133 G HN 0.833 nan 8.290 nan 0.000 0.516 134 Y N 3.279 123.533 120.300 -0.076 0.000 2.805 134 Y HA 0.393 4.955 4.550 0.020 0.000 0.331 134 Y C 1.386 177.260 175.900 -0.042 0.000 1.241 134 Y CA 0.239 58.300 58.100 -0.066 0.000 1.546 134 Y CB 0.314 38.720 38.460 -0.089 0.000 1.248 134 Y HN 0.259 nan 8.280 nan 0.000 0.559 135 K N 2.109 122.555 120.400 0.077 0.000 2.118 135 K HA 0.647 4.979 4.320 0.021 0.000 0.264 135 K C 0.494 177.118 176.600 0.040 0.000 1.000 135 K CA -0.392 55.931 56.287 0.059 0.000 0.929 135 K CB 1.106 33.626 32.500 0.033 0.000 1.021 135 K HN 0.829 nan 8.250 nan 0.000 0.463 136 G N 0.705 109.498 108.800 -0.011 0.000 2.818 136 G HA2 0.550 4.523 3.960 0.021 0.000 0.286 136 G HA3 0.550 4.523 3.960 0.021 0.000 0.286 136 G C -1.452 173.133 174.900 -0.525 0.000 1.364 136 G CA -0.617 44.224 45.100 -0.431 0.000 0.938 136 G HN 0.496 nan 8.290 nan 0.000 0.490 137 R N -1.022 119.073 120.500 -0.674 0.000 2.807 137 R HA 0.739 5.091 4.340 0.021 0.000 0.276 137 R C -1.614 174.449 176.300 -0.396 0.000 0.979 137 R CA -0.471 55.424 56.100 -0.341 0.000 0.928 137 R CB 2.364 32.649 30.300 -0.025 0.000 1.191 137 R HN 0.385 nan 8.270 nan 0.000 0.471 138 V N 1.324 121.117 119.914 -0.201 0.000 3.007 138 V HA 0.583 4.715 4.120 0.021 0.000 0.311 138 V C -0.804 175.212 176.094 -0.130 0.000 1.120 138 V CA -0.704 61.549 62.300 -0.078 0.000 0.980 138 V CB 2.349 34.224 31.823 0.086 0.000 1.033 138 V HN 1.031 nan 8.190 nan 0.000 0.429 139 T N -0.427 114.055 114.554 -0.121 0.000 2.923 139 T HA 0.933 5.295 4.350 0.021 0.000 0.311 139 T C -0.378 174.128 174.700 -0.323 0.000 1.183 139 T CA -0.185 61.763 62.100 -0.254 0.000 1.020 139 T CB 2.004 70.701 68.868 -0.284 0.000 1.165 139 T HN 1.655 nan 8.240 nan 0.000 0.482 140 G N 0.107 108.617 108.800 -0.483 0.000 2.356 140 G HA2 0.434 4.406 3.960 0.021 0.000 0.294 140 G HA3 0.434 4.406 3.960 0.021 0.000 0.294 140 G C -1.221 173.339 174.900 -0.567 0.000 1.423 140 G CA -0.862 43.898 45.100 -0.568 0.000 0.806 140 G HN 0.671 nan 8.290 nan 0.000 0.527 141 W N 1.239 122.526 121.300 -0.022 0.000 3.194 141 W HA 0.390 5.060 4.660 0.018 0.000 0.408 141 W C 1.063 177.563 176.519 -0.032 0.000 1.072 141 W CA -0.270 57.055 57.345 -0.033 0.000 1.953 141 W CB 0.525 29.973 29.460 -0.020 0.000 1.091 141 W HN 0.781 nan 8.180 nan 0.000 0.699 142 G N 1.497 110.350 108.800 0.087 0.000 2.653 142 G HA2 -0.008 3.964 3.960 0.021 0.000 0.265 142 G HA3 -0.008 3.964 3.960 0.021 0.000 0.265 142 G C 0.327 175.232 174.900 0.009 0.000 1.237 142 G CA -0.520 44.610 45.100 0.050 0.000 0.946 142 G HN -0.072 nan 8.290 nan 0.000 0.522 143 N N -0.380 118.306 118.700 -0.023 0.000 2.356 143 N HA -0.026 4.726 4.740 0.021 0.000 0.252 143 N C 1.456 176.945 175.510 -0.035 0.000 1.241 143 N CA -0.070 52.945 53.050 -0.059 0.000 0.861 143 N CB 1.110 39.539 38.487 -0.097 0.000 1.075 143 N HN 0.339 nan 8.380 nan 0.000 0.461 144 L N 0.797 121.998 121.223 -0.036 0.000 2.395 144 L HA -0.002 4.351 4.340 0.021 0.000 0.218 144 L C 0.905 177.774 176.870 -0.002 0.000 1.130 144 L CA 0.661 55.494 54.840 -0.012 0.000 0.826 144 L CB -0.179 41.878 42.059 -0.005 0.000 0.941 144 L HN 0.575 nan 8.230 nan 0.000 0.451 145 R N -1.594 118.897 120.500 -0.016 0.000 2.663 145 R HA 0.170 4.522 4.340 0.021 0.000 0.267 145 R C 0.402 176.701 176.300 -0.003 0.000 1.038 145 R CA -0.640 55.462 56.100 0.003 0.000 0.886 145 R CB 0.968 31.277 30.300 0.016 0.000 1.249 145 R HN -0.115 nan 8.270 nan 0.000 0.463 146 E N 1.207 121.420 120.200 0.022 0.000 2.058 146 E HA -0.151 4.211 4.350 0.021 0.000 0.194 146 E C 0.215 176.847 176.600 0.054 0.000 0.997 146 E CA 1.799 58.219 56.400 0.034 0.000 0.801 146 E CB 0.116 29.845 29.700 0.048 0.000 0.746 146 E HN 0.565 nan 8.360 nan 0.000 0.450 147 T N -0.921 113.678 114.554 0.074 0.000 2.788 147 T HA 0.169 4.531 4.350 0.021 0.000 0.280 147 T C -1.196 