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 1abj_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 ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.158 176.117 0.069 0.000 1.063 16 I CA 0.000 61.343 61.300 0.072 0.000 1.566 16 I CB 0.000 38.027 38.000 0.045 0.000 1.214 17 V N 6.320 126.282 119.914 0.079 0.000 2.406 17 V HA 0.384 4.501 4.120 -0.006 0.000 0.272 17 V C 0.886 177.023 176.094 0.071 0.000 1.043 17 V CA -0.161 62.181 62.300 0.069 0.000 0.915 17 V CB 1.025 32.890 31.823 0.071 0.000 0.988 17 V HN 0.860 nan 8.190 nan 0.000 0.466 18 E N 2.077 122.310 120.200 0.054 0.000 2.694 18 E HA -0.168 4.178 4.350 -0.006 0.000 0.272 18 E C 0.671 177.304 176.600 0.056 0.000 1.040 18 E CA 0.923 57.354 56.400 0.051 0.000 0.809 18 E CB -1.086 28.650 29.700 0.060 0.000 1.389 18 E HN 0.988 nan 8.360 nan 0.000 0.413 19 G N -0.059 108.771 108.800 0.050 0.000 2.773 19 G HA2 0.682 4.638 3.960 -0.006 0.000 0.186 19 G HA3 0.682 4.638 3.960 -0.006 0.000 0.186 19 G C -0.108 174.809 174.900 0.028 0.000 1.411 19 G CA 0.472 45.598 45.100 0.044 0.000 1.054 19 G HN 0.411 nan 8.290 nan 0.000 0.579 20 S N -1.036 114.674 115.700 0.016 0.000 2.547 20 S HA 0.402 4.869 4.470 -0.006 0.000 0.270 20 S C -1.979 172.624 174.600 0.004 0.000 1.150 20 S CA -0.909 57.299 58.200 0.013 0.000 0.850 20 S CB 1.861 65.071 63.200 0.017 0.000 1.118 20 S HN 0.369 nan 8.310 nan 0.000 0.461 21 D N 1.961 122.369 120.400 0.013 0.000 2.487 21 D HA 0.440 5.076 4.640 -0.006 0.000 0.243 21 D C 0.663 176.989 176.300 0.043 0.000 1.154 21 D CA 0.591 54.607 54.000 0.027 0.000 0.876 21 D CB 0.444 41.273 40.800 0.048 0.000 1.161 21 D HN 0.869 nan 8.370 nan 0.000 0.478 22 A N 3.317 126.169 122.820 0.054 0.000 2.425 22 A HA 0.145 4.461 4.320 -0.006 0.000 0.242 22 A C 0.605 178.218 177.584 0.049 0.000 1.077 22 A CA -0.308 51.743 52.037 0.022 0.000 0.781 22 A CB 0.295 19.275 19.000 -0.034 0.000 1.020 22 A HN 0.548 nan 8.150 nan 0.000 0.494 23 E N 0.552 120.714 120.200 -0.064 0.000 2.349 23 E HA 0.297 4.643 4.350 -0.006 0.000 0.262 23 E C -0.424 176.031 176.600 -0.241 0.000 1.088 23 E CA -0.398 55.934 56.400 -0.113 0.000 0.899 23 E CB 0.805 30.451 29.700 -0.090 0.000 1.044 23 E HN 0.545 nan 8.360 nan 0.000 0.420 24 I N 1.652 122.050 120.570 -0.287 0.000 2.618 24 I HA -0.032 4.134 4.170 -0.006 0.000 0.284 24 I C 1.403 177.422 176.117 -0.164 0.000 1.146 24 I CA 0.721 61.840 61.300 -0.303 0.000 1.425 24 I CB 0.105 37.995 38.000 -0.183 0.000 1.383 24 I HN 0.934 nan 8.210 nan 0.000 0.562 25 G N 5.155 113.884 108.800 -0.119 0.000 2.196 25 G HA2 -0.351 3.605 3.960 -0.006 0.000 0.268 25 G HA3 -0.351 3.605 3.960 -0.006 0.000 0.268 25 G C 0.978 175.691 174.900 -0.312 0.000 0.975 25 G CA 0.655 45.632 45.100 -0.206 0.000 0.648 25 G HN 0.681 nan 8.290 nan 0.000 0.538 26 M N 0.148 119.567 119.600 -0.303 0.000 2.279 26 M HA 0.106 4.583 4.480 -0.006 0.000 0.264 26 M C 1.439 177.389 176.300 -0.584 0.000 1.062 26 M CA 1.933 57.022 55.300 -0.351 0.000 1.099 26 M CB 0.143 32.587 32.600 -0.259 0.000 1.394 26 M HN 0.543 nan 8.290 nan 0.000 0.426 27 S N -0.152 115.136 115.700 -0.687 0.000 2.386 27 S HA 0.319 4.785 4.470 -0.006 0.000 0.152 27 S C -2.256 171.596 174.600 -1.247 0.000 1.511 27 S CA -1.259 56.245 58.200 -1.159 0.000 1.246 27 S CB 0.549 63.347 63.200 -0.669 0.000 1.338 27 S HN 0.068 nan 8.310 nan 0.000 0.409 28 P HA 0.025 nan 4.420 nan 0.000 0.228 28 P C 0.583 177.623 177.300 -0.433 0.000 1.151 28 P CA 0.701 63.385 63.100 -0.692 0.000 0.770 28 P CB -0.366 31.085 31.700 -0.415 0.000 0.786 29 W N -1.753 119.523 121.300 -0.040 0.000 3.177 29 W HA 0.428 5.084 4.660 -0.007 0.000 0.309 29 W C 0.511 177.046 176.519 0.025 0.000 1.224 29 W CA -0.567 56.765 57.345 -0.022 0.000 1.718 29 W CB -1.383 28.054 29.460 -0.038 0.000 1.078 29 W HN -0.209 nan 8.180 nan 0.000 0.618 30 Q N 2.297 122.036 119.800 -0.102 0.000 2.286 30 Q HA 0.262 4.599 4.340 -0.006 0.000 0.290 30 Q C -0.687 175.424 176.000 0.185 0.000 1.049 30 Q CA 0.473 56.306 55.803 0.049 0.000 0.923 30 Q CB 0.796 29.459 28.738 -0.124 0.000 1.183 30 Q HN 0.129 nan 8.270 nan 0.000 0.383 31 V N 5.328 125.398 119.914 0.261 0.000 2.823 31 V HA 0.440 4.556 4.120 -0.006 0.000 0.312 31 V C -0.526 175.789 176.094 0.369 0.000 1.072 31 V CA -0.890 61.576 62.300 0.275 0.000 0.937 31 V CB 2.069 34.020 31.823 0.213 0.000 1.013 31 V HN 0.925 nan 8.190 nan 0.000 0.430 32 M N 4.699 124.483 119.600 0.307 0.000 2.066 32 M HA 0.501 4.977 4.480 -0.006 0.000 0.340 32 M C -1.306 175.115 176.300 0.201 0.000 1.053 32 M CA -0.510 54.943 55.300 0.255 0.000 0.983 32 M CB 0.753 33.329 32.600 -0.040 0.000 1.520 32 M HN 0.560 nan 8.290 nan 0.000 0.428 33 L N 5.380 126.725 121.223 0.204 0.000 2.360 33 L HA 0.324 4.661 4.340 -0.006 0.000 0.276 33 L C -1.236 175.754 176.870 0.201 0.000 1.121 33 L CA 0.193 55.133 54.840 0.166 0.000 0.845 33 L CB 0.551 42.679 42.059 0.114 0.000 1.143 33 L HN 0.687 nan 8.230 nan 0.000 0.452 34 F N 4.054 124.009 119.950 0.008 0.000 2.569 34 F HA 0.439 4.964 4.527 -0.004 0.000 0.312 34 F C 0.339 176.135 175.800 -0.006 0.000 1.109 34 F CA -0.715 57.278 58.000 -0.011 0.000 0.919 34 F CB 1.517 40.497 39.000 -0.034 0.000 1.211 34 F HN 0.394 nan 8.300 nan 0.000 0.446 35 R N 1.258 121.585 120.500 -0.288 0.000 2.811 35 R HA 0.465 4.801 4.340 -0.006 0.000 0.237 35 R C -0.429 175.845 176.300 -0.045 0.000 1.231 35 R CA 0.122 56.119 56.100 -0.173 0.000 1.070 35 R CB 0.372 30.515 30.300 -0.263 0.000 1.126 35 R HN 0.711 nan 8.270 nan 0.000 0.540 36 S N 1.638 117.333 115.700 -0.008 0.000 2.465 36 S HA 0.336 4.802 4.470 -0.006 0.000 0.279 36 S C -2.237 172.343 174.600 -0.033 0.000 1.201 36 S CA -1.414 56.778 58.200 -0.015 0.000 1.053 36 S CB 0.954 64.153 63.200 -0.000 0.000 0.953 36 S HN 0.418 nan 8.310 nan 0.000 0.488 37 P HA 0.141 nan 4.420 nan 0.000 0.266 37 P C -0.709 176.533 177.300 -0.097 0.000 1.195 37 P CA -0.209 62.860 63.100 -0.051 0.000 0.768 37 P CB 0.215 31.882 31.700 -0.055 0.000 0.838 38 Q N 1.909 121.675 119.800 -0.058 0.000 2.276 38 Q HA 0.113 4.449 4.340 -0.006 0.000 0.267 38 Q C 0.272 176.052 176.000 -0.366 0.000 1.135 38 Q CA 0.596 56.344 55.803 -0.091 0.000 0.910 38 Q CB -0.081 28.782 28.738 0.209 0.000 1.271 38 Q HN 0.448 nan 8.270 nan 0.000 0.417 39 E N 1.878 121.574 120.200 -0.840 0.000 2.390 39 E HA 0.387 4.733 4.350 -0.006 0.000 0.277 39 E C -1.284 174.699 176.600 -1.028 0.000 0.939 39 E CA -1.012 54.959 56.400 -0.715 0.000 0.769 39 E CB 1.179 30.683 29.700 -0.325 0.000 1.251 39 E HN 0.357 nan 8.360 nan 0.000 0.450 40 L N 2.953 123.860 121.223 -0.527 0.000 2.360 40 L HA 0.085 4.421 4.340 -0.006 0.000 0.276 40 L C -0.304 176.492 176.870 -0.123 0.000 1.121 40 L CA -0.283 54.431 54.840 -0.209 0.000 0.845 40 L CB 0.477 42.554 42.059 0.029 0.000 1.143 40 L HN 0.691 nan 8.230 nan 0.000 0.452 41 L N 5.141 126.322 121.223 -0.069 0.000 2.262 41 L HA 0.253 4.589 4.340 -0.006 0.000 0.197 41 L C 0.242 177.145 176.870 0.055 0.000 1.073 41 L CA 0.845 55.674 54.840 -0.019 0.000 0.800 41 L CB 0.062 42.096 42.059 -0.041 0.000 0.987 41 L HN 0.655 nan 8.230 nan 0.000 0.470 42 c N -2.711 115.946 118.600 0.095 0.000 3.320 42 c HA 0.714 5.280 4.570 -0.006 0.000 0.335 42 c C 0.460 174.672 174.090 0.203 0.000 1.430 42 c CA -1.043 55.364 56.329 0.129 0.000 1.271 42 c CB 0.913 43.463 42.510 0.067 0.000 1.609 42 c HN 0.424 nan 8.230 nan 0.000 0.457 43 G N -0.080 108.850 108.800 0.216 0.000 2.522 43 G HA2 0.867 4.823 3.960 -0.006 0.000 0.304 43 G HA3 0.867 4.823 3.960 -0.006 0.000 0.304 43 G C -0.726 174.293 174.900 0.198 0.000 1.210 43 G CA 0.365 45.618 45.100 0.256 0.000 0.960 43 G HN 1.746 nan 8.290 nan 0.000 0.497 44 A N -0.925 122.023 122.820 0.214 0.000 2.522 44 A HA 0.758 5.075 4.320 -0.006 0.000 0.291 44 A C -0.435 177.284 177.584 0.226 0.000 1.039 44 A CA 0.148 52.305 52.037 0.200 0.000 0.643 44 A CB 0.780 19.892 19.000 0.187 0.000 1.310 44 A HN 2.158 nan 8.150 nan 0.000 0.436 45 S N -0.368 115.465 115.700 0.222 0.000 2.569 45 