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 3oot_1_B DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.908 174.900 0.014 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -1 N N -0.768 117.941 118.700 0.015 0.000 2.273 -1 N HA 0.099 4.840 4.740 0.000 0.000 0.192 -1 N C 0.928 176.453 175.510 0.024 0.000 1.132 -1 N CA 0.959 54.021 53.050 0.019 0.000 0.887 -1 N CB 1.015 39.511 38.487 0.015 0.000 1.048 -1 N HN 0.790 nan 8.380 nan 0.000 0.490 0 T N -0.088 114.480 114.554 0.024 0.000 2.922 0 T HA 0.480 4.830 4.350 0.000 0.000 0.285 0 T C 0.383 175.108 174.700 0.041 0.000 1.005 0 T CA -0.420 61.697 62.100 0.029 0.000 1.061 0 T CB 1.842 70.724 68.868 0.023 0.000 1.007 0 T HN 0.078 nan 8.240 nan 0.000 0.502 1 T N -1.257 113.324 114.554 0.044 0.000 2.907 1 T HA 0.683 5.034 4.350 0.000 0.000 0.292 1 T C -0.578 174.147 174.700 0.043 0.000 1.043 1 T CA -0.887 61.246 62.100 0.056 0.000 1.003 1 T CB 1.768 70.674 68.868 0.064 0.000 1.084 1 T HN 0.837 nan 8.240 nan 0.000 0.483 2 S N 1.134 116.858 115.700 0.040 0.000 2.619 2 S HA 0.643 5.114 4.470 0.000 0.000 0.280 2 S C -0.664 173.933 174.600 -0.005 0.000 1.150 2 S CA -0.607 57.605 58.200 0.019 0.000 0.978 2 S CB 1.016 64.226 63.200 0.017 0.000 1.041 2 S HN 1.296 nan 8.310 nan 0.000 0.485 3 S N 3.525 119.219 115.700 -0.009 0.000 2.475 3 S HA 0.785 5.256 4.470 0.000 0.000 0.298 3 S C -0.774 173.789 174.600 -0.062 0.000 1.119 3 S CA -0.585 57.595 58.200 -0.033 0.000 1.085 3 S CB 1.355 64.562 63.200 0.012 0.000 1.028 3 S HN 0.584 nan 8.310 nan 0.000 0.489 4 V N 4.609 124.441 119.914 -0.136 0.000 2.384 4 V HA 0.382 4.502 4.120 0.000 0.000 0.287 4 V C -0.332 175.707 176.094 -0.092 0.000 1.020 4 V CA -0.938 61.278 62.300 -0.140 0.000 0.850 4 V CB 1.145 32.780 31.823 -0.314 0.000 0.987 4 V HN 0.829 nan 8.190 nan 0.000 0.436 5 I N 6.063 126.625 120.570 -0.013 0.000 2.496 5 I HA 0.302 4.473 4.170 0.000 0.000 0.285 5 I C 0.150 176.285 176.117 0.030 0.000 1.080 5 I CA 0.088 61.401 61.300 0.021 0.000 1.404 5 I CB 0.770 38.794 38.000 0.039 0.000 1.403 5 I HN 0.406 nan 8.210 nan 0.000 0.539 6 L N 5.410 126.654 121.223 0.034 0.000 2.334 6 L HA 0.509 4.849 4.340 0.000 0.000 0.272 6 L C 0.297 177.129 176.870 -0.062 0.000 1.020 6 L CA -0.660 54.196 54.840 0.026 0.000 0.812 6 L CB 1.752 43.874 42.059 0.104 0.000 1.264 6 L HN 0.487 nan 8.230 nan 0.000 0.439 7 T N 0.964 115.360 114.554 -0.264 0.000 2.795 7 T HA 0.209 4.559 4.350 0.000 0.000 0.282 7 T C -0.210 174.168 174.700 -0.536 0.000 0.980 7 T CA -0.450 61.398 62.100 -0.421 0.000 1.012 7 T CB 0.952 69.429 68.868 -0.653 0.000 0.936 7 T HN 0.391 nan 8.240 nan 0.000 0.457 8 N N 2.345 120.811 118.700 -0.390 0.000 2.439 8 N HA 0.138 4.878 4.740 0.000 0.000 0.249 8 N C -1.616 173.660 175.510 -0.390 0.000 1.003 8 N CA -0.603 52.088 53.050 -0.599 0.000 0.942 8 N CB 0.298 38.533 38.487 -0.421 0.000 1.115 8 N HN 0.648 nan 8.380 nan 0.000 0.505 9 Y N 5.797 125.805 120.300 -0.486 0.000 2.417 9 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 9 Y C 0.715 176.478 175.900 -0.229 0.000 0.961 9 Y CA -0.431 57.540 58.100 -0.215 0.000 1.215 9 Y CB 0.323 38.809 38.460 0.043 0.000 1.120 9 Y HN 0.628 nan 8.280 nan 0.000 0.499 10 M N 4.516 123.717 119.600 -0.665 0.000 2.703 10 M HA -0.386 4.094 4.480 0.000 0.000 0.186 10 M C -0.081 176.012 176.300 -0.344 0.000 0.582 10 M CA 1.453 56.417 55.300 -0.560 0.000 0.578 10 M CB -1.303 30.846 32.600 -0.751 0.000 2.115 10 M HN 0.791 nan 8.290 nan 0.000 0.611 11 D N -1.779 118.445 120.400 -0.294 0.000 3.046 11 D HA -0.167 4.473 4.640 0.000 0.000 0.210 11 D C 1.112 177.418 176.300 0.009 0.000 1.124 11 D CA 2.040 55.991 54.000 -0.083 0.000 0.986 11 D CB -1.166 39.766 40.800 0.220 0.000 1.118 11 D HN 0.847 nan 8.370 nan 0.000 0.416 12 T N -4.197 110.277 114.554 -0.134 0.000 2.971 12 T HA 0.243 4.593 4.350 0.000 0.000 0.252 12 T C 0.639 175.323 174.700 -0.028 0.000 1.022 12 T CA -0.056 61.995 62.100 -0.082 0.000 0.980 12 T CB 0.827 69.636 68.868 -0.097 0.000 1.044 12 T HN 0.099 nan 8.240 nan 0.000 0.501 13 Q N 0.182 119.943 119.800 -0.065 0.000 2.285 13 Q HA 0.510 4.851 4.340 0.000 0.000 0.269 13 Q C -2.069 173.820 176.000 -0.185 0.000 1.030 13 Q CA -0.701 55.153 55.803 0.084 0.000 0.788 13 Q CB 2.422 31.389 28.738 0.382 0.000 1.266 13 Q HN 0.464 nan 8.270 nan 0.000 0.438 14 Y N 2.242 122.477 120.300 -0.109 0.000 2.338 14 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 14 Y C -0.877 175.016 175.900 -0.012 0.000 0.965 14 Y CA -0.972 56.975 58.100 -0.254 0.000 1.208 14 Y CB 1.032 39.091 38.460 -0.667 0.000 1.132 14 Y HN 0.516 nan 8.280 nan 0.000 0.469 15 Y N 0.323 120.703 120.300 0.133 0.000 2.512 15 Y HA 1.003 5.554 4.550 0.000 0.000 0.348 15 Y C -0.102 175.912 175.900 0.189 0.000 0.990 15 Y CA -1.596 56.590 58.100 0.143 0.000 1.033 15 Y CB 1.457 39.978 38.460 0.102 0.000 1.259 15 Y HN 0.600 nan 8.280 nan 0.000 0.461 16 G N 0.754 109.825 108.800 0.451 0.000 3.108 16 G HA2 0.635 4.595 3.960 0.000 0.000 0.268 16 G HA3 0.635 4.595 3.960 0.000 0.000 0.268 16 G C -1.574 173.526 174.900 0.334 0.000 1.361 16 G CA -1.241 44.101 45.100 0.403 0.000 1.047 16 G HN 0.682 nan 8.290 nan 0.000 0.540 17 E N -0.813 119.545 120.200 0.264 0.000 2.212 17 E HA 0.539 4.890 4.350 0.000 0.000 0.268 17 E C -0.671 176.032 176.600 0.172 0.000 0.902 17 E CA -0.480 56.028 56.400 0.180 0.000 0.779 17 E CB 2.572 32.349 29.700 0.128 0.000 1.172 17 E HN 0.562 nan 8.360 nan 0.000 0.409 18 I N -1.990 118.651 120.570 0.119 0.000 2.828 18 I HA 0.788 4.958 4.170 0.000 0.000 0.302 18 I C -0.249 175.926 176.117 0.096 0.000 1.101 18 I CA -1.026 60.325 61.300 0.085 0.000 1.031 18 I CB 2.279 40.282 38.000 0.004 0.000 1.231 18 I HN 0.484 nan 8.210 nan 0.000 0.427 19 G N 5.113 113.953 108.800 0.067 0.000 2.470 19 G HA2 0.755 4.716 3.960 0.000 0.000 0.320 19 G HA3 0.755 4.716 3.960 0.000 0.000 0.320 19 G C -1.022 173.907 174.900 0.049 0.000 1.245 19 G CA -0.723 44.426 45.100 0.082 0.000 0.935 19 G HN 0.617 nan 8.290 nan 0.000 0.476 20 I N 1.837 122.471 120.570 0.106 0.000 2.436 20 I HA 0.697 4.867 4.170 0.000 0.000 0.289 20 I C 0.651 176.898 176.117 0.215 0.000 1.010 20 I CA -0.321 60.967 61.300 -0.020 0.000 1.098 20 I CB 1.753 39.480 38.000 -0.455 0.000 1.266 20 I HN 1.000 nan 8.210 nan 0.000 0.434 21 G N 4.087 113.003 108.800 0.193 0.000 2.710 21 G HA2 -0.115 3.845 3.960 0.000 0.000 0.668 21 G HA3 -0.115 3.845 3.960 0.000 0.000 0.668 21 G C -0.648 174.366 174.900 0.190 0.000 1.320 21 G CA -0.879 44.395 45.100 0.290 0.000 0.860 21 G HN 0.578 nan 8.290 nan 0.000 0.538 22 T N 3.343 118.002 114.554 0.176 0.000 2.864 22 T HA 0.656 5.007 4.350 0.000 0.000 0.299 22 T C -2.204 172.554 174.700 0.097 0.000 1.011 22 T CA -0.539 61.631 62.100 0.118 0.000 0.975 22 T CB 2.304 71.235 68.868 0.104 0.000 0.962 22 T HN 0.680 nan 8.240 nan 0.000 0.448 23 P HA 0.316 nan 4.420 nan 0.000 0.274 23 P C -2.846 174.507 177.300 0.087 0.000 1.237 23 P CA -1.752 61.388 63.100 0.067 0.000 0.793 23 P CB -0.379 31.347 31.700 0.043 0.000 0.977 24 P HA 0.134 nan 4.420 nan 0.000 0.265 24 P C -0.467 176.885 177.300 0.087 0.000 1.193 24 P CA 0.447 63.605 63.100 0.097 0.000 0.765 24 P CB 0.238 31.979 31.700 0.068 0.000 0.823 25 Q N 1.232 121.124 119.800 0.153 0.000 2.314 25 Q HA 0.297 4.637 4.340 0.000 0.000 0.259 25 Q C -0.372 175.600 176.000 -0.046 0.000 0.951 25 Q CA -0.332 55.518 55.803 0.078 0.000 0.909 25 Q CB 0.961 29.885 28.738 0.311 0.000 1.236 25 Q HN 0.364 nan 8.270 nan 0.000 0.444 26 T N 3.718 118.116 114.554 -0.261 0.000 2.780 26 T HA 0.423 4.774 4.350 0.000 0.000 0.294 26 T C -0.729 173.643 174.700 -0.547 0.000 0.949 26 T CA 0.054 62.013 62.100 -0.236 0.000 1.074 26 T CB 0.097 68.896 68.868 -0.114 0.000 0.910 26 T HN 0.238 nan 8.240 nan 0.000 0.501 27 F N 1.621 121.559 119.950 -0.019 0.000 2.551 27 F HA 0.459 4.987 4.527 0.001 0.000 0.316 27 F C 0.537 176.310 175.800 -0.045 0.000 1.089 27 F CA -1.292 56.681 58.000 -0.045 0.000 0.915 27 F CB 1.769 40.708 39.000 -0.103 0.000 1.186 27 F HN 0.210 nan 8.300 nan 0.000 0.456 28 K N 2.754 123.223 120.400 0.114 0.000 2.276 28 K HA 0.599 4.919 4.320 0.000 0.000 0.285 28 K C -0.880 175.731 176.600 0.017 0.000 1.062 28 K CA -0.566 55.761 56.287 0.066 0.000 0.918 28 K CB 1.292 33.727 32.500 -0.108 0.000 1.055 28 K HN 0.484 nan 8.250 nan 0.000 0.477 29 V N -0.280 119.616 119.914 -0.029 0.000 2.914 29 V HA 0.555 4.675 4.120 0.000 0.000 0.314 29 V C -0.419 175.476 176.094 -0.332 0.000 1.084 29 V CA -1.085 61.042 62.300 -0.287 0.000 0.963 29 V CB 1.901 33.393 31.823 -0.551 0.000 1.025 29 V HN 0.332 nan 8.190 nan 0.000 0.432 30 V N 3.068 122.650 119.914 -0.552 0.000 2.439 30 V HA 0.472 4.592 4.120 0.000 0.000 0.282 30 V C -0.555 175.262 176.094 -0.462 0.000 1.039 30 V CA -0.097 61.934 62.300 -0.448 0.000 0.913 30 V CB 1.217 32.565 31.823 -0.792 0.000 0.983 30 V HN 0.744 nan 8.190 nan 0.000 0.460 31 F N 3.168 123.089 119.950 -0.047 0.000 2.335 31 F HA 0.363 4.890 4.527 0.000 0.000 0.365 31 F C 0.306 176.098 175.800 -0.014 0.000 1.122 31 F CA -0.569 57.428 58.000 -0.006 0.000 1.151 31 F CB 0.771 39.827 39.000 0.092 0.000 1.282 31 F HN 0.445 nan 8.300 nan 0.000 0.513 32 D N 1.783 122.162 120.400 -0.034 0.000 2.392 32 D HA 0.152 4.792 4.640 0.000 0.000 0.228 32 D C 0.994 177.240 176.300 -0.092 0.000 1.074 32 D CA -0.391 53.550 54.000 -0.098 0.000 0.838 32 D CB 1.255 41.978 40.800 -0.129 0.000 1.067 32 D HN 0.522 nan 8.370 nan 0.000 0.511 33 T N 0.024 114.463 114.554 -0.193 0.000 3.088 33 T HA 0.109 4.459 4.350 0.000 0.000 0.259 33 T C 1.661 176.446 174.700 0.141 0.000 1.122 33 T CA 0.295 62.306 62.100 -0.149 0.000 1.095 33 T CB 0.125 68.585 68.868 -0.681 0.000 0.930 33 T HN 0.335 nan 8.240 nan 0.000 0.508 34 G N 1.083 109.935 108.800 0.086 0.000 3.088 34 G HA2 0.396 4.356 3.960 0.000 0.000 0.212 34 G HA3 0.396 4.356 3.960 0.000 0.000 0.212 34 G C 0.341 175.357 174.900 0.194 0.000 1.173 34 G CA 0.170 45.362 45.100 0.153 0.000 0.779 34 G HN 0.810 nan 8.290 nan 0.000 0.540 35 S N -2.100 113.714 115.700 0.190 0.000 2.625 35 S HA 0.584 5.055 4.470 0.000 0.000 0.271 35 S C 0.029 174.735 174.600 0.176 0.000 1.161 35 S CA -0.042 58.297 58.200 0.231 0.000 0.820 35 S CB 1.693 65.119 63.200 0.377 0.000 1.137 35 S HN -0.022 nan 8.310 nan 0.000 0.470 36 S N 0.384 116.185 115.700 0.167 0.000 2.666 36 S HA 0.356 4.827 4.470 0.000 0.000 0.239 36 S C -0.294 174.370 174.600 0.106 0.000 1.031 36 S CA -0.417 57.857 58.200 0.123 0.000 1.015 36 S CB -0.347 62.926 63.200 0.121 0.000 0.981 36 S HN 0.712 nan 8.310 nan 0.000 0.547 37 N N 1.079 119.866 118.700 0.146 0.000 2.417 37 N HA 0.550 5.290 4.740 0.000 0.000 0.300 37 N C -1.056 174.533 175.510 0.132 0.000 1.102 37 N CA -0.458 52.683 53.050 0.152 0.000 0.886 37 N CB 1.516 40.121 38.487 0.197 0.000 1.203 37 N HN -0.101 nan 8.380 nan 0.000 0.496 38 V N 2.638 122.608 119.914 0.093 0.000 2.427 38 V HA 0.578 4.698 4.120 0.000 0.000 0.286 38 V C -0.533 175.647 176.094 0.144 0.000 1.034 38 V CA -0.582 61.716 62.300 -0.004 0.000 0.893 38 V CB 0.198 31.998 31.823 -0.039 0.000 0.982 38 V HN 0.670 nan 8.190 nan 0.000 0.452 39 W N 4.693 125.940 121.300 -0.089 0.000 3.167 39 W HA 0.838 5.499 4.660 0.001 0.000 0.324 39 W C -1.678 174.711 176.519 -0.217 0.000 1.230 39 W