173.617 174.700 0.188 0.000 0.984 147 T CA -0.653 61.529 62.100 0.138 0.000 0.972 147 T CB 0.611 69.552 68.868 0.122 0.000 1.039 147 T HN 0.240 nan 8.240 nan 0.000 0.530 148 W N 1.138 122.451 121.300 0.023 0.000 2.864 148 W HA 0.400 5.066 4.660 0.010 0.000 0.343 148 W C -0.480 176.050 176.519 0.019 0.000 1.109 148 W CA -1.107 56.251 57.345 0.021 0.000 1.192 148 W CB 1.131 30.602 29.460 0.020 0.000 1.426 148 W HN 0.711 nan 8.180 nan 0.000 0.529 149 E N 2.406 122.648 120.200 0.069 0.000 0.804 149 E HA -0.216 4.147 4.350 0.021 0.000 0.289 149 E C 0.700 177.288 176.600 -0.021 0.000 0.679 149 E CA 1.066 57.473 56.400 0.012 0.000 1.015 149 E CB -0.995 28.729 29.700 0.041 0.000 0.772 149 E HN 0.425 nan 8.360 nan 0.000 0.308 150 I N -1.070 119.447 120.570 -0.089 0.000 4.541 150 I HA 0.098 4.281 4.170 0.021 0.000 0.337 150 I C -0.005 176.065 176.117 -0.078 0.000 1.338 150 I CA -0.636 60.612 61.300 -0.086 0.000 1.244 150 I CB 0.252 38.163 38.000 -0.148 0.000 1.417 150 I HN 0.086 nan 8.210 nan 0.000 0.501 151 Q N 4.149 123.907 119.800 -0.071 0.000 2.296 151 Q HA 0.521 4.873 4.340 0.021 0.000 0.257 151 Q C -2.446 173.558 176.000 0.007 0.000 0.942 151 Q CA -2.140 53.643 55.803 -0.033 0.000 0.939 151 Q CB 0.834 29.551 28.738 -0.036 0.000 1.198 151 Q HN 0.138 nan 8.270 nan 0.000 0.429 152 P HA -0.115 nan 4.420 nan 0.000 0.271 152 P C 0.185 177.520 177.300 0.058 0.000 1.238 152 P CA 0.031 63.157 63.100 0.044 0.000 0.794 152 P CB 0.818 32.547 31.700 0.048 0.000 0.959 153 S N -0.871 114.854 115.700 0.041 0.000 2.502 153 S HA 0.194 4.676 4.470 0.021 0.000 0.215 153 S C 0.586 175.198 174.600 0.018 0.000 1.009 153 S CA -0.017 58.199 58.200 0.026 0.000 0.908 153 S CB -0.029 63.180 63.200 0.015 0.000 0.801 153 S HN 0.290 nan 8.310 nan 0.000 0.505 154 V N 1.753 121.679 119.914 0.020 0.000 3.049 154 V HA 0.452 4.585 4.120 0.021 0.000 0.309 154 V C -0.666 175.430 176.094 0.004 0.000 1.148 154 V CA -1.214 61.050 62.300 -0.060 0.000 0.990 154 V CB 1.869 33.507 31.823 -0.310 0.000 1.039 154 V HN 0.424 nan 8.190 nan 0.000 0.430 155 L N 3.971 125.208 121.223 0.024 0.000 2.720 155 L HA 0.015 4.367 4.340 0.021 0.000 0.289 155 L C 0.382 177.059 176.870 -0.323 0.000 1.232 155 L CA 1.162 55.770 54.840 -0.387 0.000 0.915 155 L CB -0.066 41.780 42.059 -0.356 0.000 1.184 155 L HN 0.674 nan 8.230 nan 0.000 0.491 156 Q N 3.552 123.126 119.800 -0.376 0.000 2.185 156 Q HA 0.671 5.024 4.340 0.021 0.000 0.225 156 Q C -0.946 174.807 176.000 -0.413 0.000 0.983 156 Q CA -0.454 55.166 55.803 -0.304 0.000 0.950 156 Q CB 2.021 30.623 28.738 -0.226 0.000 1.176 156 Q HN 0.601 nan 8.270 nan 0.000 0.510 157 V N -0.227 119.349 119.914 -0.564 0.000 2.852 157 V HA 0.600 4.733 4.120 0.021 0.000 0.300 157 V C -1.842 173.569 176.094 -1.139 0.000 1.205 157 V CA -0.593 61.281 62.300 -0.710 0.000 0.940 157 V CB 2.124 33.549 31.823 -0.665 0.000 1.047 157 V HN 0.485 nan 8.190 nan 0.000 0.429 158 V N 6.408 125.889 119.914 -0.722 0.000 2.841 158 V HA 0.691 4.824 4.120 0.021 0.000 0.310 158 V C -1.006 174.939 176.094 -0.249 0.000 1.090 158 V CA -0.625 61.300 62.300 -0.625 0.000 0.930 158 V CB 2.516 34.210 31.823 -0.215 0.000 1.014 158 V HN 0.978 nan 8.190 nan 0.000 0.425 159 N N 6.422 125.130 118.700 0.014 0.000 2.426 159 N HA 0.573 5.325 4.740 0.021 0.000 0.257 159 N C -1.061 174.544 175.510 0.158 0.000 1.002 159 N CA -0.114 53.015 53.050 0.132 0.000 0.942 159 N CB 1.530 40.193 38.487 0.293 0.000 1.112 159 N HN 0.577 nan 8.380 nan 0.000 0.499 160 L N 3.108 124.369 121.223 0.063 0.000 2.354 160 L HA 0.659 5.011 4.340 0.021 0.000 0.269 160 L C -2.315 174.544 176.870 -0.019 0.000 1.005 160 L CA -1.943 52.884 54.840 -0.022 0.000 0.819 160 L CB 2.612 44.718 42.059 0.077 0.000 1.311 160 L HN 0.228 nan 8.230 nan 0.000 0.423 161 P HA 0.390 nan 4.420 nan 0.000 0.287 161 P C -0.832 176.405 177.300 -0.106 0.000 