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 3dd2_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 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 V N 5.597 125.532 119.914 0.036 0.000 2.427 17 V HA 0.450 4.569 4.120 -0.002 0.000 0.286 17 V C 0.754 176.873 176.094 0.042 0.000 1.034 17 V CA -0.337 61.983 62.300 0.033 0.000 0.893 17 V CB 1.365 33.217 31.823 0.049 0.000 0.982 17 V HN 0.858 nan 8.190 nan 0.000 0.452 18 E N 1.684 121.901 120.200 0.028 0.000 2.476 18 E HA -0.185 4.164 4.350 -0.002 0.000 0.251 18 E C 0.541 177.163 176.600 0.035 0.000 1.130 18 E CA 0.993 57.411 56.400 0.031 0.000 0.736 18 E CB -1.158 28.569 29.700 0.046 0.000 1.298 18 E HN 0.999 nan 8.360 nan 0.000 0.400 19 G N -0.135 108.677 108.800 0.021 0.000 2.736 19 G HA2 0.707 4.666 3.960 -0.002 0.000 0.229 19 G HA3 0.707 4.666 3.960 -0.002 0.000 0.229 19 G C -0.055 174.846 174.900 0.002 0.000 1.380 19 G CA 0.374 45.484 45.100 0.017 0.000 1.040 19 G HN 0.380 nan 8.290 nan 0.000 0.568 20 S N -1.329 114.366 115.700 -0.009 0.000 2.651 20 S HA 0.493 4.962 4.470 -0.002 0.000 0.279 20 S C -1.700 172.886 174.600 -0.025 0.000 1.148 20 S CA -0.804 57.389 58.200 -0.011 0.000 0.837 20 S CB 1.946 65.145 63.200 -0.001 0.000 1.138 20 S HN 0.323 nan 8.310 nan 0.000 0.478 21 D N 1.712 122.104 120.400 -0.013 0.000 2.458 21 D HA 0.518 5.156 4.640 -0.002 0.000 0.243 21 D C 0.541 176.847 176.300 0.010 0.000 1.146 21 D CA 0.540 54.537 54.000 -0.005 0.000 0.877 21 D CB 0.872 41.690 40.800 0.030 0.000 1.176 21 D HN 0.863 nan 8.370 nan 0.000 0.461 22 A N 2.940 125.765 122.820 0.008 0.000 2.366 22 A HA 0.224 4.543 4.320 -0.002 0.000 0.249 22 A C 0.479 178.111 177.584 0.081 0.000 1.084 22 A CA -0.369 51.672 52.037 0.007 0.000 0.794 22 A CB 0.334 19.302 19.000 -0.053 0.000 1.034 22 A HN 0.566 nan 8.150 nan 0.000 0.491 23 E N 0.527 120.720 120.200 -0.011 0.000 2.318 23 E HA 0.277 4.625 4.350 -0.002 0.000 0.265 23 E C -0.272 176.266 176.600 -0.104 0.000 1.069 23 E CA -0.712 55.658 56.400 -0.050 0.000 0.893 23 E CB 0.684 30.347 29.700 -0.061 0.000 1.076 23 E HN 0.465 nan 8.360 nan 0.000 0.414 24 I N 1.875 122.340 120.570 -0.176 0.000 2.710 24 I HA -0.059 4.109 4.170 -0.002 0.000 0.286 24 I C 1.603 177.674 176.117 -0.078 0.000 1.181 24 I CA 1.147 62.343 61.300 -0.172 0.000 1.430 24 I CB -0.369 37.551 38.000 -0.132 0.000 1.367 24 I HN 0.947 nan 8.210 nan 0.000 0.577 25 G N 5.382 114.165 108.800 -0.029 0.000 2.189 25 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.267 25 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.267 25 G C 1.098 175.831 174.900 -0.279 0.000 0.975 25 G CA 0.748 45.771 45.100 -0.128 0.000 0.644 25 G HN 0.621 nan 8.290 nan 0.000 0.537 26 M N 0.197 119.643 119.600 -0.257 0.000 2.213 26 M HA 0.123 4.602 4.480 -0.002 0.000 0.263 26 M C 1.466 177.402 176.300 -0.607 0.000 1.062 26 M CA 2.101 57.196 55.300 -0.343 0.000 1.105 26 M CB 0.133 32.596 32.600 -0.228 0.000 1.385 26 M HN 0.377 nan 8.290 nan 0.000 0.417 27 S N 0.207 115.518 115.700 -0.648 0.000 2.235 27 S HA 0.327 4.796 4.470 -0.002 0.000 0.152 27 S C -1.926 172.076 174.600 -0.997 0.000 1.649 27 S CA -1.330 56.252 58.200 -1.029 0.000 1.277 27 S CB 0.546 63.393 63.200 -0.589 0.000 1.299 27 S HN 0.231 nan 8.310 nan 0.000 0.388 28 P HA 0.000 nan 4.420 nan 0.000 0.231 28 P C 0.620 177.737 177.300 -0.304 0.000 1.158 28 P CA 0.531 63.316 63.100 -0.524 0.000 0.763 28 P CB -0.316 31.145 31.700 -0.399 0.000 0.805 29 W N -1.045 120.230 121.300 -0.042 0.000 3.290 29 W HA 0.429 5.088 4.660 -0.002 0.000 0.287 29 W C 0.631 177.166 176.519 0.026 0.000 1.288 29 W CA -0.683 56.650 57.345 -0.020 0.000 1.725 29 W CB -1.411 28.026 29.460 -0.039 0.000 1.103 29 W HN -0.157 nan 8.180 nan 0.000 0.670 30 Q N 2.076 121.892 119.800 0.027 0.000 2.311 30 Q HA 0.303 4.642 4.340 -0.002 0.000 0.272 30 Q C -0.732 175.406 176.000 0.230 0.000 1.012 30 Q CA 0.312 56.178 55.803 0.105 0.000 0.891 30 Q CB 0.899 29.589 28.738 -0.081 0.000 1.201 30 Q HN 0.108 nan 8.270 nan 0.000 0.391 31 V N 5.423 125.513 119.914 0.293 0.000 2.735 31 V HA 0.445 4.564 4.120 -0.002 0.000 0.310 31 V C -0.474 175.858 176.094 0.396 0.000 1.061 31 V CA -0.861 61.622 62.300 0.305 0.000 0.913 31 V CB 1.942 33.903 31.823 0.230 0.000 1.005 31 V HN 0.911 nan 8.190 nan 0.000 0.428 32 M N 4.756 124.529 119.600 0.288 0.000 2.205 32 M HA 0.579 5.058 4.480 -0.002 0.000 0.344 32 M C -1.578 174.818 176.300 0.161 0.000 1.085 32 M CA -0.818 54.602 55.300 0.200 0.000 1.001 32 M CB 1.387 33.860 32.600 -0.212 0.000 1.626 32 M HN 0.606 nan 8.290 nan 0.000 0.442 33 L N 5.920 127.251 121.223 0.181 0.000 2.305 33 L HA 0.538 4.877 4.340 -0.002 0.000 0.281 33 L C -1.849 175.141 176.870 0.199 0.000 1.085 33 L CA 0.345 55.279 54.840 0.157 0.000 0.813 33 L CB 0.894 43.020 42.059 0.112 0.000 1.157 33 L HN 0.692 nan 8.230 nan 0.000 0.436 34 F N 4.832 124.776 119.950 -0.010 0.000 2.556 34 F HA 0.533 5.059 4.527 -0.002 0.000 0.314 34 F C 0.258 176.045 175.800 -0.022 0.000 1.106 34 F CA -0.647 57.335 58.000 -0.029 0.000 0.911 34 F CB 1.285 40.255 39.000 -0.050 0.000 1.190 34 F HN 0.530 nan 8.300 nan 0.000 0.448 35 R N 1.268 121.542 120.500 -0.378 0.000 2.696 35 R HA 0.308 4.646 4.340 -0.002 0.000 0.218 35 R C -0.290 175.935 176.300 -0.126 0.000 1.202 35 R CA -0.314 55.660 56.100 -0.210 0.000 1.043 35 R CB 0.917 31.076 30.300 -0.236 0.000 1.292 35 R HN 0.620 nan 8.270 nan 0.000 0.521 36 S N 2.108 117.783 115.700 -0.041 0.000 2.481 36 S HA 0.159 4.627 4.470 -0.002 0.000 0.282 36 S C -1.886 172.679 174.600 -0.057 0.000 1.243 36 S CA -1.393 56.782 58.200 -0.043 0.000 1.078 36 S CB 0.305 63.490 63.200 -0.024 0.000 0.916 36 S HN 0.300 nan 8.310 nan 0.000 0.495 37 P HA 0.108 nan 4.420 nan 0.000 0.272 37 P C -0.844 176.382 177.300 -0.123 0.000 1.230 37 P CA -0.446 62.612 63.100 -0.070 0.000 0.788 37 P CB 0.442 32.104 31.700 -0.063 0.000 0.949 38 Q N 1.836 121.581 119.800 -0.092 0.000 2.263 38 Q HA 0.085 4.424 4.340 -0.002 0.000 0.270 38 Q C 0.379 176.157 176.000 -0.369 0.000 1.104 38 Q CA 0.805 56.526 55.803 -0.137 0.000 0.909 38 Q CB 0.195 29.006 28.738 0.121 0.000 1.214 38 Q HN 0.584 nan 8.270 nan 0.000 0.400 39 E N 1.532 121.201 120.200 -0.885 0.000 2.390 39 E HA 0.382 4.731 4.350 -0.002 0.000 0.280 39 E C -1.266 174.733 176.600 -1.002 0.000 0.992 39 E CA -0.882 55.079 56.400 -0.732 0.000 0.790 39 E CB 0.954 30.460 29.700 -0.323 0.000 1.248 39 E HN 0.360 nan 8.360 nan 0.000 0.447 40 L N 3.197 124.137 121.223 -0.471 0.000 2.410 40 L HA 0.179 4.517 4.340 -0.002 0.000 0.273 40 L C -0.045 176.760 176.870 -0.109 0.000 1.152 40 L CA -0.112 54.632 54.840 -0.159 0.000 0.855 40 L CB 0.334 42.409 42.059 0.028 0.000 1.129 40 L HN 0.742 nan 8.230 nan 0.000 0.463 41 L N 4.385 125.580 121.223 -0.047 0.000 2.433 41 L HA 0.235 4.574 4.340 -0.002 0.000 0.200 41 L C 0.393 177.293 176.870 0.051 0.000 1.059 41 L CA 0.098 54.931 54.840 -0.013 0.000 0.835 41 L CB 0.537 42.580 42.059 -0.027 0.000 1.076 41 L HN 0.622 nan 8.230 nan 0.000 0.481 42 c N -2.027 116.628 118.600 0.091 0.000 3.253 42 c HA 0.599 5.168 4.570 -0.002 0.000 0.362 42 c C 0.136 174.339 174.090 0.189 0.000 1.487 42 c CA -0.821 55.577 56.329 0.116 0.000 1.179 42 c CB 0.990 43.529 42.510 0.049 0.000 1.660 42 c HN 0.422 nan 8.230 nan 0.000 0.438 43 G N -0.094 108.821 108.800 0.192 0.000 2.552 43 G HA2 0.930 4.889 3.960 -0.002 0.000 0.318 43 G HA3 0.930 4.889 3.960 -0.002 0.000 0.318 43 G C -0.739 174.277 174.900 0.192 0.000 1.240 43 G CA 0.370 45.617 45.100 0.245 0.000 1.002 43 G HN 1.798 nan 8.290 nan 0.000 0.493 44 A N -1.090 121.858 122.820 0.213 0.000 2.456 44 A HA 0.803 5.122 4.320 -0.002 0.000 0.294 44 A C -0.529 177.187 177.584 0.219 0.000 1.057 44 A CA 0.183 52.337 52.037 0.195 0.000 0.623 44 A CB 0.815 19.925 19.000 0.183 0.000 1.338 44 A HN 2.164 nan 8.150 nan 0.000 0.464 45 S N -0.226 115.603 115.700 0.215 0.000 2.546 45 S HA 0.714 5.183 4.470 -0.002 0.000 0.274 45 S C -0.992 173.741 174.600 0.221 0.000 1.121 45 S CA -0.671 57.671 58.200 0.237 0.000 0.887 45 S CB 1.494 64.823 63.200 0.215 0.000 1.094 45 S HN 1.168 nan 8.310 nan 0.000 0.474 46 L N 3.518 124.884 121.223 0.239 0.000 2.281 46 L HA 0.434 4.773 4.340 -0.002 0.000 0.285 46 L C 0.567 177.529 176.870 0.154 0.000 1.074 46 L CA -0.454 54.508 54.840 0.204 0.000 0.817 46 L CB 0.826 42.998 42.059 0.189 0.000 1.168 46 L HN 0.970 nan 8.230 nan 0.000 0.434 47 I N 0.698 121.364 120.570 0.159 0.000 4.139 47 I HA 0.239 4.407 4.170 -0.002 0.000 0.335 47 I C 0.444 176.628 176.117 0.112 0.000 1.327 47 I CA -0.118 61.242 61.300 0.099 0.000 1.112 47 I CB 0.648 38.704 38.000 0.094 0.000 1.058 47 I HN 0.537 nan 8.210 nan 0.000 0.396 48 S N 0.467 116.290 115.700 0.205 0.000 2.655 48 S HA 0.174 4.643 4.470 -0.002 0.000 0.266 48 S C -0.054 174.792 174.600 0.410 0.000 1.149 48 S CA 0.001 58.373 58.200 0.288 0.000 0.818 48 S CB 0.965 64.345 63.200 0.300 0.000 1.130 48 S HN 0.251 nan 8.310 nan 0.000 0.476 49 D N 0.330 121.001 120.400 0.452 0.000 2.350 49 D HA -0.106 4.533 4.640 -0.002 0.000 0.216 49 D C 1.193 177.591 176.300 0.162 0.000 0.968 49 D CA 1.234 55.407 54.000 0.287 0.000 0.894 49 D CB -0.290 40.444 40.800 -0.111 0.000 0.909 49 D HN 0.743 nan 8.370 nan 0.000 0.520 50 R N -2.200 118.397 120.500 0.162 0.000 2.538 50 R HA 0.239 4.578 4.340 -0.002 0.000 0.372 50 R C -0.869 175.358 176.300 -0.122 0.000 0.950 50 R CA -0.691 55.401 56.100 -0.013 0.000 1.168 50 R CB -0.459 29.764 30.300 -0.127 0.000 1.542 50 R HN 0.008 nan 8.270 nan 0.000 0.536 51 W N 1.056 122.418 121.300 0.103 0.000 2.702 51 W HA 0.585 5.244 4.660 -0.002 0.000 0.331 51 W C -0.741 175.842 176.519 0.106 0.000 1.049 51 W CA -0.773 56.628 57.345 0.094 0.000 1.230 51 W CB 2.278 31.777 29.460 0.066 0.000 1.408 51 W HN -0.298 nan 8.180 nan 0.000 0.492 52 V N 4.598 124.741 119.914 0.383 0.000 2.588 52 V HA 0.418 4.537 4.120 -0.002 0.000 0.304 52 V C -0.916 175.349 176.094 0.286 0.000 1.042 52 V CA -1.046 61.421 62.300 0.279 0.000 0.877 52 V CB 1.598 33.545 31.823 0.207 0.000 0.996 52 V HN 0.336 nan 8.190 nan 0.000 0.425 53 L N 4.122 125.489 121.223 0.240 0.000 2.322 53 L HA 0.895 5.234 4.340 -0.002 0.000 0.279 53 L C 0.046 177.034 176.870 0.197 0.000 1.036 53 L CA 0.997 55.972 54.840 0.226 0.000 0.807 53 L CB 1.813 43.993 42.059 0.200 0.000 1.226 53 L HN 0.895 nan 8.230 nan 0.000 0.433 54 T N 2.576 117.239 114.554 0.182 0.000 2.665 54 T HA 0.781 5.130 4.350 -0.002 0.000 0.303 54 T C -1.506 173.245 174.700 0.085 0.000 1.334 54 T CA -0.033 62.143 62.100 0.128 0.000 1.011 54 T CB 1.007 69.936 68.868 0.103 0.000 1.573 54 T HN 0.850 nan 8.240 nan 0.000 0.492 55 A N 0.625 123.448 122.820 0.004 0.000 2.310 55 A HA 0.741 5.060 4.320 -0.002 0.000 0.299 55 A C 1.463 178.950 177.584 -0.162 0.000 1.147 55 A CA 0.282 52.282 52.037 -0.062 0.000 0.818 55 A CB 0.390 19.314 19.000 -0.127 0.000 1.096 55 A HN 1.210 nan 8.150 nan 0.000 0.495 56 A N 1.317 123.994 122.820 -0.237 0.000 1.902 56 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 56 A C 1.815 179.184 177.584 -0.359 0.000 1.181 56 A CA 1.816 53.580 52.037 -0.455 0.000 0.623 56 A CB -1.080 17.260 19.000 -1.101 0.000 0.818 56 A HN 1.123 nan 8.150 nan 0.000 0.443 57 H N -1.570 117.390 119.070 -0.183 0.000 2.543 57 H HA -0.090 4.464 4.556 -0.002 0.000 0.286 57 H C 1.741 177.094 175.328 0.042 0.000 1.037 57 H CA 1.341 57.432 56.048 0.072 0.000 1.250 57 H CB -0.697 29.189 29.762 0.206 0.000 1.373 57 H HN 0.428 nan 8.280 nan 0.000 0.580 58 c N 1.051 119.442 118.600 -0.348 0.000 2.446 58 c HA 0.180 4.749 4.570 -0.002 0.000 0.279 58 c C 1.577 175.627 174.090 -0.067 0.000 1.366 58 c CA -0.112 56.088 56.329 -0.215 0.000 1.763 58 c CB -0.622 41.771 42.510 -0.195 0.000 1.929 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N -0.013 121.174 121.223 -0.060 0.000 2.365 59 L HA 0.443 4.782 4.340 -0.002 0.000 0.267 59 L C 0.673 177.533 176.870 -0.016 0.000 1.033 59 L CA -0.117 54.705 54.840 -0.029 0.000 0.802 59 L CB 0.938 42.983 42.059 -0.024 0.000 1.267 59 L HN 0.092 nan 8.230 nan 0.000 0.457 60 T N -2.929 111.606 114.554 -0.033 0.000 2.936 60 T HA 0.236 4.585 4.350 -0.002 0.000 0.282 60 T C 0.807 175.482 174.700 -0.041 0.000 1.003 60 T CA -0.473 61.603 62.100 -0.040 0.000 1.005 60 T CB 1.451 70.296 68.868 -0.038 0.000 1.097 60 T HN 0.594 nan 8.240 nan 0.000 0.532 61 E N 1.152 121.319 120.200 -0.056 0.000 2.086 61 E HA -0.185 4.164 4.350 -0.002 0.000 0.200 61 E C 1.859 178.438 176.600 -0.035 0.000 1.012 61 E CA 2.298 58.665 56.400 -0.055 0.000 0.812 61 E CB -0.572 29.082 29.700 -0.076 0.000 0.743 61 E HN 0.794 nan 8.360 nan 0.000 0.453 62 N N 0.635 119.316 118.700 -0.033 0.000 2.520 62 N HA -0.086 4.653 4.740 -0.002 0.000 0.185 62 N C 0.563 176.063 175.510 -0.016 0.000 1.068 62 N CA 1.022 54.058 53.050 -0.023 0.000 0.911 62 N CB 0.106 38.579 38.487 -0.023 0.000 0.961 62 N HN 0.159 nan 8.380 nan 0.000 0.446 63 D N -0.021 120.369 120.400 -0.018 0.000 2.317 63 D HA 0.037 4.676 4.640 -0.002 0.000 0.211 63 D C 0.242 176.538 176.300 -0.007 0.000 0.966 63 D CA 0.657 54.647 54.000 -0.017 0.000 0.876 63 D CB 0.167 40.952 40.800 -0.025 0.000 0.927 63 D HN 0.240 nan 8.370 nan 0.000 0.519 64 L N -1.755 119.471 121.223 0.006 0.000 2.301 64 L HA 0.606 4.944 4.340 -0.002 0.000 0.249 64 L C -0.792 176.110 176.870 0.055 0.000 1.069 64 L CA -1.235 53.625 54.840 0.034 0.000 0.865 64 L CB 0.949 43.025 42.059 0.028 0.000 1.467 64 L HN -0.337 nan 8.230 nan 0.000 0.419 65 L N 0.549 121.833 121.223 0.102 0.000 2.350 65 L HA 0.914 5.253 4.340 -0.002 0.000 0.260 65 L C -0.851 176.085 176.870 0.110 0.000 1.015 65 L CA -1.231 53.666 54.840 0.095 0.000 0.821 65 L CB 2.356 44.480 42.059 0.107 0.000 1.370 65 L HN 0.605 nan 8.230 nan 0.000 0.416 66 V N -0.779 119.180 119.914 0.075 0.000 2.495 66 V HA 0.653 4.772 4.120 -0.002 0.000 0.298 66 V C -0.592 175.533 176.094 0.051 0.000 1.031 66 V CA -0.695 61.655 62.300 0.084 0.000 0.871 66 V CB 1.572 33.450 31.823 0.091 0.000 0.988 66 V HN 0.740 nan 8.190 nan 0.000 0.432 67 R N 5.054 125.574 120.500 0.033 0.000 2.310 67 R HA 0.727 5.066 4.340 -0.002 0.000 0.324 67 R C -0.995 175.334 176.300 0.048 0.000 0.955 67 R CA -0.496 55.594 56.100 -0.017 0.000 0.830 67 R CB 1.909 32.119 30.300 -0.150 0.000 1.154 67 R HN 0.769 nan 8.270 nan 0.000 0.458 68 I N 0.769 121.382 120.570 0.072 0.000 2.460 68 I HA 0.384 4.553 4.170 -0.002 0.000 0.298 68 I C 1.085 177.267 176.117 0.108 0.000 0.989 68 I CA -0.441 60.931 61.300 0.119 0.000 1.173 68 I CB 1.977 40.055 38.000 0.131 0.000 1.338 68 I HN 0.896 nan 8.210 nan 0.000 0.456 69 G N 3.451 112.333 108.800 0.137 0.000 2.136 69 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 69 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 69 G C 0.117 175.079 174.900 0.103 0.000 0.989 69 G CA -0.261 44.918 45.100 0.132 0.000 0.682 69 G HN 0.608 nan 8.290 nan 0.000 0.522 70 K N -1.149 119.346 120.400 0.158 0.000 2.154 70 K HA 0.559 4.878 4.320 -0.002 0.000 0.264 70 K C 0.801 177.622 176.600 0.369 0.000 1.008 70 K CA -0.262 56.122 56.287 0.161 0.000 0.937 70 K CB 1.132 33.640 32.500 0.014 0.000 1.002 70 K HN 0.328 nan 8.250 nan 0.000 0.469 71 H N -0.123 119.049 119.070 0.171 0.000 2.143 71 H HA 0.116 4.671 4.556 -0.001 0.000 0.238 71 H C 0.198 175.713 175.328 0.311 0.000 0.914 71 H CA 0.343 56.515 56.048 0.206 0.000 1.154 71 H CB 0.237 30.022 29.762 0.039 0.000 1.359 71 H HN 0.478 nan 8.280 nan 0.000 0.493 72 S N 0.674 116.424 115.700 0.082 0.000 2.562 72 S HA 0.041 4.510 4.470 -0.002 0.000 0.281 72 S C 1.502 176.041 174.600 -0.102 0.000 1.333 72 S CA -0.139 58.054 58.200 -0.012 0.000 1.052 72 S CB 0.671 63.862 63.200 -0.015 0.000 0.884 72 S HN 0.560 nan 8.310 nan 0.000 0.506 73 R N 1.927 122.358 120.500 -0.115 0.000 2.092 73 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 73 R C 1.880 178.002 176.300 -0.297 0.000 1.119 73 R CA 2.107 57.970 56.100 -0.395 0.000 0.970 73 R CB -0.526 29.724 30.300 -0.084 0.000 0.864 73 R HN 0.866 nan 8.270 nan 0.000 0.440 