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 2jk0_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA XXXXXXXXXX XLGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.504 175.510 -0.010 0.000 1.280 3 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 L N 3.900 125.116 121.223 -0.011 0.000 2.292 4 L HA 0.576 4.908 4.340 -0.013 0.000 0.284 4 L C -2.211 174.649 176.870 -0.018 0.000 1.065 4 L CA -1.550 53.281 54.840 -0.015 0.000 0.806 4 L CB 0.849 42.899 42.059 -0.015 0.000 1.175 4 L HN 0.051 nan 8.230 nan 0.000 0.431 5 P HA 0.033 nan 4.420 nan 0.000 0.265 5 P C -1.150 176.135 177.300 -0.025 0.000 1.187 5 P CA 0.109 63.196 63.100 -0.023 0.000 0.766 5 P CB 0.294 31.977 31.700 -0.027 0.000 0.820 6 N N 3.229 121.916 118.700 -0.022 0.000 2.434 6 N HA 0.317 5.049 4.740 -0.013 0.000 0.272 6 N C -0.478 175.016 175.510 -0.026 0.000 1.040 6 N CA 0.007 53.044 53.050 -0.023 0.000 0.956 6 N CB 0.700 39.176 38.487 -0.018 0.000 1.108 6 N HN 0.241 nan 8.380 nan 0.000 0.481 7 I N 2.216 122.768 120.570 -0.030 0.000 2.534 7 I HA 0.267 4.429 4.170 -0.013 0.000 0.288 7 I C -0.404 175.691 176.117 -0.036 0.000 1.077 7 I CA -0.746 60.533 61.300 -0.036 0.000 1.051 7 I CB 1.952 39.925 38.000 -0.044 0.000 1.234 7 I HN 0.013 nan 8.210 nan 0.000 0.425 8 V N 6.554 126.445 119.914 -0.039 0.000 2.394 8 V HA 0.447 4.559 4.120 -0.013 0.000 0.282 8 V C 0.348 176.410 176.094 -0.053 0.000 1.031 8 V CA -0.549 61.727 62.300 -0.040 0.000 0.881 8 V CB 1.894 33.696 31.823 -0.036 0.000 0.982 8 V HN 0.417 nan 8.190 nan 0.000 0.451 9 I N 5.846 126.386 120.570 -0.050 0.000 2.304 9 I HA 0.276 4.439 4.170 -0.013 0.000 0.291 9 I C -0.790 175.291 176.117 -0.061 0.000 1.018 9 I CA -0.514 60.750 61.300 -0.060 0.000 1.260 9 I CB 1.348 39.320 38.000 -0.047 0.000 1.390 9 I HN 0.331 nan 8.210 nan 0.000 0.475 10 L N 6.659 127.832 121.223 -0.084 0.000 2.265 10 L HA 0.490 4.822 4.340 -0.013 0.000 0.289 10 L C 0.397 177.222 176.870 -0.074 0.000 1.033 10 L CA -0.238 54.555 54.840 -0.078 0.000 0.814 10 L CB 1.219 43.218 42.059 -0.099 0.000 1.203 10 L HN 0.614 nan 8.230 nan 0.000 0.423 11 A N 2.520 125.312 122.820 -0.047 0.000 2.290 11 A HA 0.594 4.907 4.320 -0.013 0.000 0.310 11 A C 0.802 178.371 177.584 -0.025 0.000 1.202 11 A CA -0.192 51.825 52.037 -0.033 0.000 0.837 11 A CB 0.614 19.600 19.000 -0.024 0.000 1.139 11 A HN 0.750 nan 8.150 nan 0.000 0.509 12 T N 1.021 115.566 114.554 -0.015 0.000 2.971 12 T HA 0.490 4.833 4.350 -0.013 0.000 0.252 12 T C 0.946 175.616 174.700 -0.050 0.000 1.022 12 T CA 1.294 63.385 62.100 -0.017 0.000 0.980 12 T CB -0.080 68.812 68.868 0.039 0.000 1.044 12 T HN 1.974 nan 8.240 nan 0.000 0.501 13 G N 0.168 108.943 108.800 -0.041 0.000 2.358 13 G HA2 0.393 4.346 3.960 -0.013 0.000 0.198 13 G HA3 0.393 4.346 3.960 -0.013 0.000 0.198 13 G C 0.165 175.038 174.900 -0.044 0.000 1.220 13 G CA -0.299 44.773 45.100 -0.047 0.000 1.187 13 G HN 1.239 nan 8.290 nan 0.000 0.544 14 G N -2.928 105.838 108.800 -0.056 0.000 2.707 14 G HA2 0.282 4.235 3.960 -0.013 0.000 0.686 14 G HA3 0.282 4.235 3.960 -0.013 0.000 0.686 14 G C 0.745 175.645 174.900 -0.001 0.000 1.315 14 G CA 0.667 45.747 45.100 -0.033 0.000 0.832 14 G HN 1.860 nan 8.290 nan 0.000 0.573 15 T N 0.397 114.963 114.554 0.020 0.000 2.962 15 T HA -0.057 4.285 4.350 -0.013 0.000 0.270 15 T C 2.447 177.164 174.700 0.029 0.000 1.088 15 T CA 1.469 63.585 62.100 0.026 0.000 1.127 15 T CB -0.156 68.734 68.868 0.038 0.000 0.883 15 T HN 0.609 nan 8.240 nan 0.000 0.493 16 I N 0.713 121.305 120.570 0.036 0.000 2.700 16 I HA -0.096 4.067 4.170 -0.013 0.000 0.261 16 I C 1.675 177.804 176.117 0.021 0.000 1.219 16 I CA 0.788 62.108 61.300 0.034 0.000 1.463 16 I CB -0.068 37.956 38.000 0.041 0.000 1.092 16 I HN 0.168 nan 8.210 nan 0.000 0.452 17 A N 0.122 122.950 122.820 0.013 0.000 2.637 17 A HA 0.547 4.859 4.320 -0.013 0.000 0.293 17 A C 0.674 178.259 177.584 0.003 0.000 1.216 17 A CA 0.039 52.079 52.037 0.006 0.000 0.956 17 A CB -0.433 18.567 19.000 -0.000 0.000 1.174 17 A HN 0.351 nan 8.150 nan 0.000 0.525 18 G N -0.483 108.320 108.800 0.006 0.000 2.371 18 G HA2 0.570 4.523 3.960 -0.013 0.000 0.326 18 G HA3 0.570 4.523 3.960 -0.013 0.000 0.326 18 G C 0.020 174.922 174.900 0.004 0.000 1.127 18 G CA 0.482 45.584 45.100 0.003 0.000 0.885 18 G HN 0.607 nan 8.290 nan 0.000 0.477 19 S N -0.551 115.150 115.700 0.001 0.000 2.654 19 S HA 0.932 5.394 4.470 -0.013 0.000 0.283 19 S C 0.291 174.892 174.600 0.001 0.000 1.180 19 S CA -0.034 58.167 58.200 0.001 0.000 1.021 19 S CB 1.404 64.604 63.200 -0.000 0.000 1.018 19 S HN 1.781 nan 8.310 nan 0.000 0.532 20 A N -0.325 122.496 122.820 0.001 0.000 2.533 20 A HA 0.897 5.209 4.320 -0.013 0.000 0.293 20 A C 0.016 177.600 177.584 0.000 0.000 1.228 20 A CA 0.103 52.140 52.037 0.001 0.000 0.689 20 A CB 0.385 19.387 19.000 0.002 0.000 1.303 20 A HN 1.903 nan 8.150 nan 0.000 0.444 21 A N -1.007 121.813 122.820 -0.000 0.000 2.594 21 A HA 0.731 5.043 4.320 -0.013 0.000 0.287 21 A C 0.395 177.979 177.584 -0.000 0.000 1.227 21 A CA 0.980 53.017 52.037 -0.000 0.000 0.952 21 A CB -0.736 18.263 19.000 -0.001 0.000 1.161 21 A HN 2.306 nan 8.150 nan 0.000 0.524 35 G N 0.612 109.408 108.800 -0.006 0.000 2.606 35 G HA2 0.326 4.278 3.960 -0.013 0.000 0.252 35 G HA3 0.326 4.278 3.960 -0.013 0.000 0.252 35 G C 0.983 175.879 174.900 -0.007 0.000 1.206 35 G CA 0.105 45.200 45.100 -0.008 0.000 0.861 35 G HN 0.497 nan 8.290 nan 0.000 0.561 36 V N 0.289 120.197 119.914 -0.010 0.000 2.546 36 V HA -0.149 3.964 4.120 -0.013 0.000 0.254 36 V C 2.532 178.621 176.094 -0.008 0.000 1.076 36 V CA 2.818 65.111 62.300 -0.011 0.000 1.087 36 V CB -0.266 31.547 31.823 -0.016 0.000 0.674 36 V HN 0.807 nan 8.190 nan 0.000 0.470 37 E N -0.388 119.808 120.200 -0.007 0.000 2.158 37 E HA -0.078 4.264 4.350 -0.013 0.000 0.191 37 E C 2.216 178.815 176.600 -0.002 0.000 0.982 37 E CA 1.459 57.856 56.400 -0.005 0.000 0.823 37 E CB -0.299 29.398 29.700 -0.005 0.000 0.766 37 E HN 0.698 nan 8.360 nan 0.000 0.468 38 T N 0.902 115.455 114.554 -0.001 0.000 2.708 38 T HA -0.144 4.199 4.350 -0.013 0.000 0.266 38 T C 1.549 176.252 174.700 0.004 0.000 1.037 38 T CA 0.904 63.005 62.100 0.001 0.000 1.146 38 T CB -0.228 68.641 68.868 0.000 0.000 0.865 38 T HN 0.043 nan 8.240 nan 0.000 0.435 39 L N 0.702 121.927 121.223 0.004 0.000 2.012 39 L HA -0.028 4.305 4.340 -0.013 0.000 0.210 39 L C 2.331 179.207 176.870 0.011 0.000 1.073 39 L CA 1.429 56.274 54.840 0.007 0.000 0.748 39 L CB -0.959 41.103 42.059 0.005 0.000 0.891 39 L HN 0.314 nan 8.230 nan 0.000 0.431 40 I N -1.553 119.020 120.570 0.006 0.000 2.179 40 I HA -0.335 3.827 4.170 -0.013 0.000 0.242 40 I C 2.517 178.642 176.117 0.012 0.000 1.088 40 I CA 0.944 62.248 61.300 0.008 0.000 1.357 40 I CB -0.257 37.743 38.000 -0.000 0.000 1.051 40 I HN 0.263 nan 8.210 nan 0.000 0.409 41 Q N 0.661 120.466 119.800 0.008 0.000 2.197 41 Q HA -0.214 4.118 4.340 -0.013 0.000 0.207 41 Q C 2.137 178.144 176.000 0.013 0.000 0.984 41 Q CA 2.174 57.982 55.803 0.009 0.000 0.869 41 Q CB -0.306 28.435 28.738 0.005 0.000 0.906 41 Q HN 0.586 nan 8.270 nan 0.000 0.426 42 A N -1.108 121.721 122.820 0.014 0.000 2.067 42 A HA 0.078 4.391 4.320 -0.013 