S HA 0.704 5.170 4.470 -0.006 0.000 0.280 45 S C -1.090 173.643 174.600 0.223 0.000 1.111 45 S CA -0.643 57.709 58.200 0.254 0.000 0.887 45 S CB 1.487 64.846 63.200 0.264 0.000 1.095 45 S HN 1.878 nan 8.310 nan 0.000 0.476 46 L N 2.928 124.295 121.223 0.241 0.000 2.315 46 L HA 0.500 4.836 4.340 -0.006 0.000 0.283 46 L C 0.413 177.359 176.870 0.127 0.000 1.089 46 L CA -0.137 54.815 54.840 0.186 0.000 0.833 46 L CB 0.179 42.332 42.059 0.157 0.000 1.170 46 L HN 0.811 nan 8.230 nan 0.000 0.442 47 I N 1.811 122.460 120.570 0.131 0.000 3.947 47 I HA 0.486 4.652 4.170 -0.006 0.000 0.327 47 I C 0.050 176.232 176.117 0.108 0.000 1.519 47 I CA 0.170 61.516 61.300 0.076 0.000 1.122 47 I CB -0.103 37.944 38.000 0.077 0.000 1.146 47 I HN 0.613 nan 8.210 nan 0.000 0.442 48 S N 0.779 116.576 115.700 0.161 0.000 2.653 48 S HA 0.095 4.562 4.470 -0.006 0.000 0.264 48 S C -0.788 174.059 174.600 0.411 0.000 1.070 48 S CA 0.002 58.369 58.200 0.279 0.000 0.885 48 S CB 0.523 63.916 63.200 0.320 0.000 1.157 48 S HN 0.320 nan 8.310 nan 0.000 0.479 49 D N -0.323 120.368 120.400 0.486 0.000 2.340 49 D HA 0.310 4.946 4.640 -0.006 0.000 0.217 49 D C 1.090 177.485 176.300 0.158 0.000 1.081 49 D CA -0.173 54.069 54.000 0.404 0.000 0.842 49 D CB 0.031 40.835 40.800 0.007 0.000 0.934 49 D HN 0.305 nan 8.370 nan 0.000 0.511 50 R N -1.027 119.544 120.500 0.119 0.000 2.576 50 R HA 0.191 4.528 4.340 -0.006 0.000 0.237 50 R C -0.630 175.522 176.300 -0.247 0.000 0.917 50 R CA -0.023 56.015 56.100 -0.103 0.000 1.002 50 R CB 0.323 30.499 30.300 -0.206 0.000 1.428 50 R HN 0.095 nan 8.270 nan 0.000 0.603 51 W N 0.601 121.963 121.300 0.103 0.000 2.573 51 W HA 0.555 5.211 4.660 -0.007 0.000 0.326 51 W C -0.359 176.221 176.519 0.100 0.000 1.049 51 W CA -0.687 56.713 57.345 0.092 0.000 1.220 51 W CB 1.771 31.270 29.460 0.066 0.000 1.373 51 W HN -0.416 nan 8.180 nan 0.000 0.507 52 V N 4.637 124.776 119.914 0.374 0.000 2.656 52 V HA 0.462 4.579 4.120 -0.006 0.000 0.307 52 V C -0.947 175.321 176.094 0.290 0.000 1.051 52 V CA -1.110 61.352 62.300 0.271 0.000 0.893 52 V CB 1.651 33.590 31.823 0.193 0.000 0.999 52 V HN 0.363 nan 8.190 nan 0.000 0.426 53 L N 4.086 125.454 121.223 0.241 0.000 2.322 53 L HA 0.909 5.245 4.340 -0.006 0.000 0.281 53 L C -0.122 176.867 176.870 0.198 0.000 1.014 53 L CA 0.851 55.827 54.840 0.225 0.000 0.815 53 L CB 1.960 44.139 42.059 0.201 0.000 1.247 53 L HN 0.851 nan 8.230 nan 0.000 0.421 54 T N 2.860 117.525 114.554 0.184 0.000 2.618 54 T HA 0.835 5.181 4.350 -0.006 0.000 0.293 54 T C -1.419 173.336 174.700 0.091 0.000 1.093 54 T CA -0.052 62.127 62.100 0.132 0.000 1.061 54 T CB 1.149 70.079 68.868 0.104 0.000 1.498 54 T HN 0.882 nan 8.240 nan 0.000 0.494 55 A N 0.481 123.302 122.820 0.002 0.000 2.305 55 A HA 0.753 5.070 4.320 -0.006 0.000 0.322 55 A C 1.417 178.887 177.584 -0.190 0.000 1.187 55 A CA 0.183 52.172 52.037 -0.080 0.000 0.825 55 A CB 0.576 19.477 19.000 -0.165 0.000 1.164 55 A HN 1.202 nan 8.150 nan 0.000 0.498 56 A N 1.570 124.235 122.820 -0.258 0.000 1.948 56 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 56 A C 1.761 179.172 177.584 -0.288 0.000 1.177 56 A CA 1.989 53.778 52.037 -0.415 0.000 0.636 56 A CB -1.060 17.235 19.000 -1.175 0.000 0.815 56 A HN 1.103 nan 8.150 nan 0.000 0.449 57 H N -1.904 117.101 119.070 -0.109 0.000 2.561 57 H HA -0.034 4.518 4.556 -0.006 0.000 0.278 57 H C 1.901 177.268 175.328 0.066 0.000 1.014 57 H CA 1.182 57.299 56.048 0.115 0.000 1.211 57 H CB -0.967 28.921 29.762 0.210 0.000 1.365 57 H HN 0.440 nan 8.280 nan 0.000 0.594 58 c N 1.044 119.452 118.600 -0.321 0.000 2.457 58 c HA 0.142 4.708 4.570 -0.006 0.000 0.278 58 c C 1.625 175.684 174.090 -0.050 0.000 1.309 58 c CA -0.015 56.205 56.329 -0.182 0.000 1.735 58 c CB -0.565 41.840 42.510 -0.176 0.000 1.992 58 c HN 0.332 nan 8.230 nan 0.000 0.493 59 L N 0.216 121.417 121.223 -0.037 0.000 2.365 59 L HA 0.449 4.785 4.340 -0.006 0.000 0.267 59 L C 0.548 177.427 176.870 0.016 0.000 1.033 59 L CA -0.167 54.672 54.840 -0.003 0.000 0.802 59 L CB 0.611 42.674 42.059 0.007 0.000 1.267 59 L HN 0.125 nan 8.230 nan 0.000 0.457 60 T N -3.881 110.667 114.554 -0.010 0.000 2.943 60 T HA 0.284 4.630 4.350 -0.006 0.000 0.284 60 T C 0.702 175.392 174.700 -0.016 0.000 1.015 60 T CA -0.718 61.374 62.100 -0.015 0.000 1.042 60 T CB 1.767 70.626 68.868 -0.016 0.000 1.055 60 T HN 0.556 nan 8.240 nan 0.000 0.500 61 E N 0.989 121.173 120.200 -0.027 0.000 2.200 61 E HA -0.260 4.086 4.350 -0.006 0.000 0.211 61 E C 2.027 178.616 176.600 -0.018 0.000 1.048 61 E CA 1.850 58.232 56.400 -0.030 0.000 0.851 61 E CB -0.300 29.369 29.700 -0.051 0.000 0.747 61 E HN 0.588 nan 8.360 nan 0.000 0.462 62 N N 0.579 119.268 118.700 -0.019 0.000 2.069 62 N HA -0.156 4.580 4.740 -0.006 0.000 0.191 62 N C 1.046 176.553 175.510 -0.004 0.000 1.031 62 N CA 1.534 54.576 53.050 -0.013 0.000 0.852 62 N CB -0.291 38.187 38.487 -0.015 0.000 1.018 62 N HN 0.245 nan 8.380 nan 0.000 0.423 63 D N 0.674 121.071 120.400 -0.005 0.000 2.351 63 D HA -0.043 4.593 4.640 -0.006 0.000 0.216 63 D C 0.495 176.801 176.300 0.011 0.000 0.968 63 D CA 0.641 54.640 54.000 -0.002 0.000 0.899 63 D CB 0.047 40.841 40.800 -0.011 0.000 0.907 63 D HN 0.301 nan 8.370 nan 0.000 0.514 64 L N -1.439 119.796 121.223 0.020 0.000 2.303 64 L HA 0.521 4.857 4.340 -0.006 0.000 0.256 64 L C -0.478 176.429 176.870 0.062 0.000 1.034 64 L CA -1.225 53.644 54.840 0.048 0.000 0.832 64 L CB 0.816 42.903 42.059 0.048 0.000 1.403 64 L HN -0.352 nan 8.230 nan 0.000 0.419 65 L N 0.402 121.691 121.223 0.109 0.000 2.331 65 L HA 0.823 5.160 4.340 -0.006 0.000 0.268 65 L C -0.575 176.362 176.870 0.112 0.000 1.015 65 L CA -0.702 54.204 54.840 0.110 0.000 0.807 65 L CB 2.044 44.208 42.059 0.176 0.000 1.293 65 L HN 0.454 nan 8.230 nan 0.000 0.451 66 V N 1.816 121.776 119.914 0.077 0.000 2.711 66 V HA 0.524 4.641 4.120 -0.006 0.000 0.304 66 V C -1.020 175.102 176.094 0.045 0.000 1.097 66 V CA -0.661 61.687 62.300 0.080 0.000 0.906 66 V CB 2.382 34.255 31.823 0.083 0.000 1.015 66 V HN 0.714 nan 8.190 nan 0.000 0.427 67 R N 6.046 126.571 120.500 0.041 0.000 2.409 67 R HA 0.722 5.059 4.340 -0.006 0.000 0.313 67 R C -1.349 174.980 176.300 0.048 0.000 0.953 67 R CA -0.541 55.554 56.100 -0.008 0.000 0.849 67 R CB 2.102 32.325 30.300 -0.128 0.000 1.171 67 R HN 0.551 nan 8.270 nan 0.000 0.458 68 I N 0.621 121.223 120.570 0.053 0.000 2.530 68 I HA 0.469 4.635 4.170 -0.006 0.000 0.297 68 I C 1.060 177.218 176.117 0.068 0.000 1.011 68 I CA -0.254 61.102 61.300 0.093 0.000 1.107 68 I CB 2.151 40.218 38.000 0.111 0.000 1.285 68 I HN 0.875 nan 8.210 nan 0.000 0.436 69 G N 3.340 112.195 108.800 0.092 0.000 2.176 69 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.232 69 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.232 69 G C 0.198 175.122 174.900 0.041 0.000 0.986 69 G CA -0.515 44.630 45.100 0.075 0.000 0.643 69 G HN 0.527 nan 8.290 nan 0.000 0.522 70 K N -0.530 119.924 120.400 0.090 0.000 2.202 70 K HA 0.524 4.840 4.320 -0.006 0.000 0.264 70 K C 0.714 177.539 176.600 0.376 0.000 1.010 70 K CA 0.024 56.372 56.287 0.103 0.000 0.940 70 K CB 1.356 33.824 32.500 -0.053 0.000 0.983 70 K HN 0.337 nan 8.250 nan 0.000 0.475 71 H N 0.089 119.275 119.070 0.192 0.000 2.027 71 H HA 0.074 4.627 4.556 -0.006 0.000 0.209 71 H C 0.079 175.608 175.328 0.336 0.000 0.903 71 H CA 0.339 56.524 56.048 0.228 0.000 1.078 71 H CB 0.114 29.912 29.762 0.059 0.000 1.248 71 H HN 0.515 nan 8.280 nan 0.000 0.432 72 S N 0.599 116.336 115.700 0.063 0.000 2.549 72 S HA 0.072 4.539 4.470 -0.006 0.000 0.283 72 S C 1.429 175.959 174.600 -0.117 0.000 1.320 72 S CA -0.051 58.120 58.200 -0.047 0.000 1.058 72 S CB 0.755 63.919 63.200 -0.059 0.000 0.882 72 S HN 0.538 nan 8.310 nan 0.000 0.498 73 R N 2.575 122.982 120.500 -0.154 0.000 2.075 73 R HA 0.013 4.349 4.340 -0.006 0.000 0.226 73 R C 2.052 178.170 176.300 -0.303 0.000 1.114 73 R CA 1.715 57.552 56.100 -0.438 0.000 