1.270 161 P CA -0.530 62.503 63.100 -0.110 0.000 0.844 161 P CB 1.834 33.425 31.700 -0.182 0.000 1.068 162 I N 1.385 121.916 120.570 -0.064 0.000 2.519 162 I HA 0.197 4.379 4.170 0.021 0.000 0.287 162 I C 0.468 176.463 176.117 -0.203 0.000 1.047 162 I CA -0.689 60.519 61.300 -0.154 0.000 1.381 162 I CB 1.137 39.003 38.000 -0.223 0.000 1.417 162 I HN 0.020 nan 8.210 nan 0.000 0.540 163 V N 5.164 124.909 119.914 -0.281 0.000 2.547 163 V HA 0.176 4.308 4.120 0.021 0.000 0.299 163 V C -0.182 175.750 176.094 -0.271 0.000 1.040 163 V CA -0.867 61.216 62.300 -0.361 0.000 0.913 163 V CB 1.680 33.069 31.823 -0.722 0.000 0.992 163 V HN 0.675 nan 8.190 nan 0.000 0.449 164 E N 2.485 122.559 120.200 -0.210 0.000 2.481 164 E HA -0.011 4.351 4.350 0.021 0.000 0.263 164 E C 1.087 177.616 176.600 -0.118 0.000 0.992 164 E CA 0.200 56.517 56.400 -0.138 0.000 0.938 164 E CB 0.266 29.910 29.700 -0.093 0.000 0.933 164 E HN 0.550 nan 8.360 nan 0.000 0.453 165 R N 3.891 124.349 120.500 -0.070 0.000 2.094 165 R HA -0.161 4.192 4.340 0.021 0.000 0.239 165 R C -0.863 175.442 176.300 0.008 0.000 1.137 165 R CA 1.790 57.878 56.100 -0.020 0.000 0.943 165 R CB -1.082 29.221 30.300 0.005 0.000 0.850 165 R HN 0.461 nan 8.270 nan 0.000 0.433 166 P HA -0.179 nan 4.420 nan 0.000 0.214 166 P C 1.402 178.729 177.300 0.045 0.000 1.163 166 P CA 1.590 64.707 63.100 0.028 0.000 0.889 166 P CB -0.050 31.659 31.700 0.016 0.000 0.790 167 V N -0.395 119.528 119.914 0.015 0.000 2.252 167 V HA -0.342 3.791 4.120 0.021 0.000 0.249 167 V C 2.588 178.741 176.094 0.099 0.000 1.056 167 V CA 2.295 64.623 62.300 0.047 0.000 1.022 167 V CB -1.783 30.016 31.823 -0.040 0.000 0.641 167 V HN 0.218 nan 8.190 nan 0.000 0.445 168 c N -0.334 118.266 118.600 -0.001 0.000 2.391 168 c HA -0.253 4.329 4.570 0.021 0.000 0.276 168 c C 2.819 177.067 174.090 0.263 0.000 1.217 168 c CA 1.759 58.127 56.329 0.065 0.000 1.766 168 c CB -1.055 41.412 42.510 -0.071 0.000 2.046 168 c HN 0.621 nan 8.230 nan 0.000 0.475 169 K N 0.893 121.409 120.400 0.193 0.000 2.002 169 K HA -0.116 4.217 4.320 0.021 0.000 0.209 169 K C 2.228 178.943 176.600 0.191 0.000 1.048 169 K CA 1.549 57.958 56.287 0.203 0.000 0.930 169 K CB -0.356 32.222 32.500 0.131 0.000 0.714 169 K HN 0.394 nan 8.250 nan 0.000 0.438 170 A N 1.210 124.124 122.820 0.157 0.000 1.883 170 A HA -0.222 4.111 4.320 0.021 0.000 0.217 170 A C 2.088 179.773 177.584 0.169 0.000 1.186 170 A CA 2.484 54.604 52.037 0.139 0.000 0.624 170 A CB -1.109 17.962 19.000 0.119 0.000 0.822 170 A HN 0.607 nan 8.150 nan 0.000 0.444 171 S N -1.880 113.961 115.700 0.236 0.000 2.428 171 S HA -0.105 4.377 4.470 0.021 0.000 0.240 171 S C 0.901 175.625 174.600 0.207 0.000 1.036 171 S CA 1.780 60.125 58.200 0.241 0.000 1.009 171 S CB -0.799 62.629 63.200 0.379 0.000 0.803 171 S HN 0.840 nan 8.310 nan 0.000 0.486 172 T N -0.756 113.932 114.554 0.223 0.000 2.843 172 T HA 0.499 4.862 4.350 0.021 0.000 0.302 172 T C 0.331 175.092 174.700 0.102 0.000 1.232 172 T CA -0.972 61.226 62.100 0.163 0.000 1.009 172 T CB 1.473 70.463 68.868 0.203 0.000 1.254 172 T HN 0.161 nan 8.240 nan 0.000 0.504 173 R N 1.102 121.632 120.500 0.050 0.000 2.161 173 R HA 0.286 4.639 4.340 0.021 0.000 0.213 173 R C 0.911 177.199 176.300 -0.021 0.000 1.055 173 R CA 0.253 56.362 56.100 0.014 0.000 0.996 173 R CB -0.281 30.017 30.300 -0.004 0.000 0.901 173 R HN 0.545 nan 8.270 nan 0.000 0.456 174 I N 2.119 122.654 120.570 -0.057 0.000 3.003 174 I HA -0.122 4.061 4.170 0.021 0.000 0.294 174 I C 0.914 176.976 176.117 -0.092 0.000 1.237 174 I CA 0.311 61.517 61.300 -0.158 0.000 1.417 174 I CB 0.215 38.006 38.000 -0.349 0.000 1.340 174 I HN 0.038 nan 8.210 nan 0.000 0.594 175 R N 7.122 127.549 120.500 -0.122 0.000 2.235 175 R HA 0.355 4.707 4.340 0.021 0.000 0.338 175 R C -0.249 176.042 176.300 -0.016 0.000 1.087 175 R CA -0.486 55.584 56.100 -0.050 0.000 0.948 175 R CB 0.184 30.447 30.300 -0.063 0.000 1.099 175 R HN 0.588 nan 8.270 nan 0.000 0.483 176 I N 0.914 121.540 120.570 0.092 0.000 2.764 176 I HA 0.476 4.659 4.170 0.021 0.000 0.294 176 I C 0.131 176.339 176.117 0.152 0.000 1.045 176 I CA -0.553 60.869 61.300 0.203 0.000 1.340 176 I CB 1.685 39.922 38.000 0.396 0.000 1.436 176 I HN 0.567 nan 8.210 nan 0.000 0.567 177 T N -0.399 114.257 114.554 0.170 0.000 2.742 177 T HA 0.351 4.714 4.350 0.021 0.000 0.282 177 T C 0.057 174.830 174.700 0.121 0.000 1.025 177 T CA -0.552 61.613 62.100 0.108 0.000 1.020 177 T CB 1.484 70.387 68.868 0.058 0.000 1.317 177 T HN 0.623 nan 8.240 nan 0.000 0.538 178 D N 0.770 121.208 120.400 0.063 0.000 2.332 178 D HA 0.201 4.853 4.640 0.021 0.000 0.244 178 D C 0.576 176.884 176.300 0.014 0.000 1.136 178 D CA 0.190 54.212 54.000 0.037 0.000 0.884 178 D CB -0.157 40.630 40.800 -0.021 0.000 0.906 178 D HN 0.370 nan 8.370 nan 0.000 0.520 179 N N 0.145 118.892 118.700 0.077 0.000 2.200 179 N HA 0.161 4.913 4.740 0.021 0.000 0.224 179 N C -0.192 175.442 175.510 0.206 0.000 1.179 179 N CA 0.086 53.190 53.050 0.091 0.000 0.877 179 N CB 0.574 39.074 38.487 0.022 0.000 1.072 179 N HN 0.317 nan 8.380 nan 0.000 0.519 180 M N -0.814 118.940 119.600 0.257 0.000 2.465 180 M HA 0.565 5.057 4.480 0.021 0.000 0.284 180 M C -1.599 174.867 176.300 0.277 0.000 1.212 180 M CA -1.129 54.319 55.300 0.246 0.000 0.910 180 M CB 2.374 35.147 32.600 0.287 0.000 1.725 180 M HN -0.139 nan 8.290 nan 0.000 0.477 181 F N 0.739 120.722 119.950 0.055 0.000 2.588 181 F HA 0.935 5.474 4.527 0.021 0.000 0.314 181 F C -1.044 174.589 175.800 -0.278 0.000 1.069 181 F CA -1.260 56.676 58.000 -0.107 0.000 0.931 181 F CB 1.095 39.989 39.000 -0.177 0.000 1.260 181 F HN 1.071 nan 8.300 nan 0.000 0.465 182 c N 2.182 120.649 118.600 -0.222 0.000 2.529 182 c HA 1.019 5.602 4.570 0.021 0.000 0.329 182 c C -0.551 173.398 174.090 -0.235 0.000 1.194 182 c CA -0.054 55.959 56.329 -0.526 0.000 1.779 182 c CB 0.601 42.441 42.510 -1.117 0.000 2.322 182 c HN 1.568 nan 8.230 nan 0.000 0.500 183 A N 2.284 125.012 122.820 -0.152 0.000 2.459 183 A HA 0.791 5.123 4.320 0.021 0.000 0.296 183 A C -1.295 176.299 177.584 0.017 0.000 1.039 183 A CA -0.317 51.655 52.037 -0.108 0.000 0.698 183 A CB 0.618 19.555 19.000 -0.106 0.000 1.261 183 A HN 0.810 nan 8.150 nan 0.000 0.405 184 F N 1.700 121.837 119.950 0.313 0.000 2.421 184 F HA 0.431 4.971 4.527 0.022 0.000 0.337 184 F C 1.415 177.419 175.800 0.341 0.000 1.105 184 F CA -0.608 57.547 58.000 0.258 0.000 1.049 184 F CB 2.092 41.185 39.000 0.155 0.000 1.139 184 F HN 0.639 nan 8.300 nan 0.000 0.479 185 K N 1.590 122.280 120.400 0.484 0.000 2.410 185 K HA 0.189 4.521 4.320 0.021 0.000 0.200 185 K C -0.054 176.691 176.600 0.242 0.000 1.023 185 K CA -0.318 56.196 56.287 0.378 0.000 1.149 185 K CB -0.117 32.575 32.500 0.320 0.000 0.859 185 K HN 0.594 nan 8.250 nan 0.000 0.514 186 K N 1.541 121.725 120.400 -0.360 0.000 2.476 186 K HA -0.250 4.083 4.320 0.021 0.000 0.397 186 K C -0.213 175.787 176.600 -1.000 0.000 1.525 186 K CA 1.238 57.218 56.287 -0.511 0.000 1.189 186 K CB -0.086 32.195 32.500 -0.364 0.000 1.243 186 K HN 0.315 nan 8.250 nan 0.000 0.851 187 R N -0.670 119.432 120.500 -0.664 0.000 2.905 187 R HA 0.782 5.134 4.340 0.021 0.000 0.260 187 R C -0.479 175.794 176.300 -0.045 0.000 1.086 187 R CA -0.736 55.090 56.100 -0.457 0.000 0.978 187 R CB 2.338 32.545 30.300 -0.155 0.000 1.215 187 R HN 0.850 nan 8.270 nan 0.000 0.480 188 G N 0.771 109.699 108.800 0.212 0.000 2.307 188 G HA2 0.299 4.271 3.960 0.021 0.000 0.348 188 G HA3 0.299 4.271 3.960 0.021 0.000 0.348 188 G C -2.058 173.040 174.900 0.330 0.000 1.603 188 G CA -0.516 44.766 45.100 0.303 0.000 0.961 188 G HN 0.683 nan 8.290 nan 0.000 0.686 189 D N -0.799 119.722 120.400 0.202 