0.000 0.217 42 A C 0.496 178.093 177.584 0.023 0.000 1.156 42 A CA 0.603 52.649 52.037 0.015 0.000 0.683 42 A CB 0.505 19.513 19.000 0.013 0.000 0.808 42 A HN 0.111 nan 8.150 nan 0.000 0.455 43 V N 0.670 120.605 119.914 0.035 0.000 2.235 43 V HA 0.211 4.323 4.120 -0.013 0.000 0.266 43 V C -2.269 173.863 176.094 0.064 0.000 1.055 43 V CA -0.896 61.438 62.300 0.057 0.000 0.844 43 V CB 0.936 32.815 31.823 0.094 0.000 1.097 43 V HN 0.184 nan 8.190 nan 0.000 0.453 44 P HA -0.027 nan 4.420 nan 0.000 0.236 44 P C 0.900 178.238 177.300 0.062 0.000 1.172 44 P CA 0.729 63.854 63.100 0.041 0.000 0.759 44 P CB 0.310 32.026 31.700 0.026 0.000 0.843 45 E N -1.180 119.083 120.200 0.106 0.000 2.489 45 E HA 0.061 4.403 4.350 -0.013 0.000 0.193 45 E C 1.551 178.269 176.600 0.196 0.000 1.057 45 E CA 0.174 56.675 56.400 0.170 0.000 0.866 45 E CB -0.697 29.128 29.700 0.207 0.000 0.916 45 E HN 0.252 nan 8.360 nan 0.000 0.500 46 L N 0.661 121.955 121.223 0.118 0.000 2.141 46 L HA -0.133 4.199 4.340 -0.013 0.000 0.209 46 L C 2.023 178.890 176.870 -0.004 0.000 1.094 46 L CA 1.043 55.894 54.840 0.018 0.000 0.763 46 L CB -0.304 41.759 42.059 0.007 0.000 0.908 46 L HN 0.060 nan 8.230 nan 0.000 0.437 47 K N -0.132 120.279 120.400 0.019 0.000 2.218 47 K HA -0.208 4.104 4.320 -0.013 0.000 0.205 47 K C 2.060 178.664 176.600 0.007 0.000 1.046 47 K CA 1.789 58.081 56.287 0.009 0.000 0.933 47 K CB -0.446 32.063 32.500 0.016 0.000 0.728 47 K HN 0.525 nan 8.250 nan 0.000 0.454 48 T N 0.479 115.046 114.554 0.022 0.000 3.055 48 T HA 0.044 4.387 4.350 -0.013 0.000 0.265 48 T C 1.841 176.534 174.700 -0.012 0.000 1.111 48 T CA 0.624 62.736 62.100 0.020 0.000 1.118 48 T CB -0.040 68.864 68.868 0.060 0.000 0.909 48 T HN -0.004 nan 8.240 nan 0.000 0.501 49 L N -0.441 120.752 121.223 -0.050 0.000 2.200 49 L HA 0.529 4.862 4.340 -0.013 0.000 0.200 49 L C 1.176 178.005 176.870 -0.069 0.000 1.072 49 L CA 0.364 55.146 54.840 -0.096 0.000 0.787 49 L CB 0.124 42.060 42.059 -0.206 0.000 0.957 49 L HN 0.411 nan 8.230 nan 0.000 0.459 50 A N -1.174 121.612 122.820 -0.056 0.000 2.586 50 A HA 0.486 4.798 4.320 -0.013 0.000 0.290 50 A C -1.445 176.121 177.584 -0.031 0.000 1.086 50 A CA -0.722 51.289 52.037 -0.043 0.000 0.665 50 A CB 0.842 19.811 19.000 -0.052 0.000 1.279 50 A HN 0.017 nan 8.150 nan 0.000 0.423 51 N N 1.236 119.921 118.700 -0.025 0.000 2.408 51 N HA 0.429 5.161 4.740 -0.013 0.000 0.257 51 N C -0.961 174.536 175.510 -0.022 0.000 1.064 51 N CA -0.005 53.033 53.050 -0.020 0.000 0.952 51 N CB 0.907 39.385 38.487 -0.016 0.000 1.093 51 N HN 0.460 nan 8.380 nan 0.000 0.490 52 I N 1.995 122.552 120.570 -0.020 0.000 2.404 52 I HA 0.335 4.498 4.170 -0.013 0.000 0.293 52 I C 0.183 176.288 176.117 -0.019 0.000 0.992 52 I CA -0.734 60.553 61.300 -0.023 0.000 1.149 52 I CB 1.311 39.297 38.000 -0.022 0.000 1.315 52 I HN 0.123 nan 8.210 nan 0.000 0.446 53 K N 3.424 123.811 120.400 -0.021 0.000 2.270 53 K HA 0.726 5.038 4.320 -0.013 0.000 0.255 53 K C 0.052 176.639 176.600 -0.023 0.000 0.936 53 K CA -0.388 55.887 56.287 -0.019 0.000 0.809 53 K CB 2.156 34.645 32.500 -0.018 0.000 1.131 53 K HN 0.814 nan 8.250 nan 0.000 0.427 54 G N 0.915 109.703 108.800 -0.020 0.000 2.420 54 G HA2 0.565 4.517 3.960 -0.013 0.000 0.331 54 G HA3 0.565 4.517 3.960 -0.013 0.000 0.331 54 G C -1.268 173.619 174.900 -0.021 0.000 1.168 54 G CA -0.288 44.798 45.100 -0.022 0.000 0.936 54 G HN 0.533 nan 8.290 nan 0.000 0.479 55 E N 0.042 120.227 120.200 -0.025 0.000 2.308 55 E HA 0.344 4.686 4.350 -0.013 0.000 0.275 55 E C -1.282 175.304 176.600 -0.024 0.000 0.890 55 E CA -0.713 55.674 56.400 -0.022 0.000 0.754 55 E CB 2.190 31.875 29.700 -0.024 0.000 1.207 55 E HN 0.297 nan 8.360 nan 0.000 0.426 56 Q N 3.456 123.244 119.800 -0.019 0.000 2.465 56 Q HA 0.247 4.579 4.340 -0.013 0.000 0.237 56 Q C -0.241 175.748 176.000 -0.018 0.000 1.051 56 Q CA -0.059 55.732 55.803 -0.019 0.000 0.874 56 Q CB 1.231 29.960 28.738 -0.016 0.000 1.207 56 Q HN 0.523 nan 8.270 nan 0.000 0.508 57 V N 1.771 121.673 119.914 -0.021 0.000 2.453 57 V HA 0.199 4.312 4.120 -0.013 0.000 0.247 57 V C 0.588 176.672 176.094 -0.016 0.000 1.048 57 V CA 1.504 63.794 62.300 -0.018 0.000 1.049 57 V CB -0.322 31.489 31.823 -0.019 0.000 0.672 57 V HN 0.776 nan 8.190 nan 0.000 0.457 58 A N -1.670 121.139 122.820 -0.019 0.000 2.566 58 A HA 0.690 5.002 4.320 -0.013 0.000 0.290 58 A C -0.526 177.043 177.584 -0.026 0.000 1.071 58 A CA 0.121 52.145 52.037 -0.021 0.000 0.658 58 A CB 1.384 20.370 19.000 -0.023 0.000 1.285 58 A HN -0.082 nan 8.150 nan 0.000 0.427 59 S N 0.522 116.205 115.700 -0.028 0.000 2.317 59 S HA 0.559 5.022 4.470 -0.013 0.000 0.144 59 S C -0.701 173.879 174.600 -0.034 0.000 1.660 59 S CA -0.235 57.947 58.200 -0.029 0.000 1.273 59 S CB -0.930 62.257 63.200 -0.021 0.000 1.330 59 S HN 1.060 nan 8.310 nan 0.000 0.395 60 I N -0.653 119.888 120.570 -0.049 0.000 3.002 60 I HA 0.884 5.047 4.170 -0.013 0.000 0.310 60 I C 0.543 176.618 176.117 -0.071 0.000 1.087 60 I CA -1.496 59.772 61.300 -0.052 0.000 1.017 60 I CB 1.334 39.303 38.000 -0.053 0.000 1.226 60 I HN 0.337 nan 8.210 nan 0.000 0.443 61 G N 1.309 110.075 108.800 -0.057 0.000 2.398 61 G HA2 0.250 4.202 3.960 -0.013 0.000 0.246 61 G HA3 0.250 4.202 3.960 -0.013 0.000 0.246 61 G C 0.942 175.786 174.900 -0.093 0.000 1.289 61 G CA 0.105 45.168 45.100 -0.062 0.000 0.869 61 G HN 0.941 nan 8.290 nan 0.000 0.543 62 S N 1.184 116.801 115.700 -0.137 0.000 2.442 62 S HA -0.161 4.301 4.470 -0.013 0.000 0.236 62 S C 1.769 176.338 174.600 -0.052 0.000 1.007 62 S CA 1.568 59.651 58.200 -0.194 0.000 0.965 62 S CB -0.220 62.803 63.200 -0.295 0.000 0.773 62 S HN 0.728 nan 8.310 nan 0.000 0.504 63 E N 2.304 122.490 120.200 -0.023 0.000 2.267 63 E HA -0.087 4.256 4.350 -0.013 0.000 0.197 63 E C 1.366 177.958 176.600 -0.013 0.000 0.998 63 E CA 1.181 57.578 56.400 -0.005 0.000 0.830 63 E CB -0.477 29.220 29.700 -0.006 0.000 0.751 63 E HN 0.516 nan 8.360 nan 0.000 0.491 64 N N 0.021 118.705 118.700 -0.028 0.000 2.230 64 N HA 0.087 4.819 4.740 -0.013 0.000 0.202 64 N C -0.153 175.339 175.510 -0.029 0.000 1.119 64 N CA -0.161 52.873 53.050 -0.026 0.000 0.851 64 N CB 0.178 38.648 38.487 -0.029 0.000 0.990 64 N HN 0.195 nan 8.380 nan 0.000 0.497 65 M N 1.848 121.430 119.600 -0.029 0.000 2.248 65 M HA -0.000 4.472 4.480 -0.013 0.000 0.345 65 M C 0.069 176.360 176.300 -0.015 0.000 1.243 65 M CA 0.174 55.464 55.300 -0.017 0.000 1.090 65 M CB 0.096 32.712 32.600 0.026 0.000 1.683 65 M HN 0.125 nan 8.290 nan 0.000 0.450 66 T N 1.001 115.534 114.554 -0.035 0.000 2.900 66 T HA 0.505 4.848 4.350 -0.013 0.000 0.295 66 T C 0.905 175.551 174.700 -0.090 0.000 1.044 66 T CA -0.322 61.751 62.100 -0.045 0.000 0.995 66 T CB 1.103 69.951 68.868 -0.034 0.000 1.072 66 T HN 0.730 nan 8.240 nan 0.000 0.473 67 S N 1.790 117.436 115.700 -0.090 0.000 2.393 67 S HA -0.323 4.139 4.470 -0.013 0.000 0.234 67 S C 1.631 176.148 174.600 -0.139 0.000 1.064 67 S CA 2.038 60.157 58.200 -0.136 0.000 1.088 67 S CB -0.995 62.184 63.200 -0.034 0.000 0.939 67 S HN 0.959 nan 8.310 nan 0.000 0.448 68 D N 1.608 121.966 120.400 -0.070 0.000 2.219 68 D HA -0.064 4.569 4.640 -0.013 0.000 0.205 68 D C 1.902 