74 T N -2.779 111.693 114.554 -0.137 0.000 3.038 74 T HA 0.155 4.504 4.350 -0.002 0.000 0.244 74 T C 0.997 175.661 174.700 -0.061 0.000 1.016 74 T CA -0.424 61.631 62.100 -0.076 0.000 1.098 74 T CB -0.083 68.772 68.868 -0.022 0.000 0.954 74 T HN 0.062 nan 8.240 nan 0.000 0.469 75 R N 1.018 121.488 120.500 -0.050 0.000 2.489 75 R HA 0.266 4.605 4.340 -0.002 0.000 0.287 75 R C 0.043 176.332 176.300 -0.018 0.000 1.053 75 R CA -0.485 55.602 56.100 -0.021 0.000 1.036 75 R CB 0.129 30.416 30.300 -0.023 0.000 0.966 75 R HN 0.537 nan 8.270 nan 0.000 0.432 76 Y N 3.774 124.006 120.300 -0.112 0.000 2.414 76 Y HA 0.205 4.754 4.550 -0.001 0.000 0.421 76 Y C -0.019 175.820 175.900 -0.102 0.000 1.365 76 Y CA -0.240 57.782 58.100 -0.130 0.000 1.949 76 Y CB 0.656 39.048 38.460 -0.114 0.000 1.747 76 Y HN 0.486 nan 8.280 nan 0.000 0.649 77 R N 1.222 121.158 120.500 -0.941 0.000 2.579 77 R HA 0.107 4.446 4.340 -0.002 0.000 0.260 77 R C -1.187 174.927 176.300 -0.309 0.000 1.103 77 R CA -0.261 55.442 56.100 -0.662 0.000 0.942 77 R CB 0.939 31.062 30.300 -0.295 0.000 1.251 77 R HN 1.020 nan 8.270 nan 0.000 0.450 78 N N 2.272 120.855 118.700 -0.195 0.000 2.878 78 N HA -0.202 4.536 4.740 -0.002 0.000 0.247 78 N C 0.286 175.730 175.510 -0.110 0.000 1.021 78 N CA 1.575 54.565 53.050 -0.101 0.000 0.873 78 N CB -0.524 37.922 38.487 -0.068 0.000 1.128 78 N HN 0.519 nan 8.380 nan 0.000 0.571 79 I N 0.261 120.717 120.570 -0.190 0.000 3.674 79 I HA 0.023 4.192 4.170 -0.002 0.000 0.248 79 I C 1.289 177.332 176.117 -0.124 0.000 1.134 79 I CA 0.502 61.661 61.300 -0.235 0.000 1.519 79 I CB -0.771 36.976 38.000 -0.422 0.000 1.598 79 I HN 0.175 nan 8.210 nan 0.000 0.442 80 E N 2.956 123.056 120.200 -0.165 0.000 2.374 80 E HA 0.247 4.596 4.350 -0.002 0.000 0.260 80 E C -0.383 176.205 176.600 -0.021 0.000 1.101 80 E CA -0.435 55.919 56.400 -0.076 0.000 0.907 80 E CB 1.246 30.881 29.700 -0.108 0.000 1.014 80 E HN 0.009 nan 8.360 nan 0.000 0.427 81 K N 2.426 122.844 120.400 0.029 0.000 2.378 81 K HA 0.406 4.724 4.320 -0.002 0.000 0.252 81 K C -1.613 175.015 176.600 0.045 0.000 0.931 81 K CA -0.598 55.719 56.287 0.050 0.000 0.794 81 K CB 1.299 33.842 32.500 0.070 0.000 1.181 81 K HN 0.653 nan 8.250 nan 0.000 0.425 82 I N 3.296 123.892 120.570 0.044 0.000 2.362 82 I HA 0.332 4.501 4.170 -0.002 0.000 0.289 82 I C -0.553 175.576 176.117 0.021 0.000 0.994 82 I CA -0.695 60.617 61.300 0.020 0.000 1.158 82 I CB 1.930 39.928 38.000 -0.002 0.000 1.315 82 I HN 0.544 nan 8.210 nan 0.000 0.451 83 S N 6.626 122.340 115.700 0.024 0.000 2.532 83 S HA 0.665 5.134 4.470 -0.002 0.000 0.301 83 S C -0.303 174.305 174.600 0.013 0.000 1.083 83 S CA -0.793 57.418 58.200 0.019 0.000 1.025 83 S CB 2.183 65.399 63.200 0.027 0.000 1.056 83 S HN 0.459 nan 8.310 nan 0.000 0.494 84 M N 1.907 121.507 119.600 -0.001 0.000 2.471 84 M HA 0.513 4.992 4.480 -0.002 0.000 0.309 84 M C -1.016 175.271 176.300 -0.022 0.000 1.186 84 M CA -0.525 54.771 55.300 -0.007 0.000 1.008 84 M CB 0.687 33.279 32.600 -0.013 0.000 1.551 84 M HN 0.379 nan 8.290 nan 0.000 0.477 85 L N 0.641 121.846 121.223 -0.029 0.000 2.317 85 L HA 0.331 4.670 4.340 -0.002 0.000 0.281 85 L C 0.915 177.739 176.870 -0.077 0.000 1.024 85 L CA -0.256 54.552 54.840 -0.053 0.000 0.810 85 L CB 1.510 43.544 42.059 -0.040 0.000 1.240 85 L HN 0.821 nan 8.230 nan 0.000 0.427 86 E N 2.511 122.644 120.200 -0.111 0.000 2.102 86 E HA 0.020 4.369 4.350 -0.002 0.000 0.190 86 E C 0.181 176.694 176.600 -0.146 0.000 0.971 86 E CA 0.712 57.043 56.400 -0.115 0.000 0.821 86 E CB 0.677 30.299 29.700 -0.131 0.000 0.777 86 E HN 0.532 nan 8.360 nan 0.000 0.460 87 K N -0.438 119.844 120.400 -0.196 0.000 2.587 87 K HA 0.328 4.647 4.320 -0.002 0.000 0.276 87 K C -1.933 174.460 176.600 -0.346 0.000 0.956 87 K CA -0.708 55.390 56.287 -0.315 0.000 0.857 87 K CB 1.222 33.439 32.500 -0.472 0.000 1.431 87 K HN -0.075 nan 8.250 nan 0.000 0.420 88 I N 2.778 123.107 120.570 -0.402 0.000 2.525 88 I HA 0.397 4.566 4.170 -0.002 0.000 0.301 88 I C -1.290 174.587 176.117 -0.401 0.000 0.992 88 I CA -0.279 60.886 61.300 -0.225 0.000 1.162 88 I CB 1.349 39.291 38.000 -0.097 0.000 1.332 88 I HN 0.464 nan 8.210 nan 0.000 0.458 89 Y N 5.971 126.352 120.300 0.135 0.000 2.333 89 Y HA 0.485 5.034 4.550 -0.002 0.000 0.324 89 Y C -0.473 175.636 175.900 0.350 0.000 1.033 89 Y CA -0.894 57.333 58.100 0.211 0.000 1.224 89 Y CB 0.985 39.563 38.460 0.197 0.000 1.120 89 Y HN 0.187 nan 8.280 nan 0.000 0.457 90 I N 3.019 123.809 120.570 0.365 0.000 2.440 90 I HA 0.094 4.263 4.170 -0.002 0.000 0.294 90 I C 0.772 176.991 176.117 0.169 0.000 0.995 90 I CA -0.624 60.804 61.300 0.214 0.000 1.306 90 I CB 0.576 38.655 38.000 0.131 0.000 1.407 90 I HN 0.661 nan 8.210 nan 0.000 0.501 91 H N 8.429 127.307 119.070 -0.321 0.000 3.034 91 H HA 0.030 4.585 4.556 -0.002 0.000 0.324 91 H C -1.500 173.692 175.328 -0.227 0.000 1.015 91 H CA -0.722 54.834 56.048 -0.820 0.000 1.429 91 H CB 1.265 30.453 29.762 -0.958 0.000 1.429 91 H HN 0.333 nan 8.280 nan 0.000 0.585 92 P HA -0.121 nan 4.420 nan 0.000 0.219 92 P C 0.549 177.925 177.300 0.125 0.000 1.146 92 P CA 1.280 64.374 63.100 -0.011 0.000 0.808 92 P CB 0.263 31.946 31.700 -0.028 0.000 0.779 93 R N -1.674 119.006 120.500 0.299 0.000 2.507 93 R HA 0.120 4.458 4.340 -0.002 0.000 0.298 93 R C 0.267 176.662 176.300 0.158 0.000 0.999 93 R CA -0.718 55.503 56.100 0.201 0.000 1.082 93 R CB -0.415 29.984 30.300 0.165 0.000 1.246 93 R HN 0.136 nan 8.270 nan 0.000 0.553 94 Y N 2.115 122.467 120.300 0.086 0.000 2.729 94 Y HA -0.071 4.478 4.550 -0.002 0.000 0.331 94 Y C -0.047 175.872 175.900 0.033 0.000 1.208 94 Y CA -0.476 57.644 58.100 0.034 0.000 1.521 94 Y CB 0.080 38.601 38.460 0.100 0.000 1.233 94 Y HN -0.088 nan 8.280 nan 0.000 0.539 95 N N 8.589 127.119 118.700 -0.284 0.000 2.955 95 N HA 0.047 4.786 4.740 -0.002 0.000 0.242 95 N C -0.398 174.745 175.510 -0.611 0.000 1.123 95 N CA -0.670 52.097 53.050 -0.471 0.000 0.949 95 N CB -0.234 38.083 38.487 -0.284 0.000 1.214 95 N HN 0.784 nan 8.380 nan 0.000 0.504 96 W N 3.439 124.224 121.300 -0.858 0.000 2.423 96 W HA 0.191 4.850 4.660 -0.002 0.000 0.447 96 W C 0.864 177.193 176.519 -0.316 0.000 0.711 96 W CA -0.570 56.415 57.345 -0.600 0.000 2.283 96 W CB -0.694 28.430 29.460 -0.561 0.000 0.914 96 W HN 0.501 nan 8.180 nan 0.000 0.641 97 E N 3.063 123.034 120.200 -0.382 0.000 2.340 97 E HA -0.370 3.979 4.350 -0.002 0.000 0.246 97 E C 0.938 177.351 176.600 -0.312 0.000 1.077 97 E CA 3.207 59.429 56.400 -0.297 0.000 1.060 97 E CB -0.270 29.269 29.700 -0.268 0.000 0.935 97 E HN 0.498 nan 8.360 nan 0.000 0.495 98 N N -1.348 117.154 118.700 -0.330 0.000 2.232 98 N HA 0.088 4.827 4.740 -0.002 0.000 0.240 98 N C 0.262 175.518 175.510 -0.423 0.000 1.307 98 N CA 0.333 53.107 53.050 -0.461 0.000 0.859 98 N CB -0.019 38.218 38.487 -0.415 0.000 1.260 98 N HN 0.362 nan 8.380 nan 0.000 0.501 99 L N -0.522 120.565 121.223 -0.227 0.000 4.291 99 L HA -0.229 4.109 4.340 -0.002 0.000 0.413 99 L C -0.481 176.450 176.870 0.102 0.000 1.162 99 L CA 0.671 55.519 54.840 0.012 0.000 0.961 99 L CB -1.764 40.320 42.059 0.041 0.000 2.095 99 L HN 0.219 nan 8.230 nan 0.000 0.838 100 D N 1.749 122.145 120.400 -0.006 0.000 2.533 100 D HA 0.131 4.770 4.640 -0.002 0.000 0.236 100 D C 0.891 177.224 176.300 0.054 0.000 1.137 100 D CA 0.666 54.678 54.000 0.020 0.000 0.867 100 D CB 0.389 41.159 40.800 -0.050 0.000 1.170 100 D HN 0.230 nan 8.370 nan 0.000 0.474 101 R N 1.747 122.252 120.500 0.008 0.000 3.261 101 R HA -0.199 4.140 4.340 -0.002 0.000 0.257 101 R C -0.795 175.513 176.300 0.014 0.000 1.014 101 R CA 0.488 56.508 56.100 -0.134 0.000 0.681 101 R CB -1.675 28.365 30.300 -0.432 0.000 1.155 101 R HN 0.416 nan 8.270 nan 0.000 0.424 102 D N 1.454 121.921 120.400 0.112 0.000 2.558 102 D HA 0.337 4.976 4.640 -0.002 0.000 0.221 102 D C -0.274 176.025 176.300 -0.003 0.000 1.143 102 D CA 0.029 54.088 54.000 0.099 0.000 1.010 102 D CB 0.158 41.121 