0.000 2.808 189 D HA 0.706 5.358 4.640 0.021 0.000 0.294 189 D C -0.138 176.227 176.300 0.108 0.000 1.278 189 D CA 0.551 54.654 54.000 0.171 0.000 0.756 189 D CB 1.050 41.936 40.800 0.144 0.000 1.271 189 D HN 1.387 nan 8.370 nan 0.000 0.425 190 A N 0.305 123.181 122.820 0.093 0.000 2.304 190 A HA 0.691 5.023 4.320 0.021 0.000 0.301 190 A C -0.037 177.558 177.584 0.018 0.000 1.132 190 A CA -0.391 51.676 52.037 0.050 0.000 0.819 190 A CB 0.844 19.881 19.000 0.060 0.000 1.094 190 A HN 0.658 nan 8.150 nan 0.000 0.492 191 c N 0.338 118.948 118.600 0.017 0.000 3.082 191 c HA 0.649 5.231 4.570 0.021 0.000 0.384 191 c C 0.109 174.214 174.090 0.025 0.000 1.832 191 c CA -0.409 55.930 56.329 0.018 0.000 1.605 191 c CB 0.887 43.404 42.510 0.011 0.000 2.303 191 c HN 0.970 nan 8.230 nan 0.000 0.473 192 E N 0.266 120.481 120.200 0.025 0.000 2.498 192 E HA 0.389 4.751 4.350 0.021 0.000 0.252 192 E C 0.742 177.362 176.600 0.034 0.000 1.025 192 E CA 1.836 58.259 56.400 0.037 0.000 0.938 192 E CB -0.047 29.665 29.700 0.020 0.000 0.947 192 E HN 1.114 nan 8.360 nan 0.000 0.478 193 G N 3.534 112.373 108.800 0.064 0.000 2.168 193 G HA2 -0.189 3.784 3.960 0.021 0.000 0.197 193 G HA3 -0.189 3.784 3.960 0.021 0.000 0.197 193 G C 0.419 175.371 174.900 0.087 0.000 0.997 193 G CA 0.023 45.167 45.100 0.073 0.000 0.658 193 G HN 0.549 nan 8.290 nan 0.000 0.513 194 D N 0.381 120.824 120.400 0.071 0.000 2.417 194 D HA 0.412 5.065 4.640 0.021 0.000 0.207 194 D C 1.764 178.113 176.300 0.081 0.000 1.075 194 D CA 0.739 54.774 54.000 0.059 0.000 0.851 194 D CB 0.365 41.186 40.800 0.035 0.000 0.976 194 D HN 0.818 nan 8.370 nan 0.000 0.505 195 A N 0.230 123.109 122.820 0.098 0.000 2.613 195 A HA 0.313 4.645 4.320 0.021 0.000 0.230 195 A C 1.705 179.334 177.584 0.075 0.000 1.051 195 A CA 1.230 53.330 52.037 0.106 0.000 0.754 195 A CB -0.162 18.888 19.000 0.084 0.000 0.979 195 A HN 0.422 nan 8.150 nan 0.000 0.510 196 G N 1.177 110.025 108.800 0.081 0.000 2.284 196 G HA2 -0.049 3.924 3.960 0.021 0.000 0.261 196 G HA3 -0.049 3.924 3.960 0.021 0.000 0.261 196 G C 1.165 176.139 174.900 0.124 0.000 0.997 196 G CA 0.829 45.983 45.100 0.090 0.000 0.621 196 G HN 2.243 nan 8.290 nan 0.000 0.534 197 G N 1.375 110.248 108.800 0.122 0.000 2.491 197 G HA2 0.478 4.450 3.960 0.021 0.000 0.238 197 G HA3 0.478 4.450 3.960 0.021 0.000 0.238 197 G C -1.704 173.293 174.900 0.161 0.000 1.277 197 G CA 0.202 45.371 45.100 0.115 0.000 0.851 197 G HN 0.441 nan 8.290 nan 0.000 0.573 198 P HA 0.314 nan 4.420 nan 0.000 0.287 198 P C -1.340 176.052 177.300 0.152 0.000 1.270 198 P CA -0.700 62.488 63.100 0.145 0.000 0.844 198 P CB 1.636 33.382 31.700 0.076 0.000 1.068 199 F N 4.125 124.088 119.950 0.021 0.000 2.308 199 F HA 0.347 4.886 4.527 0.020 0.000 0.370 199 F C -0.319 175.486 175.800 0.010 0.000 1.100 199 F CA -0.635 57.333 58.000 -0.054 0.000 1.108 199 F CB 0.543 39.399 39.000 -0.240 0.000 1.293 199 F HN 0.129 nan 8.300 nan 0.000 0.478 200 V N 4.463 124.219 119.914 -0.263 0.000 2.850 200 V HA 0.723 4.855 4.120 0.021 0.000 0.315 200 V C -0.635 175.429 176.094 -0.050 0.000 1.064 200 V CA -0.833 61.431 62.300 -0.060 0.000 0.979 200 V CB 2.027 33.892 31.823 0.070 0.000 1.039 200 V HN 0.783 nan 8.190 nan 0.000 0.452 201 M N 2.748 122.393 119.600 0.074 0.000 2.433 201 M HA 0.501 4.993 4.480 0.021 0.000 0.290 201 M C -0.989 175.185 176.300 -0.210 0.000 1.173 201 M CA -0.525 54.741 55.300 -0.056 0.000 0.905 201 M CB 2.692 35.272 32.600 -0.034 0.000 1.692 201 M HN 0.773 nan 8.290 nan 0.000 0.462 202 K N 1.622 121.646 120.400 -0.627 0.000 2.268 202 K HA 0.359 4.692 4.320 0.021 0.000 0.276 202 K C 0.385 176.757 176.600 -0.381 0.000 1.080 202 K CA -0.120 55.640 56.287 -0.878 0.000 0.910 202 K CB 1.363 32.901 32.500 -1.603 0.000 1.163 202 K HN 0.781 nan 8.250 nan 0.000 0.465 203 S N 4.080 119.703 115.700 -0.128 