178.166 176.300 -0.060 0.000 0.970 68 D CA 1.053 55.024 54.000 -0.047 0.000 0.851 68 D CB -0.638 40.149 40.800 -0.021 0.000 0.943 68 D HN 0.479 nan 8.370 nan 0.000 0.488 69 V N 0.817 120.687 119.914 -0.073 0.000 2.488 69 V HA -0.102 4.010 4.120 -0.013 0.000 0.246 69 V C 2.828 178.862 176.094 -0.099 0.000 1.046 69 V CA 0.627 62.890 62.300 -0.063 0.000 1.053 69 V CB -0.464 31.333 31.823 -0.044 0.000 0.679 69 V HN 0.162 nan 8.190 nan 0.000 0.458 70 L N -0.606 120.495 121.223 -0.202 0.000 2.012 70 L HA -0.207 4.126 4.340 -0.013 0.000 0.210 70 L C 2.480 179.165 176.870 -0.309 0.000 1.073 70 L CA 1.666 56.272 54.840 -0.390 0.000 0.748 70 L CB -0.479 41.046 42.059 -0.889 0.000 0.891 70 L HN 0.305 nan 8.230 nan 0.000 0.431 71 L N -0.776 120.322 121.223 -0.208 0.000 1.989 71 L HA -0.262 4.070 4.340 -0.013 0.000 0.211 71 L C 2.646 179.529 176.870 0.022 0.000 1.071 71 L CA 1.906 56.746 54.840 -0.000 0.000 0.749 71 L CB -0.838 41.240 42.059 0.032 0.000 0.890 71 L HN 0.321 nan 8.230 nan 0.000 0.431 72 T N 0.167 114.716 114.554 -0.009 0.000 2.699 72 T HA -0.249 4.094 4.350 -0.013 0.000 0.268 72 T C 1.753 176.459 174.700 0.009 0.000 1.036 72 T CA 1.661 63.762 62.100 0.002 0.000 1.147 72 T CB -0.320 68.542 68.868 -0.009 0.000 0.862 72 T HN 0.132 nan 8.240 nan 0.000 0.446 73 L N 0.918 122.142 121.223 0.001 0.000 2.027 73 L HA 0.028 4.360 4.340 -0.013 0.000 0.206 73 L C 2.671 179.572 176.870 0.052 0.000 1.074 73 L CA 1.918 56.768 54.840 0.017 0.000 0.745 73 L CB -1.048 41.023 42.059 0.021 0.000 0.898 73 L HN 0.207 nan 8.230 nan 0.000 0.433 74 S N -0.717 115.042 115.700 0.098 0.000 2.359 74 S HA -0.258 4.205 4.470 -0.013 0.000 0.224 74 S C 2.080 176.745 174.600 0.108 0.000 1.035 74 S CA 1.811 60.115 58.200 0.173 0.000 1.018 74 S CB -0.237 63.181 63.200 0.363 0.000 0.876 74 S HN 0.535 nan 8.310 nan 0.000 0.448 75 K N 0.255 120.706 120.400 0.085 0.000 2.057 75 K HA -0.071 4.241 4.320 -0.013 0.000 0.207 75 K C 2.468 179.089 176.600 0.035 0.000 1.049 75 K CA 1.417 57.736 56.287 0.055 0.000 0.931 75 K CB -0.210 32.318 32.500 0.046 0.000 0.714 75 K HN 0.173 nan 8.250 nan 0.000 0.440 76 R N 1.313 121.830 120.500 0.028 0.000 2.075 76 R HA -0.076 4.256 4.340 -0.013 0.000 0.232 76 R C 1.901 178.206 176.300 0.008 0.000 1.126 76 R CA 1.243 57.350 56.100 0.012 0.000 0.963 76 R CB -0.719 29.583 30.300 0.003 0.000 0.858 76 R HN -0.034 nan 8.270 nan 0.000 0.435 77 V N 1.627 121.549 119.914 0.015 0.000 2.255 77 V HA -0.295 3.818 4.120 -0.013 0.000 0.247 77 V C 1.939 178.042 176.094 0.016 0.000 1.051 77 V CA 2.250 64.556 62.300 0.010 0.000 1.018 77 V CB -0.693 31.146 31.823 0.026 0.000 0.641 77 V HN 0.405 nan 8.190 nan 0.000 0.445 78 N N -0.210 118.507 118.700 0.028 0.000 2.104 78 N HA -0.204 4.529 4.740 -0.013 0.000 0.190 78 N C 1.936 177.453 175.510 0.013 0.000 1.024 78 N CA 1.629 54.693 53.050 0.023 0.000 0.853 78 N CB -0.289 38.215 38.487 0.028 0.000 1.008 78 N HN 0.618 nan 8.380 nan 0.000 0.424 79 E N 0.458 120.665 120.200 0.012 0.000 2.072 79 E HA -0.090 4.252 4.350 -0.013 0.000 0.191 79 E C 2.034 178.635 176.600 0.001 0.000 0.985 79 E CA 0.570 56.974 56.400 0.006 0.000 0.801 79 E CB 0.052 29.756 29.700 0.006 0.000 0.750 79 E HN 0.268 nan 8.360 nan 0.000 0.452 80 L N 0.415 121.637 121.223 -0.001 0.000 2.044 80 L HA -0.159 4.174 4.340 -0.013 0.000 0.205 80 L C 2.451 179.317 176.870 -0.006 0.000 1.075 80 L CA 0.753 55.589 54.840 -0.007 0.000 0.747 80 L CB -0.240 41.811 42.059 -0.013 0.000 0.903 80 L HN 0.195 nan 8.230 nan 0.000 0.435 81 L N -0.356 120.865 121.223 -0.003 0.000 2.353 81 L HA -0.129 4.203 4.340 -0.013 0.000 0.220 81 L C 2.388 179.257 176.870 -0.001 0.000 1.133 81 L CA 0.590 55.428 54.840 -0.002 0.000 0.798 81 L CB -0.645 41.416 42.059 0.003 0.000 0.922 81 L HN 0.230 nan 8.230 nan 0.000 0.445 82 A N -0.305 122.514 122.820 -0.001 0.000 2.238 82 A HA 0.060 4.373 4.320 -0.013 0.000 0.208 82 A C 0.998 178.580 177.584 -0.003 0.000 1.177 82 A CA 0.007 52.044 52.037 -0.001 0.000 0.804 82 A CB -0.195 18.805 19.000 0.000 0.000 0.823 82 A HN 0.223 nan 8.150 nan 0.000 0.482 83 R N -0.236 120.261 120.500 -0.004 0.000 2.457 83 R HA 0.359 4.692 4.340 -0.013 0.000 0.284 83 R C 0.658 176.954 176.300 -0.006 0.000 1.024 83 R CA 0.052 56.148 56.100 -0.005 0.000 1.025 83 R CB 0.768 31.064 30.300 -0.006 0.000 1.063 83 R HN 0.215 nan 8.270 nan 0.000 0.493 84 S N 1.275 116.971 115.700 -0.006 0.000 2.400 84 S HA -0.158 4.305 4.470 -0.013 0.000 0.232 84 S C 1.051 175.647 174.600 -0.008 0.000 1.025 84 S CA 1.861 60.057 58.200 -0.007 0.000 0.993 84 S CB -0.150 63.046 63.200 -0.006 0.000 0.808 84 S HN 0.738 nan 8.310 nan 0.000 0.478 85 D N 0.393 120.788 120.400 -0.008 0.000 2.368 85 D HA 0.101 4.734 4.640 -0.013 0.000 0.218 85 D C -0.155 176.138 176.300 -0.012 0.000 1.112 85 D CA -0.061 53.933 54.000 -0.010 0.000 0.834 85 D CB -0.133 40.662 40.800 -0.009 0.000 0.953 85 D HN 0.123 nan 8.370 nan 0.000 0.505 86 V N 1.311 121.218 119.914 -0.012 0.000 2.384 86 V HA 0.195 4.308 4.120 -0.013 0.000 0.287 86 V C 0.287 176.373 176.094 -0.014 0.000 1.020 86 V CA -0.604 61.688 62.300 -0.014 0.000 0.850 86 V CB 1.955 33.769 31.823 -0.014 0.000 0.987 86 V HN -0.066 nan 8.190 nan 0.000 0.436 87 D N 3.181 123.571 120.400 -0.017 0.000 2.355 87 D HA 0.292 4.925 4.640 -0.013 0.000 0.206 87 D C 0.786 177.076 176.300 -0.016 0.000 1.010 87 D CA 1.088 55.078 54.000 -0.016 0.000 0.875 87 D CB 1.472 42.261 40.800 -0.018 0.000 0.966 87 D HN 0.743 nan 8.370 nan 0.000 0.512 88 G N -0.499 108.289 108.800 -0.021 0.000 2.489 88 G HA2 0.415 4.368 3.960 -0.013 0.000 0.291 88 G HA3 0.415 4.368 3.960 -0.013 0.000 0.291 88 G C -1.895 172.985 174.900 -0.033 0.000 1.487 88 G CA -0.493 44.593 45.100 -0.023 0.000 0.795 88 G HN -0.079 nan 8.290 nan 0.000 0.513 89 V N 0.282 120.172 119.914 -0.041 0.000 2.531 89 V HA 0.622 4.735 4.120 -0.013 0.000 0.301 89 V C -0.314 175.724 176.094 -0.093 0.000 1.034 89 V CA -0.702 61.559 62.300 -0.065 0.000 0.865 89 V CB 1.768 33.551 31.823 -0.066 0.000 0.995 89 V HN 0.703 nan 8.190 nan 0.000 0.424 90 V N 6.394 126.244 119.914 -0.106 0.000 2.398 90 V HA 0.509 4.622 4.120 -0.013 0.000 0.286 90 V C -0.178 175.797 176.094 -0.198 0.000 1.026 90 V CA -0.393 61.829 62.300 -0.131 0.000 0.868 90 V CB 1.707 33.478 31.823 -0.086 0.000 0.982 90 V HN 0.673 nan 8.190 nan 0.000 0.443 91 I N 4.812 125.178 120.570 -0.340 0.000 2.328 91 I HA 0.290 4.452 4.170 -0.013 0.000 0.287 91 I C 0.687 176.650 176.117 -0.258 0.000 1.012 91 I CA -0.259 60.770 61.300 -0.451 0.000 1.195 91 I CB 1.774 39.140 38.000 -1.057 0.000 1.350 91 I HN 0.704 nan 8.210 nan 0.000 0.464 92 T N 2.050 116.541 114.554 -0.104 0.000 2.869 92 T HA 0.442 4.785 4.350 -0.013 0.000 0.295 92 T C -0.540 174.219 174.700 0.100 0.000 0.987 92 T CA -0.267 61.834 62.100 0.003 0.000 1.109 92 T CB 1.028 69.894 68.868 -0.003 0.000 0.932 92 T HN 0.699 nan 8.240 nan 0.000 0.518 93 H N 0.222 119.313 119.070 0.035 0.000 3.068 93 H HA 0.517 5.066 4.556 -0.012 0.000 0.342 93 H C 0.230 175.612 175.328 0.091 0.000 1.284 93 H CA -0.329 55.776 56.048 0.095 0.000 1.181 93 H CB 1.183 31.092 29.762 0.245 0.000 1.898 93 H HN 1.067 nan 8.280 nan 0.000 0.540 94 G N 0.009 108.754 108.800 -0.092 0.000 