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 1nrn_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVI 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 0.000 176.156 176.117 0.065 0.000 1.063 16 I CA 0.000 61.340 61.300 0.067 0.000 1.566 16 I CB 0.000 38.026 38.000 0.043 0.000 1.214 17 V N 5.010 124.970 119.914 0.076 0.000 2.407 17 V HA 0.422 4.542 4.120 -0.000 0.000 0.278 17 V C 0.785 176.924 176.094 0.075 0.000 1.037 17 V CA -0.184 62.158 62.300 0.070 0.000 0.900 17 V CB 1.119 32.986 31.823 0.072 0.000 0.983 17 V HN 0.905 nan 8.190 nan 0.000 0.459 18 E N 2.666 122.903 120.200 0.060 0.000 2.340 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.240 18 E C 0.284 176.921 176.600 0.062 0.000 1.154 18 E CA 0.896 57.330 56.400 0.057 0.000 0.717 18 E CB -1.115 28.624 29.700 0.064 0.000 1.250 18 E HN 1.025 nan 8.360 nan 0.000 0.386 19 G N -1.200 107.631 108.800 0.051 0.000 2.971 19 G HA2 0.745 4.705 3.960 -0.000 0.000 0.235 19 G HA3 0.745 4.705 3.960 -0.000 0.000 0.235 19 G C -0.570 174.348 174.900 0.029 0.000 1.351 19 G CA 0.143 45.269 45.100 0.044 0.000 1.039 19 G HN 0.253 nan 8.290 nan 0.000 0.563 20 S N -1.267 114.445 115.700 0.019 0.000 2.627 20 S HA 0.483 4.953 4.470 -0.000 0.000 0.283 20 S C -1.663 172.939 174.600 0.003 0.000 1.127 20 S CA -0.651 57.557 58.200 0.014 0.000 0.863 20 S CB 1.434 64.644 63.200 0.017 0.000 1.121 20 S HN 0.445 nan 8.310 nan 0.000 0.479 21 D N 2.403 122.809 120.400 0.010 0.000 2.425 21 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 21 D C 0.345 176.666 176.300 0.035 0.000 1.147 21 D CA 0.149 54.157 54.000 0.013 0.000 0.879 21 D CB 0.742 41.559 40.800 0.028 0.000 1.179 21 D HN 0.633 nan 8.370 nan 0.000 0.456 22 A N 2.974 125.823 122.820 0.047 0.000 2.406 22 A HA 0.174 4.494 4.320 -0.000 0.000 0.243 22 A C 0.614 178.268 177.584 0.117 0.000 1.082 22 A CA -0.410 51.659 52.037 0.053 0.000 0.786 22 A CB 0.278 19.296 19.000 0.029 0.000 1.029 22 A HN 0.507 nan 8.150 nan 0.000 0.495 23 E N 0.792 120.987 120.200 -0.009 0.000 2.318 23 E HA 0.274 4.624 4.350 -0.000 0.000 0.265 23 E C -0.334 176.153 176.600 -0.188 0.000 1.069 23 E CA -0.722 55.641 56.400 -0.061 0.000 0.893 23 E CB 0.682 30.339 29.700 -0.072 0.000 1.076 23 E HN 0.438 nan 8.360 nan 0.000 0.414 24 I N 1.182 121.610 120.570 -0.237 0.000 2.618 24 I HA 0.007 4.177 4.170 -0.000 0.000 0.284 24 I C 1.447 177.426 176.117 -0.231 0.000 1.146 24 I CA 0.856 61.984 61.300 -0.288 0.000 1.425 24 I CB -0.472 37.444 38.000 -0.139 0.000 1.383 24 I HN 0.901 nan 8.210 nan 0.000 0.562 25 G N 5.416 114.081 108.800 -0.226 0.000 2.179 25 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 25 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 25 G C 0.929 175.607 174.900 -0.371 0.000 1.010 25 G CA 0.644 45.532 45.100 -0.353 0.000 0.736 25 G HN 0.648 nan 8.290 nan 0.000 0.513 26 M N -0.508 118.889 119.600 -0.338 0.000 2.288 26 M HA 0.197 4.677 4.480 -0.000 0.000 0.266 26 M C 1.442 177.367 176.300 -0.625 0.000 1.072 26 M CA 1.701 56.775 55.300 -0.377 0.000 1.132 26 M CB 0.337 32.777 32.600 -0.267 0.000 1.386 26 M HN 0.225 nan 8.290 nan 0.000 0.432 27 S N 0.184 115.467 115.700 -0.695 0.000 2.128 27 S HA 0.316 4.786 4.470 -0.000 0.000 0.157 27 S C -2.127 171.809 174.600 -1.106 0.000 1.650 27 S CA -1.262 56.274 58.200 -1.107 0.000 1.269 27 S CB 0.495 63.333 63.200 -0.604 0.000 1.227 27 S HN 0.146 nan 8.310 nan 0.000 0.405 28 P HA 0.042 nan 4.420 nan 0.000 0.239 28 P C 0.492 177.629 177.300 -0.273 0.000 1.184 28 P CA 0.433 63.221 63.100 -0.520 0.000 0.760 28 P CB -0.292 31.201 31.700 -0.346 0.000 0.884 29 W N -1.618 119.707 121.300 0.041 0.000 3.107 29 W HA 0.403 5.063 4.660 -0.000 0.000 0.293 29 W C 0.567 177.144 176.519 0.096 0.000 1.239 29 W CA -0.482 56.910 57.345 0.079 0.000 1.653 29 W CB -1.346 28.148 29.460 0.056 0.000 1.068 29 W HN -0.197 nan 8.180 nan 0.000 0.615 30 Q N 2.344 122.179 119.800 0.059 0.000 2.286 30 Q HA 0.285 4.625 4.340 -0.000 0.000 0.290 30 Q C -0.770 175.374 176.000 0.240 0.000 1.049 30 Q CA 0.479 56.368 55.803 0.142 0.000 0.923 30 Q CB 0.812 29.519 28.738 -0.052 0.000 1.183 30 Q HN 0.114 nan 8.270 nan 0.000 0.383 31 V N 5.607 125.702 119.914 0.301 0.000 2.789 31 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 31 V C -0.543 175.774 176.094 0.373 0.000 1.073 31 V CA -0.899 61.584 62.300 0.306 0.000 0.921 31 V CB 1.914 33.883 31.823 0.242 0.000 1.009 31 V HN 0.976 nan 8.190 nan 0.000 0.426 32 M N 5.122 124.900 119.600 0.297 0.000 2.205 32 M HA 0.571 5.051 4.480 -0.000 0.000 0.344 32 M C -1.554 174.853 176.300 0.178 0.000 1.085 32 M CA -0.437 54.997 55.300 0.223 0.000 1.001 32 M CB 1.090 33.635 32.600 -0.091 0.000 1.626 32 M HN 0.538 nan 8.290 nan 0.000 0.442 33 L N 5.859 127.197 121.223 0.192 0.000 2.283 33 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 33 L C -1.215 175.765 176.870 0.185 0.000 1.073 33 L CA -0.208 54.730 54.840 0.164 0.000 0.822 33 L CB 0.368 42.507 42.059 0.134 0.000 1.186 33 L HN 0.700 nan 8.230 nan 0.000 0.436 34 F N 4.070 124.022 119.950 0.004 0.000 2.444 34 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 34 F C 0.568 176.360 175.800 -0.013 0.000 1.121 34 F CA -0.737 57.252 58.000 -0.019 0.000 0.997 34 F CB 1.241 40.217 39.000 -0.041 0.000 1.130 34 F HN 0.388 nan 8.300 nan 0.000 0.454 35 R N 2.027 122.129 120.500 -0.663 0.000 2.828 35 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 35 R C -0.422 175.555 176.300 -0.538 0.000 1.244 35 R CA -0.122 55.681 56.100 -0.495 0.000 1.143 35 R CB 0.452 30.482 30.300 -0.449 0.000 1.128 35 R HN 0.618 nan 8.270 nan 0.000 0.587 36 S N 0.875 116.508 115.700 -0.112 0.000 2.499 36 S HA 0.314 4.784 4.470 -0.000 0.000 0.275 36 S C -2.059 172.486 174.600 -0.091 0.000 1.257 36 S CA -1.442 56.704 58.200 -0.090 0.000 1.050 36 S CB 0.196 63.367 63.200 -0.048 0.000 0.937 36 S HN 0.436 nan 8.310 nan 0.000 0.490 37 P HA 0.128 nan 4.420 nan 0.000 0.267 37 P C -0.630 176.562 177.300 -0.180 0.000 1.205 37 P CA -0.189 62.852 63.100 -0.099 0.000 0.765 37 P CB 0.214 31.866 31.700 -0.080 0.000 0.828 38 Q N 1.651 121.355 119.800 -0.159 0.000 2.310 38 Q HA 0.127 4.467 4.340 -0.000 0.000 0.315 38 Q C 0.045 175.751 176.000 -0.490 0.000 1.081 38 Q CA 0.986 56.586 55.803 -0.338 0.000 0.981 38 Q CB 0.373 29.176 28.738 0.109 0.000 1.184 38 Q HN 0.454 nan 8.270 nan 0.000 0.389 39 E N 1.083 120.627 120.200 -1.094 0.000 2.500 39 E HA 0.096 4.446 4.350 -0.000 0.000 0.288 39 E C -1.798 174.482 176.600 -0.533 0.000 1.147 39 E CA -0.522 55.549 56.400 -0.548 0.000 0.916 39 E CB 0.994 30.541 29.700 -0.255 0.000 1.181 39 E HN 0.514 nan 8.360 nan 0.000 0.433 40 L N 4.124 125.286 121.223 -0.103 0.000 2.477 40 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 40 L C 0.326 177.201 176.870 0.008 0.000 1.157 40 L CA 0.365 55.235 54.840 0.050 0.000 0.889 40 L CB 0.246 42.363 42.059 0.097 0.000 1.158 40 L HN 0.675 nan 8.230 nan 0.000 0.473 41 L N 4.538 125.779 121.223 0.031 0.000 2.187 41 L HA 0.209 4.549 4.340 -0.000 0.000 0.197 41 L C 0.247 177.178 176.870 0.103 0.000 1.090 41 L CA 0.742 55.606 54.840 0.040 0.000 0.781 41 L CB 0.422 42.497 42.059 0.027 0.000 0.956 41 L HN 0.677 nan 8.230 nan 0.000 0.463 42 c N -2.754 115.929 118.600 0.138 0.000 3.293 42 c HA 0.647 5.217 4.570 -0.000 0.000 0.362 42 c C 0.193 174.419 174.090 0.225 0.000 1.539 42 c CA -0.868 55.564 56.329 0.172 0.000 1.201 42 c CB 0.812 43.407 42.510 0.142 0.000 1.770 42 c HN 0.448 nan 8.230 nan 0.000 0.440 43 G N -0.194 108.745 108.800 0.232 0.000 2.511 43 G HA2 0.861 4.821 3.960 -0.000 0.000 0.316 43 G HA3 0.861 4.821 3.960 -0.000 0.000 0.316 43 G C -0.698 174.334 174.900 0.220 0.000 1.210 43 G CA 0.451 45.715 45.100 0.273 0.000 0.969 43 G HN 1.570 nan 8.290 nan 0.000 0.492 44 A N -0.797 122.166 122.820 0.238 0.000 2.493 44 A HA 0.887 5.206 4.320 -0.000 0.000 0.300 44 A C -0.473 177.259 177.584 0.246 0.000 1.152 44 A CA 0.156 52.324 52.037 0.218 0.000 0.643 44 A CB 1.068 20.191 19.000 0.204 0.000 1.316 44 A HN 2.149 nan 8.150 nan 0.000 0.469 45 S N -0.831 115.016 115.700 0.245 0.000 2.541 45 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 45 S C -1.419 173.339 174.600 0.263 0.000 1.133 45 S CA -0.522 57.846 58.200 0.280 0.000 0.876 45 S CB 1.343 64.696 63.200 0.254 0.000 1.105 45 S HN 1.768 nan 8.310 nan 0.000 0.470 46 L N 3.367 124.768 121.223 0.297 0.000 2.260 46 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 46 L C 0.541 177.556 176.870 0.242 0.000 1.057 46 L CA -0.349 54.656 54.840 0.275 0.000 0.811 46 L CB 0.448 42.683 42.059 0.293 0.000 1.184 46 L HN 0.864 nan 8.230 nan 0.000 0.429 47 I N 1.016 121.718 120.570 0.219 0.000 4.181 47 I HA 0.395 4.565 4.170 -0.000 0.000 0.331 47 I C 0.436 176.638 176.117 0.142 0.000 1.312 47 I CA 0.246 61.635 61.300 0.149 0.000 1.146 47 I CB 0.153 38.228 38.000 0.126 0.000 1.074 47 I HN 0.585 nan 8.210 nan 0.000 0.402 48 S N 0.554 116.386 115.700 0.220 0.000 2.757 48 S HA 0.230 4.700 4.470 -0.000 0.000 0.285 48 S C -0.447 174.347 174.600 0.322 0.000 1.196 48 S CA -0.080 58.264 58.200 0.239 0.000 0.856 48 S CB 0.943 64.281 63.200 0.230 0.000 1.212 48 S HN 0.356 nan 8.310 nan 0.000 0.516 49 D N -0.135 120.463 120.400 0.330 0.000 2.460 49 D HA 0.199 4.839 4.640 -0.000 0.000 0.229 49 D C 0.679 177.059 176.300 0.134 0.000 1.170 49 D CA -0.377 53.763 54.000 0.233 0.000 0.827 49 D CB -0.131 40.731 40.800 0.103 0.000 0.973 49 D HN 0.657 nan 8.370 nan 0.000 0.496 50 R N -1.562 119.068 120.500 0.216 0.000 2.371 50 R HA 0.138 4.478 4.340 -0.000 0.000 0.261 50 R C -0.963 175.312 176.300 -0.043 0.000 0.768 50 R CA -0.493 55.660 56.100 0.087 0.000 0.992 50 R CB -0.522 29.835 30.300 0.096 0.000 1.687 50 R HN -0.035 nan 8.270 nan 0.000 0.463 51 W N 0.899 122.249 121.300 0.084 0.000 2.936 51 W HA 0.643 5.303 4.660 -0.000 0.000 0.338 51 W C -0.587 176.000 176.519 0.112 0.000 1.121 51 W CA -0.709 56.691 57.345 0.091 0.000 1.209 51 W CB 2.064 31.562 29.460 0.063 0.000 1.420 51 W HN -0.272 nan 8.180 nan 0.000 0.516 52 V N 3.500 123.619 119.914 0.342 0.000 2.709 52 V HA 0.459 4.579 4.120 -0.000 0.000 0.308 52 V C -0.725 175.548 176.094 0.299 0.000 1.062 52 V CA -1.107 61.357 62.300 0.272 0.000 0.901 52 V CB 1.769 33.707 31.823 0.191 0.000 1.003 52 V HN 0.438 nan 8.190 nan 0.000 0.425 53 L N 3.150 124.532 121.223 0.265 0.000 2.343 53 L HA 0.890 5.230 4.340 -0.000 0.000 0.275 53 L C 0.135 177.133 176.870 0.212 0.000 1.056 53 L CA 0.505 55.496 54.840 0.252 0.000 0.804 53 L CB 2.019 44.212 42.059 0.225 0.000 1.203 53 L HN 0.923 nan 8.230 nan 0.000 0.440 54 T N 1.850 116.519 114.554 0.191 0.000 2.686 54 T HA 0.555 4.905 4.350 -0.000 0.000 0.308 54 T C -1.676 173.061 174.700 0.063 0.000 1.667 54 T CA -0.108 62.069 62.100 0.128 0.000 0.987 54 T CB 0.814 69.755 68.868 0.123 0.000 1.652 54 T HN 0.694 nan 8.240 nan 0.000 0.496 55 A N 1.182 123.986 122.820 -0.027 0.000 2.366 55 A HA 0.705 5.025 4.320 -0.000 0.000 0.272 55 A C 1.626 179.086 177.584 -0.207 0.000 1.135 55 A CA 0.398 52.332 52.037 -0.172 0.000 0.804 55 A CB 0.132 18.915 19.000 -0.362 0.000 1.064 55 A HN 1.427 nan 8.150 nan 0.000 0.499 56 A N 1.449 124.075 122.820 -0.322 0.000 1.940 56 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 56 A C 1.748 179.168 177.584 -0.273 0.000 1.176 56 A CA 1.910 53.679 52.037 -0.446 0.000 0.631 56 A CB -1.125 17.176 19.000 -1.165 0.000 0.814 56 A HN 1.139 nan 8.150 nan 0.000 0.446 57 H N -2.756 116.190 119.070 -0.207 0.000 2.563 57 H HA 0.036 4.592 4.556 -0.000 0.000 0.272 57 H C 1.358 176.717 175.328 0.053 0.000 1.005 57 H CA 0.709 56.802 56.048 0.074 0.000 1.171 57 H CB -0.330 29.545 29.762 0.189 0.000 1.351 57 H HN 0.413 nan 8.280 nan 0.000 0.602 58 c N 1.156 119.864 118.600 0.180 0.000 2.563 58 c HA 0.278 4.848 4.570 -0.000 0.000 0.268 58 c C 1.089 175.243 174.090 0.107 0.000 1.365 58 c CA -0.247 56.187 56.329 0.176 0.000 1.754 58 c CB -0.564 41.999 42.510 0.088 0.000 1.932 58 c HN 0.432 nan 8.230 nan 0.000 0.536 59 L N -0.584 120.691 121.223 0.086 0.000 2.303 59 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 59 L C 0.300 177.208 176.870 0.063 0.000 1.011 59 L CA -0.133 54.744 54.840 0.061 0.000 0.818 59 L CB 1.197 43.289 42.059 0.056 0.000 1.326 59 L HN -0.127 nan 8.230 nan 0.000 0.435 60 T N -0.787 113.756 114.554 -0.018 0.000 2.862 60 T HA 0.105 4.455 4.350 -0.000 0.000 0.276 60 T C 0.794 175.478 174.700 -0.027 0.000 0.974 60 T CA -0.427 61.659 62.100 -0.023 0.000 0.966 60 T CB 1.409 70.262 68.868 -0.025 0.000 1.072 60 T HN 0.549 nan 8.240 nan 0.000 0.538 61 E N 0.928 121.105 120.200 -0.039 0.000 2.160 61 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 61 E C 1.846 178.427 176.600 -0.032 0.000 0.991 61 E CA 1.369 57.742 56.400 -0.046 0.000 0.810 61 E CB -0.009 29.652 29.700 -0.064 0.000 0.742 61 E HN 0.442 nan 8.360 nan 0.000 0.466 62 N N 0.289 118.973 118.700 -0.028 0.000 2.405 62 N HA -0.051 4.689 4.740 -0.000 0.000 0.175 62 N C 0.255 175.754 175.510 -0.019 0.000 1.051 62 N CA 0.548 53.584 53.050 -0.022 0.000 0.899 62 N CB 0.231 38.704 38.487 -0.023 0.000 1.000 62 N HN 0.165 nan 8.380 nan 0.000 0.451 63 D N 0.883 121.269 120.400 -0.023 0.000 2.378 63 D HA 0.033 4.672 4.640 -0.000 0.000 0.227 63 D C 0.145 176.428 176.300 -0.028 0.000 1.012 63 D CA 0.436 54.418 54.000 -0.030 0.000 0.905 63 D CB 0.339 41.118 40.800 -0.035 0.000 0.895 63 D HN 0.114 nan 8.370 nan 0.000 0.532 64 L N 0.302 121.518 121.223 -0.011 0.000 2.323 64 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 64 L C -0.763 176.128 176.870 0.035 0.000 1.012 64 L CA -1.125 53.721 54.840 0.009 0.000 0.820 64 L CB 2.105 44.170 42.059 0.011 0.000 1.334 64 L HN -0.211 nan 8.230 nan 0.000 0.427 65 L N 1.380 122.649 121.223 0.077 0.000 2.513 65 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 65 L C -1.317 175.627 176.870 0.124 0.000 0.945 65 L CA -0.265 54.639 54.840 0.106 0.000 0.848 65 L CB 2.302 44.468 42.059 0.180 0.000 1.334 65 L HN 0.237 nan 8.230 nan 0.000 0.407 66 V N 5.079 125.043 119.914 0.084 0.000 2.384 66 V HA 0.598 4.718 4.120 -0.000 0.000 0.287 66 V C -0.366 175.767 176.094 0.065 0.000 1.020 66 V CA -0.525 61.828 62.300 0.088 0.000 0.850 66 V CB 1.713 33.580 31.823 0.074 0.000 0.987 66 V HN 0.665 nan 8.190 nan 0.000 0.436 67 R N 6.428 126.966 120.500 0.064 0.000 2.360 67 R HA 0.656 4.995 4.340 -0.000 0.000 0.318 67 R C -1.050 175.293 176.300 0.071 0.000 0.950 67 R CA -0.455 55.656 56.100 0.018 0.000 0.837 67 R CB 1.665 31.915 30.300 -0.084 0.000 1.165 67 R HN 0.570 nan 8.270 nan 0.000 0.458 68 I N 0.559 121.176 120.570 0.078 0.000 2.493 68 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 68 I C 0.978 177.158 176.117 0.105 0.000 0.998 68 I CA -0.760 60.612 61.300 0.121 0.000 1.137 68 I CB 1.964 40.038 38.000 0.122 0.000 1.310 68 I HN 0.900 nan 8.210 nan 0.000 0.445 69 G N 3.631 112.516 108.800 0.141 0.000 2.137 69 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 69 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 69 G C 0.047 175.007 174.900 0.099 0.000 1.002 69 G CA -0.325 44.855 45.100 0.134 0.000 0.702 69 G HN 0.645 nan 8.290 nan 0.000 0.515 70 K N -1.296 119.210 120.400 0.178 0.000 2.098 70 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 70 K C 0.749 177.601 176.600 0.421 0.000 0.999 70 K CA -0.464 55.948 56.287 0.208 0.000 0.924 70 K CB 1.209 33.788 32.500 0.131 0.000 1.028 70 K HN 0.275 nan 8.250 nan 0.000 0.466 71 H N -0.604 118.604 119.070 0.230 0.000 2.089 71 H HA 0.149 4.705 4.556 -0.000 0.000 0.206 71 H C -0.148 175.390 175.328 