0.000 2.172 203 S HA -0.214 4.269 4.470 0.021 0.000 0.183 203 S C 0.901 175.445 174.600 -0.092 0.000 1.393 203 S CA 1.532 59.714 58.200 -0.031 0.000 2.441 203 S CB -0.475 62.823 63.200 0.163 0.000 0.372 203 S HN 1.029 nan 8.310 nan 0.000 0.349 204 N N 0.665 119.375 118.700 0.015 0.000 2.300 204 N HA -0.394 4.358 4.740 0.021 0.000 0.235 204 N C 0.259 175.768 175.510 -0.002 0.000 1.305 204 N CA 1.223 54.285 53.050 0.020 0.000 0.781 204 N CB -1.579 36.940 38.487 0.054 0.000 1.217 204 N HN 0.701 nan 8.380 nan 0.000 0.603 205 N N -1.099 117.582 118.700 -0.032 0.000 2.778 205 N HA -0.192 4.560 4.740 0.021 0.000 0.249 205 N C -0.859 174.599 175.510 -0.087 0.000 1.069 205 N CA 1.524 54.534 53.050 -0.066 0.000 0.831 205 N CB -0.571 37.901 38.487 -0.025 0.000 1.142 205 N HN 0.607 nan 8.380 nan 0.000 0.573 206 R N -0.993 119.439 120.500 -0.114 0.000 2.536 206 R HA 0.409 4.761 4.340 0.021 0.000 0.279 206 R C -0.525 175.567 176.300 -0.346 0.000 1.001 206 R CA -0.556 55.438 56.100 -0.177 0.000 1.027 206 R CB 0.611 30.731 30.300 -0.300 0.000 1.096 206 R HN 0.108 nan 8.270 nan 0.000 0.502 207 W N 1.767 122.879 121.300 -0.314 0.000 2.316 207 W HA 0.270 4.942 4.660 0.021 0.000 0.311 207 W C -0.514 175.641 176.519 -0.606 0.000 1.217 207 W CA 0.130 57.271 57.345 -0.340 0.000 1.199 207 W CB 0.485 29.800 29.460 -0.243 0.000 1.202 207 W HN 0.403 nan 8.180 nan 0.000 0.528 208 Y N 1.073 121.338 120.300 -0.058 0.000 2.468 208 Y HA 0.244 4.806 4.550 0.020 0.000 0.342 208 Y C 0.178 176.007 175.900 -0.118 0.000 1.021 208 Y CA -1.385 56.645 58.100 -0.116 0.000 1.079 208 Y CB 1.773 40.174 38.460 -0.098 0.000 1.226 208 Y HN 0.298 nan 8.280 nan 0.000 0.460 209 Q N 3.210 123.031 119.800 0.035 0.000 2.456 209 Q HA 0.212 4.564 4.340 0.021 0.000 0.234 209 Q C 0.005 176.088 176.000 0.139 0.000 1.061 209 Q CA -0.506 55.313 55.803 0.027 0.000 0.896 209 Q CB 0.564 29.277 28.738 -0.042 0.000 1.233 209 Q HN 0.769 nan 8.270 nan 0.000 0.506 210 M N 1.457 121.179 119.600 0.204 0.000 2.236 210 M HA 0.186 4.678 4.480 0.021 0.000 0.266 210 M C 0.915 177.412 176.300 0.329 0.000 1.070 210 M CA 0.842 56.265 55.300 0.204 0.000 1.137 210 M CB -0.636 32.045 32.600 0.134 0.000 1.378 210 M HN 0.536 nan 8.290 nan 0.000 0.426 211 G N -0.320 108.727 108.800 0.413 0.000 2.798 211 G HA2 0.749 4.721 3.960 0.021 0.000 0.286 211 G HA3 0.749 4.721 3.960 0.021 0.000 0.286 211 G C -1.339 173.697 174.900 0.227 0.000 1.389 211 G CA -0.650 44.608 45.100 0.265 0.000 0.894 211 G HN 0.162 nan 8.290 nan 0.000 0.488 212 I N 0.487 121.172 120.570 0.191 0.000 2.499 212 I HA 0.218 4.400 4.170 0.021 0.000 0.288 212 I C -0.095 176.158 176.117 0.227 0.000 1.048 212 I CA -0.972 60.456 61.300 0.213 0.000 1.062 212 I CB 2.387 40.483 38.000 0.161 0.000 1.238 212 I HN 0.107 nan 8.210 nan 0.000 0.426 213 V N 5.474 125.549 119.914 0.269 0.000 2.484 213 V HA -0.098 4.034 4.120 0.021 0.000 0.276 213 V C 1.033 177.146 176.094 0.032 0.000 0.976 213 V CA 0.990 63.338 62.300 0.080 0.000 1.141 213 V CB 0.376 32.267 31.823 0.114 0.000 0.975 213 V HN 0.980 nan 8.190 nan 0.000 0.466 214 S N 6.331 121.977 115.700 -0.090 0.000 2.612 214 S HA 0.321 4.803 4.470 0.021 0.000 0.193 214 S C 0.233 174.917 174.600 0.139 0.000 0.898 214 S CA 0.070 58.343 58.200 0.122 0.000 0.872 214 S CB 0.427 63.731 63.200 0.174 0.000 0.843 214 S HN 0.840 nan 8.310 nan 0.000 0.611 215 W N 0.015 121.244 121.300 -0.118 0.000 3.039 215 W HA 0.682 5.354 4.660 0.020 0.000 0.354 215 W C -0.437 176.052 176.519 -0.050 0.000 1.206 215 W CA -0.579 56.689 57.345 -0.128 0.000 1.134 215 W CB 0.460 29.811 29.460 -0.183 0.000 1.493 215 W HN 0.659 nan 8.180 nan 0.000 0.591 216 G N 0.328 109.362 108.800 0.390 0.000 2.387 216 G HA2 0.382 4.355 3.960 0.021 0.000 0.294 216 G HA3 0.382 4.355 3.960 0.021 0.000 0.294 216 G C -2.056 173.026 174.900 0.302 0.000 1.509 216 G CA -0.904 