CA -1.188 56.097 57.345 -0.101 0.000 1.184 39 W CB 1.326 30.728 29.460 -0.097 0.000 1.414 39 W HN 0.543 nan 8.180 nan 0.000 0.551 40 V N -1.414 118.568 119.914 0.114 0.000 3.007 40 V HA 0.683 4.803 4.120 0.000 0.000 0.311 40 V C -2.881 173.276 176.094 0.104 0.000 1.120 40 V CA -3.043 59.176 62.300 -0.135 0.000 0.980 40 V CB 1.781 33.101 31.823 -0.837 0.000 1.033 40 V HN 0.324 nan 8.190 nan 0.000 0.429 41 P HA 0.270 nan 4.420 nan 0.000 0.271 41 P C -0.328 177.052 177.300 0.134 0.000 1.216 41 P CA 0.409 63.577 63.100 0.112 0.000 0.776 41 P CB 0.838 32.626 31.700 0.146 0.000 0.881 42 S N 1.148 116.901 115.700 0.088 0.000 2.617 42 S HA 0.236 4.707 4.470 0.000 0.000 0.283 42 S C 1.473 176.154 174.600 0.135 0.000 1.189 42 S CA -0.112 58.169 58.200 0.135 0.000 1.036 42 S CB 0.318 63.553 63.200 0.058 0.000 1.014 42 S HN 0.450 nan 8.310 nan 0.000 0.522 43 S N 3.363 119.141 115.700 0.129 0.000 2.423 43 S HA -0.030 4.440 4.470 0.000 0.000 0.231 43 S C 1.243 175.893 174.600 0.084 0.000 1.014 43 S CA 0.760 59.007 58.200 0.080 0.000 0.965 43 S CB -0.405 62.808 63.200 0.021 0.000 0.785 43 S HN 0.759 nan 8.310 nan 0.000 0.495 44 K N 0.447 120.923 120.400 0.127 0.000 2.525 44 K HA 0.200 4.521 4.320 0.000 0.000 0.192 44 K C 1.172 177.853 176.600 0.135 0.000 1.029 44 K CA 0.050 56.423 56.287 0.144 0.000 1.029 44 K CB -0.390 32.251 32.500 0.234 0.000 0.814 44 K HN 0.530 nan 8.250 nan 0.000 0.503 45 c N -0.440 118.228 118.600 0.113 0.000 2.769 45 c HA 0.094 4.664 4.570 0.000 0.000 0.296 45 c C 1.783 175.957 174.090 0.139 0.000 1.538 45 c CA -0.244 56.148 56.329 0.106 0.000 2.178 45 c CB -0.519 42.027 42.510 0.060 0.000 2.077 45 c HN 0.721 nan 8.230 nan 0.000 0.648 46 L N -1.309 119.881 121.223 -0.055 0.000 5.276 46 L HA -0.255 4.085 4.340 0.000 0.000 0.452 46 L C -0.455 176.274 176.870 -0.234 0.000 1.027 46 L CA 1.270 56.013 54.840 -0.162 0.000 0.992 46 L CB -1.485 40.431 42.059 -0.238 0.000 1.651 46 L HN 0.753 nan 8.230 nan 0.000 0.768 47 Y N 0.408 120.722 120.300 0.023 0.000 2.535 47 Y HA 0.155 4.705 4.550 0.000 0.000 0.349 47 Y C 1.782 177.710 175.900 0.047 0.000 0.992 47 Y CA 0.303 58.428 58.100 0.041 0.000 1.248 47 Y CB 0.956 39.438 38.460 0.036 0.000 1.124 47 Y HN -0.061 nan 8.280 nan 0.000 0.520 48 T N 1.293 115.955 114.554 0.180 0.000 2.759 48 T HA -0.270 4.080 4.350 0.000 0.000 0.269 48 T C 2.165 177.004 174.700 0.233 0.000 1.042 48 T CA 1.576 63.781 62.100 0.175 0.000 1.140 48 T CB -0.081 68.912 68.868 0.209 0.000 0.864 48 T HN 0.771 nan 8.240 nan 0.000 0.455 49 A N 0.440 123.426 122.820 0.275 0.000 1.978 49 A HA -0.135 4.185 4.320 0.000 0.000 0.220 49 A C 2.588 180.356 177.584 0.307 0.000 1.170 49 A CA 1.391 53.625 52.037 0.329 0.000 0.636 49 A CB -1.213 17.992 19.000 0.343 0.000 0.810 49 A HN 0.642 nan 8.150 nan 0.000 0.448 50 c N -1.480 117.240 118.600 0.199 0.000 2.468 50 c HA 0.072 4.642 4.570 0.000 0.000 0.277 50 c C 2.619 176.726 174.090 0.029 0.000 1.400 50 c CA 0.694 57.105 56.329 0.136 0.000 1.770 50 c CB -0.981 41.605 42.510 0.127 0.000 1.905 50 c HN 0.473 nan 8.230 nan 0.000 0.519 51 V N -0.821 119.037 119.914 -0.094 0.000 2.488 51 V HA -0.149 3.971 4.120 0.000 0.000 0.246 51 V C 1.576 177.345 176.094 -0.542 0.000 1.046 51 V CA 1.740 63.821 62.300 -0.364 0.000 1.053 51 V CB -0.675 30.818 31.823 -0.549 0.000 0.679 51 V HN 0.576 nan 8.190 nan 0.000 0.458 52 Y N -1.496 118.760 120.300 -0.073 0.000 2.466 52 Y HA 0.268 4.819 4.550 0.000 0.000 0.272 52 Y C 0.976 176.637 175.900 -0.397 0.000 1.169 52 Y CA -0.200 57.767 58.100 -0.222 0.000 1.285 52 Y CB -0.127 38.175 38.460 -0.262 0.000 1.078 52 Y HN 0.358 nan 8.280 nan 0.000 0.523 53 H N -0.697 118.410 119.070 0.062 0.000 2.670 53 H HA 0.325 4.881 4.556 0.000 0.000 0.361 53 H C -0.464 174.898 175.328 0.057 0.000 1.169 53 H CA -1.431 54.647 56.048 0.051 0.000 1.198 53 H CB 1.258 31.058 29.762 0.064 0.000 1.700 53 H HN -0.190 nan 8.280 nan 0.000 0.542 54 K N 1.963 122.494 120.400 0.218 0.000 2.368 54 K HA 0.206 4.526 4.320 0.000 0.000 0.282 54 K C -1.176 175.630 176.600 0.344 0.000 1.035 54 K CA -0.077 56.296 56.287 0.144 0.000 0.973 54 K CB 0.177 32.650 32.500 -0.045 0.000 0.957 54 K HN 0.388 nan 8.250 nan 0.000 0.474 55 L N 4.718 126.108 121.223 0.279 0.000 2.325 55 L HA 0.442 4.783 4.340 0.000 0.000 0.278 55 L C -0.251 176.903 176.870 0.474 0.000 1.023 55 L CA -1.188 53.860 54.840 0.347 0.000 0.811 55 L CB 0.895 43.062 42.059 0.180 0.000 1.249 55 L HN 0.567 nan 8.230 nan 0.000 0.431 56 F N 2.300 122.462 119.950 0.354 0.000 2.424 56 F HA 0.219 4.746 4.527 0.000 0.000 0.356 56 F C 0.137 176.043 175.800 0.177 0.000 1.110 56 F CA -0.383 57.825 58.000 0.347 0.000 1.161 56 F CB 0.567 39.667 39.000 0.167 0.000 1.115 56 F HN 0.369 nan 8.300 nan 0.000 0.507 57 D N 5.255 125.337 120.400 -0.531 0.000 2.454 57 D HA 0.329 4.969 4.640 0.000 0.000 0.225 57 D C 0.728 176.501 176.300 -0.879 0.000 1.081 57 D CA 0.064 53.764 54.000 -0.499 0.000 0.864 57 D CB 1.689 42.341 40.800 -0.248 0.000 1.040 57 D HN 0.725 nan 8.370 nan 0.000 0.517 58 A N 2.833 125.166 122.820 -0.812 0.000 2.019 58 A HA -0.165 4.155 4.320 0.000 0.000 0.219 58 A C 2.150 179.443 177.584 -0.485 0.000 1.164 58 A CA 1.803 53.358 52.037 -0.804 0.000 0.644 58 A CB -0.372 17.983 19.000 -1.075 0.000 0.805 58 A HN 0.593 nan 8.150 nan 0.000 0.449 59 S N 0.672 116.178 115.700 -0.324 0.000 2.383 59 S HA -0.215 4.256 4.470 0.000 0.000 0.229 59 S C 1.107 175.638 174.600 -0.115 0.000 1.030 59 S CA 1.727 59.826 58.200 -0.169 0.000 1.002 59 S CB -0.673 62.454 63.200 -0.123 0.000 0.829 59 S HN 0.525 nan 8.310 nan 0.000 0.467 60 D N 1.245 121.557 120.400 -0.146 0.000 2.363 60 D HA 0.206 4.847 4.640 0.000 0.000 0.226 60 D C 0.354 176.639 176.300 -0.025 0.000 1.020 60 D CA 0.425 54.377 54.000 -0.081 0.000 0.892 60 D CB 0.075 40.822 40.800 -0.088 0.000 0.900 60 D HN 0.370 nan 8.370 nan 0.000 0.531 61 S N -0.492 115.202 115.700 -0.010 0.000 2.437 61 S HA 0.276 4.746 4.470 0.000 0.000 0.305 61 S C 1.221 175.917 174.600 0.161 0.000 1.109 61 S CA -0.645 57.629 58.200 0.123 0.000 1.099 61 S CB 1.020 64.380 63.200 0.267 0.000 1.004 61 S HN 0.112 nan 8.310 nan 0.000 0.475 62 S N 3.128 118.914 115.700 0.143 0.000 2.470 62 S HA -0.042 4.428 4.470 0.000 0.000 0.225 62 S C 1.493 176.186 174.600 0.155 0.000 1.006 62 S CA 0.734 59.012 58.200 0.130 0.000 0.934 62 S CB -0.317 62.937 63.200 0.090 0.000 0.778 62 S HN 0.766 nan 8.310 nan 0.000 0.517 63 S N -0.224 115.588 115.700 0.186 0.000 2.548 63 S HA 0.194 4.664 4.470 0.000 0.000 0.215 63 S C 0.321 175.058 174.600 0.227 0.000 0.976 63 S CA -0.723 57.583 58.200 0.175 0.000 0.908 63 S CB -0.917 62.375 63.200 0.153 0.000 0.781 63 S HN 0.610 nan 8.310 nan 0.000 0.519 64 Y N 3.257 123.667 120.300 0.183 0.000 2.717 64 Y HA 0.258 4.809 4.550 0.000 0.000 0.330 64 Y C 0.061 176.060 175.900 0.165 0.000 1.217 64 Y CA 0.220 58.454 58.100 0.224 0.000 1.506 64 Y CB 0.418 39.038 38.460 0.266 0.000 1.268 64 Y HN -0.080 nan 8.280 nan 0.000 0.561 65 K N 6.761 126.848 120.400 -0.521 0.000 2.450 65 K HA 0.096 4.416 4.320 0.000 0.000 0.257 65 K C -0.833 175.292 176.600 -0.793 0.000 0.953 65 K CA -0.684 55.315 56.287 -0.480 0.000 0.844 65 K CB 0.731 33.116 32.500 -0.192 0.000 1.103 65 K HN 0.853 nan 8.250 nan 0.000 0.429 66 H N 3.238 121.837 119.070 -0.786 0.000 2.771 66 H HA 0.071 4.627 4.556 0.000 0.000 0.364 66 H C -0.316 174.904 175.328 -0.180 0.000 1.133 66 H CA 1.180 56.985 56.048 -0.406 0.000 1.423 66 H CB 1.087 30.804 29.762 -0.075 0.000 1.425 66 H HN 0.706 nan 8.280 nan 0.000 0.606 67 N N 1.613 119.846 118.700 -0.780 0.000 3.137 67 N HA -0.003 4.737 4.740 0.000 0.000 0.265 67 N C 0.965 176.099 175.510 -0.626 0.000 0.926 67 N CA 0.844 53.594 53.050 -0.500 0.000 1.169 67 N CB 0.267 38.604 38.487 -0.251 0.000 1.394 67 N HN 0.836 nan 8.380 nan 0.000 1.009 68 G N 0.953 109.497 108.800 -0.428 0.000 2.176 68 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 68 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 68 G C -0.116 174.760 174.900 -0.041 0.000 0.979 68 G CA 0.774 45.739 45.100 -0.225 0.000 0.641 68 G HN 0.466 nan 8.290 nan 0.000 0.530 69 T N 1.788 116.323 114.554 -0.032 0.000 2.867 69 T HA 0.312 4.663 4.350 0.000 0.000 0.297 69 T C 0.515 175.241 174.700 0.043 0.000 0.989 69 T CA 0.263 62.359 62.100 -0.007 0.000 1.159 69 T CB 1.212 70.062 68.868 -0.030 0.000 0.928 69 T HN 0.371 nan 8.240 nan 0.000 0.538 70 E N 3.200 123.423 120.200 0.038 0.000 2.415 70 E HA 0.115 4.465 4.350 0.000 0.000 0.263 70 E C -0.774 175.827 176.600 0.002 0.000 0.995 70 E CA 0.090 56.518 56.400 0.047 0.000 0.915 70 E CB 0.454 30.168 29.700 0.024 0.000 0.951 70 E HN 0.511 nan 8.360 nan 0.000 0.449 71 L N 3.374 124.585 121.223 -0.021 0.000 2.365 71 L HA 0.379 4.719 4.340 0.000 0.000 0.273 71 L C -0.799 176.008 176.870 -0.104 0.000 1.000 71 L CA -0.452 54.346 54.840 -0.070 0.000 0.819 71 L CB 2.273 44.272 42.059 -0.100 0.000 1.284 71 L HN 0.470 nan 8.230 nan 0.000 0.418 72 T N 5.052 119.538 114.554 -0.112 0.000 2.890 72 T HA 0.493 4.843 4.350 0.000 0.000 0.295 72 T C -0.555 174.037 174.700 -0.180 0.000 0.993 72 T CA -0.318 61.699 62.100 -0.139 0.000 0.979 72 T CB 0.978 69.788 68.868 -0.098 0.000 0.967 72 T HN 0.286 nan 8.240 nan 0.000 0.441 73 L N 4.873 125.941 121.223 -0.259 0.000 2.295 73 L HA 0.550 4.890 4.340 0.000 0.000 0.281 73 L C 0.503 177.082 176.870 -0.485 0.000 1.018 73 L CA -0.920 53.683 54.840 -0.395 0.000 0.841 73 L CB 0.778 42.584 42.059 -0.421 0.000 1.218 73 L HN 0.517 nan 8.230 nan 0.000 0.424 74 R N 2.069 122.317 120.500 -0.419 0.000 2.346 74 R HA 0.664 5.004 4.340 0.000 0.000 0.311 74 R C -1.412 174.690 176.300 -0.330 0.000 0.983 74 R CA -0.659 55.277 56.100 -0.272 0.000 0.880 74 R CB 0.974 31.214 30.300 -0.100 0.000 1.100 74 R HN 0.257 nan 8.270 nan 0.000 0.453 75 Y N 0.503 120.862 120.300 0.099 0.000 2.630 75 Y HA 0.293 4.844 4.550 0.001 0.000 0.337 75 Y C 1.378 177.334 175.900 0.094 0.000 1.051 75 Y CA -1.138 57.032 58.100 0.118 0.000 1.121 75 Y CB 2.107 40.677 38.460 0.183 0.000 1.299 75 Y HN 0.646 nan 8.280 nan 0.000 0.498 76 S N -0.401 115.460 115.700 0.268 0.000 2.383 76 S HA -0.187 4.283 4.470 0.000 0.000 0.229 76 S C 1.711 176.395 174.600 0.141 0.000 1.030 76 S CA 2.105 60.404 58.200 0.165 0.000 1.002 76 S CB -0.492 62.793 63.200 0.142 0.000 0.829 76 S HN 0.891 nan 8.310 nan 0.000 0.467 77 T N -1.948 112.695 114.554 0.148 0.000 3.044 77 T HA 0.528 4.878 4.350 0.000 0.000 0.250 77 T C 0.705 175.447 174.700 0.069 0.000 1.081 77 T CA 0.485 62.632 62.100 0.079 0.000 1.040 77 T CB 0.565 69.442 68.868 0.015 0.000 0.962 77 T HN 0.471 nan 8.240 nan 0.000 0.506 78 G N -0.376 108.524 108.800 0.167 0.000 2.320 78 G HA2 0.478 4.438 3.960 0.000 0.000 0.296 78 G HA3 0.478 4.438 3.960 0.000 0.000 0.296 78 G C -1.653 173.446 174.900 0.332 0.000 1.306 78 G CA -0.622 44.603 45.100 0.208 0.000 0.836 78 G HN 0.202 nan 8.290 nan 0.000 0.517 79 T N -0.181 114.542 114.554 0.283 0.000 2.893 79 T HA 0.738 5.088 4.350 0.000 0.000 0.293 79 T C -0.266 174.460 174.700 0.043 0.000 1.027 79 T CA -0.205 61.981 62.100 0.145 0.000 0.988 79 T CB 1.631 70.522 68.868 0.038 0.000 1.043 79 T HN 1.644 nan 8.240 nan 0.000 0.461 80 V N -0.442 119.373 119.914 -0.165 0.000 2.914 80 V HA 0.984 