0.350 0.000 0.872 71 H CA 0.272 56.473 56.048 0.255 0.000 0.979 71 H CB 0.472 30.290 29.762 0.094 0.000 1.266 71 H HN 0.431 nan 8.280 nan 0.000 0.389 72 S N 1.250 117.021 115.700 0.119 0.000 2.523 72 S HA 0.176 4.646 4.470 -0.000 0.000 0.275 72 S C 1.389 175.907 174.600 -0.136 0.000 1.281 72 S CA -0.372 57.818 58.200 -0.016 0.000 1.050 72 S CB 0.711 63.880 63.200 -0.053 0.000 0.937 72 S HN 0.509 nan 8.310 nan 0.000 0.492 73 R N 3.042 123.425 120.500 -0.196 0.000 2.092 73 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 73 R C 1.391 177.477 176.300 -0.357 0.000 1.119 73 R CA 1.998 57.754 56.100 -0.575 0.000 0.970 73 R CB -0.504 29.661 30.300 -0.225 0.000 0.864 73 R HN 0.667 nan 8.270 nan 0.000 0.440 74 T N 0.144 114.591 114.554 -0.179 0.000 2.815 74 T HA 0.066 4.416 4.350 -0.000 0.000 0.244 74 T C 0.594 175.224 174.700 -0.116 0.000 1.040 74 T CA 0.078 62.111 62.100 -0.111 0.000 1.176 74 T CB -0.089 68.748 68.868 -0.051 0.000 0.880 74 T HN 0.173 nan 8.240 nan 0.000 0.414 75 R N 0.775 121.220 120.500 -0.092 0.000 2.697 75 R HA 0.090 4.430 4.340 -0.000 0.000 0.265 75 R C 0.006 176.259 176.300 -0.079 0.000 1.009 75 R CA -0.024 56.035 56.100 -0.069 0.000 1.099 75 R CB 0.099 30.352 30.300 -0.078 0.000 0.965 75 R HN 0.374 nan 8.270 nan 0.000 0.428 76 Y N 1.429 121.649 120.300 -0.134 0.000 2.488 76 Y HA 0.245 4.795 4.550 -0.000 0.000 0.385 76 Y C 1.137 176.969 175.900 -0.112 0.000 1.371 76 Y CA -0.353 57.660 58.100 -0.146 0.000 1.712 76 Y CB 0.561 38.944 38.460 -0.129 0.000 1.715 76 Y HN 0.639 nan 8.280 nan 0.000 0.607 77 R N -0.138 119.528 120.500 -1.390 0.000 4.528 77 R HA 0.278 4.618 4.340 -0.000 0.000 0.121 77 R C 0.165 176.251 176.300 -0.358 0.000 0.727 77 R CA 0.591 56.028 56.100 -1.104 0.000 0.977 77 R CB -0.337 29.718 30.300 -0.408 0.000 1.506 77 R HN 0.716 nan 8.270 nan 0.000 0.428 78 N N 0.138 118.687 118.700 -0.253 0.000 2.234 78 N HA 0.245 4.985 4.740 -0.000 0.000 0.227 78 N C 0.814 176.235 175.510 -0.148 0.000 1.151 78 N CA 0.317 53.290 53.050 -0.128 0.000 0.865 78 N CB 0.770 39.207 38.487 -0.083 0.000 1.066 78 N HN 0.471 nan 8.380 nan 0.000 0.515 79 I N -2.398 118.037 120.570 -0.225 0.000 4.197 79 I HA 0.256 4.426 4.170 -0.000 0.000 0.307 79 I C 0.328 176.340 176.117 -0.174 0.000 1.236 79 I CA -0.264 60.873 61.300 -0.272 0.000 1.321 79 I CB 0.246 37.924 38.000 -0.536 0.000 1.309 79 I HN -0.072 nan 8.210 nan 0.000 0.450 80 E N 2.834 122.939 120.200 -0.158 0.000 2.349 80 E HA 0.412 4.762 4.350 -0.000 0.000 0.262 80 E C -0.902 175.697 176.600 -0.001 0.000 1.088 80 E CA -0.714 55.647 56.400 -0.065 0.000 0.899 80 E CB 1.285 30.938 29.700 -0.079 0.000 1.044 80 E HN 0.210 nan 8.360 nan 0.000 0.420 81 K N 1.978 122.392 120.400 0.024 0.000 2.422 81 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 81 K C -1.155 175.461 176.600 0.027 0.000 0.933 81 K CA -0.497 55.809 56.287 0.032 0.000 0.798 81 K CB 1.629 34.146 32.500 0.029 0.000 1.238 81 K HN 0.511 nan 8.250 nan 0.000 0.428 82 I N 1.289 121.869 120.570 0.017 0.000 2.530 82 I HA 0.489 4.659 4.170 -0.000 0.000 0.297 82 I C -0.439 175.680 176.117 0.003 0.000 1.011 82 I CA -0.795 60.507 61.300 0.004 0.000 1.107 82 I CB 2.102 40.092 38.000 -0.018 0.000 1.285 82 I HN 0.478 nan 8.210 nan 0.000 0.436 83 S N 4.838 120.543 115.700 0.009 0.000 2.651 83 S HA 0.673 5.143 4.470 -0.000 0.000 0.279 83 S C -0.781 173.821 174.600 0.003 0.000 1.148 83 S CA -0.778 57.422 58.200 -0.000 0.000 0.837 83 S CB 2.573 65.771 63.200 -0.003 0.000 1.138 83 S HN 0.484 nan 8.310 nan 0.000 0.478 84 M N 1.924 121.517 119.600 -0.013 0.000 2.364 84 M HA 0.491 4.971 4.480 -0.000 0.000 0.334 84 M C -1.212 175.065 176.300 -0.038 0.000 1.107 84 M CA -0.531 54.759 55.300 -0.017 0.000 0.988 84 M CB 1.197 33.785 32.600 -0.021 0.000 1.673 84 M HN 0.453 nan 8.290 nan 0.000 0.441 85 L N 1.878 123.076 121.223 -0.042 0.000 2.426 85 L HA 0.147 4.486 4.340 -0.000 0.000 0.271 85 L C 1.124 177.939 176.870 -0.092 0.000 1.169 85 L CA 0.083 54.879 54.840 -0.074 0.000 0.836 85 L CB 0.421 42.443 42.059 -0.062 0.000 1.112 85 L HN 0.803 nan 8.230 nan 0.000 0.465 86 E N 2.180 122.302 120.200 -0.129 0.000 2.340 86 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 86 E C -0.002 176.511 176.600 -0.145 0.000 0.996 86 E CA 0.450 56.779 56.400 -0.118 0.000 0.869 86 E CB 0.656 30.287 29.700 -0.115 0.000 0.835 86 E HN 0.500 nan 8.360 nan 0.000 0.493 87 K N -0.088 120.186 120.400 -0.209 0.000 2.660 87 K HA 0.325 4.645 4.320 -0.000 0.000 0.285 87 K C -1.777 174.576 176.600 -0.412 0.000 0.997 87 K CA -0.595 55.497 56.287 -0.326 0.000 0.861 87 K CB 1.351 33.591 32.500 -0.434 0.000 1.469 87 K HN -0.025 nan 8.250 nan 0.000 0.395 88 I N 2.440 122.741 120.570 -0.448 0.000 2.509 88 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 88 I C -1.401 174.500 176.117 -0.361 0.000 1.020 88 I CA -0.834 60.306 61.300 -0.267 0.000 1.088 88 I CB 1.394 39.345 38.000 -0.081 0.000 1.267 88 I HN 0.491 nan 8.210 nan 0.000 0.430 89 Y N 6.318 126.744 120.300 0.210 0.000 2.332 89 Y HA 0.469 5.019 4.550 -0.000 0.000 0.326 89 Y C -0.130 176.032 175.900 0.437 0.000 0.978 89 Y CA -0.878 57.412 58.100 0.316 0.000 1.205 89 Y CB 1.054 39.715 38.460 0.335 0.000 1.131 89 Y HN 0.181 nan 8.280 nan 0.000 0.462 90 I N 2.184 123.017 120.570 0.438 0.000 2.488 90 I HA 0.154 4.324 4.170 -0.000 0.000 0.299 90 I C 0.453 176.686 176.117 0.193 0.000 0.984 90 I CA -0.713 60.753 61.300 0.277 0.000 1.250 90 I CB 1.061 39.201 38.000 0.233 0.000 1.389 90 I HN 0.716 nan 8.210 nan 0.000 0.488 91 H N 7.181 126.088 119.070 -0.271 0.000 3.004 91 H HA 0.038 4.594 4.556 -0.000 0.000 0.316 91 H C -1.391 173.858 175.328 -0.132 0.000 1.014 91 H CA -0.649 55.020 56.048 -0.632 0.000 1.454 91 H CB 0.965 30.233 29.762 -0.823 0.000 1.472 91 H HN 0.300 nan 8.280 nan 0.000 0.571 92 P HA -0.154 nan 4.420 nan 0.000 0.221 92 P C 0.034 177.435 177.300 0.168 0.000 1.145 92 P CA 1.398 64.601 63.100 0.172 0.000 0.795 92 P CB 0.323 32.116 31.700 0.156 0.000 0.775 93 R N -1.441 119.179 120.500 0.201 0.000 2.767 93 R HA 0.169 4.509 4.340 -0.000 0.000 0.377 93 R C -0.194 176.105 176.300 -0.001 0.000 1.151 93 R CA -0.700 55.428 56.100 0.047 0.000 1.046 93 R CB -0.223 30.076 30.300 -0.001 0.000 1.404 93 R HN 0.115 nan 8.270 nan 0.000 0.580 94 Y N 1.372 121.638 120.300 -0.056 0.000 2.465 94 Y HA 0.127 4.676 4.550 -0.000 0.000 0.331 94 Y C -0.628 175.227 175.900 -0.075 0.000 1.102 94 Y CA -0.854 57.220 58.100 -0.044 0.000 1.358 94 Y CB 0.393 38.894 38.460 0.069 0.000 1.213 94 Y HN -0.010 nan 8.280 nan 0.000 0.525 95 N N 7.808 126.416 118.700 -0.152 0.000 2.699 95 N HA 0.142 4.882 4.740 -0.000 0.000 0.232 95 N C -0.701 174.550 175.510 -0.433 0.000 1.027 95 N CA -0.537 52.261 53.050 -0.421 0.000 0.920 95 N CB 0.242 38.583 38.487 -0.243 0.000 1.148 95 N HN 0.731 nan 8.380 nan 0.000 0.509 96 W N 2.564 123.466 121.300 -0.664 0.000 2.666 96 W HA 0.309 4.969 4.660 -0.000 0.000 0.445 96 W C 0.443 176.802 176.519 -0.266 0.000 0.693 96 W CA -0.597 56.474 57.345 -0.458 0.000 2.192 96 W CB -0.484 28.645 29.460 -0.552 0.000 1.086 96 W HN 0.460 nan 8.180 nan 0.000 0.747 97 E N 3.155 123.199 120.200 -0.260 0.000 2.549 97 E HA -0.374 3.976 4.350 -0.000 0.000 0.249 97 E C 1.090 177.560 176.600 -0.215 0.000 1.084 97 E CA 3.886 60.163 56.400 -0.204 0.000 1.243 97 E CB -0.197 29.390 29.700 -0.188 0.000 1.105 97 E HN 0.636 nan 8.360 nan 0.000 0.477 98 N N -3.054 115.510 118.700 -0.226 0.000 2.066 98 N HA 0.076 4.816 4.740 -0.000 0.000 0.223 98 N C -0.717 174.593 175.510 -0.333 0.000 1.403 98 N CA 0.452 53.288 53.050 -0.357 0.000 0.766 98 N CB -0.295 38.000 38.487 -0.319 0.000 1.207 98 N HN 0.148 nan 8.380 nan 0.000 0.545 99 L N -0.395 120.774 121.223 -0.090 0.000 3.487 99 L HA -0.174 4.166 4.340 -0.000 