0.972 73 R CB -0.581 29.641 30.300 -0.130 0.000 0.869 73 R HN 0.708 nan 8.270 nan 0.000 0.437 74 T N -0.466 113.999 114.554 -0.147 0.000 3.021 74 T HA 0.196 4.542 4.350 -0.006 0.000 0.245 74 T C -0.082 174.576 174.700 -0.071 0.000 1.028 74 T CA 0.243 62.298 62.100 -0.074 0.000 1.139 74 T CB 0.254 69.103 68.868 -0.031 0.000 0.884 74 T HN -0.045 nan 8.240 nan 0.000 0.457 75 R N 0.839 121.293 120.500 -0.077 0.000 2.312 75 R HA 0.476 4.813 4.340 -0.006 0.000 0.311 75 R C -0.545 175.700 176.300 -0.093 0.000 1.004 75 R CA -0.863 55.207 56.100 -0.050 0.000 0.902 75 R CB 0.072 30.352 30.300 -0.033 0.000 1.073 75 R HN 0.271 nan 8.270 nan 0.000 0.457 76 Y N 1.504 121.731 120.300 -0.123 0.000 2.227 76 Y HA -0.042 4.504 4.550 -0.006 0.000 0.405 76 Y C 1.331 177.171 175.900 -0.100 0.000 1.290 76 Y CA 0.779 58.802 58.100 -0.128 0.000 1.892 76 Y CB 0.491 38.884 38.460 -0.111 0.000 1.626 76 Y HN 0.598 nan 8.280 nan 0.000 0.700 77 R N -0.638 119.571 120.500 -0.485 0.000 4.019 77 R HA 0.271 4.608 4.340 -0.006 0.000 0.140 77 R C 0.807 177.046 176.300 -0.102 0.000 1.486 77 R CA 0.472 56.507 56.100 -0.109 0.000 1.119 77 R CB -0.095 30.277 30.300 0.119 0.000 1.357 77 R HN 0.747 nan 8.270 nan 0.000 0.449 78 N N 0.632 119.275 118.700 -0.096 0.000 2.268 78 N HA 0.157 4.893 4.740 -0.006 0.000 0.204 78 N C 0.664 176.119 175.510 -0.091 0.000 1.124 78 N CA -0.103 52.912 53.050 -0.058 0.000 0.838 78 N CB 0.625 39.104 38.487 -0.013 0.000 0.994 78 N HN 0.216 nan 8.380 nan 0.000 0.489 79 I N 0.344 120.798 120.570 -0.194 0.000 2.726 79 I HA -0.009 4.157 4.170 -0.006 0.000 0.243 79 I C 1.277 177.300 176.117 -0.156 0.000 1.082 79 I CA 0.603 61.749 61.300 -0.257 0.000 1.447 79 I CB -0.979 36.738 38.000 -0.472 0.000 1.250 79 I HN 0.243 nan 8.210 nan 0.000 0.453 80 E N 3.027 123.088 120.200 -0.231 0.000 2.373 80 E HA 0.201 4.547 4.350 -0.006 0.000 0.263 80 E C -0.930 175.623 176.600 -0.078 0.000 1.073 80 E CA -0.295 56.003 56.400 -0.169 0.000 0.894 80 E CB 1.080 30.621 29.700 -0.264 0.000 1.008 80 E HN -0.022 nan 8.360 nan 0.000 0.420 81 K N 2.585 122.974 120.400 -0.019 0.000 2.471 81 K HA 0.432 4.748 4.320 -0.006 0.000 0.252 81 K C -1.017 175.598 176.600 0.024 0.000 0.938 81 K CA -0.423 55.879 56.287 0.026 0.000 0.796 81 K CB 1.666 34.195 32.500 0.048 0.000 1.161 81 K HN 0.497 nan 8.250 nan 0.000 0.425 82 I N 2.357 122.948 120.570 0.034 0.000 2.312 82 I HA 0.341 4.508 4.170 -0.006 0.000 0.290 82 I C -0.267 175.861 176.117 0.019 0.000 1.008 82 I CA -0.422 60.889 61.300 0.018 0.000 1.226 82 I CB 1.449 39.457 38.000 0.013 0.000 1.371 82 I HN 0.394 nan 8.210 nan 0.000 0.468 83 S N 6.696 122.409 115.700 0.021 0.000 2.607 83 S HA 0.689 5.156 4.470 -0.006 0.000 0.303 83 S C -0.369 174.238 174.600 0.011 0.000 1.086 83 S CA -0.881 57.328 58.200 0.015 0.000 0.995 83 S CB 2.244 65.456 63.200 0.020 0.000 1.084 83 S HN 0.467 nan 8.310 nan 0.000 0.507 84 M N 1.760 121.358 119.600 -0.004 0.000 2.537 84 M HA 0.501 4.977 4.480 -0.006 0.000 0.324 84 M C -1.221 175.063 176.300 -0.027 0.000 1.187 84 M CA -0.612 54.682 55.300 -0.009 0.000 0.993 84 M CB 1.153 33.745 32.600 -0.013 0.000 1.666 84 M HN 0.408 nan 8.290 nan 0.000 0.461 85 L N 1.032 122.237 121.223 -0.029 0.000 2.325 85 L HA 0.300 4.637 4.340 -0.006 0.000 0.279 85 L C 1.055 177.881 176.870 -0.074 0.000 1.054 85 L CA -0.022 54.786 54.840 -0.053 0.000 0.804 85 L CB 1.268 43.306 42.059 -0.034 0.000 1.200 85 L HN 0.821 nan 8.230 nan 0.000 0.436 86 E N 1.496 121.630 120.200 -0.110 0.000 2.079 86 E HA 0.041 4.388 4.350 -0.006 0.000 0.191 86 E C -0.006 176.512 176.600 -0.137 0.000 0.961 86 E CA 0.536 56.865 56.400 -0.118 0.000 0.823 86 E CB 0.682 30.297 29.700 -0.141 0.000 0.789 86 E HN 0.418 nan 8.360 nan 0.000 0.459 87 K N -0.202 120.094 120.400 -0.173 0.000 2.512 87 K HA 0.507 4.824 4.320 -0.006 0.000 0.263 87 K C -1.712 174.743 176.600 -0.242 0.000 0.966 87 K CA -0.506 55.621 56.287 -0.267 0.000 0.851 87 K CB 1.728 34.005 32.500 -0.372 0.000 1.395 87 K HN -0.017 nan 8.250 nan 0.000 0.440 88 I N 3.215 123.576 120.570 -0.349 0.000 2.478 88 I HA 0.341 4.508 4.170 -0.006 0.000 0.287 88 I C -1.384 174.559 176.117 -0.290 0.000 1.042 88 I CA -0.724 60.475 61.300 -0.169 0.000 1.067 88 I CB 1.393 39.365 38.000 -0.047 0.000 1.233 88 I HN 0.515 nan 8.210 nan 0.000 0.431 89 Y N 6.655 127.098 120.300 0.239 0.000 2.338 89 Y HA 0.560 5.106 4.550 -0.006 0.000 0.328 89 Y C -0.137 176.048 175.900 0.476 0.000 0.965 89 Y CA -0.629 57.659 58.100 0.312 0.000 1.208 89 Y CB 1.267 39.865 38.460 0.230 0.000 1.132 89 Y HN 0.326 nan 8.280 nan 0.000 0.469 90 I N 3.344 124.235 120.570 0.535 0.000 2.392 90 I HA 0.174 4.340 4.170 -0.006 0.000 0.295 90 I C 0.307 176.599 176.117 0.293 0.000 0.985 90 I CA -0.952 60.566 61.300 0.363 0.000 1.221 90 I CB 0.881 39.005 38.000 0.207 0.000 1.366 90 I HN 0.585 nan 8.210 nan 0.000 0.467 91 H N 8.639 127.549 119.070 -0.266 0.000 3.157 91 H HA 0.010 4.562 4.556 -0.006 0.000 0.299 91 H C -1.655 173.537 175.328 -0.226 0.000 0.961 91 H CA -0.930 54.612 56.048 -0.844 0.000 1.428 91 H CB 1.170 30.388 29.762 -0.906 0.000 1.459 91 H HN 0.356 nan 8.280 nan 0.000 0.566 92 P HA -0.108 nan 4.420 nan 0.000 0.221 92 P C 0.484 177.873 177.300 0.149 0.000 1.145 92 P CA 1.334 64.466 63.100 0.054 0.000 0.795 92 P CB 0.255 31.960 31.700 0.007 0.000 0.775 93 R N -1.742 118.953 120.500 0.326 0.000 2.700 93 R HA 0.146 4.483 4.340 -0.006 0.000 0.399 93 R C -0.147 176.169 176.300 0.027 0.000 1.115 93 R CA -0.719 55.464 56.100 0.139 0.000 1.058 93 R CB -0.153 30.194 30.300 0.078 0.000 1.389 93 R HN 0.115 nan 8.270 nan 0.000 0.582 94 Y N 1.854 122.127 120.300 -0.045 0.000 2.569 94 Y HA 0.048 4.594 4.550 -0.006 0.000 0.332 94 Y C -0.140 175.707 175.900 -0.087 0.000 1.120 94 Y CA -0.782 57.280 58.100 -0.064 0.000 1.416 94 Y CB 0.216 38.709 38.460 0.055 0.000 1.210 94 Y HN -0.062 nan 8.280 nan 0.000 0.528 95 N N 8.506 126.977 118.700 -0.381 0.000 2.801 95 N HA 0.041 4.778 4.740 -0.006 0.000 0.235 95 N C -0.246 174.832 175.510 -0.720 0.000 1.069 95 N CA -0.704 51.999 53.050 -0.579 0.000 0.946 95 N CB -0.194 38.089 38.487 -0.340 0.000 1.212 95 N HN 0.819 nan 8.380 nan 0.000 0.509 96 W N 3.697 124.475 121.300 -0.869 0.000 2.979 96 W HA 0.160 4.816 4.660 -0.007 0.000 0.425 96 W C 0.846 177.159 176.519 -0.344 0.000 0.884 96 W CA -0.601 56.343 57.345 -0.668 0.000 2.044 96 W CB -0.578 28.568 29.460 -0.524 0.000 0.872 96 W HN 0.547 nan 8.180 nan 0.000 0.759 97 E N 3.441 123.454 120.200 -0.313 0.000 2.063 97 E HA -0.351 3.995 4.350 -0.006 0.000 0.221 97 E C 1.373 177.786 176.600 -0.312 0.000 1.052 97 E CA 2.812 59.054 56.400 -0.263 0.000 0.891 97 E CB -0.333 29.218 29.700 -0.249 0.000 0.792 97 E HN 0.352 nan 8.360 nan 0.000 0.482 98 N N -0.085 118.416 118.700 -0.331 0.000 2.204 98 N HA 0.032 4.768 4.740 -0.006 0.000 0.219 98 N C -0.030 175.223 175.510 -0.427 0.000 1.151 98 N CA -0.041 52.740 53.050 -0.449 0.000 0.867 98 N CB 0.649 38.925 38.487 -0.352 0.000 1.043 98 N HN 0.276 nan 8.380 nan 0.000 0.516 99 L N 0.856 121.916 121.223 -0.272 0.000 3.608 99 L HA -0.209 4.128 4.340 -0.006 0.000 0.422 99 L C -0.700 176.233 176.870 0.104 0.000 1.260 99 L CA 0.095 54.913 54.840 -0.036 0.000 0.889 99 L CB -2.271 39.774 42.059 -0.024 0.000 1.821 99 L HN 0.375 nan 8.230 nan 0.000 0.884 100 D N 1.523 121.918 120.400 -0.008 0.000 2.371 100 D HA 0.432 5.068 4.640 -0.006 0.000 0.256 100 D C 0.648 176.981 176.300 0.056 0.000 1.193 100 D CA 0.233 54.246 54.000 0.022 0.000 0.881 100 D CB 0.292 41.051 40.800 -0.069 0.000 1.143 100 D HN 0.276 nan 8.370 nan 0.000 0.473 101 R N 2.483 123.014 120.500 0.052 0.000 3.157 101 R HA -0.170 4.166 4.340 -0.006 0.000 0.259 101 R C -1.029 175.325 176.300 0.091 0.000 1.018 101 R CA 0.235 56.300 56.100 -0.059 0.000 0.678 101 R CB -1.782 28.321 30.300 -0.328 0.000 1.225 101 R HN 0.474 nan 8.270 nan 0.000 0.408 102 D N 1.660 122.154 120.400 0.158 0.000 2.631 102 D HA 0.392 5.029 4.640 -0.006 0.000 0.227 102 D C -0.256 