5.104 4.120 0.000 0.000 0.314 80 V C -0.553 175.315 176.094 -0.377 0.000 1.084 80 V CA -0.658 61.380 62.300 -0.437 0.000 0.963 80 V CB 2.116 33.365 31.823 -0.957 0.000 1.025 80 V HN 0.823 nan 8.190 nan 0.000 0.432 81 S N 0.989 116.469 115.700 -0.366 0.000 2.549 81 S HA 1.019 5.489 4.470 0.000 0.000 0.280 81 S C 0.124 174.571 174.600 -0.256 0.000 1.109 81 S CA 0.111 58.157 58.200 -0.257 0.000 0.905 81 S CB 1.802 64.906 63.200 -0.159 0.000 1.081 81 S HN 1.704 nan 8.310 nan 0.000 0.477 82 G N 1.007 109.697 108.800 -0.182 0.000 2.529 82 G HA2 0.647 4.607 3.960 0.000 0.000 0.238 82 G HA3 0.647 4.607 3.960 0.000 0.000 0.238 82 G C -1.999 172.885 174.900 -0.026 0.000 1.207 82 G CA -0.549 44.458 45.100 -0.156 0.000 0.928 82 G HN 0.816 nan 8.290 nan 0.000 0.495 83 F N -1.075 118.820 119.950 -0.092 0.000 2.643 83 F HA 0.844 5.371 4.527 0.000 0.000 0.314 83 F C -0.667 175.049 175.800 -0.140 0.000 1.096 83 F CA -1.545 56.396 58.000 -0.099 0.000 0.953 83 F CB 1.141 40.098 39.000 -0.072 0.000 1.345 83 F HN 0.433 nan 8.300 nan 0.000 0.468 84 L N 1.884 123.109 121.223 0.003 0.000 2.417 84 L HA 0.582 4.923 4.340 0.000 0.000 0.268 84 L C 0.008 176.782 176.870 -0.159 0.000 1.158 84 L CA -0.112 54.637 54.840 -0.152 0.000 0.819 84 L CB 1.384 43.372 42.059 -0.119 0.000 1.112 84 L HN 0.805 nan 8.230 nan 0.000 0.458 85 S N 1.011 116.457 115.700 -0.423 0.000 2.556 85 S HA 0.380 4.850 4.470 0.000 0.000 0.271 85 S C -1.342 172.943 174.600 -0.526 0.000 1.135 85 S CA -0.651 57.295 58.200 -0.424 0.000 0.858 85 S CB 2.384 65.329 63.200 -0.425 0.000 1.114 85 S HN 0.568 nan 8.310 nan 0.000 0.468 86 Q N 1.458 121.102 119.800 -0.260 0.000 2.353 86 Q HA 0.613 4.953 4.340 0.000 0.000 0.268 86 Q C -1.880 174.210 176.000 0.150 0.000 1.045 86 Q CA -0.466 55.303 55.803 -0.057 0.000 0.811 86 Q CB 1.529 30.221 28.738 -0.076 0.000 1.305 86 Q HN 0.681 nan 8.270 nan 0.000 0.447 87 D N 2.213 122.798 120.400 0.307 0.000 2.713 87 D HA 0.355 4.995 4.640 0.000 0.000 0.306 87 D C -1.278 175.121 176.300 0.165 0.000 1.299 87 D CA -0.489 53.691 54.000 0.300 0.000 0.823 87 D CB 1.484 42.559 40.800 0.459 0.000 1.353 87 D HN 0.586 nan 8.370 nan 0.000 0.447 88 I N 1.918 122.559 120.570 0.119 0.000 2.352 88 I HA 0.290 4.460 4.170 0.000 0.000 0.290 88 I C 0.022 176.143 176.117 0.008 0.000 1.036 88 I CA -0.217 61.120 61.300 0.062 0.000 1.336 88 I CB 0.639 38.683 38.000 0.075 0.000 1.407 88 I HN 0.155 nan 8.210 nan 0.000 0.497 89 I N 5.962 126.517 120.570 -0.025 0.000 2.377 89 I HA 0.275 4.446 4.170 0.000 0.000 0.293 89 I C -0.176 175.932 176.117 -0.015 0.000 0.987 89 I CA -0.408 60.852 61.300 -0.067 0.000 1.185 89 I CB 1.747 39.668 38.000 -0.131 0.000 1.341 89 I HN 0.453 nan 8.210 nan 0.000 0.455 90 T N 5.722 120.275 114.554 -0.000 0.000 2.756 90 T HA 0.429 4.779 4.350 0.000 0.000 0.290 90 T C -0.201 174.521 174.700 0.037 0.000 0.985 90 T CA -0.503 61.610 62.100 0.023 0.000 0.955 90 T CB 1.170 70.057 68.868 0.032 0.000 0.930 90 T HN 0.260 nan 8.240 nan 0.000 0.451 91 V N 1.979 121.918 119.914 0.043 0.000 2.325 91 V HA 0.604 4.725 4.120 0.000 0.000 0.280 91 V C 1.067 177.182 176.094 0.035 0.000 1.016 91 V CA -1.038 61.301 62.300 0.065 0.000 0.818 91 V CB 0.631 32.507 31.823 0.089 0.000 1.019 91 V HN 1.157 nan 8.190 nan 0.000 0.434 92 G N 3.197 112.017 108.800 0.033 0.000 2.412 92 G HA2 0.099 4.060 3.960 0.000 0.000 0.297 92 G HA3 0.099 4.060 3.960 0.000 0.000 0.297 92 G C 1.237 176.147 174.900 0.017 0.000 0.965 92 G CA 0.997 46.107 45.100 0.017 0.000 1.134 92 G HN 2.247 nan 8.290 nan 0.000 0.511 93 G N -1.289 107.524 108.800 0.022 0.000 2.279 93 G HA2 -0.249 3.712 3.960 0.000 0.000 0.223 93 G HA3 -0.249 3.712 3.960 0.000 0.000 0.223 93 G C 0.491 175.402 174.900 0.019 0.000 1.015 93 G CA 0.163 45.275 45.100 0.020 0.000 0.621 93 G HN 1.230 nan 8.290 nan 0.000 0.506 94 I N 1.941 122.522 120.570 0.019 0.000 2.395 94 I HA 0.479 4.649 4.170 0.000 0.000 0.289 94 I C 0.411 176.538 176.117 0.017 0.000 1.023 94 I CA -0.178 61.132 61.300 0.016 0.000 1.350 94 I CB 1.759 39.769 38.000 0.015 0.000 1.409 94 I HN 0.076 nan 8.210 nan 0.000 0.507 95 T N 6.290 120.853 114.554 0.014 0.000 2.771 95 T HA 0.558 4.908 4.350 0.000 0.000 0.281 95 T C -1.030 173.676 174.700 0.010 0.000 0.982 95 T CA -0.421 61.688 62.100 0.016 0.000 0.978 95 T CB 1.046 69.927 68.868 0.021 0.000 0.930 95 T HN 0.346 nan 8.240 nan 0.000 0.447 96 V N 5.221 125.141 119.914 0.010 0.000 2.733 96 V HA 0.603 4.723 4.120 0.000 0.000 0.306 96 V C 0.172 176.275 176.094 0.015 0.000 1.084 96 V CA -0.397 61.907 62.300 0.006 0.000 0.905 96 V CB 2.476 34.299 31.823 -0.001 0.000 1.010 96 V HN 1.003 nan 8.190 nan 0.000 0.424 100 M N 4.597 124.257 119.600 0.101 0.000 2.108 100 M HA 0.495 4.976 4.480 0.000 0.000 0.354 100 M C -0.902 175.459 176.300 0.102 0.000 1.229 100 M CA -0.221 55.103 55.300 0.039 0.000 1.081 100 M CB -0.258 32.333 32.600 -0.016 0.000 1.606 100 M HN 0.645 nan 8.290 nan 0.000 0.467 101 F N 0.485 120.385 119.950 -0.083 0.000 2.629 101 F HA 0.893 5.420 4.527 0.001 0.000 0.316 101 F C 0.014 175.750 175.800 -0.107 0.000 1.081 101 F CA -1.408 56.532 58.000 -0.101 0.000 0.954 101 F CB 0.817 39.713 39.000 -0.174 0.000 1.337 101 F HN 0.500 nan 8.300 nan 0.000 0.474 102 G N 0.549 109.357 108.800 0.013 0.000 2.353 102 G HA2 0.419 4.380 3.960 0.000 0.000 0.284 102 G HA3 0.419 4.380 3.960 0.000 0.000 0.284 102 G C -1.292 173.524 174.900 -0.140 0.000 1.172 102 G CA -0.555 44.466 45.100 -0.132 0.000 0.854 102 G HN 0.757 nan 8.290 nan 0.000 0.485 103 E N 1.796 121.704 120.200 -0.486 0.000 2.035 103 E HA 0.238 4.589 4.350 0.000 0.000 0.271 103 E C -0.297 176.014 176.600 -0.482 0.000 0.953 103 E CA -0.411 55.702 56.400 -0.477 0.000 0.777 103 E CB 1.434 30.606 29.700 -0.880 0.000 1.104 103 E HN 0.202 nan 8.360 nan 0.000 0.408 104 V N 3.820 123.590 119.914 -0.240 0.000 2.479 104 V HA -0.019 4.101 4.120 0.000 0.000 0.281 104 V C 1.393 177.357 176.094 -0.217 0.000 1.031 104 V CA 0.767 62.887 62.300 -0.299 0.000 1.038 104 V CB 0.991 32.547 31.823 -0.445 0.000 0.981 104 V HN 0.816 nan 8.190 nan 0.000 0.478 105 T N 0.906 115.338 114.554 -0.204 0.000 2.971 105 T HA 0.289 4.640 4.350 0.000 0.000 0.252 105 T C 0.360 174.902 174.700 -0.264 0.000 1.022 105 T CA -0.126 61.912 62.100 -0.104 0.000 0.980 105 T CB 0.233 69.139 68.868 0.064 0.000 1.044 105 T HN 0.607 nan 8.240 nan 0.000 0.501 106 E N 0.945 120.874 120.200 -0.452 0.000 2.255 106 E HA 0.533 4.883 4.350 0.000 0.000 0.256 106 E C -1.587 174.563 176.600 -0.751 0.000 0.887 106 E CA -0.231 55.662 56.400 -0.845 0.000 0.782 106 E CB 2.071 31.496 29.700 -0.459 0.000 1.214 106 E HN 0.255 nan 8.360 nan 0.000 0.417 107 M N 5.114 124.185 119.600 -0.882 0.000 2.060 107 M HA 0.332 4.812 4.480 0.000 0.000 0.275 107 M C -2.730 173.540 176.300 -0.052 0.000 0.919 107 M CA -2.028 53.012 55.300 -0.432 0.000 0.970 107 M CB 1.586 33.971 32.600 -0.358 0.000 1.670 107 M HN 0.186 nan 8.290 nan 0.000 0.440 108 P HA 0.147 nan 4.420 nan 0.000 0.271 108 P C 0.084 177.574 177.300 0.317 0.000 1.218 108 P CA 0.100 63.373 63.100 0.289 0.000 0.780 108 P CB 0.883 32.729 31.700 0.243 0.000 0.901 109 A N 3.565 126.533 122.820 0.246 0.000 1.978 109 A HA -0.096 4.225 4.320 0.000 0.000 0.220 109 A C 1.187 178.840 177.584 0.115 0.000 1.170 109 A CA 1.250 53.399 52.037 0.185 0.000 0.636 109 A CB -0.856 18.226 19.000 0.138 0.000 0.810 109 A HN 0.538 nan 8.150 nan 0.000 0.448 110 L N 0.360 121.637 121.223 0.090 0.000 2.276 110 L HA 0.333 4.673 4.340 0.000 0.000 0.286 110 L C -1.719 175.132 176.870 -0.031 0.000 1.024 110 L CA -1.353 53.494 54.840 0.012 0.000 0.826 110 L CB 2.275 44.347 42.059 0.021 0.000 1.211 110 L HN 0.109 nan 8.230 nan 0.000 0.422 111 P HA 0.103 nan 4.420 nan 0.000 0.275 111 P C 1.152 178.240 177.300 -0.353 0.000 1.310 111 P CA 0.108 63.019 63.100 -0.315 0.000 0.904 111 P CB 0.279 31.739 31.700 -0.399 0.000 1.381 112 F N -0.344 119.630 119.950 0.040 0.000 2.408 112 F HA -0.024 4.503 4.527 0.000 0.000 0.300 112 F C 2.373 178.214 175.800 0.068 0.000 1.090 112 F CA 0.975 58.981 58.000 0.011 0.000 1.427 112 F CB -0.887 38.131 39.000 0.030 0.000 1.070 112 F HN -0.140 nan 8.300 nan 0.000 0.549 113 M N -0.612 119.088 119.600 0.167 0.000 2.492 113 M HA -0.030 4.451 4.480 0.000 0.000 0.262 113 M C 1.908 178.202 176.300 -0.009 0.000 1.090 113 M CA 1.100 56.462 55.300 0.104 0.000 1.110 113 M CB -0.608 32.033 32.600 0.068 0.000 1.407 113 M HN 0.251 nan 8.290 nan 0.000 0.470 114 L N -0.476 120.721 121.223 -0.044 0.000 2.418 114 L HA 0.108 4.448 4.340 0.000 0.000 0.218 114 L C 1.148 177.944 176.870 -0.124 0.000 1.125 114 L CA -0.348 54.449 54.840 -0.072 0.000 0.835 114 L CB -0.576 41.449 42.059 -0.057 0.000 0.953 114 L HN 0.068 nan 8.230 nan 0.000 0.454 115 A N 0.296 122.986 122.820 -0.218 0.000 2.454 115 A HA 0.094 4.414 4.320 0.000 0.000 0.260 115 A C 1.069 178.424 177.584 -0.382 0.000 1.106 115 A CA -0.218 51.486 52.037 -0.555 0.000 0.780 115 A CB 0.402 18.681 19.000 -1.201 0.000 1.044 115 A HN 0.112 nan 8.150 nan 0.000 0.498 116 E N 1.592 121.532 120.200 -0.434 0.000 2.250 116 E HA 0.023 4.373 4.350 0.000 0.000 0.192 116 E C 0.206 176.503 176.600 -0.506 0.000 0.986 116 E CA 0.381 56.494 56.400 -0.478 0.000 0.849 116 E CB -0.091 29.218 29.700 -0.651 0.000 0.797 116 E HN 0.755 nan 8.360 nan 0.000 0.482 117 F N 0.376 120.071 119.950 -0.425 0.000 2.410 117 F HA 0.254 4.781 4.527 0.000 0.000 0.334 117 F C 1.005 176.633 175.800 -0.287 0.000 1.134 117 F CA -0.672 57.081 58.000 -0.412 0.000 1.227 117 F CB 0.591 39.419 39.000 -0.287 0.000 1.194 117 F HN -0.321 nan 8.300 nan 0.000 0.571 118 D N 1.136 121.485 120.400 -0.085 0.000 2.269 118 D HA 0.188 4.828 4.640 0.000 0.000 0.220 118 D C 0.939 177.103 176.300 -0.228 0.000 0.962 118 D CA 1.117 55.019 54.000 -0.163 0.000 0.884 118 D CB 0.138 41.039 40.800 0.168 0.000 1.023 118 D HN 0.732 nan 8.370 nan 0.000 0.484 119 G N -0.266 108.374 108.800 -0.266 0.000 3.105 119 G HA2 0.542 4.503 3.960 0.000 0.000 0.277 119 G HA3 0.542 4.503 3.960 0.000 0.000 0.277 119 G C -1.391 172.982 174.900 -0.879 0.000 1.375 119 G CA -0.328 44.286 45.100 -0.809 0.000 0.962 119 G HN -0.032 nan 8.290 nan 0.000 0.541 120 V N -0.488 118.635 119.914 -1.318 0.000 2.789 120 V HA 0.573 4.693 4.120 0.000 0.000 0.311 120 V C -0.691 174.967 176.094 -0.726 0.000 1.073 120 V CA -0.638 61.070 62.300 -0.987 0.000 0.921 120 V CB 2.013 33.252 31.823 -0.974 0.000 1.009 120 V HN 0.509 nan 8.190 nan 0.000 0.426 121 V N 3.242 122.799 119.914 -0.595 0.000 2.326 121 V HA 0.539 4.659 4.120 0.000 0.000 0.281 121 V C 0.756 176.708 176.094 -0.238 0.000 1.015 121 V CA -0.458 61.583 62.300 -0.432 0.000 0.823 121 V CB 1.509 32.979 31.823 -0.588 0.000 1.009 121 V HN 0.999 nan 8.190 nan 0.000 0.436 122 G N 5.228 113.956 108.800 -0.121 0.000 2.361 122 G HA2 0.365 4.325 3.960 0.000 0.000 0.260 122 G HA3 0.365 4.325 3.960 0.000 0.000 0.260 122 G C 0.474 175.356 174.900 -0.030 0.000 1.261 122 G CA -0.324 44.762 45.100 -0.024 0.000 0.897 122 G HN 0.531 nan 8.290 nan 0.000 0.499 123 M N 2.880 122.456 119.600 -0.041 0.000 2.405 123 M HA 0.204 4.685 4.480 0.000 0.000 0.292 123 M C 1.279 177.661 176.300 0.135 0.000 1.111 123 M CA -0.727 54.495 55.300 -0.130 0.000 0.979 123 M CB 0.295 32.672 