2.634 94 G HA2 0.258 4.210 3.960 -0.013 0.000 0.255 94 G HA3 0.258 4.210 3.960 -0.013 0.000 0.255 94 G C 0.981 176.033 174.900 0.254 0.000 1.205 94 G CA 0.156 45.280 45.100 0.039 0.000 0.884 94 G HN 0.780 nan 8.290 nan 0.000 0.549 95 T N -2.615 112.076 114.554 0.228 0.000 3.035 95 T HA -0.002 4.341 4.350 -0.013 0.000 0.259 95 T C 1.328 176.210 174.700 0.303 0.000 1.078 95 T CA 1.131 63.446 62.100 0.358 0.000 1.132 95 T CB 0.060 69.153 68.868 0.374 0.000 0.900 95 T HN 0.291 nan 8.240 nan 0.000 0.480 96 D N 1.586 122.089 120.400 0.171 0.000 2.310 96 D HA 0.012 4.645 4.640 -0.013 0.000 0.212 96 D C 1.057 177.434 176.300 0.127 0.000 0.965 96 D CA 0.981 55.047 54.000 0.110 0.000 0.879 96 D CB -0.081 40.752 40.800 0.055 0.000 0.921 96 D HN 0.417 nan 8.370 nan 0.000 0.510 97 T N -0.209 114.462 114.554 0.196 0.000 3.399 97 T HA 0.206 4.549 4.350 -0.013 0.000 0.305 97 T C 1.476 176.326 174.700 0.250 0.000 0.983 97 T CA -0.317 61.906 62.100 0.206 0.000 0.967 97 T CB 0.498 69.474 68.868 0.180 0.000 1.186 97 T HN 0.039 nan 8.240 nan 0.000 0.504 98 L N 0.824 122.208 121.223 0.269 0.000 2.549 98 L HA -0.059 4.273 4.340 -0.013 0.000 0.229 98 L C 1.580 178.478 176.870 0.047 0.000 1.158 98 L CA 0.940 55.824 54.840 0.074 0.000 0.842 98 L CB -0.123 41.986 42.059 0.082 0.000 0.952 98 L HN 0.212 nan 8.230 nan 0.000 0.452 99 D N -0.016 120.463 120.400 0.131 0.000 2.117 99 D HA -0.169 4.463 4.640 -0.013 0.000 0.198 99 D C 1.974 178.285 176.300 0.019 0.000 0.982 99 D CA 1.187 55.236 54.000 0.081 0.000 0.828 99 D CB 0.245 41.090 40.800 0.075 0.000 0.967 99 D HN 0.344 nan 8.370 nan 0.000 0.464 100 E N -0.165 120.048 120.200 0.023 0.000 2.057 100 E HA 0.083 4.425 4.350 -0.013 0.000 0.191 100 E C 2.197 178.790 176.600 -0.012 0.000 0.959 100 E CA 0.455 56.886 56.400 0.051 0.000 0.828 100 E CB -0.084 29.659 29.700 0.072 0.000 0.800 100 E HN -0.096 nan 8.360 nan 0.000 0.460 101 S N 1.325 116.945 115.700 -0.134 0.000 2.378 101 S HA -0.162 4.301 4.470 -0.013 0.000 0.229 101 S C -0.940 173.380 174.600 -0.467 0.000 1.052 101 S CA 2.054 60.101 58.200 -0.255 0.000 1.084 101 S CB -1.188 61.777 63.200 -0.392 0.000 0.950 101 S HN 0.158 nan 8.310 nan 0.000 0.440 102 P HA -0.070 nan 4.420 nan 0.000 0.217 102 P C 1.192 178.353 177.300 -0.231 0.000 1.151 102 P CA 0.820 63.348 63.100 -0.954 0.000 0.828 102 P CB -0.072 31.078 31.700 -0.916 0.000 0.788 103 Y N -0.415 119.742 120.300 -0.238 0.000 2.165 103 Y HA -0.208 4.335 4.550 -0.011 0.000 0.286 103 Y C 2.179 178.027 175.900 -0.087 0.000 1.155 103 Y CA 1.075 59.092 58.100 -0.139 0.000 1.164 103 Y CB -1.281 37.107 38.460 -0.120 0.000 0.978 103 Y HN -0.161 nan 8.280 nan 0.000 0.513 104 F N 0.094 119.921 119.950 -0.205 0.000 2.043 104 F HA -0.331 4.191 4.527 -0.008 0.000 0.297 104 F C 2.216 177.895 175.800 -0.200 0.000 1.121 104 F CA 2.093 59.949 58.000 -0.240 0.000 1.199 104 F CB -0.616 38.315 39.000 -0.115 0.000 0.968 104 F HN 0.007 nan 8.300 nan 0.000 0.478 105 L N 0.154 121.504 121.223 0.211 0.000 2.127 105 L HA -0.278 4.054 4.340 -0.013 0.000 0.211 105 L C 2.111 178.981 176.870 -0.000 0.000 1.089 105 L CA 1.783 56.723 54.840 0.166 0.000 0.757 105 L CB -1.130 41.118 42.059 0.315 0.000 0.899 105 L HN 0.296 nan 8.230 nan 0.000 0.434 106 N N 0.337 118.997 118.700 -0.067 0.000 2.192 106 N HA -0.192 4.541 4.740 -0.013 0.000 0.188 106 N C 1.705 177.149 175.510 -0.110 0.000 1.013 106 N CA 1.267 54.271 53.050 -0.076 0.000 0.863 106 N CB 0.013 38.462 38.487 -0.063 0.000 0.990 106 N HN 0.297 nan 8.380 nan 0.000 0.430 107 L N -2.334 118.714 121.223 -0.293 0.000 2.408 107 L HA 0.117 4.449 4.340 -0.013 0.000 0.215 107 L C 2.025 178.787 176.870 -0.179 0.000 1.081 107 L CA 0.859 55.539 54.840 -0.267 0.000 0.840 107 L CB -0.191 41.481 42.059 -0.645 0.000 1.002 107 L HN 0.183 nan 8.230 nan 0.000 0.468 108 T N -1.033 113.376 114.554 -0.242 0.000 3.040 108 T HA 0.140 4.482 4.350 -0.013 0.000 0.252 108 T C 0.845 175.521 174.700 -0.040 0.000 1.064 108 T CA 0.009 62.006 62.100 -0.173 0.000 1.110 108 T CB 0.188 68.886 68.868 -0.283 0.000 0.921 108 T HN -0.102 nan 8.240 nan 0.000 0.480 109 V N 2.787 122.698 119.914 -0.006 0.000 2.924 109 V HA 0.309 4.421 4.120 -0.013 0.000 0.305 109 V C 0.588 176.697 176.094 0.023 0.000 1.073 109 V CA 0.243 62.560 62.300 0.028 0.000 1.098 109 V CB 1.245 33.099 31.823 0.051 0.000 1.000 109 V HN 0.648 nan 8.190 nan 0.000 0.484 110 K N 0.674 121.087 120.400 0.022 0.000 2.684 110 K HA 0.370 4.682 4.320 -0.013 0.000 0.189 110 K C -0.082 176.527 176.600 0.013 0.000 1.154 110 K CA -0.135 56.161 56.287 0.014 0.000 1.109 110 K CB 0.824 33.324 32.500 0.001 0.000 0.826 110 K HN 0.421 nan 8.250 nan 0.000 0.501 111 S N -0.024 115.689 115.700 0.021 0.000 2.664 111 S HA 0.254 4.716 4.470 -0.013 0.000 0.304 111 S C -0.161 174.455 174.600 0.028 0.000 1.099 111 S CA -0.546 57.664 58.200 0.017 0.000 1.003 111 S CB 1.325 64.532 63.200 0.012 0.000 1.092 111 S HN 0.199 nan 8.310 nan 0.000 0.525 112 D N 1.293 121.705 120.400 0.020 0.000 2.349 112 D HA 0.148 4.781 4.640 -0.013 0.000 0.215 112 D C -0.045 176.264 176.300 0.014 0.000 1.016 112 D CA 0.490 54.506 54.000 0.026 0.000 0.870 112 D CB 0.165 40.973 40.800 0.015 0.000 0.917 112 D HN 0.449 nan 8.370 nan 0.000 0.524 113 K N 1.764 122.169 120.400 0.009 0.000 2.448 113 K HA 0.130 4.442 4.320 -0.013 0.000 0.278 113 K C -2.432 174.171 176.600 0.006 0.000 1.009 113 K CA -1.306 54.982 56.287 0.002 0.000 0.995 113 K CB 0.331 32.831 32.500 -0.001 0.000 0.917 113 K HN -0.059 nan 8.250 nan 0.000 0.481 114 P HA -0.005 nan 4.420 nan 0.000 0.267 114 P C -0.891 176.415 177.300 0.009 0.000 1.205 114 P CA -0.142 62.963 63.100 0.009 0.000 0.765 114 P CB 0.568 32.276 31.700 0.013 0.000 0.828 115 V N 5.314 125.243 119.914 0.026 0.000 2.334 115 V HA 0.230 4.342 4.120 -0.013 0.000 0.281 115 V C 0.023 176.155 176.094 0.064 0.000 1.016 115 V CA -0.523 61.792 62.300 0.026 0.000 0.832 115 V CB 1.787 33.648 31.823 0.063 0.000 0.999 115 V HN 0.214 nan 8.190 nan 0.000 0.439 116 V N 5.760 125.679 119.914 0.010 0.000 2.326 116 V HA 0.453 4.565 4.120 -0.013 0.000 0.281 116 V C -0.284 175.810 176.094 0.001 0.000 1.015 116 V CA -0.560 61.767 62.300 0.046 0.000 0.823 116 V CB 1.086 32.918 31.823 0.014 0.000 1.009 116 V HN 0.605 nan 8.190 nan 0.000 0.436 117 F N 3.660 123.576 119.950 -0.056 0.000 2.471 117 F HA 0.555 5.073 4.527 -0.014 0.000 0.353 117 F C 0.382 176.133 175.800 -0.081 0.000 1.113 117 F CA 0.236 58.189 58.000 -0.079 0.000 1.262 117 F CB 1.460 40.375 39.000 -0.141 0.000 1.146 117 F HN 0.314 nan 8.300 nan 0.000 0.578 118 V N 2.132 122.096 119.914 0.084 0.000 3.049 118 V HA 0.934 5.046 4.120 -0.013 0.000 0.309 118 V C -1.285 174.844 176.094 0.060 0.000 1.148 118 V CA -0.368 61.953 62.300 0.035 0.000 0.990 118 V CB 1.823 33.652 31.823 0.010 0.000 1.039 118 V HN 1.048 nan 8.190 nan 0.000 0.430 119 A N 3.820 126.659 122.820 0.033 0.000 2.568 119 A HA 1.076 5.388 4.320 -0.013 0.000 0.291 119 A C -0.956 176.670 177.584 0.069 0.000 1.159 119 A CA -0.238 51.841 52.037 0.070 0.000 0.679 119 A CB 1.668 20.725 19.000 0.095 0.000 1.285 119 A HN 2.340 nan 8.150 nan 0.000 0.428 120 A N -0.198 122.677 122.820 0.090 0.000 2.455 120 A HA 0.610 4.923 4.320 -0.013 