40.800 0.272 0.000 1.068 102 D HN 0.408 nan 8.370 nan 0.000 0.511 103 I N 0.909 121.415 120.570 -0.107 0.000 2.752 103 I HA 0.685 4.854 4.170 -0.002 0.000 0.295 103 I C -1.783 174.331 176.117 -0.005 0.000 1.219 103 I CA -0.590 60.704 61.300 -0.011 0.000 1.030 103 I CB 1.780 39.806 38.000 0.043 0.000 1.259 103 I HN 0.241 nan 8.210 nan 0.000 0.423 104 A N 7.050 129.974 122.820 0.172 0.000 2.594 104 A HA 0.814 5.133 4.320 -0.002 0.000 0.295 104 A C -2.124 175.705 177.584 0.408 0.000 1.071 104 A CA -0.517 51.701 52.037 0.302 0.000 0.685 104 A CB 1.686 20.764 19.000 0.130 0.000 1.285 104 A HN 0.636 nan 8.150 nan 0.000 0.405 105 L N 1.199 122.731 121.223 0.515 0.000 2.342 105 L HA 0.721 5.060 4.340 -0.002 0.000 0.271 105 L C -0.529 176.647 176.870 0.509 0.000 1.008 105 L CA -0.354 54.769 54.840 0.471 0.000 0.818 105 L CB 2.086 44.352 42.059 0.345 0.000 1.296 105 L HN 0.775 nan 8.230 nan 0.000 0.427 106 M N 3.247 123.111 119.600 0.440 0.000 2.259 106 M HA 0.396 4.874 4.480 -0.002 0.000 0.304 106 M C -0.865 175.492 176.300 0.095 0.000 1.019 106 M CA -0.501 54.947 55.300 0.246 0.000 0.922 106 M CB 2.359 35.045 32.600 0.143 0.000 1.600 106 M HN 0.332 nan 8.290 nan 0.000 0.433 107 K N 3.887 124.170 120.400 -0.196 0.000 2.211 107 K HA 0.608 4.926 4.320 -0.002 0.000 0.275 107 K C -1.070 175.328 176.600 -0.337 0.000 1.024 107 K CA -0.471 55.408 56.287 -0.680 0.000 0.887 107 K CB 0.977 32.890 32.500 -0.979 0.000 1.084 107 K HN 0.705 nan 8.250 nan 0.000 0.463 108 L N 4.375 125.427 121.223 -0.286 0.000 2.453 108 L HA 0.158 4.496 4.340 -0.002 0.000 0.261 108 L C 1.466 178.251 176.870 -0.142 0.000 1.179 108 L CA -0.294 54.460 54.840 -0.144 0.000 0.813 108 L CB 0.672 42.684 42.059 -0.079 0.000 1.110 108 L HN 0.744 nan 8.230 nan 0.000 0.466 109 K N 0.899 121.246 120.400 -0.088 0.000 2.057 109 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 109 K C 0.187 176.748 176.600 -0.064 0.000 1.050 109 K CA 1.338 57.582 56.287 -0.072 0.000 0.935 109 K CB 0.074 32.546 32.500 -0.048 0.000 0.715 109 K HN 0.539 nan 8.250 nan 0.000 0.439 110 K N 0.411 120.779 120.400 -0.053 0.000 2.469 110 K HA 0.372 4.691 4.320 -0.002 0.000 0.254 110 K C -3.152 173.422 176.600 -0.042 0.000 0.939 110 K CA -2.161 54.100 56.287 -0.045 0.000 0.812 110 K CB 1.921 34.403 32.500 -0.031 0.000 1.301 110 K HN -0.340 nan 8.250 nan 0.000 0.433 111 P HA -0.076 nan 4.420 nan 0.000 0.265 111 P C -0.517 176.758 177.300 -0.042 0.000 1.187 111 P CA -0.505 62.567 63.100 -0.047 0.000 0.766 111 P CB 0.550 32.207 31.700 -0.071 0.000 0.820 112 V N -0.164 119.740 119.914 -0.017 0.000 2.617 112 V HA 0.780 4.899 4.120 -0.002 0.000 0.298 112 V C 0.065 176.115 176.094 -0.074 0.000 1.048 112 V CA -1.308 61.001 62.300 0.015 0.000 0.964 112 V CB 1.111 33.004 31.823 0.117 0.000 1.004 112 V HN 0.600 nan 8.190 nan 0.000 0.466 113 A N 3.701 126.498 122.820 -0.038 0.000 2.363 113 A HA 0.737 5.056 4.320 -0.002 0.000 0.270 113 A C -0.321 177.316 177.584 0.088 0.000 1.121 113 A CA -0.345 51.635 52.037 -0.095 0.000 0.800 113 A CB -0.090 18.893 19.000 -0.028 0.000 1.052 113 A HN 0.667 nan 8.150 nan 0.000 0.493 114 F N 1.307 121.285 119.950 0.047 0.000 2.403 114 F HA 0.553 5.078 4.527 -0.002 0.000 0.320 114 F C 1.324 177.165 175.800 0.068 0.000 1.176 114 F CA -0.095 57.945 58.000 0.067 0.000 1.206 114 F CB 0.970 40.016 39.000 0.077 0.000 1.235 114 F HN 0.792 nan 8.300 nan 0.000 0.565 115 S N -0.847 115.019 115.700 0.277 0.000 2.873 115 S HA 0.331 4.799 4.470 -0.002 0.000 0.303 115 S C 0.052 174.634 174.600 -0.029 0.000 1.222 115 S CA -0.668 57.601 58.200 0.115 0.000 0.923 115 S CB 1.109 64.385 63.200 0.127 0.000 1.286 115 S HN 0.329 nan 8.310 nan 0.000 0.571 116 D N 0.056 120.296 120.400 -0.267 0.000 2.224 116 D HA 0.098 4.737 4.640 -0.002 0.000 0.205 116 D C 0.869 176.783 176.300 -0.642 0.000 0.965 116 D CA 1.394 55.071 54.000 -0.539 0.000 0.852 116 D CB -0.269 40.035 40.800 -0.825 0.000 0.947 116 D HN 0.584 nan 8.370 nan 0.000 0.494 117 Y N -0.449 119.835 120.300 -0.027 0.000 2.458 117 Y HA 0.362 4.911 4.550 -0.002 0.000 0.256 117 Y C 0.673 176.553 175.900 -0.034 0.000 1.159 117 Y CA -0.150 57.917 58.100 -0.055 0.000 1.261 117 Y CB 0.647 39.084 38.460 -0.039 0.000 1.119 117 Y HN -0.199 nan 8.280 nan 0.000 0.524 118 I N 0.443 121.075 120.570 0.104 0.000 2.468 118 I HA 0.332 4.501 4.170 -0.002 0.000 0.284 118 I C -1.266 174.895 176.117 0.072 0.000 1.038 118 I CA -0.515 60.857 61.300 0.120 0.000 1.083 118 I CB 1.495 39.620 38.000 0.209 0.000 1.223 118 I HN 0.043 nan 8.210 nan 0.000 0.443 119 H N 7.219 126.194 119.070 -0.158 0.000 3.086 119 H HA 0.404 4.959 4.556 -0.001 0.000 0.353 119 H C -2.922 172.320 175.328 -0.143 0.000 1.134 119 H CA -1.051 54.792 56.048 -0.341 0.000 1.248 119 H CB 3.099 32.760 29.762 -0.169 0.000 1.878 119 H HN 0.209 nan 8.280 nan 0.000 0.527 120 P HA 0.091 nan 4.420 nan 0.000 0.275 120 P C -0.506 176.788 177.300 -0.011 0.000 1.228 120 P CA -0.243 62.723 63.100 -0.225 0.000 0.786 120 P CB 1.815 33.298 31.700 -0.362 0.000 0.927 121 V N 3.365 123.203 119.914 -0.127 0.000 2.997 121 V HA 0.249 4.368 4.120 -0.002 0.000 0.311 121 V C -0.060 175.825 176.094 -0.349 0.000 1.066 121 V CA -0.360 61.584 62.300 -0.595 0.000 1.039 121 V CB 1.150 32.326 31.823 -1.078 0.000 1.081 121 V HN 0.702 nan 8.190 nan 0.000 0.467 122 C N 4.988 124.033 119.300 -0.426 0.000 2.398 122 C HA 0.532 4.991 4.460 -0.002 0.000 0.364 122 C C 0.129 175.044 174.990 -0.126 0.000 1.219 122 C CA -0.899 57.925 59.018 -0.324 0.000 2.312 122 C CB 0.240 27.569 27.740 -0.685 0.000 2.428 122 C HN 0.734 nan 8.230 nan 0.000 0.564 123 L N 4.089 125.339 121.223 0.045 0.000 2.322 123 L HA 0.438 4.777 4.340 -0.002 0.000 0.279 123 L C -1.879 175.201 176.870 0.351 0.000 1.036 123 L CA -1.348 53.600 54.840 0.180 0.000 0.807 123 L CB 1.452 43.596 42.059 0.140 0.000 1.226 123 L HN 0.464 nan 8.230 nan 0.000 0.433 124 P HA 0.113 nan 4.420 nan 0.000 0.275 124 P C -1.442 175.948 177.300 0.149 0.000 1.228 124 P CA -0.470 62.752 63.100 0.202 0.000 0.786 124 P CB 0.920 32.615 31.700 -0.008 0.000 0.927 125 D N 0.417 120.803 120.400 -0.022 0.000 2.387 125 D HA 0.177 4.816 4.640 -0.002 0.000 0.251 125 D C 1.512 177.564 176.300 -0.412 0.000 1.141 125 D CA -0.823 53.163 54.000 -0.023 0.000 0.987 125 D CB 0.844 41.632 40.800 -0.019 0.000 1.116 125 D HN 0.250 nan 8.370 nan 0.000 0.491 126 R N -0.274 119.991 120.500 -0.391 0.000 2.096 126 R HA -0.213 4.126 4.340 -0.002 0.000 0.240 126 R C 1.475 177.452 176.300 -0.538 0.000 1.139 126 R CA 1.505 57.155 56.100 -0.749 0.000 0.952 126 R CB -0.094 30.134 30.300 -0.120 0.000 0.854 126 R HN 0.526 nan 8.270 nan 0.000 0.436 127 E N 0.168 120.187 120.200 -0.302 0.000 2.072 127 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 127 E C 0.380 176.812 176.600 -0.279 0.000 0.985 127 E CA 0.838 57.098 56.400 -0.234 0.000 0.801 127 E CB -0.367 29.244 29.700 -0.149 0.000 0.750 127 E HN 0.266 nan 8.360 nan 0.000 0.452 128 T N 2.672 117.022 114.554 -0.341 0.000 2.829 128 T HA 0.104 4.453 4.350 -0.002 0.000 0.293 128 T C 0.889 175.353 174.700 -0.392 0.000 0.970 128 T CA 0.190 62.041 62.100 -0.415 0.000 1.168 128 T CB 0.589 69.069 68.868 -0.646 0.000 0.911 128 T HN 0.051 nan 8.240 nan 0.000 0.535 129 L N 2.358 123.541 121.223 -0.067 0.000 2.072 129 L HA -0.111 4.228 4.340 -0.002 0.000 0.487 129 L C 0.520 177.405 176.870 0.024 0.000 0.716 129 L CA 0.777 55.618 54.840 0.002 0.000 3.179 129 L CB -1.307 40.681 42.059 -0.119 0.000 0.702 129 L HN 0.588 nan 8.230 nan 0.000 0.758 130 L N 2.678 123.824 121.223 -0.128 0.000 2.384 130 L HA 0.372 4.711 4.340 -0.002 0.000 0.258 130 L C 0.102 176.828 176.870 -0.239 0.000 1.266 130 L CA 0.866 55.553 54.840 -0.253 0.000 1.162 130 L CB -0.357 41.465 42.059 -0.395 0.000 1.375 130 L HN 0.149 nan 8.230 nan 0.000 0.420 131 Q N 2.367 122.022 119.800 -0.241 0.000 2.372 131 Q HA 0.552 4.891 4.340 -0.002 0.000 0.273 131 Q C -0.312 175.437 176.000 -0.418 0.000 1.078 131 Q CA -0.654 54.915 55.803 -0.390 0.000 0.806 131 Q CB 2.039 30.397 28.738 -0.633 0.000 1.332 131 Q HN 0.509 nan 8.270 nan 0.000 0.435 132 A N 0.478 123.102 122.820 -0.327 0.000 2.567 132 A HA 0.388 4.707 4.320 -0.002 0.000 0.240 132 A C 1.244 178.672 177.584 -0.261 0.000 1.053 132 A CA 1.471 53.359 52.037 -0.248 0.000 0.755 132 A CB -0.511 18.375 19.000 -0.190 0.000 0.978 132 A HN 1.105 nan 8.150 nan 0.000 0.507 133 G N 0.769 109.487 108.800 -0.137 0.000 2.284 133 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.230 133 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.230 133 G C 0.139 175.111 174.900 0.119 0.000 1.021 133 G CA 0.336 45.413 45.100 -0.040 0.000 0.619 133 G HN 0.791 nan 8.290 nan 0.000 0.510 134 Y N 1.906 122.169 120.300 -0.063 0.000 2.336 134 Y HA 0.590 5.139 4.550 -0.001 0.000 0.331 134 Y C 1.150 177.026 175.900 -0.039 0.000 1.211 134 Y CA -0.889 57.176 58.100 -0.058 0.000 1.346 134 Y CB 0.640 39.052 38.460 -0.079 0.000 1.271 134 Y HN 0.135 nan 8.280 nan 0.000 0.538 135 K N 1.218 121.681 120.400 0.106 0.000 2.123 135 K HA 0.688 5.007 4.320 -0.002 0.000 0.259 135 K C 0.239 176.824 176.600 -0.024 0.000 0.960 135 K CA -0.648 55.664 56.287 0.043 0.000 0.872 135 K CB 1.685 34.193 32.500 0.013 0.000 1.079 135 K HN 0.855 nan 8.250 nan 0.000 0.440 136 G N 0.809 109.526 108.800 -0.139 0.000 3.013 136 G HA2 0.561 4.520 3.960 -0.002 0.000 0.278 136 G HA3 0.561 4.520 3.960 -0.002 0.000 0.278 136 G C -1.389 173.138 174.900 -0.622 0.000 1.353 136 G CA -0.609 44.128 45.100 -0.604 0.000 1.043 136 G HN 0.510 nan 8.290 nan 0.000 0.523 137 R N -0.810 119.270 120.500 -0.700 0.000 2.628 137 R HA 0.628 4.967 4.340 -0.002 0.000 0.288 137 R C -1.759 174.360 176.300 -0.302 0.000 0.980 137 R CA -0.441 55.468 56.100 -0.319 0.000 0.891 137 R CB 2.248 32.521 30.300 -0.046 0.000 1.188 137 R HN 0.359 nan 8.270 nan 0.000 0.450 138 V N 2.721 122.576 119.914 -0.098 0.000 2.680 138 V HA 0.575 4.694 4.120 -0.002 0.000 0.309 138 V C -0.349 175.759 176.094 0.022 0.000 1.052 138 V CA -0.662 61.676 62.300 0.064 0.000 0.908 138 V CB 1.996 33.969 31.823 0.250 0.000 1.001 138 V HN 1.003 nan 8.190 nan 0.000 0.431 139 T N 0.237 114.797 114.554 0.009 0.000 2.903 139 T HA 0.961 5.310 4.350 -0.002 0.000 0.299 139 T C -0.221 174.394 174.700 -0.141 0.000 1.093 139 T CA -0.352 61.683 62.100 -0.108 0.000 1.002 139 T CB 2.154 70.913 68.868 -0.181 0.000 1.127 139 T HN 1.473 nan 8.240 nan 0.000 0.488 140 G N -0.270 108.360 108.800 -0.283 0.000 2.338 140 G HA2 0.419 4.377 3.960 -0.002 0.000 0.295 140 G HA3 0.419 4.377 3.960 -0.002 0.000 0.295 140 G C -1.297 173.413 174.900 -0.317 0.000 1.461 140 G CA -0.840 44.103 45.100 -0.262 0.000 0.817 140 G HN 0.665 nan 8.290 nan 0.000 0.556 141 W N 1.091 122.401 121.300 0.016 0.000 3.102 141 W HA 0.376 5.035 4.660 -0.002 0.000 0.401 141 W C 1.086 177.602 176.519 -0.005 0.000 1.070 141 W CA -0.150 57.191 57.345 -0.007 0.000 1.921 141 W CB 0.857 30.319 29.460 0.004 0.000 1.118 141 W HN 0.815 nan 8.180 nan 0.000 0.647 142 G N 1.424 110.323 108.800 0.166 0.000 2.611 142 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.273 142 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.273 142 G C 0.347 175.269 174.900 0.035 0.000 1.305 142 G CA -0.479 44.689 45.100 0.113 0.000 1.010 142 G HN -0.100 nan 8.290 nan 0.000 0.509 143 N N -0.572 118.137 118.700 0.014 0.000 2.345 143 N HA -0.027 4.712 4.740 -0.002 0.000 0.243 143 N C 1.042 176.486 175.510 -0.110 0.000 1.246 143 N CA -0.468 52.517 53.050 -0.108 0.000 0.863 143 N CB 1.032 39.505 38.487 -0.023 0.000 1.096 143 N HN 0.085 nan 8.380 nan 0.000 0.446 144 L N 1.060 122.146 121.223 -0.228 0.000 2.418 144 L HA 0.145 4.484 4.340 -0.002 0.000 0.218 144 L C 0.542 177.368 176.870 -0.073 0.000 1.125 144 L CA 1.427 56.181 54.840 -0.143 0.000 0.835 144 L CB -0.725 41.223 42.059 -0.185 0.000 0.953 144 L HN 0.506 nan 8.230 nan 0.000 0.454 145 K N -1.279 119.090 120.400 -0.052 0.000 2.533 145 K HA 0.186 4.505 4.320 -0.002 0.000 0.272 145 K C 0.646 177.394 176.600 0.247 0.000 0.985 145 K CA -0.435 55.916 56.287 0.107 0.000 0.876 145 K CB 1.772 34.371 32.500 0.165 0.000 1.452 145 K HN -0.099 nan 8.250 nan 0.000 0.439 146 E N -0.240 120.097 120.200 0.227 0.000 2.208 146 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 146 E C 0.358 177.138 176.600 0.300 0.000 0.988 146 E CA 0.902 57.443 56.400 0.236 0.000 0.828 146 E CB 0.321 30.106 29.700 0.142 0.000 0.763 146 E HN 0.325 nan 8.360 nan 0.000 0.478 147 T N -1.101 113.647 114.554 0.323 0.000 2.894 147 T HA 0.491 4.840 4.350 -0.002 0.000 0.309 147 T C -1.991 172.906 174.700 0.328 0.000 1.208 147 T CA -0.403 61.796 62.100 0.164 0.000 1.016 147 T CB 1.230 70.110 68.868 0.019 0.000 1.192 147 T HN 0.501 nan 8.240 nan 0.000 0.491 148 W N 2.559 123.871 121.300 0.021 0.000 3.670 148 W HA 0.615 5.274 4.660 -0.001 0.000 0.362 148 W C -1.171 175.359 176.519 0.017 0.000 2.933 148 W CA -0.621 56.736 57.345 0.020 0.000 1.471 148 W CB -0.259 29.215 29.460 0.023 0.000 1.610 148 W HN 0.736 nan 8.180 nan 0.000 0.576 149 K N 1.335 121.733 120.400 -0.003 0.000 2.489 149 K HA 0.353 4.672 4.320 -0.002 0.000 0.278 149 K C 1.128 177.546 176.600 -0.304 0.000 1.000 149 K CA 1.315 57.568 56.287 -0.058 0.000 1.012 149 K CB 0.991 33.464 32.500 -0.044 0.000 0.903 149 K HN 0.641 nan 8.250 nan 0.000 0.485 150 G N 2.749 111.214 108.800 -0.558 0.000 2.511 150 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.217 150 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.217 150 G C -0.231 174.201 174.900 -0.781 0.000 1.133 150 G CA 0.381 44.631 45.100 -1.416 0.000 0.792 150 G HN 0.571 nan 8.290 nan 0.000 0.539 151 Q N 0.234 119.816 119.800 -0.362 0.000 2.248 151 Q HA 0.445 4.784 4.340 -0.002 0.000 0.263 151 Q C -2.368 173.571 176.000 -0.101 0.000 1.007 151 Q CA -2.109 53.586 55.803 -0.179 0.000 0.877 151 Q CB 2.419 31.119 28.738 -0.062 0.000 1.315 151 Q HN 0.044 nan 8.270 nan 0.000 0.454 152 P HA 0.030 nan 4.420 nan 0.000 0.276 152 P C -0.113 177.203 177.300 0.027 0.000 1.252 152 P CA -0.130 62.964 63.100 -0.009 0.000 0.802 152 P CB 1.591 33.295 31.700 0.008 0.000 1.035 153 S N 0.586 116.291 115.700 0.008 0.000 2.388 153 S HA 0.046 4.515 4.470 -0.002 0.000 0.223 153 S C 0.915 175.524 174.600 0.016 0.000 1.034 153 S CA 0.835 59.040 58.200 0.009 0.000 0.963 153 S CB -0.485 62.713 63.200 -0.003 0.000 0.827 153 S HN 0.457 nan 8.310 nan 0.000 0.481 154 V N -0.579 119.323 119.914 -0.020 0.000 3.126 154 V HA 0.684 4.803 4.120 -0.002 0.000 0.314 154 V C -0.274 175.754 176.094 -0.109 0.000 1.138 154 V CA -1.491 60.726 62.300 -0.138 0.000 1.034 154 V CB 1.099 32.639 31.823 -0.471 0.000 1.075 154 V HN 0.253 nan 8.190 nan 0.000 0.442 155 L N 2.669 123.743 121.223 -0.249 0.000 2.615 155 L HA 0.218 4.557 4.340 -0.002 0.000 0.284 155 L C 0.241 176.896 176.870 -0.359 0.000 1.237 155 L CA 1.230 55.704 54.840 -0.610 0.000 0.905 155 L CB -0.175 41.500 42.059 -0.641 0.000 1.149 155 L HN 0.841 nan 8.230 nan 0.000 0.499 156 Q N 3.879 123.472 119.800 -0.345 0.000 2.226 156 Q HA 0.609 4.948 4.340 -0.002 0.000 0.256 156 Q C -1.017 174.881 176.000 -0.169 0.000 0.962 156 Q CA -0.523 55.169 55.803 -0.185 0.000 0.887 156 Q CB 2.324 30.989 28.738 -0.121 0.000 1.282 156 Q HN 0.583 nan 8.270 nan 0.000 0.449 157 V N 1.109 120.964 119.914 -0.099 0.000 2.925 157 V HA 0.786 4.905 4.120 -0.002 0.000 0.311 157 V C -1.578 174.504 176.094 -0.020 0.000 1.104 157 V CA -0.664 61.592 62.300 -0.073 0.000 0.954 157 V CB 2.379 34.151 31.823 -0.085 0.000 1.022 157 V HN 0.532 nan 8.190 nan 0.000 0.427 158 V N 5.757 125.672 119.914 0.002 0.000 2.969 158 V HA 0.643 4.762 4.120 -0.002 0.000 0.304 158 V C -1.350 174.766 176.094 0.037 0.000 1.192 158 V CA -0.672 61.654 62.300 0.043 0.000 0.962 158 V CB 2.647 34.516 31.823 0.076 0.000 1.045 158 V HN 1.003 nan 8.190 nan 0.000 0.428 159 N N 5.119 123.856 118.700 0.062 0.000 2.430 159 N HA 0.749 5.488 4.740 -0.002 0.000 0.292 159 N C -1.319 174.224 175.510 0.055 0.000 1.051 