32.600 -0.373 0.000 1.426 123 M HN 0.525 nan 8.290 nan 0.000 0.509 124 G N 0.053 108.957 108.800 0.174 0.000 2.508 124 G HA2 0.498 4.458 3.960 0.000 0.000 0.278 124 G HA3 0.498 4.458 3.960 0.000 0.000 0.278 124 G C -0.749 174.165 174.900 0.023 0.000 1.389 124 G CA -0.440 44.795 45.100 0.225 0.000 1.050 124 G HN 0.144 nan 8.290 nan 0.000 0.522 125 F N -1.227 118.719 119.950 -0.008 0.000 2.378 125 F HA 0.367 4.895 4.527 0.001 0.000 0.325 125 F C 1.590 177.391 175.800 0.002 0.000 1.097 125 F CA -0.633 57.346 58.000 -0.035 0.000 1.079 125 F CB 1.629 40.536 39.000 -0.155 0.000 1.240 125 F HN 0.289 nan 8.300 nan 0.000 0.519 126 I N 0.801 121.487 120.570 0.193 0.000 2.423 126 I HA -0.270 3.900 4.170 0.000 0.000 0.254 126 I C 1.617 177.787 176.117 0.088 0.000 1.151 126 I CA 1.421 62.789 61.300 0.112 0.000 1.421 126 I CB -0.038 38.012 38.000 0.084 0.000 1.079 126 I HN 0.685 nan 8.210 nan 0.000 0.431 127 E N 0.293 120.548 120.200 0.092 0.000 2.204 127 E HA -0.221 4.130 4.350 0.000 0.000 0.195 127 E C 1.754 178.374 176.600 0.034 0.000 0.990 127 E CA 0.951 57.370 56.400 0.031 0.000 0.821 127 E CB -0.004 29.677 29.700 -0.031 0.000 0.750 127 E HN 0.513 nan 8.360 nan 0.000 0.477 128 Q N -0.707 119.136 119.800 0.071 0.000 2.282 128 Q HA 0.297 4.637 4.340 0.000 0.000 0.206 128 Q C -0.107 175.931 176.000 0.065 0.000 0.878 128 Q CA 0.103 55.946 55.803 0.067 0.000 0.944 128 Q CB 0.939 29.737 28.738 0.100 0.000 1.100 128 Q HN 0.136 nan 8.270 nan 0.000 0.509 129 A N 1.685 124.545 122.820 0.066 0.000 2.451 129 A HA 0.274 4.594 4.320 0.000 0.000 0.266 129 A C 0.260 177.859 177.584 0.025 0.000 1.119 129 A CA -0.204 51.866 52.037 0.054 0.000 0.786 129 A CB -0.087 18.947 19.000 0.056 0.000 1.061 129 A HN 0.235 nan 8.150 nan 0.000 0.503 130 I N 2.279 122.855 120.570 0.011 0.000 2.496 130 I HA 0.302 4.472 4.170 0.000 0.000 0.285 130 I C 1.458 177.568 176.117 -0.012 0.000 1.080 130 I CA 1.207 62.497 61.300 -0.016 0.000 1.404 130 I CB 0.620 38.590 38.000 -0.049 0.000 1.403 130 I HN 1.020 nan 8.210 nan 0.000 0.539 131 G N 5.202 113.993 108.800 -0.016 0.000 2.143 131 G HA2 -0.342 3.618 3.960 0.000 0.000 0.249 131 G HA3 -0.342 3.618 3.960 0.000 0.000 0.249 131 G C 0.782 175.677 174.900 -0.008 0.000 0.981 131 G CA 0.251 45.341 45.100 -0.016 0.000 0.665 131 G HN 0.732 nan 8.290 nan 0.000 0.528 132 R N -2.253 118.247 120.500 0.001 0.000 3.741 132 R HA -0.188 4.152 4.340 0.000 0.000 0.292 132 R C 0.927 177.232 176.300 0.010 0.000 1.176 132 R CA 1.160 57.264 56.100 0.007 0.000 0.794 132 R CB -2.047 28.255 30.300 0.003 0.000 1.213 132 R HN 1.606 nan 8.270 nan 0.000 0.494 133 V N 1.039 120.959 119.914 0.010 0.000 2.521 133 V HA 0.163 4.283 4.120 0.000 0.000 0.286 133 V C 0.505 176.614 176.094 0.024 0.000 1.034 133 V CA 0.177 62.483 62.300 0.010 0.000 1.045 133 V CB 1.122 32.947 31.823 0.003 0.000 0.974 133 V HN 0.312 nan 8.190 nan 0.000 0.480 134 T N 10.358 124.925 114.554 0.022 0.000 2.778 134 T HA 0.131 4.481 4.350 0.000 0.000 0.282 134 T C -2.334 172.387 174.700 0.036 0.000 0.983 134 T CA -0.019 62.098 62.100 0.028 0.000 1.193 134 T CB 0.253 69.132 68.868 0.017 0.000 0.938 134 T HN 0.742 nan 8.240 nan 0.000 0.523 135 P HA 0.229 nan 4.420 nan 0.000 0.272 135 P C 1.241 178.572 177.300 0.052 0.000 1.223 135 P CA -0.571 62.562 63.100 0.054 0.000 0.784 135 P CB 0.599 32.339 31.700 0.068 0.000 0.923 136 I N 1.314 121.912 120.570 0.047 0.000 2.185 136 I HA -0.324 3.846 4.170 0.000 0.000 0.246 136 I C 1.826 177.986 176.117 0.071 0.000 1.088 136 I CA 1.722 63.048 61.300 0.044 0.000 1.347 136 I CB -0.205 37.812 38.000 0.028 0.000 1.041 136 I HN 0.241 nan 8.210 nan 0.000 0.415 137 F N 1.792 121.702 119.950 -0.067 0.000 2.146 137 F HA -0.241 4.286 4.527 0.000 0.000 0.298 137 F C 1.937 177.731 175.800 -0.010 0.000 1.096 137 F CA 2.097 60.060 58.000 -0.061 0.000 1.275 137 F CB -0.481 38.452 39.000 -0.112 0.000 1.008 137 F HN 0.169 nan 8.300 nan 0.000 0.480 138 D N -0.322 120.081 120.400 0.005 0.000 2.123 138 D HA -0.205 4.435 4.640 0.000 0.000 0.196 138 D C 1.837 178.079 176.300 -0.098 0.000 0.992 138 D CA 1.721 55.689 54.000 -0.052 0.000 0.833 138 D CB -0.471 40.340 40.800 0.018 0.000 0.954 138 D HN 0.410 nan 8.370 nan 0.000 0.455 139 N N -0.331 118.330 118.700 -0.066 0.000 2.188 139 N HA -0.039 4.701 4.740 0.000 0.000 0.184 139 N C 1.688 177.138 175.510 -0.099 0.000 1.018 139 N CA 0.446 53.460 53.050 -0.060 0.000 0.858 139 N CB 0.085 38.558 38.487 -0.023 0.000 0.989 139 N HN 0.144 nan 8.380 nan 0.000 0.426 140 I N 0.919 121.394 120.570 -0.157 0.000 2.252 140 I HA -0.223 3.948 4.170 0.000 0.000 0.245 140 I C 1.959 177.921 176.117 -0.257 0.000 1.102 140 I CA 0.911 62.096 61.300 -0.192 0.000 1.385 140 I CB -0.237 37.653 38.000 -0.183 0.000 1.064 140 I HN 0.140 nan 8.210 nan 0.000 0.414 141 I N 0.377 120.711 120.570 -0.394 0.000 2.151 141 I HA -0.334 3.836 4.170 0.000 0.000 0.243 141 I C 2.619 178.644 176.117 -0.153 0.000 1.080 141 I CA 1.474 62.589 61.300 -0.309 0.000 1.339 141 I CB -0.444 37.371 38.000 -0.310 0.000 1.039 141 I HN 0.167 nan 8.210 nan 0.000 0.409 142 S N -0.055 115.574 115.700 -0.118 0.000 2.420 142 S HA -0.269 4.202 4.470 0.000 0.000 0.237 142 S C 1.874 176.442 174.600 -0.054 0.000 1.023 142 S CA 1.309 59.469 58.200 -0.068 0.000 0.991 142 S CB -0.311 62.858 63.200 -0.051 0.000 0.792 142 S HN 0.494 nan 8.310 nan 0.000 0.488 143 Q N -0.090 119.672 119.800 -0.063 0.000 2.369 143 Q HA 0.099 4.439 4.340 0.000 0.000 0.206 143 Q C 1.257 177.234 176.000 -0.038 0.000 0.963 143 Q CA 0.367 56.144 55.803 -0.044 0.000 0.894 143 Q CB -0.152 28.561 28.738 -0.043 0.000 0.965 143 Q HN 0.626 nan 8.270 nan 0.000 0.475 144 G N 1.047 109.818 108.800 -0.048 0.000 2.338 144 G HA2 -0.252 3.708 3.960 0.000 0.000 0.296 144 G HA3 -0.252 3.708 3.960 0.000 0.000 0.296 144 G C 0.588 175.474 174.900 -0.023 0.000 1.040 144 G CA 0.508 45.587 45.100 -0.035 0.000 1.004 144 G HN 0.399 nan 8.290 nan 0.000 0.509 145 V N -3.206 116.692 119.914 -0.027 0.000 3.379 145 V HA 0.499 4.619 4.120 0.000 0.000 0.249 145 V C 1.473 177.567 176.094 0.000 0.000 1.184 145 V CA 0.412 62.705 62.300 -0.011 0.000 1.106 145 V CB -0.099 31.718 31.823 -0.010 0.000 0.826 145 V HN 0.349 nan 8.190 nan 0.000 0.465 146 L N 1.434 122.655 121.223 -0.004 0.000 2.380 146 L HA 0.305 4.645 4.340 0.000 0.000 0.273 146 L C 1.742 178.631 176.870 0.033 0.000 1.138 146 L CA -0.014 54.842 54.840 0.026 0.000 0.832 146 L CB 0.563 42.646 42.059 0.039 0.000 1.124 146 L HN 0.107 nan 8.230 nan 0.000 0.454 147 K N 1.510 121.939 120.400 0.047 0.000 2.009 147 K HA -0.096 4.224 4.320 0.000 0.000 0.210 147 K C 0.150 176.780 176.600 0.050 0.000 1.049 147 K CA 1.558 57.872 56.287 0.045 0.000 0.929 147 K CB 0.159 32.690 32.500 0.053 0.000 0.714 147 K HN 0.617 nan 8.250 nan 0.000 0.440 148 E N -0.232 120.012 120.200 0.072 0.000 2.336 148 E HA 0.086 4.436 4.350 0.000 0.000 0.267 148 E C -1.323 175.355 176.600 0.130 0.000 0.906 148 E CA -0.391 56.057 56.400 0.080 0.000 0.781 148 E CB 1.783 31.526 29.700 0.072 0.000 1.261 148 E HN -0.033 nan 8.360 nan 0.000 0.436 149 D N 1.587 122.066 120.400 0.132 0.000 3.032 149 D HA 0.094 4.734 4.640 0.000 0.000 0.241 149 D C -0.914 175.594 176.300 0.347 0.000 1.196 149 D CA 0.182 54.312 54.000 0.215 0.000 0.927 149 D CB 0.013 40.899 40.800 0.143 0.000 1.129 149 D HN 0.170 nan 8.370 nan 0.000 0.458 150 V N -1.500 118.631 119.914 0.361 0.000 3.130 150 V HA 0.839 4.959 4.120 0.000 0.000 0.310 150 V C -1.030 175.185 176.094 0.202 0.000 1.158 150 V CA -1.191 61.216 62.300 0.179 0.000 1.029 150 V CB 1.808 33.633 31.823 0.003 0.000 1.057 150 V HN 0.033 nan 8.190 nan 0.000 0.436 151 F N -0.152 119.721 119.950 -0.128 0.000 2.591 151 F HA 0.936 5.463 4.527 0.000 0.000 0.309 151 F C -0.510 175.238 175.800 -0.087 0.000 1.098 151 F CA -0.700 57.178 58.000 -0.203 0.000 0.937 151 F CB 1.570 40.270 39.000 -0.501 0.000 1.250 151 F HN 0.539 nan 8.300 nan 0.000 0.447 152 S N 2.009 117.725 115.700 0.027 0.000 2.566 152 S HA 0.752 5.223 4.470 0.000 0.000 0.298 152 S C -1.574 172.893 174.600 -0.221 0.000 1.083 152 S CA -0.547 57.614 58.200 -0.065 0.000 0.978 152 S CB 1.483 64.712 63.200 0.048 0.000 1.073 152 S HN 0.509 nan 8.310 nan 0.000 0.491 153 F N 2.050 121.748 119.950 -0.420 0.000 2.507 153 F HA 0.479 5.006 4.527 0.000 0.000 0.325 153 F C -0.699 174.722 175.800 -0.632 0.000 1.116 153 F CA -0.702 57.032 58.000 -0.443 0.000 0.930 153 F CB 1.373 40.111 39.000 -0.437 0.000 1.146 153 F HN 0.578 nan 8.300 nan 0.000 0.447 154 Y N 4.556 124.663 120.300 -0.322 0.000 2.331 154 Y HA 0.544 5.095 4.550 0.000 0.000 0.334 154 Y C -2.037 173.892 175.900 0.049 0.000 0.960 154 Y CA -1.383 56.640 58.100 -0.128 0.000 1.130 154 Y CB 0.673 39.162 38.460 0.049 0.000 1.164 154 Y HN 0.418 nan 8.280 nan 0.000 0.458 155 Y N 4.966 124.795 120.300 -0.785 0.000 2.328 155 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 155 Y C 0.150 175.557 175.900 -0.821 0.000 0.960 155 Y CA -1.567 56.037 58.100 -0.827 0.000 1.134 155 Y CB 1.265 39.185 38.460 -0.900 0.000 1.166 155 Y HN 0.667 nan 8.280 nan 0.000 0.464 156 N N 2.272 120.723 118.700 -0.415 0.000 2.408 156 N HA 0.360 5.100 4.740 0.000 0.000 0.260 156 N C -0.013 175.533 175.510 0.061 0.000 1.242 156 N CA -0.289 52.646 53.050 -0.191 0.000 0.959 156 N CB 0.890 39.360 38.487 -0.029 0.000 1.201 156 N HN 0.615 nan 8.380 nan 0.000 0.511 157 R N -0.296 120.247 120.500 0.072 0.000 2.602 157 R HA 0.222 4.563 4.340 0.000 0.000 0.237 157 R C -0.579 175.762 176.300 0.068 0.000 1.219 157 R CA -0.742 55.413 56.100 0.092 0.000 1.121 157 R CB 0.242 30.586 30.300 0.074 0.000 1.408 157 R HN 0.671 nan 8.270 nan 0.000 0.559 158 D N 1.552 121.990 120.400 0.063 0.000 3.218 158 D HA -0.131 4.509 4.640 0.000 0.000 0.213 158 D C -0.841 175.456 176.300 -0.006 0.000 1.192 158 D CA 0.488 54.508 54.000 0.032 0.000 0.940 158 D CB -0.207 40.614 40.800 0.034 0.000 0.841 158 D HN 0.625 nan 8.370 nan 0.000 0.391 159 S N 2.124 117.794 115.700 -0.051 0.000 2.945 159 S HA 0.229 4.699 4.470 0.000 0.000 0.344 159 S C 0.258 174.809 174.600 -0.082 0.000 1.066 159 S CA 0.386 58.519 58.200 -0.113 0.000 1.721 159 S CB -0.532 62.545 63.200 -0.205 0.000 1.330 159 S HN 1.558 nan 8.310 nan 0.000 0.623 160 S N 0.541 116.265 115.700 0.041 0.000 3.027 160 S HA -0.188 4.282 4.470 0.000 0.000 0.857 160 S C -0.513 174.124 174.600 0.062 0.000 0.980 160 S CA -0.447 57.789 58.200 0.059 0.000 1.337 160 S CB -1.694 61.541 63.200 0.059 0.000 0.952 160 S HN 1.796 nan 8.310 nan 0.000 0.241 161 L N 4.255 125.534 121.223 0.094 0.000 2.462 161 L HA 0.623 4.963 4.340 0.000 0.000 0.272 161 L C 1.483 178.410 176.870 0.096 0.000 1.166 161 L CA 1.111 56.012 54.840 0.102 0.000 0.880 161 L CB 0.256 42.405 42.059 0.149 0.000 1.142 161 L HN 1.060 nan 8.230 nan 0.000 0.473 162 G N 3.271 112.100 108.800 0.048 0.000 2.408 162 G HA2 0.364 4.324 3.960 0.000 0.000 0.217 162 G HA3 0.364 4.324 3.960 0.000 0.000 0.217 162 G C 0.552 175.509 174.900 0.095 0.000 1.150 162 G CA 0.604 45.721 45.100 0.028 0.000 0.776 162 G HN 1.122 nan 8.290 nan 0.000 0.542 163 G N -2.011 106.846 108.800 0.094 0.000 2.342 163 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 163 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 163 G C -2.009 172.976 174.900 0.141 0.000 1.313 163 G CA -0.120 45.032 45.100 0.085 0.000 0.830 163 G HN 0.480 nan 8.290 nan 0.000 0.506 164 Q N -0.631 119.255 119.800 0.144 0.000 2.403 164 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 164 Q C -1.922 174.012 176.000 -0.111 0.000 0.991 164 Q CA -0.717 55.118 55.803 0.053 0.000 0.906 164 Q CB 2.133 30.950 28.738 0.132 0.000 1.422 164 Q HN 0.597 nan 8.270 nan 0.000 0.400 165 I N 2.827 123.217 120.570 -0.300 0.000 2.404 165 I HA 0.489 4.659 4.170 0.000 0.000 0.293 165 I C -0.629 175.316 176.117 -0.288 0.000 0.992 165 I CA -1.008 59.962 61.300 -0.551 0.000 1.149 165 I CB 2.028 39.450 38.000 -0.964 0.000 1.315 165 I HN 0.335 nan 8.210 nan 0.000 0.446 166 V N 7.076 126.884 119.914 -0.177 0.000 2.409 166 V HA 0.410 4.531 4.120 0.000 0.000 0.291 166 V C -0.110 175.979 176.094 -0.008 0.000 1.020 166 V CA -0.605 61.676 62.300 -0.031 0.000 0.848 166 V CB 1.630 33.511 31.823 0.098 0.000 0.990 166 V HN 0.460 nan 8.190 nan 0.000 0.430 167 L N 4.581 125.815 121.223 0.019 0.000 2.264 167 L HA 0.707 5.048 4.340 0.000 0.000 0.289 167 L C 1.194 178.170 176.870 0.177 0.000 1.044 167 L CA 0.220 55.143 54.840 0.138 0.000 0.807 167 L CB 1.087 43.225 42.059 0.131 0.000 1.192 167 L HN 0.952 nan 8.230 nan 0.000 0.425 168 G N 2.022 110.970 108.800 0.247 0.000 2.176 168 G HA2 -0.044 3.916 3.960 0.000 0.000 0.232 168 G HA3 -0.044 3.916 3.960 0.000 0.000 0.232 168 G C 0.208 175.190 174.900 0.137 0.000 0.986 168 G CA -0.184 45.029 45.100 0.189 0.000 0.643 168 G HN 1.178 nan 8.290 nan 0.000 0.522 169 G N -1.621 107.257 108.800 0.130 0.000 2.435 169 G HA2 0.701 4.661 3.960 0.000 0.000 0.296 169 G HA3 0.701 4.661 3.960 0.000 0.000 0.296 169 G C -1.075 173.919 174.900 0.156 0.000 1.240 169 G CA 0.696 45.870 45.100 0.122 0.000 0.872 169 G HN 1.162 nan 8.290 nan 0.000 0.480 170 S N -0.284 115.554 115.700 0.230 0.000 2.549 170 S HA 0.588 5.058 4.470 0.000 0.000 0.280 170 S C -1.810 173.011 174.600 0.368 0.000 1.109 170 S CA -0.516 57.925 58.200 0.402 0.000 0.905 170 S CB 2.070 65.560 63.200 0.484 0.000 1.081 170 S HN 0.635 nan 8.310 nan 0.000 0.477 171 D N 1.959 122.596 120.400 0.394 0.000 2.396 171 D HA 0.395 5.035 4.640 0.000 0.000 0.225 171 D C -1.908 174.340 176.300 -0.086 0.000 1.121 171 D CA -2.208 51.893 54.000 0.167 0.000 0.853 171 D CB 1.451 42.378 40.800 0.212 0.000 1.043 171 D HN 0.054 nan 8.370 nan 0.000 0.500 172 P HA -0.051 nan 4.420 nan 0.000 0.234 172 P C 1.070 177.939 177.300 -0.718 0.000 1.167 172 P CA 0.556 63.180 63.100 -0.793 0.000 0.763 172 P CB 0.362 31.788 31.700 -0.457 0.000 0.835 173 Q N -1.275 118.212 119.800 -0.522 0.000 2.297 173 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 173 Q C 1.031 176.563 176.000 -0.780 0.000 0.962 173 Q CA 1.114 56.561 55.803 -0.594 0.000 0.879 173 Q CB -0.279 28.098 28.738 -0.601 0.000 0.947 173 Q HN 0.566 nan 8.270 nan 0.000 0.462 174 H N -1.270 117.542 119.070 -0.429 0.000 2.594 174 H HA 0.132 4.688 4.556 0.000 0.000 0.279 174 H C -0.292 174.880 175.328 -0.260 0.000 1.042 174 H CA 0.004 55.791 56.048 -0.435 0.000 1.177 174 H CB 0.288 29.687 29.762 -0.606 0.000 1.524 174 H HN 0.177 nan 8.280 nan 0.000 0.537 175 Y N -0.460 119.617 120.300 -0.372 0.000 2.588 175 Y HA 0.521 5.072 4.550 0.001 0.000 0.343 175 Y C -0.822 174.917 175.900 -0.267 0.000 1.065 175 Y CA -1.480 56.426 58.100 -0.323 0.000 1.038 175 Y CB 1.260 39.392 38.460 -0.547 0.000 1.297 175 Y HN -0.021 nan 8.280 nan 0.000 0.467 176 E N 1.591 121.760 120.200 -0.052 0.000 2.256 176 E HA 0.693 5.043 4.350 0.000 0.000 0.267 176 E C 0.226 176.815 176.600 -0.019 0.000 0.892 176 E CA -0.845 55.497 56.400 -0.096 0.000 0.775 176 E CB 2.140 31.791 29.700 -0.081 0.000 1.207 176 E HN 1.453 nan 8.360 nan 0.000 0.420 177 G N 2.266 111.040 108.800 -0.044 0.000 2.525 177 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 177 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 177 G C -0.765 174.127 174.900 -0.014 0.000 1.238 177 G CA -0.130 44.956 45.100 -0.023 0.000 0.926 177 G HN 0.703 nan 8.290 nan 0.000 0.574 178 N N -0.624 118.054 118.700 -0.036 0.000 2.328 178 N HA 0.640 5.380 4.740 0.000 0.000 0.299 178 N C -0.798 174.622 175.510 -0.149 0.000 1.179 178 N CA -0.571 52.447 53.050 -0.055 0.000 0.793 178 N CB 1.339 39.859 38.487 0.056 0.000 1.366 178 N HN 0.275 nan 8.380 nan 0.000 0.493 179 F N 0.553 120.460 119.950 -0.071 0.000 2.471 179 F HA 0.112 4.639 4.527 0.000 0.000 0.353 179 F C 0.984 176.655 175.800 -0.215 0.000 1.113 179 F CA 0.165 57.992 58.000 -0.289 0.000 1.262 179 F CB 0.306 38.908 39.000 -0.663 0.000 1.146 179 F HN 0.432 nan 8.300 nan 0.000 0.578 180 H N 2.358 121.370 119.070 -0.096 0.000 2.547 180 H HA 0.436 4.992 4.556 0.000 0.000 0.342 180 H C -1.677 173.559 175.328 -0.154 0.000 1.048 180 H CA -0.823 55.221 56.048 -0.006 0.000 1.204 180 H CB 0.655 30.487 29.762 0.116 0.000 1.493 180 H HN 0.464 nan 8.280 nan 0.000 0.511 181 Y N 4.382 124.424 120.300 -0.431 0.000 2.361 181 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 181 Y C -0.244 175.407 175.900 -0.415 0.000 1.101 181 Y CA -0.780 57.102 58.100 -0.363 0.000 1.137 181 Y CB 1.200 39.511 38.460 -0.248 0.000 1.207 181 Y HN 0.499 nan 8.280 nan 0.000 0.463 182 I N 2.868 123.371 120.570 -0.111 0.000 2.418 182 I HA 0.277 4.447 4.170 0.000 0.000 0.287 182 I C -0.777 175.328 176.117 -0.020 0.000 1.008 182 I CA -0.519 60.751 61.300 -0.050 0.000 1.104 182 I CB 1.368 39.371 38.000 0.006 0.000 1.264 182 I HN 0.606 nan 8.210 nan 0.000 0.438 183 N N 5.751 124.451 118.700 0.001 0.000 2.525 183 N HA 0.406 5.146 4.740 0.000 0.000 0.271 183 N C -0.743 174.778 175.510 0.019 0.000 1.194 183 N CA -0.592 52.462 53.050 0.008 0.000 0.964 183 N CB 0.732 39.218 38.487 -0.002 0.000 1.126 183 N HN 0.400 nan 8.380 nan 0.000 0.452 184 L N 2.509 123.745 121.223 0.022 0.000 2.461 184 L HA 0.050 4.391 4.340 0.000 0.000 0.272 184 L C 1.594 178.451 176.870 -0.022 0.000 1.197 184 L CA -0.456 54.390 54.840 0.010 0.000 0.836 184 L CB 0.420 42.460 42.059 -0.032 0.000 1.105 184 L HN 0.609 nan 8.230 nan 0.000 0.477 185 I N 1.087 121.646 120.570 -0.019 0.000 2.127 185 I HA -0.183 3.987 4.170 0.000 0.000 0.241 185 I C 1.037 177.120 176.117 -0.056 0.000 1.075 185 I CA 1.788 63.074 61.300 -0.024 0.000 1.334 185 I CB -0.667 37.326 38.000 -0.011 0.000 1.040 185 I HN 0.753 nan 8.210 nan 0.000 0.405 186 K N -0.857 119.482 120.400 -0.101 0.000 2.536 186 K HA 0.347 4.667 4.320 0.000 0.000 0.269 186 K C -0.439 175.998 176.600 -0.272 0.000 0.965 186 K CA -0.664 55.534 56.287 -0.149 0.000 0.860 186 K CB 1.935 34.359 32.500 -0.127 0.000 1.423 186 K HN -0.219 nan 8.250 nan 0.000 0.438 187 T N -0.666 113.695 114.554 -0.322 0.000 2.860 187 T HA 0.399 4.749 4.350 0.000 0.000 0.299 187 T C 1.102 175.371 174.700 -0.719 0.000 1.045 187 T CA 1.697 63.457 62.100 -0.567 0.000 1.071 187 T CB 0.059 68.710 68.868 -0.363 0.000 0.985 187 T HN 0.996 nan 8.240 nan 0.000 0.537 188 G N 1.190 109.162 108.800 -1.381 0.000 2.254 188 G HA2 -0.152 3.808 3.960 0.000 0.000 0.225 188 G HA3 -0.152 3.808 3.960 0.000 0.000 0.225 188 G C 0.085 174.619 174.900 -0.610 0.000 1.003 188 G CA 0.113 44.695 45.100 -0.864 0.000 0.622 188 G HN 1.254 nan 8.290 nan 0.000 0.507 189 V N 0.498 120.035 119.914 -0.628 0.000 2.760 189 V HA 0.690 4.811 4.120 0.000 0.000 0.309 189 V C -0.902 175.148 176.094 -0.074 0.000 1.077 189 V CA -1.095 61.102 62.300 -0.171 0.000 0.910 189 V CB 1.307 33.099 31.823 -0.052 0.000 1.008 189 V HN 0.385 nan 8.190 nan 0.000 0.424 190 W N 5.556 127.018 121.300 0.269 0.000 1.371 190 W HA 0.433 5.093 4.660 0.001 0.000 0.482 190 W C 0.505 177.108 176.519 0.139 0.000 0.640 190 W CA -0.010 57.495 57.345 0.266 0.000 2.164 190 W CB 0.114 29.750 29.460 0.294 0.000 1.613 190 W HN 0.565 nan 8.180 nan 0.000 0.212 191 Q N 2.734 122.682 119.800 0.246 0.000 2.347 191 Q HA 0.595 4.935 4.340 0.000 0.000 0.271 191 Q C -0.596 175.463 176.000 0.099 0.000 1.064 191 Q CA -0.818 55.074 55.803 0.148 0.000 0.800 191 Q CB 1.886 30.682 28.738 0.097 0.000 1.304 191 Q HN 0.443 nan 8.270 nan 0.000 0.438 192 I N -0.749 119.870 120.570 0.083 0.000 3.002 192 I HA 0.579 4.749 4.170 0.000 0.000 0.310 192 I C -0.847 175.302 176.117 0.054 0.000 1.087 192 I CA -1.261 60.074 61.300 0.059 0.000 1.017 192 I CB 2.046 40.077 38.000 0.051 0.000 1.226 192 I HN 0.495 nan 8.210 nan 0.000 0.443 193 Q N 3.076 122.907 119.800 0.052 0.000 2.314 193 Q HA 0.467 4.807 4.340 0.000 0.000 0.258 193 Q C -0.976 175.061 176.000 0.062 0.000 0.954 193 Q CA 0.071 55.908 55.803 0.058 0.000 0.890 193 Q CB 1.245 30.017 28.738 0.056 0.000 1.210 193 Q HN 0.758 nan 8.270 nan 0.000 0.410 194 M N 3.668 123.301 119.600 0.054 0.000 2.311 194 M HA 0.376 4.857 4.480 0.000 0.000 0.325 194 M C -1.008 175.322 176.300 0.050 0.000 1.061 194 M CA -0.223 55.102 55.300 0.042 0.000 0.957 194 M CB 1.228 33.807 32.600 -0.035 0.000 1.646 194 M HN 0.581 nan 8.290 nan 0.000 0.434 195 K N 3.572 124.027 120.400 0.092 0.000 3.147 195 K HA 0.528 4.849 4.320 0.000 0.000 0.214 195 K C -0.857 175.728 176.600 -0.026 0.000 1.221 195 K CA 0.016 56.325 56.287 0.037 0.000 1.117 195 K CB 0.407 32.931 32.500 0.041 0.000 1.278 195 K HN 0.987 nan 8.250 nan 0.000 0.479 196 G N 0.125 108.905 108.800 -0.033 0.000 2.627 196 G HA2 -0.078 3.882 3.960 0.000 0.000 0.680 196 G HA3 -0.078 3.882 3.960 0.000 0.000 0.680 196 G C -1.557 173.261 174.900 -0.136 0.000 1.341 196 G CA -1.055 43.999 45.100 -0.076 0.000 0.835 196 G HN 0.047 nan 8.290 nan 0.000 0.643 197 V N 1.511 121.298 119.914 -0.212 0.000 2.409 197 V HA 0.667 4.787 4.120 0.000 0.000 0.290 197 V C 0.303 176.238 176.094 -0.265 0.000 1.017 197 V CA -0.609 61.462 62.300 -0.383 0.000 0.841 197 V CB 1.669 33.141 31.823 -0.586 0.000 1.003 197 V HN 1.027 nan 8.190 nan 0.000 0.426 198 S N 3.960 119.501 115.700 -0.265 0.000 2.462 198 S HA 0.635 5.105 4.470 0.000 0.000 0.294 198 S C -0.255 174.239 174.600 -0.176 0.000 1.144 198 S CA -0.647 57.453 58.200 -0.166 0.000 1.088 198 S CB 1.812 64.947 63.200 -0.108 0.000 1.009 198 S HN 0.435 nan 8.310 nan 0.000 0.484 199 V N 3.555 123.399 119.914 -0.116 0.000 2.313 199 V HA 0.674 4.794 4.120 0.000 0.000 0.278 199 V C 1.047 177.113 176.094 -0.045 0.000 1.017 199 V CA 0.394 62.642 62.300 -0.087 0.000 0.823 199 V CB -0.112 31.666 31.823 -0.074 0.000 1.010 199 V HN 1.257 nan 8.190 nan 0.000 0.443 200 G N 5.310 114.093 108.800 -0.027 0.000 2.543 200 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 200 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 200 G C 1.268 176.156 174.900 -0.019 0.000 1.153 200 G CA 1.038 46.132 45.100 -0.011 0.000 0.968 200 G HN 1.224 nan 8.290 nan 0.000 0.544 201 S N 0.038 115.728 115.700 -0.016 0.000 2.371 201 S HA 0.259 4.729 4.470 0.000 0.000 0.221 201 S C 1.564 176.149 174.600 -0.025 0.000 1.036 201 S CA 1.475 59.664 58.200 -0.018 0.000 0.965 201 S CB -0.640 62.552 63.200 -0.013 0.000 0.845 201 S HN 2.182 nan 8.310 nan 0.000 0.475 202 S N 1.989 117.673 115.700 -0.027 0.000 2.531 202 S HA 0.329 4.800 4.470 0.000 0.000 0.279 202 S C -0.192 174.381 174.600 -0.044 0.000 1.305 202 S CA -0.615 57.567 58.200 -0.031 0.000 1.058 202 S CB 0.623 63.809 63.200 -0.024 0.000 0.899 202 S HN 0.310 nan 8.310 nan 0.000 0.493 203 T