176.061 176.300 0.029 0.000 1.146 102 D CA -0.063 54.014 54.000 0.128 0.000 1.009 102 D CB 0.217 41.219 40.800 0.336 0.000 1.057 102 D HN 0.413 nan 8.370 nan 0.000 0.509 103 I N 0.806 121.337 120.570 -0.065 0.000 2.802 103 I HA 0.733 4.900 4.170 -0.006 0.000 0.298 103 I C -1.736 174.439 176.117 0.097 0.000 1.176 103 I CA -0.665 60.668 61.300 0.056 0.000 1.025 103 I CB 1.810 39.890 38.000 0.132 0.000 1.243 103 I HN 0.245 nan 8.210 nan 0.000 0.424 104 A N 6.743 129.717 122.820 0.258 0.000 2.604 104 A HA 0.811 5.127 4.320 -0.006 0.000 0.295 104 A C -2.182 175.650 177.584 0.413 0.000 1.067 104 A CA -0.504 51.758 52.037 0.376 0.000 0.683 104 A CB 1.655 20.767 19.000 0.187 0.000 1.281 104 A HN 0.608 nan 8.150 nan 0.000 0.407 105 L N 1.048 122.553 121.223 0.471 0.000 2.381 105 L HA 0.726 5.062 4.340 -0.006 0.000 0.268 105 L C -0.607 176.559 176.870 0.494 0.000 0.997 105 L CA -0.343 54.768 54.840 0.452 0.000 0.818 105 L CB 2.179 44.442 42.059 0.340 0.000 1.310 105 L HN 0.777 nan 8.230 nan 0.000 0.416 106 M N 3.447 123.308 119.600 0.435 0.000 2.197 106 M HA 0.408 4.884 4.480 -0.006 0.000 0.301 106 M C -1.142 175.194 176.300 0.059 0.000 0.987 106 M CA -0.678 54.751 55.300 0.215 0.000 0.921 106 M CB 2.220 34.902 32.600 0.137 0.000 1.569 106 M HN 0.396 nan 8.290 nan 0.000 0.431 107 K N 3.605 123.831 120.400 -0.290 0.000 2.274 107 K HA 0.714 5.030 4.320 -0.006 0.000 0.262 107 K C -1.028 175.348 176.600 -0.374 0.000 0.961 107 K CA -0.735 55.082 56.287 -0.783 0.000 0.833 107 K CB 1.518 33.016 32.500 -1.670 0.000 1.102 107 K HN 0.640 nan 8.250 nan 0.000 0.436 108 L N 3.379 124.434 121.223 -0.280 0.000 2.461 108 L HA 0.046 4.382 4.340 -0.006 0.000 0.272 108 L C 1.382 178.159 176.870 -0.155 0.000 1.197 108 L CA -0.666 54.084 54.840 -0.150 0.000 0.836 108 L CB 0.259 42.264 42.059 -0.090 0.000 1.105 108 L HN 0.718 nan 8.230 nan 0.000 0.477 109 K N 1.822 122.161 120.400 -0.103 0.000 2.034 109 K HA -0.167 4.149 4.320 -0.006 0.000 0.214 109 K C 0.203 176.755 176.600 -0.080 0.000 1.051 109 K CA 1.794 58.030 56.287 -0.085 0.000 0.931 109 K CB -0.257 32.209 32.500 -0.057 0.000 0.715 109 K HN 0.554 nan 8.250 nan 0.000 0.446 110 K N -0.451 119.909 120.400 -0.066 0.000 2.477 110 K HA 0.385 4.701 4.320 -0.006 0.000 0.255 110 K C -2.728 173.840 176.600 -0.054 0.000 0.952 110 K CA -2.120 54.133 56.287 -0.057 0.000 0.826 110 K CB 0.931 33.406 32.500 -0.041 0.000 1.331 110 K HN -0.236 nan 8.250 nan 0.000 0.437 111 P HA 0.031 nan 4.420 nan 0.000 0.271 111 P C -0.596 176.682 177.300 -0.037 0.000 1.244 111 P CA -0.576 62.495 63.100 -0.049 0.000 0.793 111 P CB 0.512 32.169 31.700 -0.072 0.000 0.984 112 V N -0.255 119.647 119.914 -0.020 0.000 2.994 112 V HA 0.705 4.821 4.120 -0.006 0.000 0.318 112 V C -0.491 175.511 176.094 -0.153 0.000 1.085 112 V CA -0.903 61.403 62.300 0.011 0.000 0.998 112 V CB 1.767 33.677 31.823 0.144 0.000 1.063 112 V HN 0.727 nan 8.190 nan 0.000 0.447 113 A N 3.381 126.149 122.820 -0.087 0.000 2.318 113 A HA 0.795 5.112 4.320 -0.006 0.000 0.324 113 A C -0.854 176.798 177.584 0.113 0.000 1.170 113 A CA -0.435 51.496 52.037 -0.177 0.000 0.810 113 A CB 0.439 19.397 19.000 -0.070 0.000 1.198 113 A HN 0.543 nan 8.150 nan 0.000 0.484 114 F N 1.762 121.742 119.950 0.050 0.000 2.459 114 F HA 0.525 5.049 4.527 -0.006 0.000 0.346 114 F C 1.316 177.170 175.800 0.090 0.000 1.128 114 F CA -0.137 57.911 58.000 0.079 0.000 1.268 114 F CB 0.778 39.822 39.000 0.072 0.000 1.161 114 F HN 0.744 nan 8.300 nan 0.000 0.583 115 S N -0.268 115.609 115.700 0.296 0.000 2.843 115 S HA 0.351 4.817 4.470 -0.006 0.000 0.301 115 S C 0.108 174.729 174.600 0.034 0.000 1.206 115 S CA -0.743 57.551 58.200 0.157 0.000 0.875 115 S CB 1.174 64.479 63.200 0.175 0.000 1.248 115 S HN 0.313 nan 8.310 nan 0.000 0.555 116 D N 0.086 120.395 120.400 -0.152 0.000 2.263 116 D HA 0.037 4.673 4.640 -0.006 0.000 0.208 116 D C 0.594 176.457 176.300 -0.729 0.000 0.971 116 D CA 1.573 55.260 54.000 -0.522 0.000 0.867 116 D CB -0.312 40.032 40.800 -0.761 0.000 0.929 116 D HN 0.611 nan 8.370 nan 0.000 0.492 117 Y N -0.849 119.437 120.300 -0.025 0.000 2.481 117 Y HA 0.378 4.924 4.550 -0.006 0.000 0.247 117 Y C 0.451 176.330 175.900 -0.035 0.000 1.151 117 Y CA -0.303 57.760 58.100 -0.060 0.000 1.238 117 Y CB 0.810 39.238 38.460 -0.053 0.000 1.179 117 Y HN -0.197 nan 8.280 nan 0.000 0.524 118 I N 0.590 121.234 120.570 0.124 0.000 2.503 118 I HA 0.332 4.499 4.170 -0.006 0.000 0.282 118 I C -1.429 174.742 176.117 0.090 0.000 1.059 118 I CA -0.494 60.882 61.300 0.126 0.000 1.081 118 I CB 1.478 39.604 38.000 0.210 0.000 1.210 118 I HN 0.044 nan 8.210 nan 0.000 0.450 119 H N 6.704 125.685 119.070 -0.148 0.000 3.128 119 H HA 0.384 4.936 4.556 -0.006 0.000 0.336 119 H C -2.882 172.401 175.328 -0.075 0.000 1.026 119 H CA -0.897 54.996 56.048 -0.258 0.000 1.376 119 H CB 2.938 32.657 29.762 -0.071 0.000 1.882 119 H HN 0.226 nan 8.280 nan 0.000 0.479 120 P HA 0.078 nan 4.420 nan 0.000 0.272 120 P C -0.658 176.632 177.300 -0.017 0.000 1.240 120 P CA -0.313 62.659 63.100 -0.214 0.000 0.791 120 P CB 1.182 32.675 31.700 -0.346 0.000 0.978 121 V N 1.540 121.350 119.914 -0.174 0.000 2.732 121 V HA 0.313 4.430 4.120 -0.006 0.000 0.310 121 V C -0.220 175.664 176.094 -0.350 0.000 1.053 121 V CA -0.592 61.369 62.300 -0.566 0.000 0.957 121 V CB 1.454 32.574 31.823 -1.171 0.000 1.018 121 V HN 0.672 nan 8.190 nan 0.000 0.452 122 C N 5.302 124.341 119.300 -0.434 0.000 2.520 122 C HA 0.506 4.963 4.460 -0.006 0.000 0.376 122 C C 0.222 175.102 174.990 -0.183 0.000 1.268 122 C CA -0.791 57.990 59.018 -0.395 0.000 2.414 122 C CB 0.204 27.395 27.740 -0.915 0.000 2.521 122 C HN 0.741 nan 8.230 nan 0.000 0.618 123 L N 3.246 124.459 121.223 -0.017 0.000 2.322 123 L HA 0.421 4.757 4.340 -0.006 0.000 0.279 123 L C -1.996 175.077 176.870 0.339 0.000 1.036 123 L CA -1.371 53.554 54.840 0.143 0.000 0.807 123 L CB 1.531 43.648 42.059 0.096 0.000 1.226 123 L HN 0.428 nan 8.230 nan 0.000 0.433 124 P HA 0.146 nan 4.420 nan 0.000 0.276 124 P C -1.455 176.066 177.300 0.369 0.000 1.244 124 P CA -0.492 62.826 63.100 0.364 0.000 0.801 124 P CB 0.691 32.489 31.700 0.163 0.000 1.006 125 D N 1.155 121.653 120.400 0.163 0.000 2.478 125 D HA 0.199 4.835 4.640 -0.006 0.000 0.263 125 D C 1.029 177.175 176.300 -0.256 0.000 1.153 125 D CA -0.649 53.465 54.000 0.190 0.000 1.038 125 D CB 1.305 42.170 40.800 0.108 0.000 1.120 125 D HN 0.222 nan 8.370 nan 0.000 0.564 126 R N -0.320 120.076 120.500 -0.173 0.000 2.083 126 R HA -0.188 4.149 4.340 -0.006 0.000 0.237 126 R C 1.973 178.007 176.300 -0.442 0.000 1.137 126 R CA 1.586 57.401 56.100 -0.476 0.000 0.951 126 R CB -0.430 29.875 30.300 0.008 0.000 0.851 126 R HN 0.515 nan 8.270 nan 0.000 0.434 127 E N 0.941 120.994 120.200 -0.245 0.000 2.023 127 E HA -0.087 4.260 4.350 -0.006 0.000 0.196 127 E C 0.120 176.571 176.600 -0.248 0.000 1.003 127 E CA 1.193 57.477 56.400 -0.193 0.000 0.809 127 E CB -0.265 29.360 29.700 -0.124 0.000 0.755 127 E HN 0.019 nan 8.360 nan 0.000 0.449 128 T N 1.741 116.118 114.554 -0.295 0.000 2.751 128 T HA 0.158 4.504 4.350 -0.006 0.000 0.279 128 T C 0.655 175.128 174.700 -0.377 0.000 0.941 128 T CA 0.772 62.646 62.100 -0.376 0.000 1.192 128 T CB -0.226 68.322 68.868 -0.533 0.000 0.883 128 T HN 0.343 nan 8.240 nan 0.000 0.534 129 L N 2.108 123.296 121.223 -0.059 0.000 2.462 129 L HA -0.158 4.178 4.340 -0.006 0.000 0.463 129 L C 0.563 177.439 176.870 0.011 0.000 0.716 129 L CA 0.574 55.443 54.840 0.048 0.000 2.997 129 L CB -1.065 40.944 42.059 -0.083 0.000 0.811 129 L HN 0.514 nan 8.230 nan 0.000 0.710 130 L N 2.681 123.814 121.223 -0.150 0.000 2.399 130 L HA 0.218 4.554 4.340 -0.006 0.000 0.257 130 L C 0.327 177.028 176.870 -0.282 0.000 1.236 130 L CA 0.524 55.214 54.840 -0.250 0.000 1.144 130 L CB 0.165 42.038 42.059 -0.310 0.000 1.379 130 L HN 0.207 nan 8.230 nan 0.000 0.414 131 Q N 1.415 120.986 119.800 -0.381 0.000 2.353 131 Q HA 0.596 4.933 4.340 -0.006 0.000 