0.000 0.300 120 A C 0.157 177.803 177.584 0.102 0.000 1.040 120 A CA -0.472 51.616 52.037 0.086 0.000 0.697 120 A CB 0.974 20.009 19.000 0.059 0.000 1.265 120 A HN 0.722 nan 8.150 nan 0.000 0.407 121 M N 0.526 120.189 119.600 0.106 0.000 2.388 121 M HA 0.103 4.575 4.480 -0.013 0.000 0.265 121 M C 0.794 177.130 176.300 0.059 0.000 1.088 121 M CA 1.201 56.558 55.300 0.095 0.000 1.134 121 M CB -0.651 32.005 32.600 0.094 0.000 1.384 121 M HN 0.699 nan 8.290 nan 0.000 0.447 122 R N 0.787 121.317 120.500 0.049 0.000 2.532 122 R HA 0.362 4.695 4.340 -0.013 0.000 0.295 122 R C -2.280 174.038 176.300 0.030 0.000 0.968 122 R CA -1.663 54.458 56.100 0.033 0.000 0.916 122 R CB 1.001 31.317 30.300 0.027 0.000 1.124 122 R HN -0.022 nan 8.270 nan 0.000 0.463 123 P HA 0.012 nan 4.420 nan 0.000 0.274 123 P C -0.083 177.227 177.300 0.016 0.000 1.237 123 P CA -0.005 63.106 63.100 0.018 0.000 0.793 123 P CB 0.987 32.695 31.700 0.013 0.000 0.977 124 A N 2.504 125.333 122.820 0.014 0.000 2.093 124 A HA -0.187 4.125 4.320 -0.013 0.000 0.222 124 A C 1.767 179.356 177.584 0.009 0.000 1.162 124 A CA 2.497 54.541 52.037 0.012 0.000 0.655 124 A CB -1.823 17.183 19.000 0.010 0.000 0.805 124 A HN 0.689 nan 8.150 nan 0.000 0.461 125 T N -2.140 112.419 114.554 0.007 0.000 3.067 125 T HA 0.493 4.835 4.350 -0.013 0.000 0.257 125 T C 0.943 175.646 174.700 0.005 0.000 1.105 125 T CA 0.322 62.425 62.100 0.005 0.000 1.104 125 T CB -0.407 68.463 68.868 0.004 0.000 0.925 125 T HN 0.659 nan 8.240 nan 0.000 0.498 126 A N 2.617 125.441 122.820 0.007 0.000 2.498 126 A HA 0.486 4.798 4.320 -0.013 0.000 0.239 126 A C 0.666 178.253 177.584 0.005 0.000 1.068 126 A CA -0.738 51.303 52.037 0.006 0.000 0.766 126 A CB -0.509 18.497 19.000 0.010 0.000 1.003 126 A HN 0.628 nan 8.150 nan 0.000 0.497 127 I N 0.863 121.435 120.570 0.003 0.000 2.906 127 I HA -0.002 4.160 4.170 -0.013 0.000 0.301 127 I C 0.628 176.747 176.117 0.003 0.000 1.221 127 I CA 0.829 62.131 61.300 0.002 0.000 1.435 127 I CB -0.765 37.235 38.000 0.001 0.000 1.345 127 I HN 0.735 nan 8.210 nan 0.000 0.558 128 S N 2.636 118.337 115.700 0.001 0.000 3.682 128 S HA -0.164 4.298 4.470 -0.013 0.000 0.354 128 S C 0.562 175.166 174.600 0.006 0.000 1.034 128 S CA 0.450 58.650 58.200 0.001 0.000 1.084 128 S CB -1.532 61.669 63.200 0.001 0.000 0.903 128 S HN 1.143 nan 8.310 nan 0.000 0.470 129 A N 1.435 124.259 122.820 0.007 0.000 2.540 129 A HA 0.318 4.630 4.320 -0.013 0.000 0.239 129 A C 1.312 178.905 177.584 0.015 0.000 1.061 129 A CA 0.437 52.482 52.037 0.013 0.000 0.758 129 A CB 0.242 19.250 19.000 0.012 0.000 0.991 129 A HN 0.578 nan 8.150 nan 0.000 0.502 130 D N 2.741 123.156 120.400 0.024 0.000 2.333 130 D HA -0.010 4.623 4.640 -0.013 0.000 0.208 130 D C 1.534 177.854 176.300 0.033 0.000 0.984 130 D CA 0.927 54.944 54.000 0.028 0.000 0.873 130 D CB -0.824 39.999 40.800 0.039 0.000 0.935 130 D HN 0.565 nan 8.370 nan 0.000 0.521 131 G N 2.415 111.235 108.800 0.033 0.000 2.631 131 G HA2 -0.266 3.687 3.960 -0.013 0.000 0.219 131 G HA3 -0.266 3.687 3.960 -0.013 0.000 0.219 131 G C -0.604 174.319 174.900 0.039 0.000 1.214 131 G CA 1.301 46.422 45.100 0.036 0.000 0.785 131 G HN 0.312 nan 8.290 nan 0.000 0.596 132 P HA -0.201 nan 4.420 nan 0.000 0.216 132 P C 2.057 179.393 177.300 0.060 0.000 1.167 132 P CA 1.845 64.969 63.100 0.039 0.000 0.914 132 P CB -0.180 31.530 31.700 0.016 0.000 0.793 133 M N -0.667 118.953 119.600 0.033 0.000 2.080 133 M HA -0.152 4.320 4.480 -0.013 0.000 0.260 133 M C 1.529 177.885 176.300 0.093 0.000 1.068 133 M CA 1.830 57.155 55.300 0.042 0.000 1.109 133 M CB -1.380 31.219 32.600 -0.001 0.000 1.342 133 M HN -0.190 nan 8.290 nan 0.000 0.405 134 N N 0.278 119.016 118.700 0.063 0.000 2.069 134 N HA -0.169 4.563 4.740 -0.013 0.000 0.191 134 N C 1.673 177.222 175.510 0.065 0.000 1.031 134 N CA 1.610 54.693 53.050 0.056 0.000 0.852 134 N CB -0.872 37.639 38.487 0.039 0.000 1.018 134 N HN 0.362 nan 8.380 nan 0.000 0.423 135 L N 0.268 121.532 121.223 0.068 0.000 2.042 135 L HA -0.154 4.178 4.340 -0.013 0.000 0.210 135 L C 2.133 179.047 176.870 0.072 0.000 1.076 135 L CA 1.475 56.348 54.840 0.055 0.000 0.749 135 L CB -0.974 41.115 42.059 0.050 0.000 0.893 135 L HN 0.174 nan 8.230 nan 0.000 0.432 136 Y N 0.083 120.378 120.300 -0.009 0.000 2.097 136 Y HA -0.177 4.366 4.550 -0.012 0.000 0.282 136 Y C 2.340 178.232 175.900 -0.012 0.000 1.152 136 Y CA 2.138 60.233 58.100 -0.010 0.000 1.136 136 Y CB -0.880 37.575 38.460 -0.009 0.000 0.975 136 Y HN 0.212 nan 8.280 nan 0.000 0.498 137 G N -0.301 108.599 108.800 0.166 0.000 2.446 137 G HA2 -0.320 3.633 3.960 -0.013 0.000 0.217 137 G HA3 -0.320 3.633 3.960 -0.013 0.000 0.217 137 G C 1.823 176.701 174.900 -0.036 0.000 1.168 137 G CA 1.226 46.362 45.100 0.061 0.000 0.771 137 G HN 0.640 nan 8.290 nan 0.000 0.551 138 A N -0.044 122.764 122.820 -0.020 0.000 1.908 138 A HA 0.035 4.348 4.320 -0.013 0.000 0.218 138 A C 2.622 180.170 177.584 -0.061 0.000 1.181 138 A CA 1.996 54.016 52.037 -0.029 0.000 0.627 138 A CB -0.675 18.314 19.000 -0.018 0.000 0.818 138 A HN 0.289 nan 8.150 nan 0.000 0.445 139 V N 0.142 119.995 119.914 -0.102 0.000 2.358 139 V HA -0.228 3.884 4.120 -0.013 0.000 0.246 139 V C 2.532 178.532 176.094 -0.156 0.000 1.047 139 V CA 2.246 64.470 62.300 -0.127 0.000 1.035 139 V CB -0.583 31.152 31.823 -0.147 0.000 0.658 139 V HN 0.670 nan 8.190 nan 0.000 0.452 140 K N 0.054 120.312 120.400 -0.236 0.000 2.009 140 K HA -0.180 4.132 4.320 -0.013 0.000 0.210 140 K C 2.145 178.686 176.600 -0.097 0.000 1.049 140 K CA 1.853 58.011 56.287 -0.216 0.000 0.929 140 K CB -0.292 32.044 32.500 -0.273 0.000 0.714 140 K HN 0.297 nan 8.250 nan 0.000 0.440 141 V N 1.445 121.322 119.914 -0.062 0.000 2.252 141 V HA -0.310 3.803 4.120 -0.013 0.000 0.249 141 V C 2.502 178.609 176.094 0.021 0.000 1.056 141 V CA 2.210 64.515 62.300 0.009 0.000 1.022 141 V CB -0.812 31.025 31.823 0.024 0.000 0.641 141 V HN 0.552 nan 8.190 nan 0.000 0.445 142 A N -0.332 122.481 122.820 -0.012 0.000 1.933 142 A HA -0.080 4.233 4.320 -0.013 0.000 0.218 142 A C 2.234 179.806 177.584 -0.019 0.000 1.175 142 A CA 1.934 53.964 52.037 -0.012 0.000 0.628 142 A CB -0.673 18.309 19.000 -0.031 0.000 0.814 142 A HN 0.646 nan 8.150 nan 0.000 0.444 143 A N -0.979 121.818 122.820 -0.039 0.000 2.235 143 A HA 0.089 4.402 4.320 -0.013 0.000 0.208 143 A C 0.719 178.289 177.584 -0.023 0.000 1.172 143 A CA 0.422 52.435 52.037 -0.039 0.000 0.786 143 A CB -0.234 18.729 19.000 -0.061 0.000 0.804 143 A HN 0.406 nan 8.150 nan 0.000 0.479 144 D N 0.160 120.557 120.400 -0.005 0.000 2.295 144 D HA 0.201 4.834 4.640 -0.013 0.000 0.248 144 D C 0.674 176.981 176.300 0.010 0.000 1.154 144 D CA -0.122 53.886 54.000 0.013 0.000 0.857 144 D CB 0.924 41.756 40.800 0.053 0.000 1.117 144 D HN 0.198 nan 8.370 nan 0.000 0.468 145 K N 2.548 122.947 120.400 -0.002 0.000 2.103 145 K HA -0.206 4.106 4.320 -0.013 0.000 0.207 145 K C 1.402 177.989 176.600 -0.022 0.000 1.048 145 K CA 0.869 57.150 56.287 -0.012 0.000 0.930 145 K CB 0.069 32.562 32.500 -0.012 0.000 0.716 145 K HN 0.263 nan 8.250 nan 0.000 0.444 146 N N 0.581 119.274 118.700 -0.013 0.000 2.520 146 N HA -0.061 4.672 4.740 -0.013 0.000 0.185 146 N C 1.159 176.574 175.510 -0.157 0.000 1.068 146 N CA 0.793 53.815 53.050 -0.048 0.000 0.911 146 N CB 0.044 38.542 38.487 0.018 0.000 0.961 146 N HN -0.022 nan 8.380 nan 0.000 0.446 147 S N -0.113 115.543 115.700 -0.074 0.000 2.461 147 S HA 0.096 4.559 4.470 -0.013 0.000 0.228 147 S C 0.523 175.047 174.600 -0.126 0.000 1.005 147 S CA 0.067 58.199 58.200 -0.113 0.000 0.942 147 S CB 0.062 63.303 63.200 0.070 0.000 0.776 147 S HN 0.340 nan 8.310 nan 0.000 0.514 148 R N 0.663 121.115 120.500 -0.081 0.000 2.619 148 R HA 0.187 4.519 4.340 -0.013 0.000 0.268 148 R C 1.289 177.555 176.300 -0.056 0.000 0.990 148 R CA 0.856 56.926 56.100 -0.051 0.000 1.092 148 R CB -0.174 30.105 30.300 -0.034 0.000 0.935 148 R HN 0.355 nan 8.270 nan 0.000 0.415 149 G N 2.132 110.927 108.800 -0.008 0.000 2.198 149 G HA2 -0.338 3.614 3.960 -0.013 0.000 0.260 149 G HA3 -0.338 3.614 3.960 -0.013 0.000 0.260 149 G C 0.522 175.461 174.900 0.066 0.000 1.025 149 G CA 0.492 45.628 45.100 0.060 0.000 0.769 149 G HN 0.684 nan 8.290 nan 0.000 0.507 150 R N -0.241 120.214 120.500 -0.075 0.000 2.432 150 R HA 0.466 4.798 4.340 -0.013 0.000 0.260 150 R C 1.404 177.451 176.300 -0.422 0.000 0.935 150 R CA 0.474 56.465 56.100 -0.182 0.000 1.080 150 R CB 0.542 30.733 30.300 -0.182 0.000 1.155 150 R HN 1.490 nan 8.270 nan 0.000 0.531 151 G N 0.662 109.145 108.800 -0.527 0.000 2.756 151 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.678 151 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.678 151 G C -0.350 174.453 174.900 -0.162 0.000 1.349 151 G CA -0.857 43.928 45.100 -0.526 0.000 0.847 151 G HN -0.004 nan 8.290 nan 0.000 0.548 152 V N 0.804 120.676 119.914 -0.070 0.000 2.740 152 V HA 0.446 4.559 4.120 -0.013 0.000 0.303 152 V C 1.166 177.278 176.094 0.030 0.000 1.054 152 V CA 0.438 62.756 62.300 0.030 0.000 1.106 152 V CB 0.797 32.671 31.823 0.085 0.000 0.957 152 V HN 0.686 nan 8.190 nan 0.000 0.486 153 L N 4.222 125.498 121.223 0.088 0.000 2.323 153 L HA 0.750 5.082 4.340 -0.013 0.000 0.265 153 L C -0.831 176.099 176.870 0.100 0.000 1.012 153 L CA -0.918 53.973 54.840 0.085 0.000 0.820 153 L CB 2.129 44.250 42.059 0.102 0.000 1.334 153 L HN 0.284 nan 8.230 nan 0.000 0.427 154 V N 2.162 122.110 119.914 0.057 0.000 2.419 154 V HA 0.342 4.454 4.120 -0.013 0.000 0.287 154 V C -0.400 175.684 176.094 -0.017 0.000 1.017 154 V CA -0.530 61.768 62.300 -0.004 0.000 0.844 154 V CB 1.952 33.712 31.823 -0.104 0.000 1.011 154 V HN 0.424 nan 8.190 nan 0.000 0.429 155 V N 7.046 126.948 119.914 -0.020 0.000 2.370 155 V HA 0.661 4.774 4.120 -0.013 0.000 0.283 155 V C -0.334 175.727 176.094 -0.055 0.000 1.023 155 V CA -0.291 61.991 62.300 -0.030 0.000 0.857 155 V CB 1.478 33.295 31.823 -0.010 0.000 0.985 155 V HN 0.667 nan 8.190 nan 0.000 0.443 156 L N 3.504 124.695 121.223 -0.053 0.000 2.582 156 L HA 0.518 4.851 4.340 -0.013 0.000 0.257 156 L C 0.257 177.122 176.870 -0.009 0.000 0.974 156 L CA -0.552 54.279 54.840 -0.015 0.000 0.851 156 L CB 1.892 43.958 42.059 0.011 0.000 1.424 156 L HN 0.594 nan 8.230 nan 0.000 0.412 157 N N 1.766 120.474 118.700 0.013 0.000 2.721 157 N HA -0.233 4.500 4.740 -0.013 0.000 0.249 157 N C -0.296 175.178 175.510 -0.061 0.000 1.072 157 N CA 1.323 54.372 53.050 -0.002 0.000 0.710 157 N CB -0.728 37.777 38.487 0.031 0.000 0.993 157 N HN 0.793 nan 8.380 nan 0.000 0.547 158 D N -3.052 117.311 120.400 -0.061 0.000 3.070 158 D HA -0.197 4.435 4.640 -0.013 0.000 0.210 158 D C -0.591 175.610 176.300 -0.165 0.000 1.103 158 D CA 1.123 55.077 54.000 -0.078 0.000 0.980 158 D CB -0.678 40.086 40.800 -0.059 0.000 1.100 158 D HN 0.579 nan 8.370 nan 0.000 0.423 159 R N 0.327 120.677 120.500 -0.250 0.000 2.711 159 R HA 0.698 5.030 4.340 -0.013 0.000 0.284 159 R C 0.389 176.566 176.300 -0.205 0.000 0.968 159 R CA -0.759 55.084 56.100 -0.428 0.000 0.924 159 R CB 1.192 30.810 30.300 -1.136 0.000 1.162 159 R HN 0.045 nan 8.270 nan 0.000 0.465 160 I N 1.274 121.777 120.570 -0.111 0.000 2.330 160 I HA 0.309 4.472 4.170 -0.013 0.000 0.286 160 I C 0.752 176.990 176.117 0.203 0.000 1.025 160 I CA -0.480 60.838 61.300 0.030 0.000 1.197 160 I CB 1.653 39.650 38.000 -0.005 0.000 1.358 160 I HN 0.600 nan 8.210 nan 0.000 0.467 161 G N 3.382 112.319 108.800 0.229 0.000 2.412 161 G HA2 0.398 4.350 3.960 -0.013 0.000 0.318 161 G HA3 0.398 4.350 3.960 -0.013 0.000 0.318 161 G C -0.504 174.506 174.900 0.184 0.000 1.146 161 G CA -0.384 44.907 45.100 0.318 0.000 0.882 161 G HN 0.491 nan 8.290 nan 0.000 0.501 162 S N 0.080 115.887 115.700 0.179 0.000 2.565 162 S HA 0.435 4.897 4.470 -0.013 0.000 0.274 162 S C 1.565 176.165 174.600 -0.000 0.000 1.309 162 S CA 0.147 58.382 58.200 0.058 0.000 1.043 162 S CB 1.158 64.361 63.200 0.004 0.000 0.939 162 S HN 1.045 nan 8.310 nan 0.000 0.504 163 A N 4.530 127.322 122.820 -0.046 0.000 2.067 163 A HA -0.010 4.303 4.320 -0.013 0.000 0.219 163 A C 2.043 179.602 177.584 -0.042 0.000 1.158 163 A CA 1.423 53.437 52.037 -0.037 0.000 0.661 163 A CB -0.508 18.477 19.000 -0.026 0.000 0.801 163 A HN 0.845 nan 8.150 nan 0.000 0.452 164 R N -1.015 119.384 120.500 -0.169 0.000 2.115 164 R HA 0.045 4.378 4.340 -0.013 0.000 0.226 164 R C 1.172 177.242 176.300 -0.383 0.000 1.100 164 R CA 1.757 57.626 56.100 -0.385 0.000 0.980 164 R CB -0.561 29.376 30.300 -0.605 0.000 0.875 164 R HN 0.564 nan 8.270 nan 0.000 0.445 165 F N -1.440 118.480 119.950 -0.051 0.000 2.532 165 F HA 0.313 4.834 4.527 -0.011 0.000 0.278 165 F C 1.021 176.800 175.800 -0.034 0.000 0.975 165 F CA -0.887 57.082 58.000 -0.053 0.000 1.292 165 F CB 0.177 39.155 39.000 -0.038 0.000 1.112 165 F HN -0.148 nan 8.300 nan 0.000 0.703 166 I N 1.440 122.136 120.570 0.210 0.000 2.692 166 I HA 0.105 4.267 4.170 -0.013 0.000 0.284 166 I C 0.183 176.427 176.117 0.212 0.000 1.159 166 I CA 0.361 61.785 61.300 0.205 0.000 1.423 166 I CB 0.599 38.749 38.000 0.249 0.000 1.380 166 I HN 0.195 nan 8.210 nan 0.000 0.580 167 S N 5.812 121.658 115.700 0.244 0.000 2.588 167 S HA 0.341 4.804 4.470 -0.013 0.000 0.269 167 S C -0.875 173.712 174.600 -0.021 0.000 1.157 167 S CA -1.141 57.180 58.200 0.203 0.000 0.824 167 S CB 1.207 64.448 63.200 0.070 0.000 1.126 167 S HN 0.645 nan 8.310 nan 0.000 0.464 168 K N 1.301 121.537 120.400 -0.274 0.000 2.363 168 K HA 0.240 4.552 4.320 -0.013 0.000 0.289 168 K C 1.257 177.667 176.600 -0.317 0.000 1.063 168 K CA 0.616 56.478 56.287 -0.708 0.000 0.967 168 K CB 0.124 32.309 32.500 -0.526 0.000 0.987 168 K HN 0.789 nan 8.250 nan 0.000 0.473 169 T N 0.598 114.984 114.554 -0.279 0.000 3.037 169 T HA 0.044 4.386 4.350 -0.013 0.000 0.251 169 T C 0.469 175.100 174.700 -0.115 0.000 1.079 169 T CA -0.165 61.851 62.100 -0.139 0.000 1.067 169 T CB 0.083 68.898 68.868 -0.088 0.000 0.948 169 T HN 0.448 nan 8.240 nan 0.000 0.496 170 N N -0.113 118.500 118.700 -0.145 0.000 2.225 170 N HA 0.537 5.269 4.740 -0.013 0.000 0.298 170 N C 1.080 176.526 175.510 -0.107 0.000 1.076 170 N CA 0.161 53.152 53.050 -0.098 0.000 0.792 170 N CB 2.192 40.636 38.487 -0.072 0.000 1.498 170 N HN 0.085 nan 8.380 nan 0.000 0.474 171 A N 2.208 124.985 122.820 -0.072 0.000 1.917 171 A HA -0.094 4.219 4.320 -0.013 0.000 0.219 171 A C 1.139 178.695 