N 5.283 119.809 114.554 -0.047 0.000 3.781 203 T HA 0.135 4.485 4.350 0.000 0.000 0.286 203 T C 1.346 176.018 174.700 -0.047 0.000 1.277 203 T CA -0.440 61.624 62.100 -0.060 0.000 1.136 203 T CB -0.358 68.471 68.868 -0.064 0.000 1.202 203 T HN 0.475 nan 8.240 nan 0.000 0.884 204 L N 1.638 122.833 121.223 -0.048 0.000 2.043 204 L HA 0.021 4.361 4.340 0.000 0.000 0.212 204 L C 0.787 177.654 176.870 -0.004 0.000 1.075 204 L CA 1.934 56.759 54.840 -0.026 0.000 0.752 204 L CB -0.415 41.626 42.059 -0.030 0.000 0.891 204 L HN 0.503 nan 8.230 nan 0.000 0.432 205 L N -3.803 117.415 121.223 -0.008 0.000 2.322 205 L HA 0.261 4.601 4.340 0.000 0.000 0.252 205 L C 0.886 177.769 176.870 0.021 0.000 1.055 205 L CA -0.642 54.225 54.840 0.045 0.000 0.849 205 L CB 2.091 44.235 42.059 0.141 0.000 1.446 205 L HN -0.054 nan 8.230 nan 0.000 0.416 206 c N 1.513 120.163 118.600 0.084 0.000 4.331 206 c HA -0.128 4.443 4.570 0.000 0.000 0.293 206 c C 0.896 174.995 174.090 0.014 0.000 1.436 206 c CA 0.571 56.941 56.329 0.068 0.000 1.993 206 c CB -2.294 40.226 42.510 0.016 0.000 1.266 206 c HN 0.820 nan 8.230 nan 0.000 0.795 207 E N 0.447 120.650 120.200 0.005 0.000 2.373 207 E HA 0.281 4.631 4.350 0.000 0.000 0.267 207 E C 0.651 177.251 176.600 0.001 0.000 1.032 207 E CA 0.706 57.097 56.400 -0.015 0.000 0.889 207 E CB 0.345 30.034 29.700 -0.019 0.000 0.984 207 E HN 0.579 nan 8.360 nan 0.000 0.425 208 D N 0.840 121.235 120.400 -0.009 0.000 3.099 208 D HA -0.123 4.517 4.640 0.000 0.000 0.213 208 D C 0.609 176.919 176.300 0.017 0.000 1.121 208 D CA 1.696 55.697 54.000 0.002 0.000 0.951 208 D CB -1.670 39.135 40.800 0.008 0.000 1.102 208 D HN 1.081 nan 8.370 nan 0.000 0.423 209 G N -0.849 107.962 108.800 0.019 0.000 2.733 209 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 209 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 209 G C 0.284 175.223 174.900 0.066 0.000 1.373 209 G CA 0.033 45.155 45.100 0.037 0.000 0.838 209 G HN 1.492 nan 8.290 nan 0.000 0.588 210 c N -0.479 118.172 118.600 0.085 0.000 3.253 210 c HA 0.839 5.409 4.570 0.000 0.000 0.362 210 c C -0.305 173.866 174.090 0.135 0.000 1.487 210 c CA -1.159 55.254 56.329 0.139 0.000 1.179 210 c CB 0.703 43.356 42.510 0.238 0.000 1.660 210 c HN 1.290 nan 8.230 nan 0.000 0.438 211 L N 1.450 122.786 121.223 0.188 0.000 2.334 211 L HA 0.814 5.154 4.340 0.000 0.000 0.272 211 L C 0.265 177.258 176.870 0.204 0.000 1.020 211 L CA -0.473 54.461 54.840 0.157 0.000 0.812 211 L CB 1.615 43.749 42.059 0.126 0.000 1.264 211 L HN 1.098 nan 8.230 nan 0.000 0.439 212 A N 2.565 125.460 122.820 0.124 0.000 2.411 212 A HA 0.598 4.918 4.320 0.000 0.000 0.285 212 A C -1.217 176.416 177.584 0.081 0.000 1.129 212 A CA -0.415 51.680 52.037 0.097 0.000 0.736 212 A CB 1.204 20.181 19.000 -0.038 0.000 1.186 212 A HN 0.538 nan 8.150 nan 0.000 0.445 213 L N 3.668 124.956 121.223 0.109 0.000 2.290 213 L HA 0.558 4.898 4.340 0.000 0.000 0.284 213 L C -0.494 176.430 176.870 0.091 0.000 1.078 213 L CA 0.099 55.013 54.840 0.125 0.000 0.815 213 L CB 1.381 43.520 42.059 0.133 0.000 1.162 213 L HN 0.394 nan 8.230 nan 0.000 0.435 214 V N 5.161 125.157 119.914 0.137 0.000 2.304 214 V HA 0.254 4.375 4.120 0.000 0.000 0.262 214 V C -0.295 175.863 176.094 0.108 0.000 1.061 214 V CA -0.442 61.919 62.300 0.102 0.000 0.872 214 V CB 0.471 32.367 31.823 0.123 0.000 1.077 214 V HN 0.704 nan 8.190 nan 0.000 0.480 215 D N 3.577 124.000 120.400 0.039 0.000 2.427 215 D HA 0.173 4.814 4.640 0.000 0.000 0.226 215 D C 1.435 177.691 176.300 -0.075 0.000 1.076 215 D CA -0.094 53.903 54.000 -0.005 0.000 0.849 215 D CB 2.012 42.839 40.800 0.045 0.000 1.052 215 D HN 0.585 nan 8.370 nan 0.000 0.515 216 T N 0.079 114.492 114.554 -0.235 0.000 2.962 216 T HA -0.032 4.318 4.350 0.000 0.000 0.270 216 T C 1.735 176.419 174.700 -0.027 0.000 1.088 216 T CA 0.892 62.802 62.100 -0.316 0.000 1.127 216 T CB 0.014 68.290 68.868 -0.987 0.000 0.883 216 T HN 0.319 nan 8.240 nan 0.000 0.493 217 G N 1.025 109.790 108.800 -0.059 0.000 2.623 217 G HA2 0.447 4.407 3.960 0.000 0.000 0.214 217 G HA3 0.447 4.407 3.960 0.000 0.000 0.214 217 G C 0.639 175.521 174.900 -0.030 0.000 1.138 217 G CA 0.065 45.131 45.100 -0.057 0.000 0.794 217 G HN 0.835 nan 8.290 nan 0.000 0.535 218 A N 0.485 123.304 122.820 -0.002 0.000 2.409 218 A HA 0.556 4.876 4.320 0.000 0.000 0.262 218 A C 1.536 179.094 177.584 -0.042 0.000 1.113 218 A CA 0.180 52.215 52.037 -0.002 0.000 0.790 218 A CB 0.646 19.673 19.000 0.045 0.000 1.046 218 A HN 0.134 nan 8.150 nan 0.000 0.496 219 S N 0.980 116.548 115.700 -0.221 0.000 2.402 219 S HA 0.014 4.484 4.470 0.000 0.000 0.229 219 S C 0.117 174.428 174.600 -0.482 0.000 1.021 219 S CA 1.400 59.302 58.200 -0.497 0.000 0.974 219 S CB -0.361 62.207 63.200 -1.053 0.000 0.800 219 S HN 0.731 nan 8.310 nan 0.000 0.484 220 Y N -0.917 119.455 120.300 0.121 0.000 2.857 220 Y HA 0.586 5.137 4.550 0.000 0.000 0.318 220 Y C -0.159 175.832 175.900 0.152 0.000 1.313 220 Y CA -1.581 56.607 58.100 0.146 0.000 1.117 220 Y CB 0.344 38.878 38.460 0.123 0.000 1.344 220 Y HN -0.152 nan 8.280 nan 0.000 0.525 221 I N 1.860 122.660 120.570 0.383 0.000 2.342 221 I HA 0.333 4.503 4.170 0.000 0.000 0.291 221 I C -0.298 176.018 176.117 0.332 0.000 1.010 221 I CA -0.049 61.431 61.300 0.299 0.000 1.308 221 I CB 0.738 38.913 38.000 0.292 0.000 1.400 221 I HN 0.625 nan 8.210 nan 0.000 0.488 222 S N 4.553 120.419 115.700 0.277 0.000 2.566 222 S HA 0.933 5.403 4.470 0.000 0.000 0.298 222 S C -0.381 174.223 174.600 0.006 0.000 1.083 222 S CA -0.654 57.651 58.200 0.174 0.000 0.978 222 S CB 2.209 65.507 63.200 0.164 0.000 1.073 222 S HN 0.745 nan 8.310 nan 0.000 0.491 223 G N 0.612 109.228 108.800 -0.307 0.000 2.798 223 G HA2 0.634 4.594 3.960 0.000 0.000 0.286 223 G HA3 0.634 4.594 3.960 0.000 0.000 0.286 223 G C -0.471 174.124 174.900 -0.508 0.000 1.389 223 G CA -0.527 44.023 45.100 -0.916 0.000 0.894 223 G HN 1.304 nan 8.290 nan 0.000 0.488 224 S N -0.959 114.421 115.700 -0.534 0.000 2.579 224 S HA 0.233 4.703 4.470 0.000 0.000 0.275 224 S C 1.458 175.944 174.600 -0.190 0.000 1.345 224 S CA 0.654 58.699 58.200 -0.257 0.000 1.031 224 S CB 1.099 64.179 63.200 -0.200 0.000 0.892 224 S HN 0.568 nan 8.310 nan 0.000 0.529 225 T N 2.377 116.877 114.554 -0.089 0.000 2.699 225 T HA -0.188 4.162 4.350 0.000 0.000 0.268 225 T C 2.230 176.905 174.700 -0.042 0.000 1.036 225 T CA 2.071 64.149 62.100 -0.038 0.000 1.147 225 T CB -0.919 67.950 68.868 0.001 0.000 0.862 225 T HN 0.923 nan 8.240 nan 0.000 0.446 226 S N 1.509 117.179 115.700 -0.049 0.000 2.368 226 S HA -0.092 4.378 4.470 0.000 0.000 0.224 226 S C 2.341 176.912 174.600 -0.048 0.000 1.029 226 S CA 1.300 59.480 58.200 -0.033 0.000 0.988 226 S CB -0.651 62.537 63.200 -0.019 0.000 0.838 226 S HN 0.397 nan 8.310 nan 0.000 0.462 227 S N 2.046 117.687 115.700 -0.097 0.000 2.368 227 S HA 0.056 4.526 4.470 0.000 0.000 0.225 227 S C 1.854 176.396 174.600 -0.097 0.000 1.030 227 S CA 1.227 59.377 58.200 -0.084 0.000 0.999 227 S CB -0.465 62.595 63.200 -0.234 0.000 0.844 227 S HN 0.412 nan 8.310 nan 0.000 0.459 228 I N 2.582 123.044 120.570 -0.180 0.000 2.226 228 I HA -0.172 3.998 4.170 0.000 0.000 0.245 228 I C 2.625 178.617 176.117 -0.208 0.000 1.100 228 I CA 1.381 62.573 61.300 -0.179 0.000 1.374 228 I CB -1.526 36.378 38.000 -0.159 0.000 1.057 228 I HN 0.546 nan 8.210 nan 0.000 0.413 229 E N 1.221 121.355 120.200 -0.110 0.000 2.152 229 E HA -0.222 4.128 4.350 0.000 0.000 0.192 229 E C 2.035 178.592 176.600 -0.071 0.000 0.983 229 E CA 0.884 57.237 56.400 -0.078 0.000 0.818 229 E CB -0.314 29.412 29.700 0.044 0.000 0.758 229 E HN 0.405 nan 8.360 nan 0.000 0.467 230 K N 0.446 120.820 120.400 -0.043 0.000 2.057 230 K HA -0.112 4.208 4.320 0.000 0.000 0.206 230 K C 2.219 178.798 176.600 -0.035 0.000 1.050 230 K CA 1.114 57.388 56.287 -0.021 0.000 0.935 230 K CB -0.162 32.342 32.500 0.007 0.000 0.715 230 K HN 0.083 nan 8.250 nan 0.000 0.439 231 L N 0.676 121.873 121.223 -0.044 0.000 2.017 231 L HA -0.164 4.176 4.340 0.000 0.000 0.208 231 L C 1.954 178.753 176.870 -0.119 0.000 1.073 231 L CA 1.741 56.549 54.840 -0.054 0.000 0.745 231 L CB -0.322 41.738 42.059 0.002 0.000 0.894 231 L HN 0.160 nan 8.230 nan 0.000 0.432 232 M N -0.568 118.897 119.600 -0.225 0.000 2.213 232 M HA -0.195 4.285 4.480 0.000 0.000 0.263 232 M C 2.244 178.474 176.300 -0.117 0.000 1.062 232 M CA 1.521 56.653 55.300 -0.280 0.000 1.105 232 M CB -1.240 30.927 32.600 -0.722 0.000 1.385 232 M HN 0.485 nan 8.290 nan 0.000 0.417 233 E N 0.232 120.387 120.200 -0.074 0.000 2.051 233 E HA -0.142 4.208 4.350 0.000 0.000 0.192 233 E C 2.012 178.604 176.600 -0.014 0.000 0.991 233 E CA 1.304 57.692 56.400 -0.019 0.000 0.799 233 E CB 0.117 29.812 29.700 -0.009 0.000 0.748 233 E HN 0.449 nan 8.360 nan 0.000 0.449 234 A N 0.834 123.639 122.820 -0.025 0.000 1.933 234 A HA -0.156 4.164 4.320 0.000 0.000 0.218 234 A C 2.144 179.724 177.584 -0.007 0.000 1.175 234 A CA 1.122 53.149 52.037 -0.016 0.000 0.628 234 A CB -0.539 18.446 19.000 -0.025 0.000 0.814 234 A HN 0.267 nan 8.150 nan 0.000 0.444 235 L N -1.882 119.334 121.223 -0.012 0.000 2.179 235 L HA 0.136 4.476 4.340 0.000 0.000 0.208 235 L C 1.829 178.720 176.870 0.035 0.000 1.096 235 L CA 0.768 55.620 54.840 0.021 0.000 0.779 235 L CB -0.388 41.686 42.059 0.025 0.000 0.922 235 L HN 0.604 nan 8.230 nan 0.000 0.443 236 G N -0.200 108.615 108.800 0.025 0.000 2.134 236 G HA2 -0.188 3.772 3.960 0.000 0.000 0.209 236 G HA3 -0.188 3.772 3.960 0.000 0.000 0.209 236 G C 0.257 175.192 174.900 0.058 0.000 0.993 236 G CA -0.117 45.005 45.100 0.038 0.000 0.669 236 G HN 0.502 nan 8.290 nan 0.000 0.519 237 A N -0.163 122.695 122.820 0.064 0.000 2.371 237 A HA 0.739 5.059 4.320 0.000 0.000 0.257 237 A C 0.462 178.156 177.584 0.183 0.000 1.089 237 A CA 0.278 52.384 52.037 0.116 0.000 0.794 237 A CB 0.619 19.682 19.000 0.105 0.000 1.029 237 A HN 0.396 nan 8.150 nan 0.000 0.488 238 K N 0.804 121.324 120.400 0.200 0.000 2.328 238 K HA 0.353 4.673 4.320 0.000 0.000 0.246 238 K C -0.759 175.900 176.600 0.099 0.000 0.955 238 K CA -0.792 55.598 56.287 0.172 0.000 0.817 238 K CB 2.363 34.908 32.500 0.074 0.000 1.208 238 K HN 0.665 nan 8.250 nan 0.000 0.432 239 K N 2.857 123.203 120.400 -0.090 0.000 2.316 239 K HA 0.083 4.403 4.320 0.000 0.000 0.289 239 K C 0.099 176.565 176.600 -0.224 0.000 1.070 239 K CA -0.135 55.896 56.287 -0.426 0.000 0.928 239 K CB 0.695 32.832 32.500 -0.606 0.000 1.039 239 K HN 0.448 nan 8.250 nan 0.000 0.480 243 F N -1.182 118.703 119.950 -0.108 0.000 2.570 243 F HA 0.341 4.868 4.527 0.000 0.000 0.290 243 F C 0.412 176.103 175.800 -0.181 0.000 0.910 243 F CA -0.474 57.464 58.000 -0.104 0.000 1.119 243 F CB 0.434 39.414 39.000 -0.033 0.000 0.922 243 F HN -0.211 nan 8.300 nan 0.000 0.703 244 D N -0.782 119.619 120.400 0.002 0.000 2.340 244 D HA 0.228 4.868 4.640 0.000 0.000 0.243 244 D C -1.254 174.924 176.300 -0.202 0.000 0.988 244 D CA -0.383 53.535 54.000 -0.137 0.000 0.959 244 D CB 1.265 42.069 40.800 0.006 0.000 1.226 244 D HN -0.093 nan 8.370 nan 0.000 0.509 245 Y N 0.303 120.534 120.300 -0.116 0.000 2.365 245 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 245 Y C 0.720 176.623 