0.268 131 Q C -0.209 175.473 176.000 -0.530 0.000 1.045 131 Q CA -0.790 54.643 55.803 -0.617 0.000 0.811 131 Q CB 2.861 30.917 28.738 -1.137 0.000 1.305 131 Q HN 0.565 nan 8.270 nan 0.000 0.447 132 A N 0.843 123.439 122.820 -0.372 0.000 2.520 132 A HA 0.432 4.748 4.320 -0.006 0.000 0.235 132 A C 1.240 178.708 177.584 -0.193 0.000 1.065 132 A CA 1.065 52.960 52.037 -0.237 0.000 0.764 132 A CB -0.490 18.404 19.000 -0.178 0.000 1.002 132 A HN 1.076 nan 8.150 nan 0.000 0.502 133 G N -0.254 108.504 108.800 -0.071 0.000 2.267 133 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.257 133 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.257 133 G C 0.133 175.150 174.900 0.195 0.000 0.998 133 G CA 0.603 45.729 45.100 0.043 0.000 0.620 133 G HN 0.801 nan 8.290 nan 0.000 0.529 134 Y N 2.174 122.436 120.300 -0.063 0.000 2.465 134 Y HA 0.442 4.988 4.550 -0.006 0.000 0.331 134 Y C 1.279 177.167 175.900 -0.019 0.000 1.102 134 Y CA -0.837 57.231 58.100 -0.053 0.000 1.358 134 Y CB 0.550 38.962 38.460 -0.080 0.000 1.213 134 Y HN 0.130 nan 8.280 nan 0.000 0.525 135 K N 2.341 122.810 120.400 0.115 0.000 2.249 135 K HA 0.519 4.835 4.320 -0.006 0.000 0.280 135 K C 0.512 177.147 176.600 0.059 0.000 1.033 135 K CA -0.294 56.041 56.287 0.079 0.000 0.946 135 K CB 1.069 33.585 32.500 0.028 0.000 1.005 135 K HN 0.864 nan 8.250 nan 0.000 0.469 136 G N 1.440 110.259 108.800 0.031 0.000 3.016 136 G HA2 0.528 4.484 3.960 -0.006 0.000 0.270 136 G HA3 0.528 4.484 3.960 -0.006 0.000 0.270 136 G C -1.228 173.264 174.900 -0.681 0.000 1.352 136 G CA -0.570 44.173 45.100 -0.595 0.000 1.060 136 G HN 0.534 nan 8.290 nan 0.000 0.538 137 R N -1.019 118.962 120.500 -0.863 0.000 2.673 137 R HA 0.621 4.957 4.340 -0.006 0.000 0.281 137 R C -1.710 174.392 176.300 -0.330 0.000 0.991 137 R CA -0.444 55.430 56.100 -0.378 0.000 0.896 137 R CB 2.262 32.497 30.300 -0.109 0.000 1.201 137 R HN 0.374 nan 8.270 nan 0.000 0.457 138 V N 1.918 121.769 119.914 -0.106 0.000 2.769 138 V HA 0.591 4.707 4.120 -0.006 0.000 0.312 138 V C -0.255 175.845 176.094 0.010 0.000 1.061 138 V CA -0.784 61.538 62.300 0.037 0.000 0.931 138 V CB 1.925 33.880 31.823 0.220 0.000 1.010 138 V HN 0.989 nan 8.190 nan 0.000 0.433 139 T N -0.127 114.431 114.554 0.007 0.000 2.900 139 T HA 0.960 5.306 4.350 -0.006 0.000 0.295 139 T C -0.186 174.448 174.700 -0.110 0.000 1.044 139 T CA -0.262 61.780 62.100 -0.098 0.000 0.995 139 T CB 2.072 70.841 68.868 -0.165 0.000 1.072 139 T HN 1.520 nan 8.240 nan 0.000 0.473 140 G N -0.201 108.451 108.800 -0.246 0.000 2.349 140 G HA2 0.451 4.408 3.960 -0.006 0.000 0.294 140 G HA3 0.451 4.408 3.960 -0.006 0.000 0.294 140 G C -1.407 173.300 174.900 -0.321 0.000 1.380 140 G CA -0.805 44.168 45.100 -0.210 0.000 0.811 140 G HN 0.653 nan 8.290 nan 0.000 0.519 141 W N 0.765 122.105 121.300 0.066 0.000 2.684 141 W HA 0.375 5.031 4.660 -0.007 0.000 0.381 141 W C 0.996 177.551 176.519 0.061 0.000 0.975 141 W CA -0.181 57.196 57.345 0.053 0.000 1.789 141 W CB 0.993 30.486 29.460 0.055 0.000 1.161 141 W HN 0.833 nan 8.180 nan 0.000 0.564 142 G N 1.361 110.299 108.800 0.231 0.000 2.611 142 G HA2 0.018 3.974 3.960 -0.006 0.000 0.273 142 G HA3 0.018 3.974 3.960 -0.006 0.000 0.273 142 G C 0.203 175.190 174.900 0.144 0.000 1.305 142 G CA -0.420 44.787 45.100 0.179 0.000 1.010 142 G HN -0.135 nan 8.290 nan 0.000 0.509 143 N N -0.286 118.490 118.700 0.128 0.000 2.357 143 N HA -0.022 4.715 4.740 -0.006 0.000 0.257 143 N C 1.376 176.938 175.510 0.086 0.000 1.250 143 N CA 0.038 53.151 53.050 0.105 0.000 0.862 143 N CB 0.939 39.497 38.487 0.117 0.000 1.066 143 N HN 0.353 nan 8.380 nan 0.000 0.468 144 L N 0.981 122.244 121.223 0.066 0.000 2.492 144 L HA 0.016 4.352 4.340 -0.006 0.000 0.223 144 L C 0.420 177.312 176.870 0.036 0.000 1.132 144 L CA 0.691 55.561 54.840 0.050 0.000 0.850 144 L CB -0.416 41.668 42.059 0.041 0.000 0.966 144 L HN 0.590 nan 8.230 nan 0.000 0.454 145 K N -1.980 118.438 120.400 0.030 0.000 2.617 145 K HA 0.308 4.625 4.320 -0.006 0.000 0.293 145 K C -1.048 175.542 176.600 -0.016 0.000 1.034 145 K CA -0.834 55.452 56.287 -0.002 0.000 0.884 145 K CB 0.656 33.135 32.500 -0.036 0.000 1.541 145 K HN -0.194 nan 8.250 nan 0.000 0.409 146 E N 0.834 120.977 120.200 -0.094 0.000 1.944 146 E HA 0.040 4.387 4.350 -0.006 0.000 0.272 146 E C -0.326 175.984 176.600 -0.483 0.000 1.195 146 E CA -0.037 56.204 56.400 -0.265 0.000 0.926 146 E CB 0.385 29.827 29.700 -0.430 0.000 1.051 146 E HN 0.482 nan 8.360 nan 0.000 0.404 147 T N 2.467 116.859 114.554 -0.270 0.000 3.085 147 T HA -0.045 4.301 4.350 -0.006 0.000 0.263 147 T C 0.801 175.438 174.700 -0.105 0.000 1.127 147 T CA 0.336 62.357 62.100 -0.131 0.000 1.103 147 T CB 0.034 68.933 68.868 0.052 0.000 0.921 147 T HN 0.606 nan 8.240 nan 0.000 0.510 148 W N 3.690 125.003 121.300 0.022 0.000 3.433 148 W HA 0.285 4.942 4.660 -0.005 0.000 0.376 148 W C -0.007 176.521 176.519 0.015 0.000 1.160 148 W CA -1.065 56.291 57.345 0.018 0.000 1.832 148 W CB -1.175 28.296 29.460 0.019 0.000 1.011 148 W HN 0.248 nan 8.180 nan 0.000 0.766 149 K N 0.190 120.593 120.400 0.004 0.000 2.542 149 K HA 0.174 4.490 4.320 -0.006 0.000 0.276 149 K C 1.221 177.830 176.600 0.014 0.000 0.963 149 K CA 0.983 57.276 56.287 0.010 0.000 0.975 149 K CB 0.320 32.829 32.500 0.016 0.000 0.901 149 K HN 0.005 nan 8.250 nan 0.000 0.506 150 G N 1.119 109.931 108.800 0.020 0.000 2.887 150 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.211 150 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.211 150 G C -0.310 174.619 174.900 0.049 0.000 1.152 150 G CA 0.004 45.120 45.100 0.027 0.000 0.769 150 G HN 0.754 nan 8.290 nan 0.000 0.541 151 Q N 0.068 119.900 119.800 0.054 0.000 2.353 151 Q HA 0.428 4.765 4.340 -0.006 0.000 0.275 151 Q C -3.376 172.671 176.000 0.079 0.000 1.029 151 Q CA -2.201 53.650 55.803 0.079 0.000 0.848 151 Q CB 2.452 31.244 28.738 0.090 0.000 1.390 151 Q HN -0.078 nan 8.270 nan 0.000 0.401 152 P HA 0.061 nan 4.420 nan 0.000 0.276 152 P C 0.206 177.575 177.300 0.115 0.000 1.244 152 P CA -0.276 62.882 63.100 0.097 0.000 0.801 152 P CB 1.406 33.171 31.700 0.109 0.000 1.006 153 S N 0.506 116.248 115.700 0.070 0.000 2.439 153 S HA 0.095 4.562 4.470 -0.006 0.000 0.224 153 S C 0.733 175.357 174.600 0.039 0.000 1.029 153 S CA 0.439 58.664 58.200 0.043 0.000 0.946 153 S CB -0.067 63.140 63.200 0.012 0.000 0.797 153 S HN 0.265 nan 8.310 nan 0.000 0.504 154 V N 0.927 120.853 119.914 0.020 0.000 3.164 154 V HA 0.540 4.657 4.120 -0.006 0.000 0.313 154 V C -0.726 175.348 176.094 -0.033 0.000 1.188 154 V CA -1.139 61.089 62.300 -0.121 0.000 1.058 154 V CB 1.814 33.377 31.823 -0.432 0.000 1.110 154 V HN 0.424 nan 8.190 nan 0.000 0.453 155 L N 2.438 123.548 121.223 -0.189 0.000 2.453 155 L HA 0.295 4.631 4.340 -0.006 0.000 0.272 155 L C -0.041 176.681 176.870 -0.247 0.000 1.182 155 L CA 0.629 55.184 54.840 -0.474 0.000 0.858 155 L CB 0.479 42.213 42.059 -0.540 0.000 1.120 155 L HN 0.581 nan 8.230 nan 0.000 0.474 156 Q N 3.422 123.045 119.800 -0.295 0.000 2.230 156 Q HA 0.527 4.863 4.340 -0.006 0.000 0.253 156 Q C -1.110 174.813 176.000 -0.128 0.000 0.919 156 Q CA -0.318 55.404 55.803 -0.135 0.000 0.908 156 Q CB 2.103 30.799 28.738 -0.070 0.000 1.245 156 Q HN 0.552 nan 8.270 nan 0.000 0.437 157 V N 2.645 122.519 119.914 -0.066 0.000 2.638 157 V HA 0.699 4.816 4.120 -0.006 0.000 0.306 157 V C -1.374 174.719 176.094 -0.003 0.000 1.052 157 V CA -0.669 61.599 62.300 -0.052 0.000 0.885 157 V CB 2.201 33.982 31.823 -0.070 0.000 0.999 157 V HN 0.522 nan 8.190 nan 0.000 0.424 158 V N 6.673 126.597 119.914 0.017 0.000 2.789 158 V HA 0.678 4.794 4.120 -0.006 0.000 0.311 158 V C -0.984 175.135 176.094 0.042 0.000 1.073 158 V CA -0.712 61.622 62.300 0.058 0.000 0.921 158 V CB 2.620 34.499 31.823 0.094 0.000 1.009 158 V HN 0.965 nan 8.190 nan 0.000 0.426 159 N N 6.774 125.514 118.700 0.065 0.000 2.469 159 N HA 0.563 5.299 4.740 -0.006 0.000 0.253 159 N C -1.198 