0.000 0.450 99 L C -0.996 175.998 176.870 0.207 0.000 1.290 99 L CA 0.483 55.425 54.840 0.169 0.000 0.874 99 L CB -1.556 40.607 42.059 0.174 0.000 1.804 99 L HN 0.364 nan 8.230 nan 0.000 0.831 100 D N 1.247 121.725 120.400 0.131 0.000 2.312 100 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 100 D C 1.023 177.374 176.300 0.085 0.000 1.150 100 D CA 0.107 54.159 54.000 0.087 0.000 0.870 100 D CB 0.573 41.375 40.800 0.003 0.000 1.153 100 D HN 0.218 nan 8.370 nan 0.000 0.457 101 R N 2.101 122.609 120.500 0.013 0.000 3.332 101 R HA -0.190 4.150 4.340 -0.000 0.000 0.263 101 R C -0.765 175.486 176.300 -0.082 0.000 1.053 101 R CA 0.379 56.403 56.100 -0.126 0.000 0.705 101 R CB -1.231 28.855 30.300 -0.356 0.000 1.166 101 R HN 0.386 nan 8.270 nan 0.000 0.427 102 D N 1.130 121.518 120.400 -0.020 0.000 2.545 102 D HA 0.233 4.873 4.640 -0.000 0.000 0.227 102 D C -0.131 176.078 176.300 -0.153 0.000 1.150 102 D CA 0.300 54.217 54.000 -0.140 0.000 1.046 102 D CB 0.076 40.876 40.800 -0.001 0.000 1.098 102 D HN 0.376 nan 8.370 nan 0.000 0.502 103 I N 0.616 121.071 120.570 -0.191 0.000 2.994 103 I HA 0.738 4.908 4.170 -0.000 0.000 0.306 103 I C -1.849 174.266 176.117 -0.003 0.000 1.195 103 I CA -0.626 60.650 61.300 -0.040 0.000 1.001 103 I CB 1.934 39.965 38.000 0.052 0.000 1.244 103 I HN 0.203 nan 8.210 nan 0.000 0.437 104 A N 6.071 129.021 122.820 0.216 0.000 2.583 104 A HA 0.686 5.006 4.320 -0.000 0.000 0.298 104 A C -2.121 175.716 177.584 0.423 0.000 1.055 104 A CA -0.473 51.783 52.037 0.366 0.000 0.714 104 A CB 0.930 20.042 19.000 0.187 0.000 1.277 104 A HN 0.612 nan 8.150 nan 0.000 0.406 105 L N 1.254 122.804 121.223 0.545 0.000 2.332 105 L HA 0.809 5.149 4.340 -0.000 0.000 0.269 105 L C 0.112 177.243 176.870 0.435 0.000 1.016 105 L CA -0.455 54.702 54.840 0.528 0.000 0.809 105 L CB 1.722 44.172 42.059 0.652 0.000 1.280 105 L HN 0.757 nan 8.230 nan 0.000 0.447 106 M N 1.778 121.562 119.600 0.306 0.000 2.106 106 M HA 0.191 4.671 4.480 -0.000 0.000 0.241 106 M C -0.748 175.395 176.300 -0.262 0.000 0.946 106 M CA -0.358 54.966 55.300 0.041 0.000 1.024 106 M CB 1.538 34.170 32.600 0.055 0.000 2.191 106 M HN 0.386 nan 8.290 nan 0.000 0.429 107 K N 4.243 124.256 120.400 -0.645 0.000 2.062 107 K HA 0.185 4.505 4.320 -0.000 0.000 0.251 107 K C -0.317 175.980 176.600 -0.504 0.000 1.113 107 K CA 0.005 55.623 56.287 -1.114 0.000 1.096 107 K CB 0.041 31.930 32.500 -1.017 0.000 1.099 107 K HN 0.691 nan 8.250 nan 0.000 0.350 108 L N 3.595 124.604 121.223 -0.356 0.000 2.605 108 L HA -0.156 4.184 4.340 -0.000 0.000 0.296 108 L C 1.715 178.481 176.870 -0.174 0.000 1.255 108 L CA 0.631 55.366 54.840 -0.175 0.000 0.879 108 L CB 0.188 42.193 42.059 -0.090 0.000 1.124 108 L HN 0.657 nan 8.230 nan 0.000 0.507 109 K N 1.588 121.920 120.400 -0.114 0.000 2.167 109 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 109 K C 0.203 176.765 176.600 -0.064 0.000 1.052 109 K CA 0.879 57.112 56.287 -0.089 0.000 0.956 109 K CB 0.367 32.827 32.500 -0.067 0.000 0.735 109 K HN 0.421 nan 8.250 nan 0.000 0.451 110 K N 1.095 121.461 120.400 -0.057 0.000 2.259 110 K HA 0.364 4.684 4.320 -0.000 0.000 0.249 110 K C -2.599 173.972 176.600 -0.049 0.000 0.942 110 K CA -2.461 53.799 56.287 -0.045 0.000 0.816 110 K CB 1.281 33.758 32.500 -0.038 0.000 1.155 110 K HN -0.108 nan 8.250 nan 0.000 0.428 111 P HA 0.057 nan 4.420 nan 0.000 0.269 111 P C -0.376 176.871 177.300 -0.088 0.000 1.217 111 P CA -0.375 62.683 63.100 -0.070 0.000 0.783 111 P CB 0.370 32.019 31.700 -0.086 0.000 0.898 112 V N 0.740 120.584 119.914 -0.116 0.000 2.235 112 V HA 0.410 4.530 4.120 -0.000 0.000 0.266 112 V C 0.677 176.584 176.094 -0.312 0.000 1.055 112 V CA -1.109 61.120 62.300 -0.118 0.000 0.844 112 V CB 0.025 31.840 31.823 -0.014 0.000 1.097 112 V HN 0.705 nan 8.190 nan 0.000 0.453 113 A N 4.513 127.147 122.820 -0.310 0.000 2.546 113 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 113 A C -0.017 177.365 177.584 -0.337 0.000 1.063 113 A CA 0.217 51.984 52.037 -0.451 0.000 0.757 113 A CB -0.172 18.704 19.000 -0.208 0.000 0.991 113 A HN 0.607 nan 8.150 nan 0.000 0.503 114 F N 1.708 121.675 119.950 0.029 0.000 2.348 114 F HA 0.749 5.276 4.527 -0.000 0.000 0.308 114 F C 1.151 177.006 175.800 0.091 0.000 1.175 114 F CA -0.185 57.843 58.000 0.047 0.000 1.080 114 F CB 0.493 39.476 39.000 -0.028 0.000 1.341 114 F HN 0.566 nan 8.300 nan 0.000 0.518 115 S N -1.430 114.495 115.700 0.375 0.000 2.682 115 S HA 0.116 4.586 4.470 -0.000 0.000 0.280 115 S C -0.114 174.608 174.600 0.203 0.000 1.207 115 S CA -0.630 57.726 58.200 0.260 0.000 0.987 115 S CB 0.422 63.754 63.200 0.220 0.000 1.263 115 S HN 0.585 nan 8.310 nan 0.000 0.494 116 D N -0.050 120.412 120.400 0.102 0.000 2.218 116 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 116 D C 0.527 176.554 176.300 -0.455 0.000 0.976 116 D CA 1.526 55.395 54.000 -0.218 0.000 0.853 116 D CB -0.042 40.510 40.800 -0.414 0.000 0.939 116 D HN 0.439 nan 8.370 nan 0.000 0.481 117 Y N -0.965 119.339 120.300 0.006 0.000 2.557 117 Y HA 0.410 4.960 4.550 -0.000 0.000 0.247 117 Y C 0.132 176.039 175.900 0.011 0.000 1.164 117 Y CA -0.327 57.753 58.100 -0.034 0.000 1.218 117 Y CB 0.683 39.122 38.460 -0.036 0.000 1.210 117 Y HN -0.188 nan 8.280 nan 0.000 0.529 118 I N 0.337 121.040 120.570 0.223 0.000 2.503 118 I HA 0.331 4.501 4.170 -0.000 0.000 0.282 118 I C -1.323 174.995 176.117 0.333 0.000 1.059 118 I CA -0.438 61.011 61.300 0.248 0.000 1.081 118 I CB 1.438 39.586 38.000 0.246 0.000 1.210 118 I HN 0.049 nan 8.210 nan 0.000 0.450 119 H N 6.245 125.414 119.070 0.165 0.000 3.087 119 H HA 0.374 4.930 4.556 -0.000 0.000 0.348 119 H C -2.808 172.677 175.328 0.261 0.000 1.092 119 H CA -1.006 55.118 56.048 0.127 0.000 1.285 119 H CB 3.014 32.796 29.762 0.034 0.000 1.875 119 H HN 0.210 nan 8.280 nan 0.000 0.512 120 P HA 0.036 nan 4.420 nan 0.000 0.272 120 P C -0.540 176.912 177.300 0.254 0.000 1.223 120 P CA -0.207 63.028 63.100 0.225 0.000 0.784 120 P CB 1.045 32.781 31.700 0.060 0.000 0.923 121 V N 2.483 122.436 119.914 0.065 0.000 2.863 121 V HA 0.263 4.383 4.120 -0.000 0.000 0.307 121 V C -0.228 175.722 176.094 -0.240 0.000 1.061 121 V CA -0.457 61.602 62.300 -0.401 0.000 1.024 121 V CB 1.247 32.547 31.823 -0.871 0.000 1.049 121 V HN 0.659 nan 8.190 nan 0.000 0.471 122 C N 5.039 124.130 119.300 -0.348 0.000 2.398 122 C HA 0.508 4.968 4.460 -0.000 0.000 0.364 122 C C 0.141 175.102 174.990 -0.047 0.000 1.219 122 C CA -0.855 57.999 59.018 -0.274 0.000 2.312 122 C CB 0.237 27.549 27.740 -0.713 0.000 2.428 122 C HN 0.728 nan 8.230 nan 0.000 0.564 123 L N 4.136 125.417 121.223 0.097 0.000 2.289 123 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 123 L C -1.943 175.143 176.870 0.360 0.000 1.049 123 L CA -1.375 53.588 54.840 0.205 0.000 0.804 123 L CB 1.394 43.534 42.059 0.134 0.000 1.195 123 L HN 0.422 nan 8.230 nan 0.000 0.428 124 P HA 0.074 nan 4.420 nan 0.000 0.269 124 P C -1.471 175.945 177.300 0.193 0.000 1.215 124 P CA -0.300 62.905 63.100 0.176 0.000 0.780 124 P CB 0.508 32.265 31.700 0.094 0.000 0.898 125 D N 1.238 121.612 120.400 -0.043 0.000 2.272 125 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 125 D C 1.015 177.085 176.300 -0.383 0.000 0.990 125 D CA -0.771 53.212 54.000 -0.029 0.000 0.931 125 D CB 1.419 42.194 40.800 -0.041 0.000 1.195 125 D HN 0.269 nan 8.370 nan 0.000 0.477 126 R N 0.810 121.080 120.500 -0.383 0.000 2.154 126 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 126 R C 1.405 177.401 176.300 -0.507 0.000 1.155 126 R CA 1.630 57.278 56.100 -0.755 0.000 0.979 126 R CB 0.046 30.245 30.300 -0.169 0.000 0.869 126 R HN 0.620 nan 8.270 nan 0.000 0.452 127 E N -0.767 119.249 120.200 -0.308 0.000 2.122 127 E HA -0.018 4.331 4.350 -0.000 0.000 0.190 127 E C 0.336 176.768 176.600 -0.279 0.000 0.977 127 E CA 0.361 56.618 56.400 -0.238 0.000 0.820 127 E CB -0.387 29.220 29.700 -0.154 0.000 0.770 127 E HN -0.010 nan 8.360 nan 0.000 0.462 128 T N 2.012 116.361 114.554 -0.343 0.000 2.793 128 T HA 0.151 4.501 4.350 -0.000 0.000 0.289 128 T C 0.821 175.296 174.700 -0.375 0.000 0.956 128 T CA 0.557 62.409 62.100 -0.414 0.000 1.177 128 T CB 0.104 68.559 68.868 -0.688 0.000 0.897 128 T HN 0.310 nan 8.240 nan 0.000 0.533 129 L N 2.217 123.384 121.223 -0.092 0.000 2.208 129 L HA -0.138 4.202 4.340 -0.000 0.000 0.478 129 L C 0.742 177.518 176.870 -0.157 0.000 0.724 129 L CA 0.333 55.185 54.840 0.020 0.000 2.975 129 L CB -0.960 41.084 42.059 -0.025 0.000 0.837 129 L HN 0.518 nan 8.230 nan 0.000 0.703 130 L N 2.829 123.882 121.223 -0.282 0.000 2.376 130 L HA 0.164 4.504 4.340 -0.000 0.000 0.250 130 L C 0.242 176.820 176.870 -0.487 0.000 1.335 130 L CA 0.826 55.424 54.840 -0.403 0.000 1.214 130 L CB -0.036 41.799 42.059 -0.373 0.000 1.395 130 L HN 0.258 nan 8.230 nan 0.000 0.424 131 Q N 1.181 120.548 119.800 -0.723 0.000 2.323 131 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 131 Q C -0.260 175.358 176.000 -0.638 0.000 1.048 131 Q CA -0.709 54.571 55.803 -0.871 0.000 0.792 131 Q CB 2.911 30.673 28.738 -1.628 0.000 1.280 131 Q HN 0.546 nan 8.270 nan 0.000 0.441 132 A N 1.066 123.668 122.820 -0.364 0.000 2.567 132 A HA 0.366 4.685 4.320 -0.000 0.000 0.240 132 A C 1.181 178.728 177.584 -0.062 0.000 1.053 132 A CA 1.446 53.367 52.037 -0.192 0.000 0.755 132 A CB -0.530 18.382 19.000 -0.146 0.000 0.978 132 A HN 1.070 nan 8.150 nan 0.000 0.507 133 G N 1.155 109.970 108.800 0.025 0.000 2.345 133 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 133 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 133 G C 0.106 175.158 174.900 0.253 0.000 1.058 133 G CA 0.151 45.336 45.100 0.141 0.000 0.632 133 G HN 0.832 nan 8.290 nan 0.000 0.508 134 Y N 2.553 122.816 120.300 -0.062 0.000 2.620 134 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 134 Y C 1.259 177.137 175.900 -0.035 0.000 1.186 134 Y CA -0.406 57.660 58.100 -0.056 0.000 1.467 134 Y CB 0.408 38.820 38.460 -0.080 0.000 1.262 134 Y HN 0.176 nan 8.280 nan 0.000 0.550 135 K N 1.686 122.146 120.400 0.100 0.000 2.144 135 K HA 0.637 4.957 4.320 -0.000 0.000 0.270 135 K C 0.385 176.991 176.600 0.010 0.000 1.005 135 K CA -0.431 55.886 56.287 0.050 0.000 0.932 135 K CB 1.157 33.672 32.500 0.024 0.000 1.021 135 K HN 0.890 nan 8.250 nan 0.000 0.462 136 G N 0.926 109.674 108.800 -0.087 0.000 2.714 136 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 136 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 136 G C -1.493 173.086 174.900 -0.535 0.000 1.308 136 G CA -0.645 44.089 45.100 -0.610 0.000 0.964 136 G HN 0.488 nan 8.290 nan 0.000 0.484 137 R N -0.213 119.919 120.500 -0.613 0.000 2.513 137 R HA 0.596 4.936 4.340 -0.000 0.000 0.301 137 R C -1.276 174.888 176.300 -0.226 0.000 0.968 137 R CA -0.407 55.541 56.100 -0.253 0.000 0.872 137 R CB 1.958 32.225 30.300 -0.053 0.000 1.177 137 R HN 0.391 nan 8.270 nan 0.000 0.444 138 V N 2.854 122.731 119.914 -0.062 0.000 2.513 138 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 138 V C -0.153 175.963 176.094 0.036 0.000 1.035 138 V CA -0.778 61.566 62.300 0.074 0.000 0.889 138 V CB 1.654 33.617 31.823 0.233 0.000 0.988 138 V HN 0.952 nan 8.190 nan 0.000 0.440 139 T N 0.373 114.939 114.554 0.021 0.000 2.907 139 T HA 0.965 5.315 4.350 -0.000 0.000 0.292 139 T C -0.080 174.556 174.700 -0.107 0.000 1.043 139 T CA -0.435 61.614 62.100 -0.085 0.000 1.003 139 T CB 2.097 70.873 68.868 -0.155 0.000 1.084 139 T HN 1.521 nan 8.240 nan 0.000 0.483 140 G N -0.202 108.453 108.800 -0.241 0.000 2.340 140 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 140 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 140 G C -1.329 173.433 174.900 -0.229 0.000 1.498 140 G CA -0.945 44.028 45.100 -0.212 0.000 0.847 140 G HN 0.690 nan 8.290 nan 0.000 0.594 141 W N 1.821 123.160 121.300 0.064 0.000 3.121 141 W HA 0.409 5.069 4.660 -0.000 0.000 0.441 141 W C 1.028 177.580 176.519 0.055 0.000 0.878 141 W CA -0.222 57.152 57.345 0.048 0.000 2.101 141 W CB 0.624 30.112 29.460 0.046 0.000 1.067 141 W HN 0.809 nan 8.180 nan 0.000 0.834 142 G N 1.407 110.326 108.800 0.198 0.000 2.611 142 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.273 142 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.273 142 G C 0.030 175.003 174.900 0.123 0.000 1.305 142 G CA -0.502 44.690 45.100 0.153 0.000 1.010 142 G HN -0.028 nan 8.290 nan 0.000 0.509 143 N N -0.652 118.109 118.700 0.101 0.000 2.497 143 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 143 N C 0.966 176.519 175.510 0.071 0.000 1.171 143 N CA -0.183 52.916 53.050 0.081 0.000 0.948 143 N CB 1.296 39.826 38.487 0.071 0.000 1.069 143 N HN 0.287 nan 8.380 nan 0.000 0.460 144 L N 1.445 122.706 121.223 0.063 0.000 2.660 144 L HA 0.156 4.496 4.340 -0.000 0.000 0.238 144 L C 0.969 177.868 176.870 0.049 0.000 1.161 144 L CA 0.696 55.568 54.840 0.054 0.000 0.937 144 L CB -0.302 41.786 42.059 0.048 0.000 1.122 144 L HN 0.414 nan 8.230 nan 0.000 0.435 145 K N -1.090 119.340 120.400 0.050 0.000 2.872 145 K HA 0.192 4.512 4.320 -0.000 0.000 0.291 145 K C -1.060 175.568 176.600 0.047 0.000 1.000 145 K CA -0.689 55.625 56.287 0.045 0.000 0.750 145 K CB 1.502 34.025 32.500 0.038 0.000 1.415 145 K HN -0.154 nan 8.250 nan 0.000 0.361 150 G N 1.268 110.088 108.800 0.033 0.000 2.817 150 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.226 150 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.226 150 G C 0.494 175.424 174.900 0.050 0.000 1.115 150 G CA 1.058 46.182 45.100 0.039 0.000 0.750 150 G HN 0.472 nan 8.290 nan 0.000 0.637 151 Q N 0.421 120.253 119.800 0.054 0.000 2.331 151 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 151 Q C -2.360 173.685 176.000 0.074 0.000 1.006 151 Q CA -2.132 53.714 55.803 0.073 0.000 0.818 151 Q CB 2.871 31.654 28.738 0.075 0.000 1.276 151 Q HN 0.121 nan 8.270 nan 0.000 0.450 152 P HA -0.028 nan 4.420 nan 0.000 0.274 152 P C 0.105 177.460 177.300 0.093 0.000 1.264 152 P CA 0.108 63.259 63.100 0.085 0.000 0.795 152 P CB 0.647 32.403 31.700 0.094 0.000 1.064 153 S N -2.175 113.565 115.700 0.066 0.000 2.524 153 S HA 0.248 4.718 4.470 -0.000 0.000 0.222 153 S C 0.570 175.192 174.600 0.036 0.000 1.040 153 S CA 0.075 58.300 58.200 0.041 0.000 0.915 153 S CB -0.206 63.000 63.200 0.011 0.000 0.831 153 S HN 0.471 nan 8.310 nan 0.000 0.492 154 V N 0.878 120.807 119.914 0.024 0.000 2.841 154 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 154 V C -0.542 175.520 176.094 -0.053 0.000 1.090 154 V CA -1.389 60.850 62.300 -0.101 0.000 0.930 154 V CB 1.581 33.199 31.823 -0.341 0.000 1.014 154 V HN 0.353 nan 8.190 nan 0.000 0.425 155 L N 4.576 125.728 121.223 -0.118 0.000 2.742 155 L HA 0.099 4.439 4.340 -0.000 0.000 0.297 155 L C 0.215 176.942 176.870 -0.238 0.000 1.238 155 L CA 1.532 56.104 54.840 -0.446 0.000 0.895 155 L CB 0.110 41.951 42.059 -0.363 0.000 1.166 155 L HN 0.848 nan 8.230 nan 0.000 0.494 156 Q N 3.685 123.329 119.800 -0.260 0.000 2.257 156 Q HA 0.665 5.005 4.340 -0.000 0.000 0.262 156 Q C -1.031 174.899 176.000 -0.117 0.000 0.997 156 Q CA -0.492 55.240 55.803 -0.118 0.000 0.873 156 Q CB 2.241 30.945 28.738 -0.056 0.000 1.312 156 Q HN 0.568 nan 8.270 nan 0.000 0.450 157 V N 1.343 121.224 119.914 -0.055 0.000 2.971 157 V HA 0.793 4.913 4.120 -0.000 0.000 0.309 157 V C -1.623 174.477 176.094 0.009 0.000 1.130 157 V CA -0.634 61.643 62.300 -0.039 0.000 0.964 157 V CB 2.460 34.250 31.823 -0.054 0.000 1.029 157 V HN 0.526 nan 8.190 nan 0.000 0.427 158 V N 