175.900 0.005 0.000 1.016 245 Y CA -0.488 57.581 58.100 -0.052 0.000 1.196 245 Y CB 0.920 39.343 38.460 -0.061 0.000 1.167 245 Y HN 0.024 nan 8.280 nan 0.000 0.509 246 V N 1.933 121.939 119.914 0.152 0.000 3.096 246 V HA 0.882 5.002 4.120 0.000 0.000 0.319 246 V C -0.794 175.373 176.094 0.123 0.000 1.103 246 V CA -0.958 61.417 62.300 0.125 0.000 1.016 246 V CB 1.855 33.728 31.823 0.084 0.000 1.090 246 V HN 0.462 nan 8.190 nan 0.000 0.449 247 V N 0.351 120.327 119.914 0.104 0.000 3.087 247 V HA 0.465 4.586 4.120 0.000 0.000 0.306 247 V C -0.466 175.668 176.094 0.067 0.000 1.187 247 V CA -0.961 61.390 62.300 0.086 0.000 0.999 247 V CB 2.539 34.418 31.823 0.095 0.000 1.049 247 V HN 1.011 nan 8.190 nan 0.000 0.431 248 K N 1.999 122.430 120.400 0.052 0.000 2.379 248 K HA 0.130 4.450 4.320 0.000 0.000 0.284 248 K C 1.032 177.656 176.600 0.039 0.000 1.044 248 K CA -0.110 56.202 56.287 0.041 0.000 0.974 248 K CB 0.659 33.179 32.500 0.032 0.000 0.962 248 K HN 0.872 nan 8.250 nan 0.000 0.474 249 c N 2.439 121.063 118.600 0.040 0.000 2.396 249 c HA -0.187 4.383 4.570 0.000 0.000 0.277 249 c C 2.380 176.484 174.090 0.024 0.000 1.231 249 c CA 1.339 57.690 56.329 0.037 0.000 1.775 249 c CB -1.049 41.484 42.510 0.038 0.000 2.036 249 c HN 0.897 nan 8.230 nan 0.000 0.484 250 N N 1.293 120.006 118.700 0.020 0.000 2.270 250 N HA -0.141 4.599 4.740 0.000 0.000 0.181 250 N C 1.291 176.808 175.510 0.010 0.000 1.016 250 N CA 1.370 54.428 53.050 0.013 0.000 0.870 250 N CB -0.755 37.739 38.487 0.013 0.000 0.979 250 N HN 0.618 nan 8.380 nan 0.000 0.431 251 E N 0.381 120.590 120.200 0.016 0.000 2.274 251 E HA -0.008 4.342 4.350 0.000 0.000 0.194 251 E C 1.930 178.536 176.600 0.010 0.000 0.996 251 E CA 0.565 56.974 56.400 0.016 0.000 0.840 251 E CB -0.340 29.375 29.700 0.025 0.000 0.772 251 E HN 0.556 nan 8.360 nan 0.000 0.491 252 G N 2.505 111.308 108.800 0.005 0.000 2.703 252 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 252 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 252 G C -0.845 174.024 174.900 -0.051 0.000 1.183 252 G CA 1.067 46.154 45.100 -0.021 0.000 0.775 252 G HN 0.289 nan 8.290 nan 0.000 0.615 253 P HA -0.015 nan 4.420 nan 0.000 0.225 253 P C 1.937 179.218 177.300 -0.030 0.000 1.148 253 P CA 1.884 64.957 63.100 -0.046 0.000 0.779 253 P CB -0.187 31.495 31.700 -0.030 0.000 0.780 254 T N -4.428 110.118 114.554 -0.013 0.000 3.100 254 T HA 0.104 4.454 4.350 0.000 0.000 0.253 254 T C 0.736 175.444 174.700 0.014 0.000 1.118 254 T CA -0.027 62.073 62.100 0.001 0.000 1.058 254 T CB -0.710 68.163 68.868 0.007 0.000 0.953 254 T HN -0.063 nan 8.240 nan 0.000 0.515 255 L N 3.045 124.277 121.223 0.016 0.000 2.461 255 L HA 0.307 4.647 4.340 0.000 0.000 0.272 255 L C -1.672 175.248 176.870 0.083 0.000 1.197 255 L CA -1.819 53.061 54.840 0.066 0.000 0.836 255 L CB 0.137 42.263 42.059 0.112 0.000 1.105 255 L HN 0.172 nan 8.230 nan 0.000 0.477 256 P HA 0.126 nan 4.420 nan 0.000 0.276 256 P C -1.071 176.327 177.300 0.163 0.000 1.252 256 P CA -0.619 62.537 63.100 0.093 0.000 0.802 256 P CB 0.662 32.396 31.700 0.057 0.000 1.035 257 D N 0.395 120.864 120.400 0.115 0.000 2.382 257 D HA 0.225 4.865 4.640 0.000 0.000 0.240 257 D C 0.232 176.587 176.300 0.091 0.000 1.146 257 D CA 0.479 54.566 54.000 0.144 0.000 0.897 257 D CB 0.274 41.120 40.800 0.076 0.000 1.197 257 D HN 0.233 nan 8.370 nan 0.000 0.432 258 I N 1.113 121.736 120.570 0.088 0.000 2.406 258 I HA 0.189 4.359 4.170 0.000 0.000 0.290 258 I C -0.135 175.888 176.117 -0.158 0.000 0.999 258 I CA -0.454 60.767 61.300 -0.132 0.000 1.124 258 I CB 1.472 39.307 38.000 -0.275 0.000 1.289 258 I HN 0.026 nan 8.210 nan 0.000 0.441 259 S N 5.579 121.097 115.700 -0.304 0.000 2.503 259 S HA 0.659 5.129 4.470 0.000 0.000 0.301 259 S C -0.816 173.525 174.600 -0.431 0.000 1.087 259 S CA -0.493 57.590 58.200 -0.196 0.000 1.042 259 S CB 1.231 64.389 63.200 -0.070 0.000 1.043 259 S HN 0.274 nan 8.310 nan 0.000 0.489 260 F N 2.203 122.176 119.950 0.039 0.000 2.427 260 F HA 0.290 4.818 4.527 0.000 0.000 0.348 260 F C 0.574 176.405 175.800 0.053 0.000 1.125 260 F CA -0.682 57.310 58.000 -0.013 0.000 0.989 260 F CB 0.978 39.963 39.000 -0.024 0.000 1.165 260 F HN 0.569 nan 8.300 nan 0.000 0.442 261 H N 5.847 124.966 119.070 0.081 0.000 2.846 261 H HA 0.498 5.054 4.556 0.000 0.000 0.278 261 H C -1.219 174.179 175.328 0.117 0.000 1.117 261 H CA -0.045 56.050 56.048 0.078 0.000 1.406 261 H CB 0.419 30.184 29.762 0.006 0.000 1.445 261 H HN 0.617 nan 8.280 nan 0.000 0.469 262 L N 3.123 124.390 121.223 0.074 0.000 2.409 262 L HA 0.275 4.615 4.340 0.000 0.000 0.272 262 L C 1.002 177.999 176.870 0.211 0.000 0.980 262 L CA -0.735 54.204 54.840 0.166 0.000 0.826 262 L CB 2.124 44.252 42.059 0.114 0.000 1.268 262 L HN 0.826 nan 8.230 nan 0.000 0.407 263 G N 1.735 110.665 108.800 0.216 0.000 2.356 263 G HA2 -0.063 3.897 3.960 0.000 0.000 0.296 263 G HA3 -0.063 3.897 3.960 0.000 0.000 0.296 263 G C 1.025 176.095 174.900 0.284 0.000 1.022 263 G CA 0.836 46.104 45.100 0.280 0.000 0.961 263 G HN 1.492 nan 8.290 nan 0.000 0.510 264 G N -1.630 107.262 108.800 0.152 0.000 2.212 264 G HA2 -0.313 3.647 3.960 0.000 0.000 0.266 264 G HA3 -0.313 3.647 3.960 0.000 0.000 0.266 264 G C 0.530 175.300 174.900 -0.217 0.000 0.978 264 G CA 1.389 46.558 45.100 0.115 0.000 0.632 264 G HN 0.965 nan 8.290 nan 0.000 0.537 265 K N 0.115 120.289 120.400 -0.376 0.000 2.185 265 K HA 0.600 4.920 4.320 0.000 0.000 0.240 265 K C -0.605 175.619 176.600 -0.627 0.000 0.983 265 K CA -0.711 55.279 56.287 -0.494 0.000 0.873 265 K CB 1.555 33.720 32.500 -0.559 0.000 1.118 265 K HN 0.123 nan 8.250 nan 0.000 0.441 266 E N 1.157 121.027 120.200 -0.549 0.000 2.145 266 E HA 0.199 4.550 4.350 0.000 0.000 0.270 266 E C -1.686 174.619 176.600 -0.493 0.000 0.906 266 E CA -0.433 55.749 56.400 -0.364 0.000 0.761 266 E CB 0.670 30.269 29.700 -0.168 0.000 1.116 266 E HN 0.298 nan 8.360 nan 0.000 0.408 267 Y N 2.600 122.845 120.300 -0.091 0.000 2.504 267 Y HA 0.293 4.843 4.550 0.000 0.000 0.339 267 Y C -0.071 175.943 175.900 0.190 0.000 0.974 267 Y CA -0.640 57.380 58.100 -0.134 0.000 1.232 267 Y CB 1.453 39.664 38.460 -0.415 0.000 1.108 267 Y HN 0.310 nan 8.280 nan 0.000 0.509 268 T N 5.203 119.928 114.554 0.284 0.000 2.799 268 T HA 0.517 4.868 4.350 0.000 0.000 0.286 268 T C -0.233 174.639 174.700 0.287 0.000 0.973 268 T CA -0.646 61.602 62.100 0.248 0.000 1.035 268 T CB 0.610 69.544 68.868 0.111 0.000 0.932 268 T HN 0.363 nan 8.240 nan 0.000 0.469 269 L N 4.041 125.439 121.223 0.292 0.000 2.298 269 L HA 0.415 4.755 4.340 0.000 0.000 0.284 269 L C 1.158 178.189 176.870 0.269 0.000 1.013 269 L CA -0.964 54.044 54.840 0.279 0.000 0.824 269 L CB 1.483 43.797 42.059 0.425 0.000 1.221 269 L HN 0.770 nan 8.230 nan 0.000 0.418 270 T N -1.563 113.065 114.554 0.124 0.000 2.828 270 T HA 0.075 4.425 4.350 0.000 0.000 0.290 270 T C 1.356 175.963 174.700 -0.156 0.000 1.019 270 T CA -0.131 61.990 62.100 0.035 0.000 1.031 270 T CB 1.371 70.226 68.868 -0.021 0.000 1.001 270 T HN 0.672 nan 8.240 nan 0.000 0.531 271 S N 0.673 116.167 115.700 -0.344 0.000 2.440 271 S HA -0.110 4.360 4.470 0.000 0.000 0.238 271 S C 2.279 176.539 174.600 -0.568 0.000 1.010 271 S CA 0.648 58.358 58.200 -0.816 0.000 0.972 271 S CB -1.109 61.822 63.200 -0.448 0.000 0.774 271 S HN 1.031 nan 8.310 nan 0.000 0.501 272 A N 2.103 124.753 122.820 -0.284 0.000 2.015 272 A HA -0.062 4.259 4.320 0.000 0.000 0.219 272 A C 1.919 179.413 177.584 -0.149 0.000 1.163 272 A CA 1.389 53.324 52.037 -0.170 0.000 0.646 272 A CB -0.487 18.454 19.000 -0.098 0.000 0.806 272 A HN 0.553 nan 8.150 nan 0.000 0.448 273 D N -1.391 118.922 120.400 -0.145 0.000 2.194 273 D HA -0.061 4.579 4.640 0.000 0.000 0.204 273 D C 1.298 177.596 176.300 -0.003 0.000 0.964 273 D CA 1.587 55.556 54.000 -0.050 0.000 0.846 273 D CB -0.150 40.657 40.800 0.012 0.000 0.962 273 D HN 0.826 nan 8.370 nan 0.000 0.490 274 Y N -0.852 119.418 120.300 -0.050 0.000 2.500 274 Y HA 0.427 4.977 4.550 0.001 0.000 0.246 274 Y C 0.036 175.836 175.900 -0.166 0.000 1.146 274 Y CA -0.603 57.448 58.100 -0.081 0.000 1.230 274 Y CB 0.082 38.561 38.460 0.032 0.000 1.214 274 Y HN -0.367 nan 8.280 nan 0.000 0.526 275 V N 2.024 121.786 119.914 -0.253 0.000 2.435 275 V HA 0.228 4.348 4.120 0.000 0.000 0.290 275 V C -0.824 175.193 176.094 -0.128 0.000 1.030 275 V CA -0.747 61.465 62.300 -0.148 0.000 0.881 275 V CB 0.920 32.660 31.823 -0.139 0.000 0.983 275 V HN 0.069 nan 8.190 nan 0.000 0.445 276 F N 3.007 123.010 119.950 0.089 0.000 2.566 276 F HA 0.300 4.828 4.527 0.000 0.000 0.349 276 F C 1.012 176.837 175.800 0.042 0.000 1.245 276 F CA -0.379 57.664 58.000 0.072 0.000 1.169 276 F CB 0.329 39.385 39.000 0.094 0.000 1.470 276 F HN 0.460 nan 8.300 nan 0.000 0.634 277 Q N 2.654 122.557 119.800 0.171 0.000 3.184 277 Q HA 0.047 4.387 4.340 0.000 0.000 0.288 277 Q C 1.389 177.442 176.000 0.088 0.000 1.412 277 Q CA 0.149 56.007 55.803 0.092 0.000 0.991 277 Q CB -0.216 28.544 28.738 0.037 0.000 1.688 277 Q HN 0.460 nan 8.270 nan 0.000 0.554 278 E N 1.366 121.623 120.200 0.096 0.000 2.005 278 E HA -0.247 4.104 4.350 0.000 0.000 0.198 278 E C 0.546 177.169 176.600 0.038 0.000 1.010 278 E CA 1.178 57.612 56.400 0.058 0.000 0.825 278 E CB -0.055 29.673 29.700 0.046 0.000 0.769 278 E HN 0.482 nan 8.360 nan 0.000 0.456 279 K N 0.104 120.513 120.400 0.016 0.000 2.947 279 K HA -0.254 4.066 4.320 0.000 0.000 0.279 279 K C 0.244 176.855 176.600 0.019 0.000 1.052 279 K CA 1.418 57.714 56.287 0.016 0.000 0.838 279 K CB -0.733 31.775 32.500 0.013 0.000 1.230 279 K HN 0.086 nan 8.250 nan 0.000 0.436 280 K N 0.074 120.488 120.400 0.023 0.000 2.395 280 K HA 0.542 4.862 4.320 0.000 0.000 0.247 280 K C -0.680 175.941 176.600 0.036 0.000 0.973 280 K CA -0.823 55.481 56.287 0.028 0.000 0.828 280 K CB 1.779 34.295 32.500 0.028 0.000 1.272 280 K HN -0.102 nan 8.250 nan 0.000 0.439 281 L N 1.481 122.730 121.223 0.042 0.000 2.295 281 L HA 0.462 4.802 4.340 0.000 0.000 0.285 281 L C -0.775 176.138 176.870 0.071 0.000 1.035 281 L CA -0.913 53.959 54.840 0.054 0.000 0.806 281 L CB 1.471 43.561 42.059 0.051 0.000 1.214 281 L HN 0.581 nan 8.230 nan 0.000 0.426 282 c N 1.358 120.011 118.600 0.087 0.000 2.382 282 c HA 0.602 5.173 4.570 0.000 0.000 0.327 282 c C 0.774 174.958 174.090 0.157 0.000 1.250 282 c CA -0.621 55.780 56.329 0.120 0.000 1.707 282 c CB 1.503 44.077 42.510 0.107 0.000 2.272 282 c HN 0.841 nan 8.230 nan 0.000 0.506 283 T N 1.969 116.659 114.554 0.227 0.000 2.913 283 T HA 0.647 4.997 4.350 0.000 0.000 0.287 283 T C -0.475 174.410 174.700 0.309 0.000 1.008 283 T CA -0.565 61.702 62.100 0.279 0.000 1.067 283 T CB 0.538 69.604 68.868 0.329 0.000 0.996 283 T HN 0.496 nan 8.240 nan 0.000 0.513 284 L N 1.499 122.869 121.223 0.246 0.000 2.322 284 L HA 0.583 4.923 4.340 0.000 0.000 0.279 284 L C 1.001 177.965 176.870 0.157 0.000 1.036 284 L CA -1.375 53.572 54.840 0.178 0.000 0.807 284 L CB 1.365 43.542 42.059 0.196 0.000 1.226 284 L HN 0.930 nan 8.230 nan 0.000 0.433 285 A N 4.801 127.604 122.820 -0.028 0.000 2.648 285 A HA 0.487 4.808 4.320 0.000 0.000 0.269 285 A C 0.166 177.911 177.584 0.268 0.000 1.392 285 A CA 0.071 52.148 52.037 0.067 0.000 