159 N CA -0.341 52.728 53.050 0.032 0.000 0.917 159 N CB 1.849 40.370 38.487 0.056 0.000 1.164 159 N HN 0.419 nan 8.380 nan 0.000 0.484 160 L N 2.490 123.699 121.223 -0.023 0.000 2.434 160 L HA 0.588 4.926 4.340 -0.002 0.000 0.260 160 L C -2.368 174.444 176.870 -0.097 0.000 0.983 160 L CA -1.965 52.801 54.840 -0.123 0.000 0.820 160 L CB 2.417 44.495 42.059 0.032 0.000 1.361 160 L HN 0.367 nan 8.230 nan 0.000 0.410 161 P HA 0.301 nan 4.420 nan 0.000 0.286 161 P C -0.606 176.665 177.300 -0.049 0.000 1.261 161 P CA -0.537 62.498 63.100 -0.108 0.000 0.821 161 P CB 1.230 32.831 31.700 -0.165 0.000 1.013 162 I N 2.568 123.132 120.570 -0.011 0.000 2.648 162 I HA 0.075 4.243 4.170 -0.002 0.000 0.284 162 I C 0.793 176.820 176.117 -0.149 0.000 1.153 162 I CA -0.172 61.071 61.300 -0.096 0.000 1.426 162 I CB 0.409 38.313 38.000 -0.161 0.000 1.381 162 I HN 0.102 nan 8.210 nan 0.000 0.571 163 V N 6.100 125.895 119.914 -0.198 0.000 2.713 163 V HA 0.212 4.331 4.120 -0.002 0.000 0.307 163 V C 0.164 176.125 176.094 -0.221 0.000 1.052 163 V CA -0.948 61.190 62.300 -0.270 0.000 0.967 163 V CB 1.817 33.323 31.823 -0.528 0.000 1.019 163 V HN 0.661 nan 8.190 nan 0.000 0.459 164 E N 2.377 122.460 120.200 -0.194 0.000 2.414 164 E HA 0.095 4.444 4.350 -0.002 0.000 0.263 164 E C 1.073 177.606 176.600 -0.111 0.000 1.000 164 E CA 0.141 56.461 56.400 -0.134 0.000 0.914 164 E CB 0.336 29.974 29.700 -0.104 0.000 0.948 164 E HN 0.387 nan 8.360 nan 0.000 0.444 165 R N 3.511 123.977 120.500 -0.057 0.000 2.083 165 R HA -0.141 4.198 4.340 -0.002 0.000 0.237 165 R C -0.780 175.527 176.300 0.012 0.000 1.137 165 R CA 1.517 57.615 56.100 -0.004 0.000 0.951 165 R CB -1.261 29.057 30.300 0.029 0.000 0.851 165 R HN 0.472 nan 8.270 nan 0.000 0.434 166 P HA -0.088 nan 4.420 nan 0.000 0.218 166 P C 1.343 178.654 177.300 0.018 0.000 1.149 166 P CA 0.957 64.068 63.100 0.018 0.000 0.817 166 P CB 0.076 31.780 31.700 0.007 0.000 0.785 167 V N -0.832 119.066 119.914 -0.027 0.000 2.427 167 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 167 V C 2.455 178.529 176.094 -0.034 0.000 1.051 167 V CA 1.807 64.080 62.300 -0.045 0.000 1.048 167 V CB -1.410 30.331 31.823 -0.138 0.000 0.666 167 V HN 0.209 nan 8.190 nan 0.000 0.456 168 c N -0.038 118.522 118.600 -0.067 0.000 2.429 168 c HA -0.146 4.423 4.570 -0.002 0.000 0.277 168 c C 2.737 176.991 174.090 0.274 0.000 1.262 168 c CA 0.888 57.255 56.329 0.063 0.000 1.733 168 c CB -0.972 41.575 42.510 0.062 0.000 2.010 168 c HN 0.538 nan 8.230 nan 0.000 0.483 169 K N 0.681 121.193 120.400 0.186 0.000 2.057 169 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 169 K C 1.296 177.986 176.600 0.150 0.000 1.049 169 K CA 1.442 57.832 56.287 0.172 0.000 0.931 169 K CB -0.298 32.270 32.500 0.114 0.000 0.714 169 K HN 0.429 nan 8.250 nan 0.000 0.440 170 D N 0.222 120.698 120.400 0.128 0.000 2.371 170 D HA -0.067 4.571 4.640 -0.002 0.000 0.221 170 D C 1.625 178.018 176.300 0.153 0.000 0.986 170 D CA 0.798 54.868 54.000 0.116 0.000 0.899 170 D CB 0.102 40.956 40.800 0.090 0.000 0.902 170 D HN 0.187 nan 8.370 nan 0.000 0.530 171 S N -1.756 114.079 115.700 0.224 0.000 2.548 171 S HA 0.073 4.542 4.470 -0.002 0.000 0.215 171 S C 0.911 175.650 174.600 0.233 0.000 0.976 171 S CA -0.111 58.249 58.200 0.265 0.000 0.908 171 S CB 0.566 64.030 63.200 0.439 0.000 0.781 171 S HN 0.069 nan 8.310 nan 0.000 0.519 172 T N -0.097 114.584 114.554 0.211 0.000 2.843 172 T HA 0.478 4.827 4.350 -0.002 0.000 0.302 172 T C -0.171 174.590 174.700 0.102 0.000 1.232 172 T CA -0.790 61.411 62.100 0.169 0.000 1.009 172 T CB 1.657 70.662 68.868 0.227 0.000 1.254 172 T HN 0.096 nan 8.240 nan 0.000 0.504 173 R N 1.208 121.742 120.500 0.057 0.000 2.280 173 R HA 0.357 4.696 4.340 -0.002 0.000 0.195 173 R C 0.500 176.785 176.300 -0.025 0.000 0.935 173 R CA 0.091 56.201 56.100 0.016 0.000 1.033 173 R CB 0.043 30.345 30.300 0.003 0.000 0.964 173 R HN 0.539 nan 8.270 nan 0.000 0.489 174 I N 1.642 122.183 120.570 -0.048 0.000 2.634 174 I HA 0.015 4.184 4.170 -0.002 0.000 0.284 174 I C 0.793 176.854 176.117 -0.093 0.000 1.124 174 I CA -0.210 60.999 61.300 -0.151 0.000 1.417 174 I CB 0.603 38.392 38.000 -0.351 0.000 1.396 174 I HN -0.021 nan 8.210 nan 0.000 0.571 175 R N 6.182 126.614 120.500 -0.114 0.000 2.370 175 R HA 0.212 4.551 4.340 -0.002 0.000 0.309 175 R C -0.861 175.429 176.300 -0.016 0.000 1.059 175 R CA -0.528 55.540 56.100 -0.053 0.000 0.981 175 R CB 0.397 30.657 30.300 -0.067 0.000 0.972 175 R HN 0.415 nan 8.270 nan 0.000 0.437 176 I N 5.706 126.311 120.570 0.059 0.000 2.291 176 I HA 0.048 4.217 4.170 -0.002 0.000 0.292 176 I C 1.055 177.245 176.117 0.122 0.000 1.064 176 I CA -0.125 61.259 61.300 0.140 0.000 1.269 176 I CB 0.379 38.517 38.000 0.230 0.000 1.418 176 I HN 0.694 nan 8.210 nan 0.000 0.485 177 T N 1.355 115.979 114.554 0.115 0.000 2.788 177 T HA 0.186 4.535 4.350 -0.002 0.000 0.287 177 T C 0.792 175.557 174.700 0.108 0.000 1.007 177 T CA -0.576 61.572 62.100 0.081 0.000 1.005 177 T CB 1.148 70.044 68.868 0.048 0.000 1.012 177 T HN 0.455 nan 8.240 nan 0.000 0.530 178 D N 0.557 120.995 120.400 0.065 0.000 2.378 178 D HA -0.010 4.629 4.640 -0.002 0.000 0.227 178 D C 0.738 177.061 176.300 0.038 0.000 1.012 178 D CA 0.418 54.451 54.000 0.054 0.000 0.905 178 D CB -0.157 40.650 40.800 0.011 0.000 0.895 178 D HN 0.500 nan 8.370 nan 0.000 0.532 179 N N 0.107 118.849 118.700 0.069 0.000 2.279 179 N HA 0.143 4.881 4.740 -0.002 0.000 0.226 179 N C 0.139 175.785 175.510 0.228 0.000 1.126 179 N CA 0.136 53.236 53.050 0.084 0.000 0.846 179 N CB 0.740 39.238 38.487 0.017 0.000 1.050 179 N HN 0.250 nan 8.380 nan 0.000 0.502 180 M N 0.119 119.892 119.600 0.289 0.000 2.631 180 M HA 0.521 5.000 4.480 -0.002 0.000 0.288 180 M C -1.180 175.357 176.300 0.396 0.000 1.260 180 M CA -1.064 54.425 55.300 0.316 0.000 0.842 180 M CB 2.537 35.341 32.600 0.341 0.000 1.743 180 M HN -0.061 nan 8.290 nan 0.000 0.461 181 F N -0.172 119.874 119.950 0.159 0.000 2.662 181 F HA 0.894 5.420 4.527 -0.002 0.000 0.312 181 F C -1.127 174.579 175.800 -0.158 0.000 1.113 181 F CA -1.418 56.577 58.000 -0.008 0.000 0.951 181 F CB 0.909 39.820 39.000 -0.149 0.000 1.344 181 F HN 0.892 nan 8.300 nan 0.000 0.462 182 c N 1.646 120.170 118.600 -0.126 0.000 2.779 182 c HA 1.035 5.604 4.570 -0.002 0.000 0.314 182 c C -0.655 173.304 174.090 -0.218 0.000 1.231 182 c CA -0.066 55.948 56.329 -0.525 0.000 1.652 182 c CB 0.872 42.636 42.510 -1.244 0.000 2.198 182 c HN 1.652 nan 8.230 nan 0.000 0.483 183 A N 1.185 123.917 122.820 -0.146 0.000 2.520 183 A HA 0.737 5.056 4.320 -0.002 0.000 0.298 183 A C -1.606 176.045 177.584 0.111 0.000 1.051 183 A CA -0.427 51.584 52.037 -0.044 0.000 0.690 183 A CB 0.672 19.626 19.000 -0.076 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.181 121.603 120.300 0.202 0.000 2.336 184 Y HA 0.263 4.812 4.550 -0.002 0.000 0.331 184 Y C 1.528 177.551 175.900 0.205 0.000 1.211 184 Y CA 0.274 58.475 58.100 0.169 0.000 1.346 184 Y CB 1.163 39.678 38.460 0.093 0.000 1.271 184 Y HN 0.749 nan 8.280 nan 0.000 0.538 185 K N 1.367 121.993 120.400 0.376 0.000 2.418 185 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 185 K C 0.012 176.719 176.600 0.177 0.000 1.035 185 K CA 0.153 56.614 56.287 0.290 0.000 1.003 185 K CB -0.003 32.643 32.500 0.243 0.000 0.793 185 K HN 0.618 nan 8.250 nan 0.000 0.494 186 K N 0.922 121.078 120.400 -0.406 0.000 2.734 186 K HA -0.263 4.056 4.320 -0.002 0.000 0.553 186 K C -0.136 176.223 176.600 -0.401 0.000 2.461 186 K CA 1.138 57.041 56.287 -0.640 0.000 1.892 186 K CB -0.034 31.575 32.500 -1.485 0.000 1.781 186 K HN 0.183 nan 8.250 nan 0.000 0.604 187 R N -0.263 120.147 120.500 -0.150 0.000 3.076 187 R HA 0.790 5.129 4.340 -0.002 0.000 0.239 187 R C -0.385 176.058 176.300 0.238 0.000 1.392 187 R CA -0.741 55.416 56.100 0.095 0.000 1.044 187 R CB 2.077 32.401 30.300 0.040 0.000 1.389 187 R HN 0.839 nan 8.270 nan 0.000 0.498 188 G N 0.915 109.828 108.800 