44.355 45.100 0.264 0.000 0.806 216 G HN 0.513 nan 8.290 nan 0.000 0.546 220 c N 0.477 119.107 118.600 0.049 0.000 3.177 220 c HA 0.705 5.288 4.570 0.021 0.000 0.264 220 c C -0.008 174.112 174.090 0.049 0.000 2.151 220 c CA -0.505 55.852 56.329 0.047 0.000 1.254 220 c CB -1.014 41.520 42.510 0.040 0.000 2.264 220 c HN 0.589 nan 8.230 nan 0.000 0.571 221 R N 0.773 121.286 120.500 0.022 0.000 3.170 221 R HA 0.108 4.460 4.340 0.021 0.000 0.257 221 R C -1.208 175.070 176.300 -0.037 0.000 1.139 221 R CA -0.593 55.507 56.100 0.001 0.000 1.158 221 R CB 1.103 31.404 30.300 0.002 0.000 1.269 221 R HN 0.320 nan 8.270 nan 0.000 0.459 222 K N 0.350 120.736 120.400 -0.024 0.000 2.524 222 K HA 0.116 4.448 4.320 0.021 0.000 0.279 222 K C 1.152 177.698 176.600 -0.090 0.000 0.993 222 K CA 1.720 57.984 56.287 -0.038 0.000 1.030 222 K CB 0.331 32.827 32.500 -0.008 0.000 0.891 222 K HN 0.864 nan 8.250 nan 0.000 0.488 223 G N 1.758 110.463 108.800 -0.159 0.000 2.184 223 G HA2 -0.255 3.717 3.960 0.021 0.000 0.264 223 G HA3 -0.255 3.717 3.960 0.021 0.000 0.264 223 G C -0.309 174.354 174.900 -0.396 0.000 0.975 223 G CA 0.113 45.086 45.100 -0.211 0.000 0.642 223 G HN 0.408 nan 8.290 nan 0.000 0.536 224 K N -0.186 119.930 120.400 -0.473 0.000 2.426 224 K HA 0.622 4.955 4.320 0.021 0.000 0.254 224 K C -0.925 175.365 176.600 -0.518 0.000 0.936 224 K CA -0.650 55.402 56.287 -0.391 0.000 0.801 224 K CB 1.590 34.026 32.500 -0.107 0.000 1.139 224 K HN 0.182 nan 8.250 nan 0.000 0.424 225 Y N -0.653 119.670 120.300 0.037 0.000 2.528 225 Y HA 0.524 5.086 4.550 0.021 0.000 0.335 225 Y C 1.236 177.026 175.900 -0.183 0.000 1.093 225 Y CA -0.861 57.184 58.100 -0.092 0.000 1.134 225 Y CB 1.251 39.580 38.460 -0.218 0.000 1.253 225 Y HN 0.676 nan 8.280 nan 0.000 0.478 226 G N 0.367 109.120 108.800 -0.078 0.000 2.562 226 G HA2 0.475 4.447 3.960 0.021 0.000 0.275 226 G HA3 0.475 4.447 3.960 0.021 0.000 0.275 226 G C -1.712 172.766 174.900 -0.704 0.000 1.196 226 G CA -0.309 44.623 45.100 -0.280 0.000 0.908 226 G HN 0.345 nan 8.290 nan 0.000 0.524 227 F N -0.194 119.173 119.950 -0.971 0.000 2.536 227 F HA 0.471 5.010 4.527 0.020 0.000 0.322 227 F C -0.856 174.334 175.800 -1.016 0.000 1.144 227 F CA -0.580 56.782 58.000 -1.064 0.000 0.924 227 F CB 2.035 39.895 39.000 -1.899 0.000 1.181 227 F HN 0.288 nan 8.300 nan 0.000 0.438 228 Y N -0.031 119.854 120.300 -0.691 0.000 2.509 228 Y HA 0.518 5.080 4.550 0.020 0.000 0.341 228 Y C 0.408 176.031 175.900 -0.462 0.000 1.038 228 Y CA -1.701 56.037 58.100 -0.605 0.000 1.089 228 Y CB 1.208 39.141 38.460 -0.879 0.000 1.241 228 Y HN 0.370 nan 8.280 nan 0.000 0.468 229 T N 2.225 116.765 114.554 -0.024 0.000 2.834 229 T HA -0.036 4.327 4.350 0.021 0.000 0.298 229 T C -0.169 174.615 174.700 0.139 0.000 0.966 229 T CA -0.160 61.988 62.100 0.079 0.000 1.141 229 T CB -0.247 68.688 68.868 0.112 0.000 0.905 229 T HN 0.463 nan 8.240 nan 0.000 0.535 230 H N 4.253 123.410 119.070 0.145 0.000 3.145 230 H HA 0.094 4.663 4.556 0.021 0.000 0.263 230 H C 0.961 176.426 175.328 0.229 0.000 1.057 230 H CA -0.292 55.926 56.048 0.283 0.000 1.477 230 H CB 0.210 30.117 29.762 0.242 0.000 1.529 230 H HN 0.390 nan 8.280 nan 0.000 0.508 231 V N 6.561 126.694 119.914 0.365 0.000 2.307 231 V HA -0.271 3.861 4.120 0.021 0.000 0.245 231 V C 2.249 178.598 176.094 0.425 0.000 1.045 231 V CA 1.652 64.156 62.300 0.339 0.000 1.024 231 V CB -0.864 31.119 31.823 0.266 0.000 0.651 231 V HN 0.622 nan 8.190 nan 0.000 0.449 232 F N 1.576 121.730 119.950 0.341 0.000 2.154 232 F HA -0.179 4.360 4.527 0.020 0.000 0.301 232 F C 2.520 178.443 175.800 0.204 0.000 1.087 232 F CA 1.567 59.725 58.000 0.264 0.000 1.274 232 F CB -0.404 38.754 39.000 0.263 0.000 1.009 232 F HN 0.028 nan 8.300 nan 0.000 0.485 233 R N -0.174 120.352 120.500 0.044 0.000 2.092 233 R HA -0.086 4.267 4.340 0.021 