1.019 285 A CB -0.883 17.949 19.000 -0.279 0.000 1.009 285 A HN 0.582 nan 8.150 nan 0.000 0.565 286 I N -0.112 120.600 120.570 0.237 0.000 2.512 286 I HA 0.394 4.564 4.170 0.000 0.000 0.287 286 I C -0.902 175.363 176.117 0.247 0.000 1.069 286 I CA -0.576 60.869 61.300 0.242 0.000 1.056 286 I CB 1.839 39.919 38.000 0.133 0.000 1.229 286 I HN 0.244 nan 8.210 nan 0.000 0.429 287 H N 3.149 122.231 119.070 0.020 0.000 2.865 287 H HA 0.765 5.321 4.556 0.000 0.000 0.372 287 H C -0.409 174.956 175.328 0.061 0.000 1.173 287 H CA -0.638 55.426 56.048 0.026 0.000 1.147 287 H CB 2.047 31.787 29.762 -0.037 0.000 1.805 287 H HN 0.662 nan 8.280 nan 0.000 0.553 288 A N 2.173 125.089 122.820 0.160 0.000 2.327 288 A HA 0.630 4.951 4.320 0.000 0.000 0.283 288 A C -0.645 176.999 177.584 0.100 0.000 1.127 288 A CA -0.314 51.768 52.037 0.075 0.000 0.810 288 A CB 0.265 19.302 19.000 0.063 0.000 1.066 288 A HN 0.514 nan 8.150 nan 0.000 0.492 289 M N 2.689 122.313 119.600 0.040 0.000 2.221 289 M HA 0.188 4.668 4.480 0.000 0.000 0.259 289 M C -1.818 174.487 176.300 0.009 0.000 1.001 289 M CA -0.438 54.895 55.300 0.055 0.000 1.009 289 M CB 1.911 34.566 32.600 0.091 0.000 1.939 289 M HN 0.667 nan 8.290 nan 0.000 0.477 290 D N 4.999 125.411 120.400 0.019 0.000 2.411 290 D HA 0.365 5.005 4.640 0.000 0.000 0.225 290 D C -0.120 176.195 176.300 0.026 0.000 1.156 290 D CA -0.042 53.962 54.000 0.005 0.000 0.874 290 D CB 1.082 41.886 40.800 0.007 0.000 1.034 290 D HN 0.484 nan 8.370 nan 0.000 0.502 291 I N 4.996 125.581 120.570 0.024 0.000 2.352 291 I HA 0.121 4.291 4.170 0.000 0.000 0.290 291 I C -1.770 174.369 176.117 0.036 0.000 1.036 291 I CA -1.514 59.812 61.300 0.044 0.000 1.336 291 I CB 0.942 38.977 38.000 0.057 0.000 1.407 291 I HN 0.058 nan 8.210 nan 0.000 0.497 292 P HA 0.297 nan 4.420 nan 0.000 0.274 292 P C -2.659 174.659 177.300 0.030 0.000 1.246 292 P CA -1.675 61.443 63.100 0.031 0.000 0.795 292 P CB -0.158 31.560 31.700 0.030 0.000 1.006 293 P HA 0.116 nan 4.420 nan 0.000 0.270 293 P C -1.364 175.948 177.300 0.019 0.000 1.223 293 P CA -0.864 62.249 63.100 0.021 0.000 0.785 293 P CB -0.737 30.973 31.700 0.017 0.000 0.923 294 P HA -0.088 nan 4.420 nan 0.000 0.220 294 P C 1.048 178.360 177.300 0.021 0.000 1.152 294 P CA 1.376 64.485 63.100 0.014 0.000 0.812 294 P CB -0.354 31.349 31.700 0.005 0.000 0.792 295 T N -0.328 114.245 114.554 0.031 0.000 2.665 295 T HA -0.033 4.318 4.350 0.000 0.000 0.268 295 T C 1.351 176.081 174.700 0.050 0.000 1.035 295 T CA 1.660 63.787 62.100 0.044 0.000 1.151 295 T CB -0.874 68.030 68.868 0.060 0.000 0.862 295 T HN 0.287 nan 8.240 nan 0.000 0.438 296 G N 1.677 110.504 108.800 0.046 0.000 2.552 296 G HA2 0.552 4.512 3.960 0.000 0.000 0.318 296 G HA3 0.552 4.512 3.960 0.000 0.000 0.318 296 G C -2.769 172.152 174.900 0.035 0.000 1.240 296 G CA -1.498 43.629 45.100 0.044 0.000 1.002 296 G HN 0.084 nan 8.290 nan 0.000 0.493 297 P HA 0.268 nan 4.420 nan 0.000 0.271 297 P C -0.497 176.830 177.300 0.046 0.000 1.216 297 P CA 0.171 63.284 63.100 0.021 0.000 0.771 297 P CB 1.098 32.801 31.700 0.004 0.000 0.864 298 T N 0.069 114.647 114.554 0.040 0.000 2.816 298 T HA 0.444 4.794 4.350 0.000 0.000 0.299 298 T C -1.003 173.741 174.700 0.072 0.000 1.230 298 T CA -0.623 61.544 62.100 0.111 0.000 1.007 298 T CB 0.684 69.627 68.868 0.125 0.000 1.289 298 T HN 0.265 nan 8.240 nan 0.000 0.508 299 W N 0.733 122.061 121.300 0.046 0.000 2.375 299 W HA 0.677 5.337 4.660 0.000 0.000 0.336 299 W C 0.118 176.646 176.519 0.015 0.000 1.160 299 W CA -0.414 56.957 57.345 0.043 0.000 1.266 299 W CB 1.002 30.489 29.460 0.046 0.000 1.195 299 W HN 0.950 nan 8.180 nan 0.000 0.599 300 A N 3.039 126.008 122.820 0.249 0.000 2.335 300 A HA 0.696 5.017 4.320 0.000 0.000 0.304 300 A C -1.429 176.201 177.584 0.077 0.000 1.118 300 A CA -0.784 51.334 52.037 0.134 0.000 0.757 300 A CB 0.528 19.600 19.000 0.120 0.000 1.188 300 A HN 0.642 nan 8.150 nan 0.000 0.460 301 L N 3.937 125.123 121.223 -0.062 0.000 2.288 301 L HA 0.480 4.820 4.340 0.000 0.000 0.283 301 L C 1.064 177.913 176.870 -0.034 0.000 1.072 301 L CA -0.283 54.431 54.840 -0.209 0.000 0.862 301 L CB 0.775 42.405 42.059 -0.714 0.000 1.245 301 L HN 0.875 nan 8.230 nan 0.000 0.432 302 G N 1.040 109.881 108.800 0.068 0.000 2.641 302 G HA2 0.436 4.396 3.960 0.000 0.000 0.239 302 G HA3 0.436 4.396 3.960 0.000 0.000 0.239 302 G C 1.040 176.032 174.900 0.154 0.000 1.402 302 G CA 0.200 45.359 45.100 0.098 0.000 1.046 302 G HN 0.574 nan 8.290 nan 0.000 0.565 303 A N -1.100 121.832 122.820 0.187 0.000 1.927 303 A HA -0.123 4.197 4.320 0.000 0.000 0.220 303 A C 2.444 180.165 177.584 0.230 0.000 1.185 303 A CA 2.951 55.151 52.037 0.272 0.000 0.639 303 A CB -1.363 17.792 19.000 0.257 0.000 0.820 303 A HN 0.567 nan 8.150 nan 0.000 0.451 304 T N -1.284 113.404 114.554 0.224 0.000 2.699 304 T HA -0.182 4.169 4.350 0.000 0.000 0.268 304 T C 1.605 176.407 174.700 0.170 0.000 1.036 304 T CA 1.729 63.952 62.100 0.205 0.000 1.147 304 T CB -0.365 68.650 68.868 0.246 0.000 0.862 304 T HN 0.510 nan 8.240 nan 0.000 0.446 305 F N 0.944 120.912 119.950 0.030 0.000 2.187 305 F HA 0.176 4.704 4.527 0.001 0.000 0.295 305 F C 1.938 177.742 175.800 0.007 0.000 1.091 305 F CA 0.615 58.607 58.000 -0.013 0.000 1.308 305 F CB -0.210 38.695 39.000 -0.158 0.000 1.030 305 F HN 0.037 nan 8.300 nan 0.000 0.487 306 I N 0.066 120.729 120.570 0.155 0.000 2.361 306 I HA -0.274 3.896 4.170 0.000 0.000 0.251 306 I C 2.440 178.512 176.117 -0.075 0.000 1.133 306 I CA 1.058 62.357 61.300 -0.002 0.000 1.413 306 I CB -0.486 37.372 38.000 -0.237 0.000 1.073 306 I HN 0.058 nan 8.210 nan 0.000 0.424 307 R N 0.750 121.232 120.500 -0.030 0.000 2.105 307 R HA -0.225 4.115 4.340 0.000 0.000 0.239 307 R C 2.293 178.520 176.300 -0.123 0.000 1.135 307 R CA 1.588 57.660 56.100 -0.046 0.000 0.967 307 R CB -0.203 30.111 30.300 0.024 0.000 0.861 307 R HN 0.242 nan 8.270 nan 0.000 0.442 308 K N -0.470 119.757 120.400 -0.288 0.000 2.137 308 K HA -0.005 4.315 4.320 0.000 0.000 0.202 308 K C -0.354 175.744 176.600 -0.835 0.000 1.052 308 K CA 0.804 56.726 56.287 -0.609 0.000 0.961 308 K CB 0.330 32.308 32.500 -0.869 0.000 0.741 308 K HN -0.109 nan 8.250 nan 0.000 0.452 309 F N 0.806 120.634 119.950 -0.204 0.000 2.382 309 F HA 0.224 4.752 4.527 0.001 0.000 0.361 309 F C -0.666 175.210 175.800 0.126 0.000 1.109 309 F CA -1.360 56.593 58.000 -0.078 0.000 1.031 309 F CB 0.543 39.339 39.000 -0.340 0.000 1.234 309 F HN -0.106 nan 8.300 nan 0.000 0.445 310 Y N 2.968 123.422 120.300 0.258 0.000 2.729 310 Y HA 0.147 4.697 4.550 0.000 0.000 0.331 310 Y C 0.300 176.373 175.900 0.289 0.000 1.208 310 Y CA 0.420 58.684 58.100 0.273 0.000 1.521 310 Y CB 0.211 38.846 38.460 0.292 0.000 1.233 310 Y HN 0.557 nan 8.280 nan 0.000 0.539 311 T N 7.217 121.723 114.554 -0.081 0.000 2.779 311 T HA 0.227 4.577 4.350 0.000 0.000 0.280 311 T C -0.856 173.542 174.700 -0.503 0.000 0.987 311 T CA -0.855 61.093 62.100 -0.252 0.000 0.966 311 T CB 1.048 69.738 68.868 -0.296 0.000 0.933 311 T HN 0.633 nan 8.240 nan 0.000 0.442 312 E N 2.628 122.401 120.200 -0.711 0.000 2.158 312 E HA 0.400 4.750 4.350 0.000 0.000 0.271 312 E C -1.310 174.700 176.600 -0.984 0.000 0.911 312 E CA -0.721 55.241 56.400 -0.730 0.000 0.767 312 E CB 0.746 29.905 29.700 -0.903 0.000 1.120 312 E HN 0.453 nan 8.360 nan 0.000 0.405 313 F N 3.180 122.594 119.950 -0.893 0.000 2.334 313 F HA 0.182 4.709 4.527 0.000 0.000 0.367 313 F C 0.345 175.711 175.800 -0.723 0.000 1.115 313 F CA -0.736 56.541 58.000 -1.206 0.000 1.116 313 F CB 0.981 38.576 39.000 -2.341 0.000 1.230 313 F HN 0.321 nan 8.300 nan 0.000 0.484 314 D N 3.652 123.974 120.400 -0.129 0.000 2.428 314 D HA 0.177 4.817 4.640 0.000 0.000 0.221 314 D C 1.198 177.664 176.300 0.275 0.000 1.123 314 D CA -0.131 53.892 54.000 0.038 0.000 0.869 314 D CB 0.659 41.429 40.800 -0.050 0.000 1.032 314 D HN 0.323 nan 8.370 nan 0.000 0.506 315 R N 2.782 123.474 120.500 0.321 0.000 2.115 315 R HA -0.061 4.279 4.340 0.000 0.000 0.226 315 R C 1.750 178.181 176.300 0.219 0.000 1.100 315 R CA 0.561 56.875 56.100 0.357 0.000 0.980 315 R CB -0.177 30.390 30.300 0.445 0.000 0.875 315 R HN 0.337 nan 8.270 nan 0.000 0.445 316 R N 1.441 122.031 120.500 0.149 0.000 2.073 316 R HA -0.079 4.261 4.340 0.000 0.000 0.234 316 R C 0.782 177.109 176.300 0.045 0.000 1.134 316 R CA 2.105 58.252 56.100 0.078 0.000 0.952 316 R CB -0.457 29.868 30.300 0.042 0.000 0.850 316 R HN 0.259 nan 8.270 nan 0.000 0.433 317 N N 0.292 119.004 118.700 0.020 0.000 2.203 317 N HA 0.117 4.858 4.740 0.000 0.000 0.207 317 N C -0.902 174.616 175.510 0.012 0.000 1.130 317 N CA 0.024 53.063 53.050 -0.018 0.000 0.861 317 N CB 0.388 38.815 38.487 -0.099 0.000 1.005 317 N HN 0.175 nan 8.380 nan 0.000 0.507 318 N N 1.603 120.352 118.700 0.082 0.000 2.669 318 N HA -0.193 4.547 4.740 0.000 0.000 0.266 318 N C -0.941 174.629 175.510 0.099 0.000 1.024 318 N CA 1.061 54.172 53.050 0.102 0.000 0.766 318 N CB -0.769 37.721 38.487 0.006 0.000 0.898 318 N HN 0.542 nan 8.380 nan 0.000 0.548 319 R N -1.072 119.521 120.500 0.155 0.000 2.764 319 R HA 0.792 5.132 4.340 0.000 0.000 0.270 319 R C -0.678 175.669 176.300 0.079 0.000 1.014 319 R CA -0.813 55.344 56.100 0.095 0.000 0.904 319 R CB 1.169 31.474 30.300 0.008 0.000 1.236 319 R HN 0.071 nan 8.270 nan 0.000 0.466 320 I N 0.683 121.188 120.570 -0.109 0.000 2.433 320 I HA 0.569 4.739 4.170 0.000 0.000 0.292 320 I C -0.053 175.683 176.117 -0.636 0.000 1.001 320 I CA -0.811 60.178 61.300 -0.518 0.000 1.119 320 I CB 2.389 39.978 38.000 -0.686 0.000 1.289 320 I HN 0.863 nan 8.210 nan 0.000 0.438 321 G N 5.539 113.858 108.800 -0.802 0.000 2.372 321 G HA2 0.699 4.659 3.960 0.000 0.000 0.323 321 G HA3 0.699 4.659 3.960 0.000 0.000 0.323 321 G C -1.250 173.226 174.900 -0.708 0.000 1.152 321 G CA -0.193 44.336 45.100 -0.952 0.000 0.906 321 G HN 0.274 nan 8.290 nan 0.000 0.460 322 F N 0.767 120.652 119.950 -0.107 0.000 2.508 322 F HA 0.793 5.320 4.527 0.000 0.000 0.325 322 F C 0.447 176.357 175.800 0.184 0.000 1.090 322 F CA -0.876 57.160 58.000 0.061 0.000 0.945 322 F CB 2.672 41.553 39.000 -0.199 0.000 1.156 322 F HN 0.693 nan 8.300 nan 0.000 0.463 323 A N 2.632 125.687 122.820 0.392 0.000 2.549 323 A HA 0.582 4.902 4.320 0.000 0.000 0.297 323 A C -1.511 176.276 177.584 0.339 0.000 1.061 323 A CA -0.767 51.338 52.037 0.114 0.000 0.690 323 A CB 1.493 20.130 19.000 -0.605 0.000 1.287 323 A HN 0.784 nan 8.150 nan 0.000 0.402 324 L N 2.095 123.477 121.223 0.266 0.000 2.534 324 L HA 0.297 4.637 4.340 0.000 0.000 0.271 324 L C 0.910 177.853 176.870 0.122 0.000 1.178 324 L CA 0.131 55.063 54.840 0.152 0.000 0.907 324 L CB 0.575 42.683 42.059 0.081 0.000 1.164 324 L HN 0.952 nan 8.230 nan 0.000 0.482 325 A N 7.016 129.894 122.820 0.097 0.000 2.332 325 A HA 0.639 4.960 4.320 0.000 0.000 0.258 325 A C 0.076 177.751 177.584 0.153 0.000 1.087 325 A CA -0.375 51.802 52.037 0.234 0.000 0.802 325 A CB 0.706 19.904 19.000 0.330 0.000 1.042 325 A HN 0.936 nan 8.150 nan 0.000 0.489 326 R N 0.000 120.611 120.500 0.186 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.167 56.100 0.112 0.000 0.921 326 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535