174.353 175.510 0.068 0.000 0.970 159 N CA -0.168 52.906 53.050 0.040 0.000 0.940 159 N CB 1.868 40.391 38.487 0.059 0.000 1.128 159 N HN 0.509 nan 8.380 nan 0.000 0.503 160 L N 2.741 123.978 121.223 0.023 0.000 2.362 160 L HA 0.572 4.908 4.340 -0.006 0.000 0.271 160 L C -2.361 174.506 176.870 -0.005 0.000 1.002 160 L CA -2.059 52.755 54.840 -0.042 0.000 0.818 160 L CB 2.738 44.868 42.059 0.119 0.000 1.298 160 L HN 0.174 nan 8.230 nan 0.000 0.420 161 P HA 0.285 nan 4.420 nan 0.000 0.277 161 P C -0.543 176.736 177.300 -0.035 0.000 1.240 161 P CA -0.273 62.782 63.100 -0.076 0.000 0.798 161 P CB 0.910 32.518 31.700 -0.154 0.000 0.979 162 I N 1.188 121.744 120.570 -0.024 0.000 2.638 162 I HA 0.134 4.300 4.170 -0.006 0.000 0.286 162 I C 0.394 176.427 176.117 -0.141 0.000 1.088 162 I CA -0.183 61.045 61.300 -0.119 0.000 1.397 162 I CB 0.707 38.588 38.000 -0.198 0.000 1.414 162 I HN 0.003 nan 8.210 nan 0.000 0.566 163 V N 4.576 124.377 119.914 -0.189 0.000 2.667 163 V HA 0.236 4.353 4.120 -0.006 0.000 0.308 163 V C -0.482 175.482 176.094 -0.217 0.000 1.048 163 V CA -0.935 61.216 62.300 -0.249 0.000 0.928 163 V CB 1.838 33.383 31.823 -0.464 0.000 1.004 163 V HN 0.615 nan 8.190 nan 0.000 0.444 164 E N 3.520 123.608 120.200 -0.187 0.000 2.415 164 E HA 0.123 4.469 4.350 -0.006 0.000 0.260 164 E C 1.104 177.626 176.600 -0.129 0.000 1.016 164 E CA 0.049 56.367 56.400 -0.136 0.000 0.924 164 E CB -0.013 29.625 29.700 -0.103 0.000 0.961 164 E HN 0.368 nan 8.360 nan 0.000 0.459 165 R N 3.900 124.350 120.500 -0.083 0.000 2.165 165 R HA -0.210 4.126 4.340 -0.006 0.000 0.254 165 R C -0.863 175.427 176.300 -0.017 0.000 1.153 165 R CA 1.939 58.018 56.100 -0.034 0.000 0.971 165 R CB -1.583 28.718 30.300 0.002 0.000 0.878 165 R HN 0.485 nan 8.270 nan 0.000 0.449 166 P HA -0.079 nan 4.420 nan 0.000 0.216 166 P C 1.709 179.005 177.300 -0.007 0.000 1.153 166 P CA 0.977 64.075 63.100 -0.005 0.000 0.848 166 P CB -0.154 31.540 31.700 -0.010 0.000 0.787 167 V N 0.166 120.045 119.914 -0.059 0.000 2.255 167 V HA -0.301 3.816 4.120 -0.006 0.000 0.247 167 V C 2.744 178.785 176.094 -0.087 0.000 1.051 167 V CA 2.278 64.522 62.300 -0.092 0.000 1.018 167 V CB -1.638 30.067 31.823 -0.196 0.000 0.641 167 V HN 0.174 nan 8.190 nan 0.000 0.445 168 c N -0.411 118.097 118.600 -0.152 0.000 2.398 168 c HA -0.212 4.354 4.570 -0.006 0.000 0.276 168 c C 2.780 177.006 174.090 0.226 0.000 1.222 168 c CA 1.363 57.664 56.329 -0.046 0.000 1.746 168 c CB -1.048 41.401 42.510 -0.102 0.000 2.039 168 c HN 0.550 nan 8.230 nan 0.000 0.470 169 K N 0.583 121.075 120.400 0.154 0.000 2.032 169 K HA -0.192 4.124 4.320 -0.006 0.000 0.209 169 K C 1.367 178.057 176.600 0.150 0.000 1.048 169 K CA 1.970 58.355 56.287 0.163 0.000 0.927 169 K CB -0.322 32.236 32.500 0.097 0.000 0.712 169 K HN 0.437 nan 8.250 nan 0.000 0.441 170 D N -0.332 120.141 120.400 0.121 0.000 2.289 170 D HA -0.068 4.569 4.640 -0.006 0.000 0.207 170 D C 1.735 178.127 176.300 0.153 0.000 0.966 170 D CA 0.869 54.936 54.000 0.112 0.000 0.868 170 D CB 0.055 40.902 40.800 0.079 0.000 0.943 170 D HN 0.261 nan 8.370 nan 0.000 0.514 171 S N -1.096 114.733 115.700 0.215 0.000 2.547 171 S HA -0.027 4.440 4.470 -0.006 0.000 0.235 171 S C 0.928 175.687 174.600 0.265 0.000 0.980 171 S CA 0.369 58.739 58.200 0.284 0.000 0.941 171 S CB 0.008 63.489 63.200 0.468 0.000 0.763 171 S HN 0.109 nan 8.310 nan 0.000 0.532 172 T N -0.530 114.165 114.554 0.234 0.000 2.889 172 T HA 0.528 4.875 4.350 -0.006 0.000 0.315 172 T C -0.242 174.524 174.700 0.109 0.000 1.291 172 T CA -0.779 61.435 62.100 0.190 0.000 1.028 172 T CB 1.625 70.657 68.868 0.272 0.000 1.235 172 T HN 0.024 nan 8.240 nan 0.000 0.491 173 R N 1.980 122.514 120.500 0.057 0.000 2.313 173 R HA 0.393 4.730 4.340 -0.006 0.000 0.199 173 R C 0.555 176.833 176.300 -0.036 0.000 0.958 173 R CA 0.190 56.297 56.100 0.012 0.000 1.047 173 R CB -0.214 30.085 30.300 -0.002 0.000 0.955 173 R HN 0.569 nan 8.270 nan 0.000 0.481 174 I N 1.503 122.039 120.570 -0.057 0.000 2.496 174 I HA 0.057 4.224 4.170 -0.006 0.000 0.285 174 I C 0.602 176.651 176.117 -0.112 0.000 1.080 174 I CA -0.444 60.746 61.300 -0.183 0.000 1.404 174 I CB 0.823 38.553 38.000 -0.450 0.000 1.403 174 I HN 0.024 nan 8.210 nan 0.000 0.539 175 R N 6.163 126.581 120.500 -0.136 0.000 2.446 175 R HA 0.147 4.483 4.340 -0.006 0.000 0.325 175 R C -0.431 175.847 176.300 -0.037 0.000 0.997 175 R CA -0.386 55.670 56.100 -0.074 0.000 1.010 175 R CB 0.132 30.378 30.300 -0.091 0.000 0.946 175 R HN 0.392 nan 8.270 nan 0.000 0.422 176 I N 3.095 123.695 120.570 0.051 0.000 3.021 176 I HA 0.294 4.460 4.170 -0.006 0.000 0.303 176 I C 1.080 177.262 176.117 0.107 0.000 1.044 176 I CA -0.126 61.260 61.300 0.143 0.000 1.266 176 I CB 1.231 39.381 38.000 0.251 0.000 1.447 176 I HN 0.847 nan 8.210 nan 0.000 0.593 177 T N -1.660 112.976 114.554 0.136 0.000 2.731 177 T HA 0.345 4.691 4.350 -0.006 0.000 0.300 177 T C 0.260 175.013 174.700 0.089 0.000 1.283 177 T CA -0.597 61.551 62.100 0.081 0.000 1.005 177 T CB 1.276 70.169 68.868 0.042 0.000 1.420 177 T HN 0.369 nan 8.240 nan 0.000 0.503 178 D N 0.545 120.965 120.400 0.034 0.000 2.219 178 D HA -0.022 4.614 4.640 -0.006 0.000 0.205 178 D C 1.392 177.676 176.300 -0.028 0.000 0.970 178 D CA 0.901 54.894 54.000 -0.012 0.000 0.851 178 D CB -0.193 40.579 40.800 -0.047 0.000 0.943 178 D HN 0.491 nan 8.370 nan 0.000 0.488 179 N N -0.088 118.629 118.700 0.029 0.000 2.575 179 N HA -0.008 4.728 4.740 -0.006 0.000 0.192 179 N C 0.367 176.013 175.510 0.227 0.000 1.200 179 N CA 0.414 53.519 53.050 0.092 0.000 0.897 179 N CB 0.215 38.727 38.487 0.042 0.000 0.990 179 N HN 0.338 nan 8.380 nan 0.000 0.449 180 M N -0.107 119.647 119.600 0.257 0.000 2.690 180 M HA 0.491 4.967 4.480 -0.006 0.000 0.302 180 M C -1.232 175.294 176.300 0.377 0.000 1.234 180 M CA -1.086 54.395 55.300 0.301 0.000 0.853 180 M CB 2.590 35.406 32.600 0.360 0.000 1.748 180 M HN -0.047 nan 8.290 nan 0.000 0.469 181 F N 0.220 120.265 119.950 0.158 0.000 2.628 181 F HA 0.744 5.268 4.527 -0.005 0.000 0.309 181 F C -1.257 174.390 175.800 -0.256 0.000 1.108 181 F CA -1.628 56.347 58.000 -0.041 0.000 0.971 181 F CB 0.536 39.495 39.000 -0.068 0.000 1.279 181 F HN 0.817 nan 8.300 nan 0.000 0.441 182 c N 2.770 121.152 118.600 -0.362 0.000 2.454 182 c HA 1.036 5.602 4.570 -0.006 0.000 0.336 182 c C -0.401 173.526 174.090 -0.271 0.000 1.189 182 c CA 0.179 56.035 56.329 -0.788 0.000 1.877 182 c CB 0.525 42.036 42.510 -1.665 0.000 2.348 182 c HN 1.672 nan 8.230 nan 0.000 0.508 183 A N 2.243 125.007 122.820 -0.093 0.000 2.520 183 A HA 0.718 5.035 4.320 -0.006 0.000 0.298 183 A C -1.254 176.428 177.584 0.162 0.000 1.051 183 A CA -0.527 51.507 52.037 -0.005 0.000 0.690 183 A CB 0.536 19.477 19.000 -0.098 0.000 1.281 183 A HN 0.913 nan 8.150 nan 0.000 0.402 184 Y N 0.910 121.329 120.300 0.198 0.000 2.511 184 Y HA 0.189 4.735 4.550 -0.006 0.000 0.347 184 Y C 1.575 177.605 175.900 0.217 0.000 1.257 184 Y CA 0.628 58.832 58.100 0.173 0.000 1.469 184 Y CB 0.739 39.260 38.460 0.101 0.000 1.353 184 Y HN 0.792 nan 8.280 nan 0.000 0.617 185 K N 0.498 121.136 120.400 0.396 0.000 2.356 185 K HA 0.062 4.379 4.320 -0.006 0.000 0.195 185 K C -0.184 176.528 176.600 0.186 0.000 1.037 185 K CA 0.095 56.561 56.287 0.298 0.000 1.014 185 K CB 0.108 32.755 32.500 0.245 0.000 0.815 185 K HN 0.524 nan 8.250 nan 0.000 0.507 186 K N 0.701 120.893 120.400 -0.346 0.000 5.218 186 K HA -0.269 4.047 4.320 -0.006 0.000 0.568 186 K C -0.542 175.845 176.600 -0.355 0.000 2.569 186 K CA 1.089 57.030 56.287 -0.578 0.000 2.017 186 K CB 0.049 31.719 32.500 -1.383 0.000 2.153 186 K HN 0.165 nan 8.250 nan 0.000 0.446 187 R N -0.113 120.308 120.500 -0.132 0.000 3.018 187 R HA 0.811 5.147 4.340 -0.006 0.000 0.243 187 R C -0.213 176.214 176.300 0.212 0.000 1.315 187 R CA -0.747 55.406 56.100 0.087 0.000 1.039 187 R CB 2.072 32.400 30.300 0.046 0.000 1.315 187 R HN 0.838 nan 8.270 nan 0.000 0.492 