177.584 -0.046 0.000 1.182 171 A CA 2.043 54.045 52.037 -0.059 0.000 0.633 171 A CB -0.115 18.859 19.000 -0.042 0.000 0.819 171 A HN 0.642 nan 8.150 nan 0.000 0.448 172 S N -1.780 113.898 115.700 -0.037 0.000 2.911 172 S HA 0.152 4.614 4.470 -0.013 0.000 0.261 172 S C 0.289 174.885 174.600 -0.006 0.000 1.021 172 S CA 0.155 58.345 58.200 -0.016 0.000 1.222 172 S CB 0.336 63.529 63.200 -0.012 0.000 1.171 172 S HN 0.765 nan 8.310 nan 0.000 0.669 173 T N -0.086 114.460 114.554 -0.013 0.000 2.927 173 T HA 0.610 4.953 4.350 -0.013 0.000 0.281 173 T C 1.209 175.924 174.700 0.024 0.000 0.998 173 T CA -0.827 61.275 62.100 0.003 0.000 1.019 173 T CB 0.772 69.638 68.868 -0.002 0.000 1.061 173 T HN 0.010 nan 8.240 nan 0.000 0.518 174 L N 0.510 121.755 121.223 0.038 0.000 2.217 174 L HA 0.032 4.364 4.340 -0.013 0.000 0.211 174 L C 1.946 178.870 176.870 0.090 0.000 1.107 174 L CA 1.135 56.014 54.840 0.064 0.000 0.783 174 L CB -0.435 41.653 42.059 0.049 0.000 0.919 174 L HN 0.813 nan 8.230 nan 0.000 0.442 175 D N -1.649 118.792 120.400 0.068 0.000 2.325 175 D HA -0.044 4.588 4.640 -0.013 0.000 0.225 175 D C 1.324 177.675 176.300 0.084 0.000 1.096 175 D CA 0.287 54.340 54.000 0.087 0.000 0.844 175 D CB -0.099 40.739 40.800 0.063 0.000 0.925 175 D HN 0.136 nan 8.370 nan 0.000 0.513 176 T N 0.377 114.945 114.554 0.023 0.000 2.714 176 T HA -0.198 4.144 4.350 -0.013 0.000 0.268 176 T C 0.592 175.185 174.700 -0.179 0.000 1.036 176 T CA 0.828 62.847 62.100 -0.135 0.000 1.148 176 T CB -0.517 68.142 68.868 -0.347 0.000 0.856 176 T HN 0.201 nan 8.240 nan 0.000 0.462 177 F N 2.495 122.507 119.950 0.105 0.000 2.439 177 F HA 0.400 4.920 4.527 -0.013 0.000 0.356 177 F C 0.659 176.599 175.800 0.232 0.000 1.161 177 F CA -0.344 57.740 58.000 0.141 0.000 1.151 177 F CB 0.181 39.264 39.000 0.139 0.000 1.222 177 F HN -0.138 nan 8.300 nan 0.000 0.558 178 K N 2.004 122.536 120.400 0.220 0.000 2.477 178 K HA 0.857 5.169 4.320 -0.013 0.000 0.255 178 K C -1.147 175.434 176.600 -0.032 0.000 0.952 178 K CA -1.160 55.175 56.287 0.080 0.000 0.826 178 K CB 2.381 34.904 32.500 0.039 0.000 1.331 178 K HN 0.384 nan 8.250 nan 0.000 0.437 179 A N 2.752 125.452 122.820 -0.199 0.000 2.646 179 A HA 0.344 4.657 4.320 -0.013 0.000 0.312 179 A C -2.064 175.391 177.584 -0.217 0.000 1.245 179 A CA -1.366 50.574 52.037 -0.162 0.000 0.755 179 A CB 0.383 19.305 19.000 -0.129 0.000 1.132 179 A HN 0.473 nan 8.150 nan 0.000 0.458 180 P HA -0.203 nan 4.420 nan 0.000 0.216 180 P C 0.849 178.060 177.300 -0.150 0.000 1.153 180 P CA 1.399 64.422 63.100 -0.128 0.000 0.858 180 P CB 0.415 32.065 31.700 -0.084 0.000 0.789 181 E N -0.193 119.905 120.200 -0.170 0.000 2.216 181 E HA -0.101 4.241 4.350 -0.013 0.000 0.192 181 E C 1.401 177.842 176.600 -0.265 0.000 0.988 181 E CA 0.982 57.271 56.400 -0.185 0.000 0.834 181 E CB -0.080 29.517 29.700 -0.172 0.000 0.772 181 E HN 0.446 nan 8.360 nan 0.000 0.479 182 E N -0.684 119.299 120.200 -0.361 0.000 2.539 182 E HA 0.252 4.595 4.350 -0.013 0.000 0.215 182 E C 0.834 177.246 176.600 -0.315 0.000 0.965 182 E CA 0.396 56.498 56.400 -0.495 0.000 1.019 182 E CB 0.898 29.930 29.700 -1.114 0.000 1.059 182 E HN 0.195 nan 8.360 nan 0.000 0.496 183 G N 0.697 109.314 108.800 -0.305 0.000 2.578 183 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.284 183 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.284 183 G C -0.526 174.105 174.900 -0.449 0.000 1.283 183 G CA 0.099 44.989 45.100 -0.349 0.000 0.944 183 G HN 0.212 nan 8.290 nan 0.000 0.558 184 Y N -0.875 119.460 120.300 0.058 0.000 2.496 184 Y HA 0.608 5.151 4.550 -0.013 0.000 0.331 184 Y C 1.704 177.674 175.900 0.117 0.000 1.140 184 Y CA -0.889 57.265 58.100 0.090 0.000 1.166 184 Y CB 1.398 39.896 38.460 0.063 0.000 1.249 184 Y HN 0.356 nan 8.280 nan 0.000 0.479 185 L N 0.648 122.066 121.223 0.325 0.000 2.044 185 L HA 0.113 4.445 4.340 -0.013 0.000 0.205 185 L C 1.085 178.127 176.870 0.286 0.000 1.075 185 L CA 1.292 56.313 54.840 0.302 0.000 0.747 185 L CB -0.337 41.915 42.059 0.321 0.000 0.903 185 L HN 0.853 nan 8.230 nan 0.000 0.435 186 G N -1.768 107.125 108.800 0.154 0.000 2.782 186 G HA2 0.555 4.508 3.960 -0.013 0.000 0.304 186 G HA3 0.555 4.508 3.960 -0.013 0.000 0.304 186 G C -1.857 172.997 174.900 -0.076 0.000 1.315 186 G CA -0.271 44.786 45.100 -0.072 0.000 0.791 186 G HN -0.230 nan 8.290 nan 0.000 0.519 187 V N -0.399 119.440 119.914 -0.126 0.000 3.077 187 V HA 0.471 4.583 4.120 -0.013 0.000 0.299 187 V C -1.382 174.710 176.094 -0.004 0.000 1.276 187 V CA -0.531 61.723 62.300 -0.076 0.000 0.993 187 V CB 2.216 34.015 31.823 -0.040 0.000 1.076 187 V HN 0.663 nan 8.190 nan 0.000 0.434 188 I N 5.690 126.256 120.570 -0.008 0.000 2.390 188 I HA 0.550 4.712 4.170 -0.013 0.000 0.283 188 I C -0.901 175.264 176.117 0.080 0.000 1.016 188 I CA -0.241 61.088 61.300 0.049 0.000 1.151 188 I CB 1.274 39.284 38.000 0.016 0.000 1.293 188 I HN 0.225 nan 8.210 nan 0.000 0.458 189 I N 4.676 125.351 120.570 0.175 0.000 2.533 189 I HA 0.350 4.513 4.170 -0.013 0.000 0.290 189 I C 0.971 177.180 176.117 0.155 0.000 1.056 189 I CA -0.663 60.707 61.300 0.117 0.000 1.057 189 I CB 1.450 39.463 38.000 0.021 0.000 1.240 189 I HN 0.792 nan 8.210 nan 0.000 0.423 190 G N 4.826 113.674 108.800 0.080 0.000 2.390 190 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.299 190 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.299 190 G C 0.548 175.500 174.900 0.086 0.000 1.002 190 G CA 1.140 46.283 45.100 0.071 0.000 0.979 190 G HN 0.989 nan 8.290 nan 0.000 0.513 191 D N -2.145 118.309 120.400 0.090 0.000 2.907 191 D HA -0.162 4.470 4.640 -0.013 0.000 0.226 191 D C 0.529 176.873 176.300 0.072 0.000 1.141 191 D CA 2.004 56.070 54.000 0.110 0.000 0.779 191 D CB -0.624 40.233 40.800 0.095 0.000 1.095 191 D HN 0.756 nan 8.370 nan 0.000 0.430 192 K N -0.177 120.255 120.400 0.052 0.000 2.512 192 K HA 0.568 4.880 4.320 -0.013 0.000 0.263 192 K C -0.097 176.408 176.600 -0.159 0.000 0.966 192 K CA -0.836 55.396 56.287 -0.093 0.000 0.851 192 K CB 1.675 34.054 32.500 -0.201 0.000 1.395 192 K HN 0.057 nan 8.250 nan 0.000 0.440 193 I N 1.853 122.232 120.570 -0.318 0.000 2.377 193 I HA 0.310 4.472 4.170 -0.013 0.000 0.293 193 I C -1.076 174.751 176.117 -0.484 0.000 0.987 193 I CA -0.857 60.272 61.300 -0.287 0.000 1.185 193 I CB 0.841 38.719 38.000 -0.203 0.000 1.341 193 I HN 0.408 nan 8.210 nan 0.000 0.455 194 Y N 5.584 125.780 120.300 -0.174 0.000 2.376 194 Y HA 0.390 4.932 4.550 -0.013 0.000 0.326 194 Y C -0.609 175.197 175.900 -0.157 0.000 0.970 194 Y CA -0.637 57.409 58.100 -0.091 0.000 1.248 194 Y CB 0.876 39.306 38.460 -0.049 0.000 1.117 194 Y HN 0.364 nan 8.280 nan 0.000 0.476 195 Y N 2.481 122.855 120.300 0.123 0.000 2.299 195 Y HA 0.201 4.744 4.550 -0.011 0.000 0.326 195 Y C 1.158 177.127 175.900 0.114 0.000 1.164 195 Y CA 0.344 58.506 58.100 0.103 0.000 1.234 195 Y CB 1.258 39.754 38.460 0.059 0.000 1.219 195 Y HN 0.656 nan 8.280 nan 0.000 0.497 196 Q N 0.638 120.606 119.800 0.279 0.000 2.519 196 Q HA 0.119 4.452 4.340 -0.013 0.000 0.248 196 Q C -0.146 175.952 176.000 0.165 0.000 0.804 196 Q CA 0.447 56.362 55.803 0.188 0.000 0.979 196 Q CB 1.280 30.107 28.738 0.149 