0.188 0.000 2.535 188 G HA2 0.214 4.173 3.960 -0.002 0.000 0.662 188 G HA3 0.214 4.173 3.960 -0.002 0.000 0.662 188 G C -1.952 173.042 174.900 0.156 0.000 1.417 188 G CA -0.661 44.546 45.100 0.177 0.000 0.866 188 G HN 0.563 nan 8.290 nan 0.000 0.647 189 D N -0.480 119.995 120.400 0.124 0.000 2.742 189 D HA 0.752 5.391 4.640 -0.002 0.000 0.262 189 D C 0.346 176.711 176.300 0.109 0.000 1.240 189 D CA 0.703 54.774 54.000 0.118 0.000 0.752 189 D CB 1.602 42.448 40.800 0.076 0.000 1.290 189 D HN 1.212 nan 8.370 nan 0.000 0.420 190 A N 0.189 123.076 122.820 0.111 0.000 2.240 190 A HA 0.781 5.099 4.320 -0.002 0.000 0.292 190 A C 0.003 177.623 177.584 0.061 0.000 1.121 190 A CA -0.132 51.958 52.037 0.088 0.000 0.851 190 A CB 0.751 19.797 19.000 0.077 0.000 1.167 190 A HN 0.698 nan 8.150 nan 0.000 0.503 191 c N -1.875 116.766 118.600 0.068 0.000 3.316 191 c HA 0.583 5.152 4.570 -0.002 0.000 0.360 191 c C -0.800 173.355 174.090 0.108 0.000 1.560 191 c CA -0.541 55.838 56.329 0.085 0.000 1.229 191 c CB 0.578 43.140 42.510 0.085 0.000 1.823 191 c HN 0.990 nan 8.230 nan 0.000 0.440 192 E N 0.383 120.662 120.200 0.132 0.000 2.452 192 E HA 0.402 4.751 4.350 -0.002 0.000 0.261 192 E C 0.984 177.672 176.600 0.147 0.000 0.987 192 E CA 2.080 58.571 56.400 0.152 0.000 0.926 192 E CB 0.142 29.940 29.700 0.164 0.000 0.934 192 E HN 1.339 nan 8.360 nan 0.000 0.452 193 G N 3.057 111.952 108.800 0.158 0.000 2.234 193 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.235 193 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.235 193 G C 0.736 175.730 174.900 0.157 0.000 0.997 193 G CA 0.223 45.413 45.100 0.150 0.000 0.623 193 G HN 0.574 nan 8.290 nan 0.000 0.514 194 D N 1.064 121.549 120.400 0.141 0.000 2.350 194 D HA 0.218 4.857 4.640 -0.002 0.000 0.213 194 D C 1.318 177.697 176.300 0.132 0.000 1.031 194 D CA 0.628 54.706 54.000 0.130 0.000 0.861 194 D CB 0.194 41.055 40.800 0.101 0.000 0.926 194 D HN 0.362 nan 8.370 nan 0.000 0.520 195 S N -0.543 115.242 115.700 0.141 0.000 2.558 195 S HA 0.281 4.750 4.470 -0.002 0.000 0.291 195 S C 1.577 176.220 174.600 0.071 0.000 1.306 195 S CA 0.854 59.125 58.200 0.119 0.000 1.056 195 S CB 0.978 64.248 63.200 0.117 0.000 0.836 195 S HN 0.473 nan 8.310 nan 0.000 0.504 196 G N 1.935 110.779 108.800 0.073 0.000 2.253 196 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.251 196 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.251 196 G C 0.437 175.426 174.900 0.148 0.000 0.998 196 G CA -0.027 45.126 45.100 0.088 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 1.093 109.989 108.800 0.160 0.000 2.594 197 G HA2 0.554 4.512 3.960 -0.002 0.000 0.243 197 G HA3 0.554 4.512 3.960 -0.002 0.000 0.243 197 G C -1.900 173.134 174.900 0.223 0.000 1.229 197 G CA -0.070 45.136 45.100 0.176 0.000 0.843 197 G HN 0.395 nan 8.290 nan 0.000 0.578 198 P HA 0.316 nan 4.420 nan 0.000 0.290 198 P C -1.399 176.085 177.300 0.306 0.000 1.275 198 P CA -0.642 62.615 63.100 0.262 0.000 0.841 198 P CB 1.602 33.429 31.700 0.213 0.000 1.042 199 F N 4.571 124.630 119.950 0.180 0.000 2.361 199 F HA 0.393 4.919 4.527 -0.001 0.000 0.364 199 F C -0.472 175.401 175.800 0.122 0.000 1.117 199 F CA -0.571 57.493 58.000 0.108 0.000 1.071 199 F CB 0.711 39.684 39.000 -0.044 0.000 1.188 199 F HN 0.165 nan 8.300 nan 0.000 0.464 200 V N 4.393 124.266 119.914 -0.068 0.000 2.881 200 V HA 0.706 4.825 4.120 -0.002 0.000 0.316 200 V C -0.646 175.485 176.094 0.062 0.000 1.070 200 V CA -0.962 61.391 62.300 0.088 0.000 0.976 200 V CB 2.064 34.001 31.823 0.189 0.000 1.038 200 V HN 0.826 nan 8.190 nan 0.000 0.446 201 M N 2.508 122.215 119.600 0.178 0.000 2.386 201 M HA 0.504 4.983 4.480 -0.002 0.000 0.293 201 M C -0.904 175.341 176.300 -0.092 0.000 1.120 201 M CA -0.507 54.814 55.300 0.036 0.000 0.909 201 M CB 2.699 35.298 32.600 -0.001 0.000 1.661 201 M HN 0.804 nan 8.290 nan 0.000 0.452 202 K N 1.548 121.642 120.400 -0.509 0.000 2.253 202 K HA 0.360 4.679 4.320 -0.002 0.000 0.277 202 K C 0.264 176.604 176.600 -0.432 0.000 1.053 202 K CA -0.085 55.684 56.287 -0.863 0.000 0.892 202 K CB 1.532 33.063 32.500 -1.614 0.000 1.102 202 K HN 0.781 nan 8.250 nan 0.000 0.469 203 S N 3.841 119.402 115.700 -0.233 0.000 2.154 203 S HA -0.159 4.310 4.470 -0.002 0.000 0.154 203 S C 0.855 175.339 174.600 -0.193 0.000 1.392 203 S CA 1.433 59.536 58.200 -0.162 0.000 2.418 203 S CB -0.243 62.942 63.200 -0.025 0.000 0.325 203 S HN 1.015 nan 8.310 nan 0.000 0.348 204 N N 1.829 120.509 118.700 -0.033 0.000 2.339 204 N HA -0.337 4.402 4.740 -0.002 0.000 0.233 204 N C 0.047 175.546 175.510 -0.018 0.000 1.347 204 N CA 1.948 54.995 53.050 -0.006 0.000 0.817 204 N CB -2.309 36.200 38.487 0.038 0.000 1.269 204 N HN 0.685 nan 8.380 nan 0.000 0.608 205 N N -2.759 115.905 118.700 -0.061 0.000 2.936 205 N HA -0.207 4.532 4.740 -0.002 0.000 0.236 205 N C -0.699 174.734 175.510 -0.128 0.000 0.930 205 N CA 1.434 54.421 53.050 -0.105 0.000 0.966 205 N CB -1.092 37.361 38.487 -0.056 0.000 1.090 205 N HN 0.693 nan 8.380 nan 0.000 0.592 206 R N -0.569 119.885 120.500 -0.077 0.000 2.500 206 R HA 0.316 4.654 4.340 -0.002 0.000 0.275 206 R C -0.154 176.024 176.300 -0.204 0.000 1.051 206 R CA -0.387 55.644 56.100 -0.116 0.000 1.088 206 R CB 0.543 30.720 30.300 -0.205 0.000 1.063 206 R HN 0.042 nan 8.270 nan 0.000 0.511 207 W N 1.746 122.906 121.300 -0.234 0.000 2.351 207 W HA 0.269 4.927 4.660 -0.003 0.000 0.311 207 W C -0.505 175.705 176.519 -0.516 0.000 1.168 207 W CA 0.017 57.206 57.345 -0.259 0.000 1.200 207 W CB 0.573 29.850 29.460 -0.305 0.000 1.221 207 W HN 0.400 nan 8.180 nan 0.000 0.519 208 Y N 1.268 121.557 120.300 -0.018 0.000 2.446 208 Y HA 0.239 4.787 4.550 -0.002 0.000 0.345 208 Y C 0.107 175.986 175.900 -0.035 0.000 0.984 208 Y CA -1.346 56.717 58.100 -0.062 0.000 1.058 208 Y CB 1.875 40.306 38.460 -0.047 0.000 1.220 208 Y HN 0.295 nan 8.280 nan 0.000 0.455 209 Q N 3.255 123.112 119.800 0.096 0.000 2.349 209 Q HA 0.236 4.575 4.340 -0.002 0.000 0.254 209 Q C -0.081 176.051 176.000 0.221 0.000 0.980 209 Q CA -0.404 55.471 55.803 0.119 0.000 0.924 209 Q CB 0.666 29.436 28.738 0.054 0.000 1.209 209 Q HN 0.753 nan 8.270 nan 0.000 0.445 210 M N 1.883 121.653 119.600 0.283 0.000 2.534 210 M HA 0.311 4.790 4.480 -0.002 0.000 0.263 210 M C 0.684 177.208 176.300 0.374 0.000 1.152 210 M CA 0.482 55.930 55.300 0.247 0.000 1.145 210 M CB 0.260 32.944 32.600 0.140 0.000 1.333 210 M HN 0.564 nan 8.290 nan 0.000 0.477 211 G N 0.325 109.416 108.800 0.486 0.000 2.708 211 G HA2 0.736 4.695 3.960 -0.002 0.000 0.289 211 G HA3 0.736 4.695 3.960 -0.002 0.000 0.289 211 G C -1.535 173.588 174.900 0.372 0.000 1.416 211 G CA -0.613 44.756 45.100 0.448 0.000 0.829 211 G HN 0.118 nan 8.290 nan 0.000 0.480 212 I N 0.674 121.423 120.570 0.298 0.000 2.466 212 I HA 0.264 4.433 4.170 -0.002 0.000 0.289 212 I C 0.063 176.313 176.117 0.221 0.000 1.026 212 I CA -1.042 60.416 61.300 0.264 0.000 1.078 212 I CB 2.261 40.378 38.000 0.195 0.000 1.249 212 I HN 0.133 nan 8.210 nan 0.000 0.429 213 V N 5.118 125.162 119.914 0.216 0.000 2.539 213 V HA -0.068 4.051 4.120 -0.002 0.000 0.300 213 V C 0.921 177.015 176.094 -0.000 0.000 1.019 213 V CA 0.957 63.237 62.300 -0.033 0.000 1.160 213 V CB 0.885 32.744 31.823 0.060 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 5.121 120.759 115.700 -0.104 0.000 3.148 214 S HA 0.330 4.799 4.470 -0.002 0.000 0.246 214 S C -0.082 174.703 174.600 0.309 0.000 1.041 214 S CA 0.027 58.341 58.200 0.189 0.000 0.813 214 S CB 0.516 63.854 63.200 0.229 0.000 0.813 214 S HN 0.880 nan 8.310 nan 0.000 0.546 215 W N -0.190 121.088 121.300 -0.037 0.000 2.937 215 W HA 0.624 5.283 4.660 -0.002 0.000 0.360 215 W C -0.513 176.029 176.519 0.038 0.000 1.215 215 W CA -0.514 56.813 57.345 -0.030 0.000 1.183 215 W CB 0.305 29.721 29.460 -0.073 0.000 1.458 215 W HN 0.463 nan 8.180 nan 0.000 0.574 216 G N 0.174 109.227 108.800 0.422 0.000 2.548 216 G HA2 0.519 4.478 3.960 -0.002 0.000 0.301 