0.000 0.231 233 R C 1.835 178.080 176.300 -0.092 0.000 1.119 233 R CA 0.928 56.865 56.100 -0.272 0.000 0.970 233 R CB -1.030 29.076 30.300 -0.324 0.000 0.864 233 R HN 0.293 nan 8.270 nan 0.000 0.440 234 L N 1.089 122.364 121.223 0.086 0.000 2.612 234 L HA 0.065 4.418 4.340 0.021 0.000 0.230 234 L C 1.977 178.994 176.870 0.245 0.000 1.140 234 L CA 0.628 55.585 54.840 0.195 0.000 0.896 234 L CB -0.549 41.661 42.059 0.252 0.000 1.065 234 L HN -0.056 nan 8.230 nan 0.000 0.447 235 K N 0.711 121.195 120.400 0.139 0.000 2.034 235 K HA -0.215 4.117 4.320 0.021 0.000 0.214 235 K C 2.148 178.807 176.600 0.098 0.000 1.051 235 K CA 1.711 58.080 56.287 0.137 0.000 0.931 235 K CB -0.044 32.537 32.500 0.134 0.000 0.715 235 K HN 0.203 nan 8.250 nan 0.000 0.446 236 R N -0.914 119.620 120.500 0.058 0.000 2.168 236 R HA -0.249 4.104 4.340 0.021 0.000 0.242 236 R C 2.304 178.658 176.300 0.090 0.000 1.123 236 R CA 2.188 58.319 56.100 0.052 0.000 0.928 236 R CB -1.263 29.061 30.300 0.040 0.000 0.873 236 R HN 0.495 nan 8.270 nan 0.000 0.434 237 W N 1.861 123.144 121.300 -0.028 0.000 2.317 237 W HA -0.204 4.469 4.660 0.020 0.000 0.318 237 W C 2.032 178.504 176.519 -0.078 0.000 1.227 237 W CA 1.681 58.992 57.345 -0.057 0.000 1.269 237 W CB -0.558 28.894 29.460 -0.014 0.000 1.155 237 W HN 0.020 nan 8.180 nan 0.000 0.484 238 I N 0.419 120.963 120.570 -0.043 0.000 2.145 238 I HA -0.447 3.735 4.170 0.021 0.000 0.244 238 I C 2.588 178.454 176.117 -0.418 0.000 1.075 238 I CA 2.224 63.313 61.300 -0.353 0.000 1.332 238 I CB -1.097 36.867 38.000 -0.060 0.000 1.033 238 I HN 0.191 nan 8.210 nan 0.000 0.410 239 Q N 1.559 121.230 119.800 -0.214 0.000 2.014 239 Q HA -0.291 4.061 4.340 0.021 0.000 0.207 239 Q C 2.221 178.082 176.000 -0.232 0.000 0.993 239 Q CA 2.277 57.973 55.803 -0.178 0.000 0.850 239 Q CB -0.182 28.510 28.738 -0.076 0.000 0.916 239 Q HN 0.301 nan 8.270 nan 0.000 0.417 240 K N -0.578 119.683 120.400 -0.231 0.000 1.988 240 K HA -0.235 4.097 4.320 0.021 0.000 0.221 240 K C 1.938 178.341 176.600 -0.329 0.000 1.053 240 K CA 2.308 58.457 56.287 -0.230 0.000 0.959 240 K CB -0.464 31.914 32.500 -0.204 0.000 0.728 240 K HN 0.203 nan 8.250 nan 0.000 0.447 241 V N 1.337 120.909 119.914 -0.570 0.000 2.215 241 V HA -0.328 3.805 4.120 0.021 0.000 0.249 241 V C 2.432 178.240 176.094 -0.477 0.000 1.054 241 V CA 2.230 64.146 62.300 -0.640 0.000 1.012 241 V CB -0.570 30.670 31.823 -0.972 0.000 0.639 241 V HN 0.330 nan 8.190 nan 0.000 0.448 242 I N 0.593 120.776 120.570 -0.645 0.000 2.113 242 I HA -0.308 3.874 4.170 0.021 0.000 0.242 242 I C 2.229 178.350 176.117 0.006 0.000 1.057 242 I CA 2.053 63.032 61.300 -0.534 0.000 1.314 242 I CB -0.771 36.828 38.000 -0.668 0.000 1.022 242 I HN 0.374 nan 8.210 nan 0.000 0.408 243 D N -0.483 119.887 120.400 -0.050 0.000 2.221 243 D HA -0.229 4.424 4.640 0.021 0.000 0.204 243 D C 1.946 178.298 176.300 0.087 0.000 0.982 243 D CA 1.109 55.138 54.000 0.047 0.000 0.857 243 D CB -0.171 40.615 40.800 -0.023 0.000 0.934 243 D HN 0.534 nan 8.370 nan 0.000 0.475 244 Q N -0.622 119.212 119.800 0.057 0.000 2.172 244 Q HA 0.019 4.371 4.340 0.021 0.000 0.217 244 Q C -0.293 175.822 176.000 0.191 0.000 0.832 244 Q CA -0.294 55.540 55.803 0.052 0.000 1.010 244 Q CB 0.158 28.873 28.738 -0.038 0.000 1.133 244 Q HN -0.100 nan 8.270 nan 0.000 0.489 245 F N 0.236 120.181 119.950 -0.008 0.000 3.082 245 F HA -0.270 4.270 4.527 0.021 0.000 0.272 245 F C 0.949 176.710 175.800 -0.064 0.000 0.936 245 F CA 1.593 59.681 58.000 0.147 0.000 0.920 245 F CB -1.757 37.355 39.000 0.186 0.000 0.901 245 F HN 0.440 nan 8.300 nan 0.000 0.695 246 G N 0.000 108.627 108.800 -0.289 0.000 5.446 246 G HA2 0.000 3.972 3.960 0.021 0.000 0.244 246 G HA3 0.000 3.972 3.960 0.021 0.000 0.244 246 G CA 0.000 44.671 45.100 -0.714 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925