188 G N 0.522 109.436 108.800 0.191 0.000 2.335 188 G HA2 0.274 4.230 3.960 -0.006 0.000 0.592 188 G HA3 0.274 4.230 3.960 -0.006 0.000 0.592 188 G C -1.964 173.040 174.900 0.173 0.000 1.442 188 G CA -0.453 44.760 45.100 0.187 0.000 0.976 188 G HN 0.634 nan 8.290 nan 0.000 0.652 189 D N -1.148 119.343 120.400 0.151 0.000 2.913 189 D HA 0.702 5.338 4.640 -0.006 0.000 0.293 189 D C 0.094 176.482 176.300 0.147 0.000 1.238 189 D CA 0.710 54.802 54.000 0.152 0.000 0.738 189 D CB 0.970 41.837 40.800 0.113 0.000 1.254 189 D HN 1.437 nan 8.370 nan 0.000 0.429 190 A N -0.215 122.695 122.820 0.150 0.000 2.248 190 A HA 0.840 5.156 4.320 -0.006 0.000 0.316 190 A C -0.161 177.485 177.584 0.104 0.000 1.101 190 A CA -0.169 51.945 52.037 0.129 0.000 0.875 190 A CB 1.045 20.123 19.000 0.129 0.000 1.207 190 A HN 0.675 nan 8.150 nan 0.000 0.504 191 c N -1.662 117.004 118.600 0.110 0.000 3.311 191 c HA 0.592 5.158 4.570 -0.006 0.000 0.366 191 c C -0.490 173.682 174.090 0.138 0.000 1.694 191 c CA -0.450 55.955 56.329 0.126 0.000 1.244 191 c CB 0.968 43.555 42.510 0.128 0.000 2.038 191 c HN 1.013 nan 8.230 nan 0.000 0.436 192 E N 0.171 120.466 120.200 0.158 0.000 2.442 192 E HA 0.388 4.735 4.350 -0.006 0.000 0.262 192 E C 0.966 177.658 176.600 0.153 0.000 1.004 192 E CA 2.071 58.568 56.400 0.160 0.000 0.928 192 E CB 0.144 29.953 29.700 0.181 0.000 0.937 192 E HN 1.216 nan 8.360 nan 0.000 0.446 193 G N 3.045 111.938 108.800 0.155 0.000 2.199 193 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.254 193 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.254 193 G C 0.728 175.731 174.900 0.173 0.000 0.982 193 G CA 0.364 45.557 45.100 0.156 0.000 0.632 193 G HN 0.582 nan 8.290 nan 0.000 0.529 194 D N 0.887 121.385 120.400 0.163 0.000 2.240 194 D HA 0.139 4.775 4.640 -0.006 0.000 0.206 194 D C 1.643 178.036 176.300 0.154 0.000 0.963 194 D CA 0.926 55.019 54.000 0.154 0.000 0.863 194 D CB -0.214 40.666 40.800 0.133 0.000 0.973 194 D HN 0.440 nan 8.370 nan 0.000 0.501 195 S N -0.336 115.464 115.700 0.166 0.000 2.558 195 S HA 0.229 4.696 4.470 -0.006 0.000 0.297 195 S C 1.641 176.300 174.600 0.099 0.000 1.283 195 S CA 0.802 59.093 58.200 0.151 0.000 1.044 195 S CB 0.652 63.965 63.200 0.189 0.000 0.789 195 S HN 0.503 nan 8.310 nan 0.000 0.500 196 G N 1.593 110.450 108.800 0.094 0.000 2.320 196 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.242 196 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.242 196 G C 0.464 175.462 174.900 0.164 0.000 1.033 196 G CA 0.082 45.246 45.100 0.107 0.000 0.620 196 G HN 1.281 nan 8.290 nan 0.000 0.517 197 G N 1.573 110.480 108.800 0.177 0.000 2.554 197 G HA2 0.493 4.450 3.960 -0.006 0.000 0.238 197 G HA3 0.493 4.450 3.960 -0.006 0.000 0.238 197 G C -1.872 173.173 174.900 0.242 0.000 1.259 197 G CA 0.124 45.341 45.100 0.196 0.000 0.843 197 G HN 0.400 nan 8.290 nan 0.000 0.582 198 P HA 0.251 nan 4.420 nan 0.000 0.281 198 P C -1.048 176.432 177.300 0.299 0.000 1.249 198 P CA -0.535 62.723 63.100 0.262 0.000 0.810 198 P CB 1.054 32.889 31.700 0.225 0.000 1.008 199 F N 3.934 123.992 119.950 0.179 0.000 2.325 199 F HA 0.372 4.895 4.527 -0.006 0.000 0.369 199 F C -0.484 175.391 175.800 0.125 0.000 1.095 199 F CA -0.874 57.194 58.000 0.114 0.000 1.082 199 F CB 0.433 39.421 39.000 -0.021 0.000 1.289 199 F HN 0.106 nan 8.300 nan 0.000 0.462 200 V N 4.451 124.304 119.914 -0.102 0.000 2.713 200 V HA 0.712 4.828 4.120 -0.006 0.000 0.307 200 V C -0.544 175.598 176.094 0.081 0.000 1.052 200 V CA -0.821 61.521 62.300 0.071 0.000 0.967 200 V CB 1.917 33.833 31.823 0.154 0.000 1.019 200 V HN 0.756 nan 8.190 nan 0.000 0.459 201 M N 2.927 122.658 119.600 0.217 0.000 2.446 201 M HA 0.544 5.021 4.480 -0.006 0.000 0.294 201 M C -0.842 175.387 176.300 -0.119 0.000 1.158 201 M CA -0.571 54.765 55.300 0.060 0.000 0.899 201 M CB 2.625 35.222 32.600 -0.004 0.000 1.687 201 M HN 0.791 nan 8.290 nan 0.000 0.455 202 K N 0.949 121.030 120.400 -0.532 0.000 2.156 202 K HA 0.487 4.803 4.320 -0.006 0.000 0.271 202 K C -0.055 176.283 176.600 -0.437 0.000 0.995 202 K CA -0.195 55.562 56.287 -0.883 0.000 0.890 202 K CB 1.856 33.415 32.500 -1.568 0.000 1.073 202 K HN 0.749 nan 8.250 nan 0.000 0.454 203 S N 2.662 118.178 115.700 -0.306 0.000 3.320 203 S HA -0.059 4.407 4.470 -0.006 0.000 0.185 203 S C 0.403 174.885 174.600 -0.197 0.000 1.028 203 S CA 0.635 58.707 58.200 -0.213 0.000 1.641 203 S CB -0.399 62.720 63.200 -0.135 0.000 0.630 203 S HN 1.007 nan 8.310 nan 0.000 0.555 204 N N 1.741 120.419 118.700 -0.036 0.000 2.244 204 N HA -0.390 4.346 4.740 -0.006 0.000 0.237 204 N C 0.173 175.671 175.510 -0.020 0.000 1.246 204 N CA 1.106 54.153 53.050 -0.004 0.000 0.797 204 N CB -2.056 36.456 38.487 0.043 0.000 1.197 204 N HN 0.883 nan 8.380 nan 0.000 0.608 205 N N -0.991 117.666 118.700 -0.072 0.000 2.701 205 N HA -0.291 4.445 4.740 -0.006 0.000 0.250 205 N C -0.998 174.437 175.510 -0.126 0.000 1.046 205 N CA 0.639 53.616 53.050 -0.122 0.000 0.733 205 N CB -0.725 37.715 38.487 -0.077 0.000 0.973 205 N HN 0.530 nan 8.380 nan 0.000 0.541 206 R N -0.231 120.208 120.500 -0.102 0.000 2.589 206 R HA 0.326 4.663 4.340 -0.006 0.000 0.293 206 R C -0.861 175.366 176.300 -0.121 0.000 0.963 206 R CA -0.624 55.442 56.100 -0.056 0.000 0.905 206 R CB 0.732 31.027 30.300 -0.008 0.000 1.144 206 R HN 0.190 nan 8.270 nan 0.000 0.459 207 W N 2.295 123.565 121.300 -0.049 0.000 2.316 207 W HA 0.272 4.928 4.660 -0.006 0.000 0.311 207 W C -0.412 175.968 176.519 -0.231 0.000 1.217 207 W CA 0.035 57.326 57.345 -0.089 0.000 1.199 207 W CB 0.543 29.869 29.460 -0.223 0.000 1.202 207 W HN 0.393 nan 8.180 nan 0.000 0.528 208 Y N 0.782 121.087 120.300 0.008 0.000 2.536 208 Y HA 0.245 4.792 4.550 -0.006 0.000 0.347 208 Y C -0.025 175.855 175.900 -0.033 0.000 1.000 208 Y CA -1.689 56.379 58.100 -0.054 0.000 1.051 208 Y CB 1.788 40.225 38.460 -0.038 0.000 1.259 208 Y HN 0.300 nan 8.280 nan 0.000 0.468 209 Q N 3.034 122.893 119.800 0.099 0.000 2.377 209 Q HA 0.254 4.590 4.340 -0.006 0.000 0.249 209 Q C -0.008 176.115 176.000 0.205 0.000 1.005 209 Q CA -0.340 55.532 55.803 0.116 0.000 0.912 209 Q CB 0.581 29.358 28.738 0.064 0.000 1.223 209 Q HN 0.758 nan 8.270 nan 0.000 0.459 210 M N 1.752 121.507 119.600 0.259 0.000 2.447 210 M HA 0.278 4.755 4.480 -0.006 0.000 0.266 210 M C 0.818 177.319 176.300 0.335 0.000 1.120 210 M CA 0.564 55.995 55.300 0.220 0.000 1.166 210 M CB -0.019 32.662 32.600 0.134 0.000 1.349 210 M HN 0.541 nan 8.290 nan 0.000 0.463 211 G N 0.683 109.772 108.800 0.482 0.000 2.642 211 G HA2 0.714 4.670 3.960 -0.006 0.000 0.293 211 G HA3 0.714 4.670 3.960 -0.006 0.000 0.293 211 G C -1.442 173.689 174.900 0.385 0.000 1.341 211 G CA -0.607 44.759 45.100 0.444 0.000 0.916 211 G HN 0.142 nan 8.290 nan 0.000 0.474 212 I N 0.871 121.631 120.570 0.317 0.000 2.389 212 I HA 0.251 4.417 4.170 -0.006 0.000 0.288 212 I C 0.116 176.382 176.117 0.248 0.000 0.999 212 I CA -0.961 60.505 61.300 0.276 0.000 1.129 212 I CB 2.141 40.263 38.000 0.204 0.000 1.288 212 I HN 0.125 nan 8.210 nan 0.000 0.444 213 V N 5.087 125.148 119.914 0.245 0.000 2.557 213 V HA -0.041 4.076 4.120 -0.006 0.000 0.301 213 V C 0.897 177.001 176.094 0.016 0.000 1.026 213 V CA 0.695 62.978 62.300 -0.028 0.000 1.137 213 V CB 0.887 32.736 31.823 0.043 0.000 0.917 213 V HN 0.985 nan 8.190 nan 0.000 0.484 214 S N 4.806 120.437 115.700 -0.115 0.000 2.998 214 S HA 0.341 4.808 4.470 -0.006 0.000 0.208 214 S C 0.065 174.798 174.600 0.221 0.000 0.876 214 S CA 0.044 58.331 58.200 0.145 0.000 0.836 214 S CB 0.448 63.697 63.200 0.082 0.000 0.817 214 S HN 0.883 nan 8.310 nan 0.000 0.631 215 W N -0.126 121.127 121.300 -0.078 0.000 3.003 215 W HA 0.664 5.322 4.660 -0.004 0.000 0.362 215 W C -0.386 176.112 176.519 -0.035 0.000 1.213 215 W CA -0.532 56.749 57.345 -0.106 0.000 1.157 215 W CB 0.385 29.747 29.460 -0.164 0.000 1.493 215 W HN 0.624 nan 8.180 nan 0.000 0.589 216 G N 0.176 109.202 108.800 0.377 0.000 