5.817 125.748 119.914 0.028 0.000 3.000 158 V HA 0.624 4.744 4.120 -0.000 0.000 0.300 158 V C -1.587 174.546 176.094 0.064 0.000 1.251 158 V CA -0.713 61.628 62.300 0.069 0.000 0.972 158 V CB 2.781 34.666 31.823 0.103 0.000 1.065 158 V HN 0.987 nan 8.190 nan 0.000 0.431 159 N N 6.077 124.833 118.700 0.093 0.000 2.419 159 N HA 0.684 5.424 4.740 -0.000 0.000 0.277 159 N C -1.188 174.371 175.510 0.081 0.000 1.006 159 N CA -0.204 52.887 53.050 0.068 0.000 0.923 159 N CB 2.054 40.594 38.487 0.089 0.000 1.140 159 N HN 0.579 nan 8.380 nan 0.000 0.488 160 L N 2.536 123.748 121.223 -0.017 0.000 2.410 160 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 160 L C -2.428 174.361 176.870 -0.135 0.000 0.983 160 L CA -1.994 52.733 54.840 -0.188 0.000 0.822 160 L CB 2.793 44.827 42.059 -0.041 0.000 1.285 160 L HN 0.222 nan 8.230 nan 0.000 0.409 161 P HA 0.186 nan 4.420 nan 0.000 0.271 161 P C -0.492 176.760 177.300 -0.079 0.000 1.218 161 P CA -0.127 62.904 63.100 -0.115 0.000 0.780 161 P CB 0.669 32.291 31.700 -0.131 0.000 0.901 162 I N 1.522 122.067 120.570 -0.041 0.000 2.575 162 I HA 0.148 4.318 4.170 -0.000 0.000 0.285 162 I C 0.340 176.362 176.117 -0.159 0.000 1.085 162 I CA -0.463 60.760 61.300 -0.129 0.000 1.403 162 I CB 0.733 38.604 38.000 -0.215 0.000 1.409 162 I HN 0.012 nan 8.210 nan 0.000 0.557 163 V N 5.121 124.905 119.914 -0.217 0.000 2.581 163 V HA 0.191 4.311 4.120 -0.000 0.000 0.303 163 V C 0.189 176.143 176.094 -0.234 0.000 1.041 163 V CA -0.996 61.138 62.300 -0.277 0.000 0.907 163 V CB 1.699 33.209 31.823 -0.523 0.000 0.994 163 V HN 0.711 nan 8.190 nan 0.000 0.442 164 E N 4.370 124.457 120.200 -0.189 0.000 2.413 164 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 164 E C 0.604 177.134 176.600 -0.117 0.000 1.015 164 E CA -0.328 55.993 56.400 -0.132 0.000 0.916 164 E CB 0.865 30.509 29.700 -0.095 0.000 0.947 164 E HN 0.488 nan 8.360 nan 0.000 0.440 165 R N 1.869 122.330 120.500 -0.064 0.000 2.113 165 R HA -0.151 4.189 4.340 -0.000 0.000 0.244 165 R C -0.707 175.599 176.300 0.009 0.000 1.142 165 R CA 1.687 57.782 56.100 -0.009 0.000 0.953 165 R CB -1.622 28.691 30.300 0.021 0.000 0.860 165 R HN 0.480 nan 8.270 nan 0.000 0.438 166 P HA -0.080 nan 4.420 nan 0.000 0.215 166 P C 1.749 179.064 177.300 0.025 0.000 1.153 166 P CA 1.022 64.134 63.100 0.019 0.000 0.853 166 P CB -0.156 31.549 31.700 0.009 0.000 0.788 167 V N -0.149 119.754 119.914 -0.018 0.000 2.343 167 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 167 V C 2.764 178.856 176.094 -0.004 0.000 1.051 167 V CA 1.965 64.251 62.300 -0.022 0.000 1.036 167 V CB -1.553 30.201 31.823 -0.116 0.000 0.654 167 V HN 0.169 nan 8.190 nan 0.000 0.451 168 c N -0.100 118.454 118.600 -0.077 0.000 2.413 168 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 168 c C 2.750 177.020 174.090 0.301 0.000 1.236 168 c CA 1.109 57.447 56.329 0.015 0.000 1.735 168 c CB -1.018 41.463 42.510 -0.049 0.000 2.031 168 c HN 0.528 nan 8.230 nan 0.000 0.474 169 K N 0.246 120.774 120.400 0.212 0.000 2.147 169 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 169 K C 0.606 177.310 176.600 0.174 0.000 1.049 169 K CA 1.398 57.805 56.287 0.200 0.000 0.936 169 K CB -0.226 32.353 32.500 0.131 0.000 0.722 169 K HN 0.443 nan 8.250 nan 0.000 0.446 170 D N -0.590 119.904 120.400 0.156 0.000 2.491 170 D HA 0.022 4.662 4.640 -0.000 0.000 0.228 170 D C 0.738 177.142 176.300 0.173 0.000 1.183 170 D CA 0.147 54.229 54.000 0.137 0.000 0.827 170 D CB 0.585 41.446 40.800 0.101 0.000 0.989 170 D HN -0.050 nan 8.370 nan 0.000 0.494 171 S N -1.391 114.454 115.700 0.243 0.000 2.505 171 S HA 0.113 4.583 4.470 -0.000 0.000 0.216 171 S C 0.704 175.448 174.600 0.239 0.000 1.018 171 S CA 0.032 58.403 58.200 0.285 0.000 0.911 171 S CB 0.419 63.913 63.200 0.491 0.000 0.818 171 S HN 0.221 nan 8.310 nan 0.000 0.497 172 T N -0.552 114.138 114.554 0.226 0.000 2.841 172 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 172 T C -0.497 174.272 174.700 0.115 0.000 1.166 172 T CA -0.548 61.658 62.100 0.177 0.000 1.007 172 T CB 1.718 70.716 68.868 0.217 0.000 1.253 172 T HN -0.040 nan 8.240 nan 0.000 0.511 173 R N 1.145 121.688 120.500 0.072 0.000 2.397 173 R HA 0.515 4.854 4.340 -0.000 0.000 0.241 173 R C 0.463 176.763 176.300 -0.000 0.000 0.914 173 R CA -0.389 55.732 56.100 0.035 0.000 1.071 173 R CB -0.631 29.681 30.300 0.020 0.000 1.116 173 R HN 0.663 nan 8.270 nan 0.000 0.524 174 I N 0.873 121.435 120.570 -0.013 0.000 2.720 174 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 174 I C 0.328 176.424 176.117 -0.034 0.000 1.090 174 I CA -0.385 60.862 61.300 -0.088 0.000 1.384 174 I CB 0.681 38.543 38.000 -0.230 0.000 1.420 174 I HN -0.095 nan 8.210 nan 0.000 0.575 175 R N 6.365 126.832 120.500 -0.055 0.000 2.210 175 R HA 0.296 4.636 4.340 -0.000 0.000 0.338 175 R C -0.748 175.568 176.300 0.026 0.000 1.062 175 R CA -0.724 55.370 56.100 -0.010 0.000 0.902 175 R CB 0.351 30.634 30.300 -0.029 0.000 1.050 175 R HN 0.370 nan 8.270 nan 0.000 0.461 176 I N 3.199 123.817 120.570 0.081 0.000 2.474 176 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 176 I C 1.229 177.419 176.117 0.121 0.000 1.048 176 I CA -0.085 61.305 61.300 0.150 0.000 1.383 176 I CB 0.794 38.935 38.000 0.235 0.000 1.412 176 I HN 0.564 nan 8.210 nan 0.000 0.531 177 T N 0.355 114.991 114.554 0.136 0.000 2.919 177 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 177 T C 0.559 175.326 174.700 0.111 0.000 1.020 177 T CA -0.581 61.575 62.100 0.092 0.000 0.994 177 T CB 1.829 70.735 68.868 0.063 0.000 1.180 177 T HN 0.450 nan 8.240 nan 0.000 0.566 178 D N 0.331 120.770 120.400 0.065 0.000 2.348 178 D HA 0.032 4.672 4.640 -0.000 0.000 0.216 178 D C 0.848 177.175 176.300 0.045 0.000 0.970 178 D CA 0.525 54.552 54.000 0.045 0.000 0.889 178 D CB -0.061 40.736 40.800 -0.004 0.000 0.912 178 D HN 0.486 nan 8.370 nan 0.000 0.524 179 N N 0.025 118.773 118.700 0.081 0.000 2.295 179 N HA 0.116 4.856 4.740 -0.000 0.000 0.221 179 N C 0.130 175.775 175.510 0.226 0.000 1.129 179 N CA 0.168 53.291 53.050 0.122 0.000 0.836 179 N CB 0.745 39.263 38.487 0.052 0.000 1.040 179 N HN 0.242 nan 8.380 nan 0.000 0.494 180 M N 0.254 120.012 119.600 0.265 0.000 2.631 180 M HA 0.525 5.005 4.480 -0.000 0.000 0.288 180 M C -1.428 175.064 176.300 0.320 0.000 1.260 180 M CA -1.053 54.394 55.300 0.245 0.000 0.842 180 M CB 2.670 35.457 32.600 0.312 0.000 1.743 180 M HN -0.029 nan 8.290 nan 0.000 0.461 181 F N -0.060 119.948 119.950 0.095 0.000 2.678 181 F HA 0.796 5.323 4.527 -0.000 0.000 0.308 181 F C -1.273 174.354 175.800 -0.287 0.000 1.118 181 F CA -1.591 56.353 58.000 -0.094 0.000 0.959 181 F CB 0.561 39.462 39.000 -0.165 0.000 1.305 181 F HN 0.876 nan 8.300 nan 0.000 0.443 182 c N 2.297 120.718 118.600 -0.300 0.000 2.562 182 c HA 1.044 5.614 4.570 -0.000 0.000 0.332 182 c C -0.426 173.511 174.090 -0.255 0.000 1.201 182 c CA 0.133 56.077 56.329 -0.642 0.000 1.803 182 c CB 0.710 42.427 42.510 -1.320 0.000 2.328 182 c HN 1.726 nan 8.230 nan 0.000 0.500 183 A N 1.571 124.307 122.820 -0.140 0.000 2.520 183 A HA 0.733 5.053 4.320 -0.000 0.000 0.298 183 A C -1.449 176.193 177.584 0.097 0.000 1.051 183 A CA -0.499 51.508 52.037 -0.049 0.000 0.690 183 A CB 0.595 19.564 19.000 -0.051 0.000 1.281 183 A HN 0.905 nan 8.150 nan 0.000 0.402 184 Y N 1.206 121.627 120.300 0.203 0.000 2.314 184 Y HA 0.234 4.784 4.550 -0.000 0.000 0.334 184 Y C 1.692 177.725 175.900 0.221 0.000 1.266 184 Y CA 0.082 58.283 58.100 0.169 0.000 1.391 184 Y CB 0.890 39.412 38.460 0.104 0.000 1.306 184 Y HN 0.710 nan 8.280 nan 0.000 0.558 185 K N 0.979 121.598 120.400 0.365 0.000 2.365 185 K HA -0.059 4.261 4.320 -0.000 0.000 0.197 185 K C 0.473 177.181 176.600 0.181 0.000 1.042 185 K CA 0.170 