216 G HA3 0.519 4.478 3.960 -0.002 0.000 0.301 216 G C -2.011 173.112 174.900 0.372 0.000 1.349 216 G CA -0.806 44.456 45.100 0.270 0.000 0.792 216 G HN 0.527 nan 8.290 nan 0.000 0.481 220 c N 0.576 119.223 118.600 0.077 0.000 3.327 220 c HA 0.796 5.364 4.570 -0.002 0.000 0.192 220 c C 0.168 174.289 174.090 0.052 0.000 1.603 220 c CA -0.566 55.804 56.329 0.069 0.000 1.222 220 c CB -1.264 41.298 42.510 0.086 0.000 1.981 220 c HN 0.652 nan 8.230 nan 0.000 0.563 221 R N 0.230 120.725 120.500 -0.009 0.000 3.112 221 R HA 0.165 4.503 4.340 -0.002 0.000 0.271 221 R C -2.065 174.198 176.300 -0.061 0.000 1.008 221 R CA -0.707 55.384 56.100 -0.016 0.000 0.903 221 R CB 0.718 31.017 30.300 -0.001 0.000 1.267 221 R HN 0.243 nan 8.270 nan 0.000 0.514 222 D N 0.644 121.019 120.400 -0.041 0.000 2.390 222 D HA 0.224 4.863 4.640 -0.002 0.000 0.249 222 D C 1.280 177.530 176.300 -0.083 0.000 1.144 222 D CA 1.836 55.803 54.000 -0.054 0.000 0.880 222 D CB 1.308 42.100 40.800 -0.014 0.000 1.182 222 D HN 0.787 nan 8.370 nan 0.000 0.451 223 G N 1.869 110.580 108.800 -0.149 0.000 2.179 223 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 223 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 223 G C 0.419 175.166 174.900 -0.255 0.000 0.977 223 G CA 0.167 45.191 45.100 -0.127 0.000 0.641 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.555 119.595 120.400 -0.417 0.000 2.221 224 K HA 0.774 5.093 4.320 -0.002 0.000 0.243 224 K C -0.881 175.267 176.600 -0.752 0.000 0.968 224 K CA -0.628 55.459 56.287 -0.334 0.000 0.846 224 K CB 1.599 34.047 32.500 -0.086 0.000 1.141 224 K HN 0.197 nan 8.250 nan 0.000 0.434 225 Y N -1.526 118.778 120.300 0.006 0.000 2.553 225 Y HA 0.403 4.951 4.550 -0.002 0.000 0.347 225 Y C 0.743 176.470 175.900 -0.289 0.000 1.019 225 Y CA -1.114 56.889 58.100 -0.162 0.000 1.032 225 Y CB 1.908 40.177 38.460 -0.319 0.000 1.284 225 Y HN 0.689 nan 8.280 nan 0.000 0.466 226 G N 1.235 109.957 108.800 -0.131 0.000 2.432 226 G HA2 0.442 4.401 3.960 -0.002 0.000 0.257 226 G HA3 0.442 4.401 3.960 -0.002 0.000 0.257 226 G C -1.388 173.108 174.900 -0.674 0.000 1.238 226 G CA -0.100 44.832 45.100 -0.281 0.000 0.838 226 G HN 0.328 nan 8.290 nan 0.000 0.547 227 F N 0.354 119.772 119.950 -0.887 0.000 2.450 227 F HA 0.576 5.102 4.527 -0.002 0.000 0.332 227 F C -0.406 174.741 175.800 -1.089 0.000 1.093 227 F CA -0.397 57.008 58.000 -0.991 0.000 1.003 227 F CB 2.078 40.045 39.000 -1.721 0.000 1.151 227 F HN 0.333 nan 8.300 nan 0.000 0.474 228 Y N -0.243 119.659 120.300 -0.662 0.000 2.499 228 Y HA 0.411 4.960 4.550 -0.002 0.000 0.347 228 Y C 0.095 175.724 175.900 -0.452 0.000 0.987 228 Y CA -1.447 56.254 58.100 -0.664 0.000 1.044 228 Y CB 1.640 39.323 38.460 -1.294 0.000 1.245 228 Y HN 0.398 nan 8.280 nan 0.000 0.461 229 T N 2.541 117.095 114.554 0.000 0.000 2.870 229 T HA -0.027 4.322 4.350 -0.002 0.000 0.300 229 T C -0.203 174.632 174.700 0.226 0.000 0.989 229 T CA -0.103 62.076 62.100 0.131 0.000 1.139 229 T CB -0.161 68.799 68.868 0.154 0.000 0.920 229 T HN 0.460 nan 8.240 nan 0.000 0.537 230 H N 4.595 123.798 119.070 0.223 0.000 3.205 230 H HA 0.155 4.710 4.556 -0.002 0.000 0.262 230 H C 1.081 176.564 175.328 0.258 0.000 1.333 230 H CA -0.564 55.700 56.048 0.360 0.000 1.499 230 H CB -0.158 29.792 29.762 0.314 0.000 1.609 230 H HN 0.396 nan 8.280 nan 0.000 0.498 231 V N 5.798 125.975 119.914 0.439 0.000 2.282 231 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 231 V C 2.203 178.503 176.094 0.343 0.000 1.057 231 V CA 2.058 64.567 62.300 0.348 0.000 1.032 231 V CB -0.889 31.117 31.823 0.305 0.000 0.645 231 V HN 0.579 nan 8.190 nan 0.000 0.447 232 F N 0.941 121.099 119.950 0.348 0.000 2.134 232 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 232 F C 2.575 178.484 175.800 0.181 0.000 1.097 232 F CA 1.513 59.662 58.000 0.249 0.000 1.264 232 F CB -0.338 38.798 39.000 0.227 0.000 1.001 232 F HN -0.057 nan 8.300 nan 0.000 0.479 233 R N 0.337 120.849 120.500 0.019 0.000 2.170 233 R HA -0.081 4.258 4.340 -0.002 0.000 0.242 233 R C 1.496 177.700 176.300 -0.161 0.000 1.145 233 R CA 1.124 57.084 56.100 -0.234 0.000 0.984 233 R CB -0.746 29.347 30.300 -0.344 0.000 0.869 233 R HN 0.372 nan 8.270 nan 0.000 0.455 234 L N -0.094 121.104 121.223 -0.041 0.000 3.066 234 L HA 0.196 4.535 4.340 -0.002 0.000 0.265 234 L C 1.802 178.740 176.870 0.113 0.000 1.232 234 L CA -0.149 54.727 54.840 0.060 0.000 1.031 234 L CB 0.264 42.381 42.059 0.097 0.000 1.379 234 L HN -0.049 nan 8.230 nan 0.000 0.563 235 K N 1.274 121.630 120.400 -0.074 0.000 2.148 235 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 235 K C 2.038 178.623 176.600 -0.024 0.000 1.050 235 K CA 1.153 57.411 56.287 -0.047 0.000 0.942 235 K CB 0.255 32.654 32.500 -0.169 0.000 0.724 235 K HN 0.182 nan 8.250 nan 0.000 0.446 236 K N -0.188 120.185 120.400 -0.045 0.000 2.063 236 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 236 K C 1.878 178.512 176.600 0.057 0.000 1.048 236 K CA 1.808 58.092 56.287 -0.005 0.000 0.928 236 K CB -0.319 32.183 32.500 0.005 0.000 0.713 236 K HN 0.299 nan 8.250 nan 0.000 0.442 237 W N 1.389 122.675 121.300 -0.024 0.000 2.381 237 W HA -0.112 4.547 4.660 -0.002 0.000 0.301 237 W C 1.466 177.948 176.519 -0.063 0.000 1.205 237 W CA 1.408 58.737 57.345 -0.026 0.000 1.285 237 W CB -0.163 29.324 29.460 0.045 0.000 1.133 237 W HN 0.013 nan 8.180 nan 0.000 0.521 238 I N 0.582 121.137 120.570 -0.025 0.000 2.163 238 I HA -0.388 3.781 4.170 -0.002 0.000 0.243 238 I C 2.726 178.580 176.117 -0.438 0.000 1.085 238 I CA 1.435 62.547 61.300 -0.315 0.000 1.347 238 I CB -0.791 37.181 38.000 -0.046 0.000 1.044 238 I HN 0.054 nan 8.210 nan 0.000 0.408 239 Q N 0.724 120.371 119.800 -0.255 0.000 2.096 239 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 239 Q C 2.160 177.987 176.000 -0.289 0.000 0.982 239 Q CA 1.627 57.287 55.803 -0.238 0.000 0.850 239 Q CB -0.361 28.302 28.738 -0.126 0.000 0.901 239 Q HN 0.486 nan 8.270 nan 0.000 0.422 240 K N 0.214 120.442 120.400 -0.288 0.000 1.991 240 K HA -0.148 4.171 4.320 -0.002 0.000 0.212 240 K C 2.103 178.493 176.600 -0.349 0.000 1.049 240 K CA 1.623 57.750 56.287 -0.268 0.000 0.932 240 K CB -0.103 32.266 32.500 -0.218 0.000 0.717 240 K HN -0.007 nan 8.250 nan 0.000 0.441 241 V N 1.782 121.338 119.914 -0.597 0.000 2.282 241 V HA -0.305 3.814 4.120 -0.002 0.000 0.249 241 V C 2.365 178.194 176.094 -0.442 0.000 1.057 241 V CA 2.146 64.082 62.300 -0.607 0.000 1.032 241 V CB -0.377 30.759 31.823 -1.145 0.000 0.645 241 V HN 0.367 nan 8.190 nan 0.000 0.447 242 I N -0.165 120.000 120.570 -0.675 0.000 2.252 242 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 242 I C 2.167 178.142 176.117 -0.238 0.000 1.102 242 I CA 1.454 62.365 61.300 -0.648 0.000 1.385 242 I CB -0.497 37.002 38.000 -0.834 0.000 1.064 242 I HN 0.324 nan 8.210 nan 0.000 0.414 243 D N 0.259 120.527 120.400 -0.221 0.000 2.224 243 D HA -0.194 4.445 4.640 -0.002 0.000 0.205 243 D C 2.071 178.286 176.300 -0.142 0.000 0.965 243 D CA 0.966 54.884 54.000 -0.138 0.000 0.852 243 D CB -0.106 40.616 40.800 -0.130 0.000 0.947 243 D HN 0.402 nan 8.370 nan 0.000 0.494 244 Q N -1.129 118.551 119.800 -0.201 0.000 2.245 244 Q HA -0.013 4.326 4.340 -0.002 0.000 0.201 244 Q C 0.412 176.027 176.000 -0.641 0.000 0.955 244 Q CA 0.690 56.248 55.803 -0.407 0.000 0.870 244 Q CB 0.241 28.701 28.738 -0.463 0.000 0.945 244 Q HN 0.201 nan 8.270 nan 0.000 0.461 245 F N -0.640 119.325 119.950 0.024 0.000 2.791 245 F HA 0.364 4.890 4.527 -0.002 0.000 0.316 245 F C 0.735 176.693 175.800 0.263 0.000 1.134 245 F CA 0.047 58.147 58.000 0.167 0.000 1.222 245 F CB 0.939 40.097 39.000 0.263 0.000 1.034 245 F HN 0.074 nan 8.300 nan 0.000 0.516 246 G N 0.000 108.971 108.800 0.285 0.000 5.446 246 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 246 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 246 G CA 0.000 45.268 45.100 0.280 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925