2.328 216 G HA2 0.410 4.366 3.960 -0.006 0.000 0.295 216 G HA3 0.410 4.366 3.960 -0.006 0.000 0.295 216 G C -2.118 172.946 174.900 0.273 0.000 1.413 216 G CA -0.881 44.364 45.100 0.242 0.000 0.817 216 G HN 0.531 nan 8.290 nan 0.000 0.546 220 c N 0.521 119.238 118.600 0.194 0.000 3.327 220 c HA 0.837 5.403 4.570 -0.006 0.000 0.192 220 c C 0.080 174.219 174.090 0.083 0.000 1.603 220 c CA -0.610 55.797 56.329 0.129 0.000 1.222 220 c CB -1.232 41.357 42.510 0.132 0.000 1.981 220 c HN 0.682 nan 8.230 nan 0.000 0.563 221 R N 0.353 120.860 120.500 0.012 0.000 4.106 221 R HA 0.117 4.453 4.340 -0.006 0.000 0.252 221 R C -2.165 174.106 176.300 -0.048 0.000 0.977 221 R CA -0.645 55.457 56.100 0.003 0.000 1.118 221 R CB 0.588 30.910 30.300 0.037 0.000 1.237 221 R HN 0.262 nan 8.270 nan 0.000 0.587 222 D N 0.655 121.040 120.400 -0.026 0.000 2.424 222 D HA 0.240 4.877 4.640 -0.006 0.000 0.244 222 D C 1.306 177.573 176.300 -0.056 0.000 1.134 222 D CA 1.907 55.883 54.000 -0.039 0.000 0.881 222 D CB 1.113 41.912 40.800 -0.002 0.000 1.191 222 D HN 0.769 nan 8.370 nan 0.000 0.445 223 G N 1.518 110.254 108.800 -0.106 0.000 2.143 223 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.248 223 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.248 223 G C 0.288 175.127 174.900 -0.103 0.000 0.991 223 G CA 0.222 45.292 45.100 -0.050 0.000 0.689 223 G HN 0.391 nan 8.290 nan 0.000 0.522 224 K N -0.989 119.195 120.400 -0.360 0.000 2.395 224 K HA 0.815 5.131 4.320 -0.006 0.000 0.247 224 K C -0.868 175.229 176.600 -0.839 0.000 0.973 224 K CA -0.738 55.385 56.287 -0.273 0.000 0.828 224 K CB 1.786 34.253 32.500 -0.055 0.000 1.272 224 K HN 0.182 nan 8.250 nan 0.000 0.439 225 Y N -1.601 118.745 120.300 0.077 0.000 2.562 225 Y HA 0.449 4.995 4.550 -0.006 0.000 0.345 225 Y C 0.684 176.542 175.900 -0.070 0.000 1.045 225 Y CA -1.170 56.910 58.100 -0.034 0.000 1.028 225 Y CB 1.908 40.252 38.460 -0.193 0.000 1.297 225 Y HN 0.683 nan 8.280 nan 0.000 0.463 226 G N 0.772 109.598 108.800 0.045 0.000 2.476 226 G HA2 0.488 4.444 3.960 -0.006 0.000 0.269 226 G HA3 0.488 4.444 3.960 -0.006 0.000 0.269 226 G C -1.562 173.095 174.900 -0.405 0.000 1.195 226 G CA -0.173 44.854 45.100 -0.122 0.000 0.843 226 G HN 0.311 nan 8.290 nan 0.000 0.545 227 F N -0.120 119.323 119.950 -0.845 0.000 2.482 227 F HA 0.497 5.021 4.527 -0.005 0.000 0.331 227 F C -0.628 174.514 175.800 -1.098 0.000 1.115 227 F CA -0.602 56.809 58.000 -0.980 0.000 0.955 227 F CB 2.149 40.233 39.000 -1.526 0.000 1.136 227 F HN 0.314 nan 8.300 nan 0.000 0.452 228 Y N 0.409 120.376 120.300 -0.555 0.000 2.409 228 Y HA 0.414 4.961 4.550 -0.005 0.000 0.343 228 Y C 0.318 175.947 175.900 -0.451 0.000 0.973 228 Y CA -1.287 56.450 58.100 -0.605 0.000 1.064 228 Y CB 1.712 39.380 38.460 -1.321 0.000 1.207 228 Y HN 0.455 nan 8.280 nan 0.000 0.452 229 T N 3.056 117.614 114.554 0.006 0.000 2.888 229 T HA -0.068 4.279 4.350 -0.006 0.000 0.301 229 T C -0.077 174.762 174.700 0.231 0.000 1.001 229 T CA -0.079 62.105 62.100 0.140 0.000 1.147 229 T CB -0.115 68.853 68.868 0.167 0.000 0.931 229 T HN 0.506 nan 8.240 nan 0.000 0.541 230 H N 4.488 123.687 119.070 0.214 0.000 3.205 230 H HA 0.144 4.696 4.556 -0.006 0.000 0.262 230 H C 1.044 176.526 175.328 0.256 0.000 1.333 230 H CA -0.391 55.857 56.048 0.332 0.000 1.499 230 H CB -0.019 29.924 29.762 0.302 0.000 1.609 230 H HN 0.409 nan 8.280 nan 0.000 0.498 231 V N 5.811 125.902 119.914 0.295 0.000 2.252 231 V HA -0.322 3.794 4.120 -0.006 0.000 0.249 231 V C 2.211 178.477 176.094 0.287 0.000 1.056 231 V CA 2.041 64.499 62.300 0.263 0.000 1.022 231 V CB -0.944 31.018 31.823 0.232 0.000 0.641 231 V HN 0.592 nan 8.190 nan 0.000 0.445 232 F N 0.899 120.981 119.950 0.219 0.000 2.120 232 F HA -0.212 4.312 4.527 -0.006 0.000 0.300 232 F C 2.612 178.584 175.800 0.288 0.000 1.095 232 F CA 1.818 59.965 58.000 0.245 0.000 1.249 232 F CB -0.267 38.850 39.000 0.195 0.000 0.995 232 F HN -0.023 nan 8.300 nan 0.000 0.480 233 R N -0.253 120.482 120.500 0.391 0.000 2.152 233 R HA -0.095 4.242 4.340 -0.006 0.000 0.232 233 R C 1.905 178.210 176.300 0.008 0.000 1.117 233 R CA 1.297 57.441 56.100 0.073 0.000 0.981 233 R CB -0.359 29.935 30.300 -0.011 0.000 0.870 233 R HN 0.366 nan 8.270 nan 0.000 0.451 234 L N 0.049 121.324 121.223 0.087 0.000 2.585 234 L HA 0.038 4.375 4.340 -0.006 0.000 0.226 234 L C 2.175 179.116 176.870 0.118 0.000 1.113 234 L CA 0.093 55.009 54.840 0.127 0.000 0.876 234 L CB -0.089 42.072 42.059 0.171 0.000 1.072 234 L HN -0.071 nan 8.230 nan 0.000 0.468 235 K N 0.942 121.319 120.400 -0.039 0.000 2.059 235 K HA -0.251 4.065 4.320 -0.006 0.000 0.212 235 K C 1.985 178.562 176.600 -0.038 0.000 1.050 235 K CA 1.613 57.854 56.287 -0.078 0.000 0.927 235 K CB -0.011 32.337 32.500 -0.254 0.000 0.714 235 K HN 0.091 nan 8.250 nan 0.000 0.447 236 K N -0.133 120.236 120.400 -0.052 0.000 2.015 236 K HA -0.220 4.096 4.320 -0.006 0.000 0.220 236 K C 1.688 178.331 176.600 0.072 0.000 1.055 236 K CA 2.079 58.363 56.287 -0.004 0.000 0.951 236 K CB -0.896 31.602 32.500 -0.003 0.000 0.725 236 K HN 0.358 nan 8.250 nan 0.000 0.449 237 W N 1.225 122.495 121.300 -0.051 0.000 2.358 237 W HA -0.116 4.540 4.660 -0.005 0.000 0.303 237 W C 1.523 177.978 176.519 -0.108 0.000 1.208 237 W CA 1.458 58.759 57.345 -0.074 0.000 1.274 237 W CB -0.175 29.250 29.460 -0.058 0.000 1.138 237 W HN 0.019 nan 8.180 nan 0.000 0.515 238 I N 0.615 121.294 120.570 0.181 0.000 2.074 238 I HA -0.469 3.698 4.170 -0.006 0.000 0.238 238 I C 2.474 178.383 176.117 -0.348 0.000 1.037 238 I CA 2.197 63.434 61.300 -0.105 0.000 1.301 238 I CB -1.256 36.753 38.000 0.016 0.000 1.016 238 I HN 0.113 nan 8.210 nan 0.000 0.400 239 Q N 0.186 119.846 119.800 -0.234 0.000 2.226 239 Q HA -0.252 4.084 4.340 -0.006 0.000 0.204 239 Q C 2.102 177.923 176.000 -0.298 0.000 0.975 239 Q CA 1.437 57.090 55.803 -0.250 0.000 0.866 239 Q CB -0.008 28.642 28.738 -0.147 0.000 0.915 239 Q HN 0.196 nan 8.270 nan 0.000 0.440 240 K N 0.059 120.274 120.400 -0.309 0.000 2.057 240 K HA -0.116 4.201 4.320 -0.006 0.000 0.206 240 K C 1.778 178.113 176.600 -0.441 0.000 1.050 240 K CA 1.274 57.373 56.287 -0.313 0.000 0.935 240 K CB -0.452 31.896 32.500 -0.254 0.000 0.715 240 K HN 0.200 nan 8.250 nan 0.000 0.439 241 V N -0.534 118.974 119.914 -0.677 0.000 2.346 241 V HA -0.032 4.085 4.120 -0.006 0.000 0.244 241 V C 1.988 177.644 176.094 -0.731 0.000 1.037 241 V CA 1.327 63.144 62.300 -0.805 0.000 1.029 241 V CB -0.293 30.839 31.823 -1.152 0.000 0.663 241 V HN 0.306 nan 8.190 nan 0.000 0.454 242 I N 0.978 121.032 120.570 -0.860 0.000 2.264 242 I HA -0.188 3.978 4.170 -0.006 0.000 0.248 242 I C 1.722 177.605 176.117 -0.391 0.000 1.111 242 I CA 2.217 62.978 61.300 -0.898 0.000 1.382 242 I CB -0.354 37.097 38.000 -0.914 0.000 1.060 242 I HN 0.429 nan 8.210 nan 0.000 0.418 243 D N -0.714 119.514 120.400 -0.286 0.000 2.369 243 D HA -0.051 4.586 4.640 -0.006 0.000 0.211 243 D C 1.745 177.949 176.300 -0.159 0.000 1.077 243 D CA 0.105 54.011 54.000 -0.157 0.000 0.842 243 D CB 0.158 40.872 40.800 -0.144 0.000 0.947 243 D HN 0.182 nan 8.370 nan 0.000 0.509 244 Q N 0.287 119.953 119.800 -0.223 0.000 1.967 244 Q HA -0.138 4.198 4.340 -0.006 0.000 0.210 244 Q C -0.128 175.573 176.000 -0.498 0.000 1.005 244 Q CA 1.412 56.966 55.803 -0.416 0.000 0.862 244 Q CB -0.161 28.255 28.738 -0.536 0.000 0.939 244 Q HN 0.194 nan 8.270 nan 0.000 0.417 245 F N -0.553 119.392 119.950 -0.009 0.000 2.397 245 F HA 0.567 5.091 4.527 -0.006 0.000 0.331 245 F C 1.006 176.829 175.800 0.038 0.000 1.090 245 F CA -0.416 57.599 58.000 0.026 0.000 1.065 245 F CB 1.112 40.144 39.000 0.052 0.000 1.184 245 F HN 0.107 nan 8.300 nan 0.000 0.499 246 G N 0.000 108.918 108.800 0.197 0.000 5.446 246 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 246 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 246 G CA 0.000 45.174 45.100 0.123 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925