56.631 56.287 0.290 0.000 0.987 185 K CB 0.015 32.649 32.500 0.223 0.000 0.779 185 K HN 0.640 nan 8.250 nan 0.000 0.484 186 K N 0.973 121.292 120.400 -0.135 0.000 2.315 186 K HA -0.280 4.040 4.320 -0.000 0.000 0.278 186 K C -0.314 176.207 176.600 -0.132 0.000 1.367 186 K CA 1.297 57.448 56.287 -0.226 0.000 1.203 186 K CB 0.259 32.456 32.500 -0.505 0.000 0.726 186 K HN 0.120 nan 8.250 nan 0.000 0.477 187 R N -0.331 120.142 120.500 -0.045 0.000 3.080 187 R HA 0.806 5.146 4.340 -0.000 0.000 0.248 187 R C -0.557 175.876 176.300 0.221 0.000 1.324 187 R CA -0.780 55.408 56.100 0.147 0.000 1.036 187 R CB 1.764 32.117 30.300 0.088 0.000 1.360 187 R HN 0.832 nan 8.270 nan 0.000 0.479 188 G N 0.359 109.285 108.800 0.211 0.000 2.326 188 G HA2 0.336 4.296 3.960 -0.000 0.000 0.478 188 G HA3 0.336 4.296 3.960 -0.000 0.000 0.478 188 G C -2.104 172.901 174.900 0.176 0.000 1.551 188 G CA -0.521 44.693 45.100 0.190 0.000 0.946 188 G HN 0.573 nan 8.290 nan 0.000 0.671 189 D N -0.725 119.760 120.400 0.141 0.000 2.742 189 D HA 0.709 5.349 4.640 -0.000 0.000 0.262 189 D C 0.267 176.641 176.300 0.124 0.000 1.240 189 D CA 0.642 54.724 54.000 0.136 0.000 0.752 189 D CB 1.501 42.363 40.800 0.104 0.000 1.290 189 D HN 1.242 nan 8.370 nan 0.000 0.420 190 A N 0.252 123.150 122.820 0.131 0.000 2.313 190 A HA 0.689 5.009 4.320 -0.000 0.000 0.261 190 A C 0.087 177.722 177.584 0.084 0.000 1.090 190 A CA -0.094 52.009 52.037 0.110 0.000 0.807 190 A CB 0.584 19.642 19.000 0.098 0.000 1.055 190 A HN 0.687 nan 8.150 nan 0.000 0.492 191 c N -0.673 117.978 118.600 0.086 0.000 3.316 191 c HA 0.543 5.113 4.570 -0.000 0.000 0.360 191 c C -0.189 173.959 174.090 0.097 0.000 1.560 191 c CA -0.422 55.958 56.329 0.085 0.000 1.229 191 c CB 0.996 43.554 42.510 0.080 0.000 1.823 191 c HN 1.093 nan 8.230 nan 0.000 0.440 192 E N 0.604 120.860 120.200 0.093 0.000 2.529 192 E HA 0.348 4.698 4.350 -0.000 0.000 0.259 192 E C 0.941 177.608 176.600 0.112 0.000 0.966 192 E CA 1.329 57.788 56.400 0.099 0.000 0.937 192 E CB 0.042 29.789 29.700 0.078 0.000 0.923 192 E HN 1.680 nan 8.360 nan 0.000 0.468 193 G N 4.342 113.219 108.800 0.129 0.000 2.213 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 193 G C 0.600 175.608 174.900 0.179 0.000 0.992 193 G CA 0.243 45.433 45.100 0.150 0.000 0.632 193 G HN 0.659 nan 8.290 nan 0.000 0.511 194 D N 0.660 121.153 120.400 0.156 0.000 2.333 194 D HA 0.203 4.843 4.640 -0.000 0.000 0.208 194 D C 1.448 177.832 176.300 0.140 0.000 0.984 194 D CA 0.796 54.885 54.000 0.148 0.000 0.873 194 D CB 0.227 41.099 40.800 0.119 0.000 0.935 194 D HN 0.342 nan 8.370 nan 0.000 0.521 195 S N -0.842 114.942 115.700 0.140 0.000 2.561 195 S HA 0.235 4.705 4.470 -0.000 0.000 0.294 195 S C 1.469 176.121 174.600 0.087 0.000 1.294 195 S CA 1.105 59.370 58.200 0.109 0.000 1.055 195 S CB 0.455 63.773 63.200 0.197 0.000 0.819 195 S HN 0.498 nan 8.310 nan 0.000 0.503 196 G N 2.708 111.529 108.800 0.034 0.000 2.179 196 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.260 196 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.260 196 G C 0.420 175.400 174.900 0.134 0.000 0.977 196 G CA 0.110 45.247 45.100 0.062 0.000 0.641 196 G HN 1.209 nan 8.290 nan 0.000 0.533 197 G N 0.726 109.616 108.800 0.151 0.000 2.483 197 G HA2 0.569 4.529 3.960 -0.000 0.000 0.248 197 G HA3 0.569 4.529 3.960 -0.000 0.000 0.248 197 G C -1.945 173.092 174.900 0.229 0.000 1.248 197 G CA -0.447 44.764 45.100 0.184 0.000 0.838 197 G HN 0.262 nan 8.290 nan 0.000 0.566 198 P HA 0.224 nan 4.420 nan 0.000 0.278 198 P C -0.993 176.487 177.300 0.300 0.000 1.238 198 P CA -0.442 62.814 63.100 0.260 0.000 0.794 198 P CB 0.934 32.767 31.700 0.222 0.000 0.955 199 F N 4.362 124.408 119.950 0.161 0.000 2.382 199 F HA 0.427 4.954 4.527 -0.000 0.000 0.361 199 F C -0.672 175.188 175.800 0.100 0.000 1.109 199 F CA -0.879 57.176 58.000 0.092 0.000 1.031 199 F CB 0.567 39.526 39.000 -0.068 0.000 1.234 199 F HN 0.149 nan 8.300 nan 0.000 0.445 200 V N 3.998 123.785 119.914 -0.213 0.000 2.994 200 V HA 0.729 4.849 4.120 -0.000 0.000 0.318 200 V C -0.598 175.477 176.094 -0.031 0.000 1.085 200 V CA -0.954 61.343 62.300 -0.004 0.000 0.998 200 V CB 2.080 33.976 31.823 0.121 0.000 1.063 200 V HN 0.831 nan 8.190 nan 0.000 0.447 201 M N 1.987 121.687 119.600 0.167 0.000 2.484 201 M HA 0.501 4.981 4.480 -0.000 0.000 0.289 201 M C -1.012 175.227 176.300 -0.102 0.000 1.206 201 M CA -0.523 54.806 55.300 0.049 0.000 0.892 201 M CB 2.804 35.416 32.600 0.020 0.000 1.712 201 M HN 0.845 nan 8.290 nan 0.000 0.462 202 K N 1.133 121.207 120.400 -0.544 0.000 2.234 202 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 202 K C -0.211 176.159 176.600 -0.383 0.000 1.038 202 K CA -0.161 55.596 56.287 -0.883 0.000 0.888 202 K CB 1.638 33.273 32.500 -1.442 0.000 1.091 202 K HN 0.706 nan 8.250 nan 0.000 0.467 203 S N 3.299 118.885 115.700 -0.190 0.000 2.240 203 S HA -0.108 4.362 4.470 -0.000 0.000 0.154 203 S C 0.633 175.155 174.600 -0.130 0.000 1.332 203 S CA 0.814 58.961 58.200 -0.088 0.000 2.219 203 S CB -0.331 62.909 63.200 0.066 0.000 0.433 203 S HN 1.064 nan 8.310 nan 0.000 0.355 204 N N 1.512 120.203 118.700 -0.015 0.000 2.456 204 N HA -0.435 4.305 4.740 -0.000 0.000 0.236 204 N C 0.123 175.616 175.510 -0.028 0.000 1.299 204 N CA 1.557 54.606 53.050 -0.003 0.000 0.822 204 N CB -1.849 36.662 38.487 0.040 0.000 1.240 204 N HN 0.834 nan 8.380 nan 0.000 0.595 205 N N -0.991 117.671 118.700 -0.063 0.000 2.747 205 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 205 N C -0.931 174.495 175.510 -0.141 0.000 1.107 205 N CA 1.374 54.352 53.050 -0.120 0.000 0.707 205 N CB -1.282 37.157 38.487 -0.081 0.000 1.054 205 N HN 0.584 nan 8.380 nan 0.000 0.555 206 R N -0.779 119.643 120.500 -0.131 0.000 2.668 206 R HA 0.484 4.824 4.340 -0.000 0.000 0.279 206 R C -0.687 175.446 176.300 -0.278 0.000 0.976 206 R CA -0.608 55.391 56.100 -0.170 0.000 0.978 206 R CB 0.682 30.846 30.300 -0.227 0.000 1.133 206 R HN 0.206 nan 8.270 nan 0.000 0.484 207 W N 1.572 122.715 121.300 -0.261 0.000 2.351 207 W HA 0.313 4.973 4.660 -0.000 0.000 0.311 207 W C -0.569 175.629 176.519 -0.535 0.000 1.168 207 W CA -0.019 57.156 57.345 -0.285 0.000 1.200 207 W CB 0.685 29.958 29.460 -0.311 0.000 1.221 207 W HN 0.388 nan 8.180 nan 0.000 0.519 208 Y N 1.236 121.530 120.300 -0.011 0.000 2.446 208 Y HA 0.228 4.778 4.550 -0.000 0.000 0.345 208 Y C 0.059 175.936 175.900 -0.038 0.000 0.984 208 Y CA -1.335 56.731 58.100 -0.055 0.000 1.058 208 Y CB 1.965 40.405 38.460 -0.034 0.000 1.220 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.287 123.147 119.800 0.100 0.000 2.377 209 Q HA 0.218 4.558 4.340 -0.000 0.000 0.249 209 Q C 0.034 176.169 176.000 0.225 0.000 1.005 209 Q CA -0.351 55.521 55.803 0.115 0.000 0.912 209 Q CB 0.622 29.394 28.738 0.057 0.000 1.223 209 Q HN 0.752 nan 8.270 nan 0.000 0.459 210 M N 1.873 121.651 119.600 0.297 0.000 2.466 210 M HA 0.289 4.769 4.480 -0.000 0.000 0.265 210 M C 0.750 177.261 176.300 0.353 0.000 1.122 210 M CA 0.670 56.142 55.300 0.286 0.000 1.157 210 M CB 0.077 32.852 32.600 0.291 0.000 1.352 210 M HN 0.609 nan 8.290 nan 0.000 0.464 211 G N 0.004 109.066 108.800 0.438 0.000 2.682 211 G HA2 0.687 4.647 3.960 -0.000 0.000 0.290 211 G HA3 0.687 4.647 3.960 -0.000 0.000 0.290 211 G C -1.623 173.472 174.900 0.325 0.000 1.425 211 G CA -0.631 44.659 45.100 0.318 0.000 0.807 211 G HN 0.116 nan 8.290 nan 0.000 0.482 212 I N 0.786 121.505 120.570 0.247 0.000 2.418 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 212 I C 0.111 176.319 176.117 0.152 0.000 1.008 212 I CA -0.989 60.440 61.300 0.214 0.000 1.104 212 I CB 2.221 40.296 38.000 0.126 0.000 1.264 212 I HN 0.194 nan 8.210 nan 0.000 0.438 213 V N 5.116 125.119 119.914 0.149 0.000 2.539 213 V HA -0.059 4.061 4.120 -0.000 0.000 0.300 213 V C 0.901 176.898 176.094 -0.162 0.000 1.019 213 V CA 0.742 62.936 62.300 -0.176 0.000 1.160 213 V CB 0.675 32.485 31.823 -0.021 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 5.042 120.594 115.700 -0.247 0.000 3.142 214 S HA 0.337 4.807 4.470 -0.000 0.000 0.223 214 S C -0.005 174.771 174.600 0.294 0.000 0.939 214 S CA 0.074 58.280 58.200 0.011 0.000 0.826 214 S CB 0.550 63.818 63.200 0.114 0.000 0.823 214 S HN 0.898 nan 8.310 nan 0.000 0.612 215 W N -0.091 121.217 121.300 0.013 0.000 3.005 215 W HA 0.669 5.329 4.660 -0.000 0.000 0.343 215 W C -0.426 176.142 176.519 0.082 0.000 1.243 215 W CA -0.592 56.797 57.345 0.073 0.000 1.186 215 W CB 0.347 29.853 29.460 0.076 0.000 1.453 215 W HN 0.487 nan 8.180 nan 0.000 0.575 216 G N 0.173 109.216 108.800 0.405 0.000 2.706 216 G HA2 0.651 4.611 3.960 -0.000 0.000 0.307 216 G HA3 0.651 4.611 3.960 -0.000 0.000 0.307 216 G C -1.676 173.454 174.900 0.384 0.000 1.307 216 G CA -0.871 44.390 45.100 0.269 0.000 0.790 216 G HN 0.579 nan 8.290 nan 0.000 0.503 220 c N 0.699 119.332 118.600 0.055 0.000 3.158 220 c HA 0.833 5.403 4.570 -0.000 0.000 0.228 220 c C 0.079 174.196 174.090 0.045 0.000 2.110 220 c CA -0.393 55.969 56.329 0.055 0.000 1.407 220 c CB -1.178 41.368 42.510 0.060 0.000 2.635 220 c HN 0.795 nan 8.230 nan 0.000 0.509 221 R N 0.768 121.265 120.500 -0.004 0.000 3.681 221 R HA 0.105 4.444 4.340 -0.000 0.000 0.252 221 R C -2.268 173.997 176.300 -0.058 0.000 1.000 221 R CA -0.322 55.769 56.100 -0.015 0.000 1.056 221 R CB 0.612 30.909 30.300 -0.005 0.000 1.243 221 R HN 0.235 nan 8.270 nan 0.000 0.549 222 D N 1.329 121.704 120.400 -0.042 0.000 2.455 222 D HA 0.289 4.929 4.640 -0.000 0.000 0.241 222 D C 1.288 177.531 176.300 -0.096 0.000 1.138 222 D CA 2.163 56.127 54.000 -0.058 0.000 0.877 222 D CB 0.836 41.627 40.800 -0.016 0.000 1.187 222 D HN 0.781 nan 8.370 nan 0.000 0.451 223 G N 1.209 109.906 108.800 -0.171 0.000 2.159 223 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 223 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 223 G C 0.224 174.920 174.900 -0.340 0.000 0.977 223 G CA 0.107 45.103 45.100 -0.173 0.000 0.652 223 G HN 0.399 nan 8.290 nan 0.000 0.531 224 K N -0.594 119.503 120.400 -0.505 0.000 2.267 224 K HA 0.800 5.120 4.320 -0.000 0.000 0.246 224 K C -0.810 175.339 176.600 -0.752 0.000 0.954 224 K CA -0.711 55.332 56.287 -0.407 0.000 0.824 224 K CB 1.708 34.143 32.500 -0.108 0.000 1.167 224 K HN 0.198 nan 8.250 nan 0.000 0.431 225 Y N -1.494 118.839 120.300 0.055 0.000 2.609 225 Y HA 0.500 5.050 4.550 -0.000 0.000 0.342 225 Y C 0.747 176.569 175.900 -0.130 0.000 1.058 225 Y CA -1.193 56.863 58.100 -0.075 0.000 1.055 225 Y CB 1.894 40.222 38.460 -0.220 0.000 1.292 225 Y HN 0.670 nan 8.280 nan 0.000 0.476 226 G N 0.827 109.614 108.800 -0.022 0.000 2.356 226 G HA2 0.516 4.475 3.960 -0.000 0.000 0.298 226 G HA3 0.516 4.475 3.960 -0.000 0.000 0.298 226 G C -1.577 173.012 174.900 -0.519 0.000 1.145 226 G CA -0.217 44.773 45.100 -0.182 0.000 0.850 226 G HN 0.311 nan 8.290 nan 0.000 0.487 227 F N 0.655 120.118 119.950 -0.811 0.000 2.443 227 F HA 0.556 5.083 4.527 -0.000 0.000 0.335 227 F C -0.402 174.808 175.800 -0.983 0.000 1.104 227 F CA -0.380 57.075 58.000 -0.908 0.000 1.013 227 F CB 2.007 40.059 39.000 -1.581 0.000 1.136 227 F HN 0.331 nan 8.300 nan 0.000 0.470 228 Y N 0.138 120.077 120.300 -0.602 0.000 2.499 228 Y HA 0.407 4.957 4.550 -0.000 0.000 0.347 228 Y C 0.191 175.782 175.900 -0.515 0.000 0.987 228 Y CA -1.282 56.428 58.100 -0.651 0.000 1.044 228 Y CB 1.802 39.513 38.460 -1.249 0.000 1.245 228 Y HN 0.404 nan 8.280 nan 0.000 0.461 229 T N 2.517 117.014 114.554 -0.095 0.000 2.901 229 T HA -0.017 4.333 4.350 -0.000 0.000 0.301 229 T C -0.244 174.513 174.700 0.095 0.000 1.012 229 T CA -0.140 61.980 62.100 0.032 0.000 1.135 229 T CB -0.078 68.832 68.868 0.071 0.000 0.936 229 T HN 0.456 nan 8.240 nan 0.000 0.539 230 H N 4.197 123.346 119.070 0.130 0.000 3.109 230 H HA 0.170 4.726 4.556 -0.000 0.000 0.266 230 H C 1.050 176.516 175.328 0.230 0.000 1.334 230 H CA -0.438 55.782 56.048 0.287 0.000 1.456 230 H CB 0.001 29.926 29.762 0.272 0.000 1.587 230 H HN 0.383 nan 8.280 nan 0.000 0.500 231 V N 5.664 125.792 119.914 0.356 0.000 2.332 231 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 231 V C 2.208 178.500 176.094 0.330 0.000 1.055 231 V CA 1.794 64.278 62.300 0.307 0.000 1.038 231 V CB -0.866 31.120 31.823 0.271 0.000 0.651 231 V HN 0.571 nan 8.190 nan 0.000 0.450 232 F N 0.926 121.079 119.950 0.337 0.000 2.216 232 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 232 F C 2.499 178.417 175.800 0.197 0.000 1.085 232 F CA 1.478 59.628 58.000 0.250 0.000 1.326 232 F CB -0.222 38.910 39.000 0.219 0.000 1.027 232 F HN -0.074 nan 8.300 nan 0.000 0.497 233 R N 0.153 120.710 120.500 0.096 0.000 2.235 233 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 233 R C 1.668 177.903 176.300 -0.108 0.000 1.059 233 R CA 0.755 56.769 56.100 -0.144 0.000 0.997 233 R CB -0.373 29.832 30.300 -0.160 0.000 0.884 233 R HN 0.383 nan 8.270 nan 0.000 0.462 234 L N -0.133 121.092 121.223 0.004 0.000 2.693 234 L HA 0.105 4.445 4.340 -0.000 0.000 0.235 234 L C 2.125 179.088 176.870 0.155 0.000 1.127 234 L CA -0.075 54.843 54.840 0.130 0.000 0.914 234 L CB 0.027 42.205 42.059 0.198 0.000 1.193 234 L HN -0.106 nan 8.230 nan 0.000 0.502 235 K N 1.153 121.521 120.400 -0.053 0.000 2.103 235 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 235 K C 1.868 178.431 176.600 -0.061 0.000 1.048 235 K CA 1.421 57.658 56.287 -0.083 0.000 0.930 235 K CB 0.137 32.471 32.500 -0.277 0.000 0.716 235 K HN 0.259 nan 8.250 nan 0.000 0.444 236 K N -0.800 119.560 120.400 -0.066 0.000 2.057 236 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 236 K C 1.864 178.474 176.600 0.016 0.000 1.049 236 K CA 1.493 57.760 56.287 -0.032 0.000 0.931 236 K CB -0.284 32.204 32.500 -0.020 0.000 0.714 236 K HN 0.209 nan 8.250 nan 0.000 0.440 237 W N 1.471 122.737 121.300 -0.056 0.000 2.363 237 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 237 W C 1.358 177.799 176.519 -0.131 0.000 1.212 237 W CA 1.293 58.584 57.345 -0.090 0.000 1.260 237 W CB -0.151 29.265 29.460 -0.072 0.000 1.131 237 W HN -0.022 nan 8.180 nan 0.000 0.530 238 I N 0.239 120.723 120.570 -0.143 0.000 2.163 238 I HA -0.337 3.833 4.170 -0.000 0.000 0.240 238 I C 2.571 178.403 176.117 -0.475 0.000 1.081 238 I CA 1.762 62.821 61.300 -0.401 0.000 1.353 238 I CB -0.792 37.141 38.000 -0.111 0.000 1.054 238 I HN -0.057 nan 8.210 nan 0.000 0.407 239 Q N 0.710 120.333 119.800 -0.296 0.000 2.077 239 Q HA -0.313 4.027 4.340 -0.000 0.000 0.206 239 Q C 2.092 177.892 176.000 -0.333 0.000 0.989 239 Q CA 2.280 57.918 55.803 -0.276 0.000 0.853 239 Q CB -0.141 28.498 28.738 -0.165 0.000 0.907 239 Q HN 0.239 nan 8.270 nan 0.000 0.418 240 K N -0.200 120.004 120.400 -0.326 0.000 2.001 240 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 240 K C 1.789 178.137 176.600 -0.420 0.000 1.050 240 K CA 1.828 57.929 56.287 -0.311 0.000 0.934 240 K CB -0.537 31.805 32.500 -0.264 0.000 0.718 240 K HN 0.251 nan 8.250 nan 0.000 0.443 241 V N -0.503 119.011 119.914 -0.667 0.000 3.141 241 V HA 0.119 4.238 4.120 -0.000 0.000 0.265 241 V C 1.186 176.871 176.094 -0.683 0.000 1.126 241 V CA 0.590 62.465 62.300 -0.709 0.000 1.141 241 V CB -0.487 30.727 31.823 -1.015 0.000 0.743 241 V HN 0.246 nan 8.190 nan 0.000 0.492 242 I N 0.000 120.144 120.570 -0.710 0.000 2.984 242 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 242 I CA 0.000 60.852 61.300 -0.747 0.000 1.566 242 I CB 0.000 37.501 38.000 -0.832 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494