0.000 1.282 196 Q HN 0.758 nan 8.270 nan 0.000 0.558 197 T N -0.927 113.740 114.554 0.189 0.000 2.906 197 T HA 0.705 5.048 4.350 -0.013 0.000 0.295 197 T C -0.845 173.952 174.700 0.162 0.000 1.075 197 T CA -0.892 61.299 62.100 0.152 0.000 1.005 197 T CB 2.548 71.494 68.868 0.129 0.000 1.136 197 T HN -0.044 nan 8.240 nan 0.000 0.498 198 R N 0.973 121.552 120.500 0.132 0.000 2.621 198 R HA 0.440 4.773 4.340 -0.013 0.000 0.292 198 R C -0.488 175.901 176.300 0.147 0.000 0.969 198 R CA -1.045 55.124 56.100 0.115 0.000 0.887 198 R CB 1.964 32.312 30.300 0.079 0.000 1.180 198 R HN 0.626 nan 8.270 nan 0.000 0.450 199 L N 3.317 124.617 121.223 0.128 0.000 2.700 199 L HA -0.055 4.277 4.340 -0.013 0.000 0.272 199 L C -0.077 176.887 176.870 0.157 0.000 1.176 199 L CA 0.822 55.741 54.840 0.132 0.000 0.961 199 L CB 0.166 42.200 42.059 -0.040 0.000 1.249 199 L HN 0.672 nan 8.230 nan 0.000 0.487 200 D N 5.290 125.799 120.400 0.182 0.000 3.085 200 D HA 0.161 4.794 4.640 -0.013 0.000 0.243 200 D C -0.410 175.953 176.300 0.105 0.000 1.232 200 D CA 0.118 54.196 54.000 0.130 0.000 0.913 200 D CB 0.145 41.018 40.800 0.121 0.000 1.108 200 D HN 0.318 nan 8.370 nan 0.000 0.468 201 K N -0.485 119.966 120.400 0.084 0.000 2.512 201 K HA 0.333 4.646 4.320 -0.013 0.000 0.263 201 K C -0.688 175.881 176.600 -0.052 0.000 0.966 201 K CA -1.016 55.280 56.287 0.014 0.000 0.851 201 K CB 1.788 34.299 32.500 0.020 0.000 1.395 201 K HN -0.212 nan 8.250 nan 0.000 0.440 202 V N 3.803 123.555 119.914 -0.270 0.000 2.585 202 V HA 0.105 4.217 4.120 -0.013 0.000 0.296 202 V C 0.427 176.415 176.094 -0.177 0.000 1.035 202 V CA 0.404 62.432 62.300 -0.454 0.000 1.084 202 V CB -0.377 30.827 31.823 -1.031 0.000 0.953 202 V HN 0.814 nan 8.190 nan 0.000 0.483 203 H N 1.728 120.757 119.070 -0.070 0.000 3.017 203 H HA 0.436 4.988 4.556 -0.007 0.000 0.346 203 H C 0.515 175.854 175.328 0.019 0.000 1.286 203 H CA -0.142 55.916 56.048 0.016 0.000 1.120 203 H CB 1.386 31.138 29.762 -0.016 0.000 1.860 203 H HN 0.737 nan 8.280 nan 0.000 0.542 204 T N -0.653 114.038 114.554 0.229 0.000 11.819 204 T HA -0.448 3.895 4.350 -0.013 0.000 0.359 204 T C 1.878 176.610 174.700 0.053 0.000 1.503 204 T CA 4.269 66.455 62.100 0.144 0.000 2.035 204 T CB -2.541 66.451 68.868 0.207 0.000 2.410 204 T HN 1.241 nan 8.240 nan 0.000 0.441 205 T N 0.287 114.857 114.554 0.027 0.000 2.778 205 T HA -0.174 4.168 4.350 -0.013 0.000 0.269 205 T C 1.976 176.647 174.700 -0.048 0.000 1.050 205 T CA 1.992 64.082 62.100 -0.016 0.000 1.137 205 T CB -0.567 68.289 68.868 -0.020 0.000 0.860 205 T HN 0.807 nan 8.240 nan 0.000 0.468 206 R N 0.981 121.425 120.500 -0.094 0.000 2.297 206 R HA 0.299 4.632 4.340 -0.013 0.000 0.197 206 R C 1.190 177.471 176.300 -0.032 0.000 0.943 206 R CA 0.100 56.138 56.100 -0.103 0.000 1.038 206 R CB 0.114 30.298 30.300 -0.194 0.000 0.957 206 R HN 0.368 nan 8.270 nan 0.000 0.484 207 S N 0.501 116.230 115.700 0.047 0.000 2.549 207 S HA 0.057 4.519 4.470 -0.013 0.000 0.279 207 S C 1.433 175.988 174.600 -0.074 0.000 1.321 207 S CA -0.661 57.645 58.200 0.177 0.000 1.054 207 S CB 1.292 64.634 63.200 0.237 0.000 0.899 207 S HN 0.145 nan 8.310 nan 0.000 0.497 208 V N 3.134 122.842 119.914 -0.343 0.000 3.306 208 V HA 0.333 4.445 4.120 -0.013 0.000 0.264 208 V C 0.374 176.149 176.094 -0.532 0.000 1.149 208 V CA 0.269 62.289 62.300 -0.468 0.000 1.143 208 V CB -1.277 30.210 31.823 -0.560 0.000 0.767 208 V HN 0.714 nan 8.190 nan 0.000 0.476 209 F N 2.446 122.213 119.950 -0.305 0.000 2.466 209 F HA 0.530 5.060 4.527 0.005 0.000 0.363 209 F C 0.433 176.096 175.800 -0.227 0.000 1.109 209 F CA -0.174 57.628 58.000 -0.330 0.000 1.161 209 F CB 0.168 38.871 39.000 -0.494 0.000 1.117 209 F HN 0.048 nan 8.300 nan 0.000 0.539 210 D N 2.614 122.999 120.400 -0.025 0.000 2.362 210 D HA 0.336 4.968 4.640 -0.013 0.000 0.247 210 D C 0.234 176.528 176.300 -0.009 0.000 1.050 210 D CA -0.468 53.517 54.000 -0.024 0.000 0.839 210 D CB 2.190 42.973 40.800 -0.029 0.000 1.283 210 D HN 0.298 nan 8.370 nan 0.000 0.477 211 V N 0.806 120.719 119.914 -0.000 0.000 3.427 211 V HA 0.158 4.270 4.120 -0.013 0.000 0.305 211 V C 1.543 177.663 176.094 0.044 0.000 1.412 211 V CA 0.176 62.495 62.300 0.033 0.000 1.086 211 V CB -0.141 31.731 31.823 0.081 0.000 0.964 211 V HN 0.495 nan 8.190 nan 0.000 0.439 212 T N 2.232 116.803 114.554 0.028 0.000 2.649 212 T HA -0.192 4.150 4.350 -0.013 0.000 0.268 212 T C 1.167 175.884 174.700 0.027 0.000 1.036 212 T CA 2.471 64.586 62.100 0.026 0.000 1.157 212 T CB -0.428 68.450 68.868 0.015 0.000 0.861 212 T HN 0.632 nan 8.240 nan 0.000 0.445 213 N N 1.420 120.134 118.700 0.024 0.000 2.546 213 N HA 0.298 5.031 4.740 -0.013 0.000 0.286 213 N C -1.147 174.380 175.510 0.029 0.000 1.259 213 N CA 0.032 53.096 53.050 0.023 0.000 0.939 213 N CB 1.042 39.539 38.487 0.017 0.000 1.243 213 N HN 0.192 nan 8.380 nan 0.000 0.511 214 V N 0.630 120.567 119.914 0.039 0.000 2.487 214 V HA 0.239 4.351 4.120 -0.013 0.000 0.298 214 V C 0.418 176.540 176.094 0.047 0.000 1.028 214 V CA -0.614 61.714 62.300 0.046 0.000 0.860 214 V CB 2.526 34.385 31.823 0.060 0.000 0.991 214 V HN 0.081 nan 8.190 nan 0.000 0.427 215 D N 2.407 122.831 120.400 0.040 0.000 2.323 215 D HA 0.120 4.753 4.640 -0.013 0.000 0.218 215 D C 0.628 176.950 176.300 0.036 0.000 0.973 215 D CA 0.765 54.785 54.000 0.034 0.000 0.890 215 D CB 0.828 41.644 40.800 0.027 0.000 1.011 215 D HN 0.366 nan 8.370 nan 0.000 0.499 216 K N 0.729 121.153 120.400 0.040 0.000 2.507 216 K HA 0.375 4.687 4.320 -0.013 0.000 0.251 216 K C -0.974 175.658 176.600 0.053 0.000 0.943 216 K CA -0.483 55.828 56.287 0.041 0.000 0.794 216 K CB 2.059 34.580 32.500 0.034 0.000 1.188 216 K HN -0.126 nan 8.250 nan 0.000 0.428 217 L N 4.304 125.564 121.223 0.062 0.000 2.418 217 L HA 0.368 4.701 4.340 -0.013 0.000 0.265 217 L C -1.927 174.981 176.870 0.063 0.000 1.143 217 L CA -1.938 52.948 54.840 0.077 0.000 0.809 217 L CB 0.401 42.528 42.059 0.113 0.000 1.124 217 L HN 0.484 nan 8.230 nan 0.000 0.456 218 P HA 0.094 nan 4.420 nan 0.000 0.269 218 P C -0.994 176.343 177.300 0.062 0.000 1.215 218 P CA -0.322 62.815 63.100 0.062 0.000 0.780 218 P CB 0.562 32.301 31.700 0.065 0.000 0.898 219 A N 1.989 124.844 122.820 0.059 0.000 2.328 219 A HA 0.522 4.834 4.320 -0.013 0.000 0.284 219 A C -0.570 177.052 177.584 0.064 0.000 1.160 219 A CA -0.219 51.852 52.037 0.056 0.000 0.818 219 A CB 0.150 19.181 19.000 0.052 0.000 1.087 219 A HN 0.361 nan 8.150 nan 0.000 0.504 220 V N 3.654 123.607 119.914 0.065 0.000 2.623 220 V HA 0.317 4.429 4.120 -0.013 0.000 0.304 220 V C -1.140 174.994 176.094 0.067 0.000 1.054 220 V CA -0.816 61.529 62.300 0.075 0.000 0.882 220 V CB 2.010 33.888 31.823 0.091 0.000 1.002 220 V HN 0.952 nan 8.190 nan 0.000 0.424 221 D N 3.447 123.886 120.400 0.066 0.000 2.217 221 D HA 0.620 5.252 4.640 -0.013 0.000 0.248 221 D C -0.415 175.924 176.300 0.066 0.000 1.008 221 D CA -0.170 53.861 54.000 0.051 0.000 0.914 221 D CB 2.385 43.203 40.800 0.030 0.000 1.182 221 D HN 0.355 nan 8.370 nan 0.000 0.451 222 I N 2.136 122.743 120.570 0.061 0.000 2.362 222 I HA 0.351 4.513 4.170 -0.013 0.000 0.289 222 I C -0.146 176.021 176.117 0.083 0.000 0.994 222 I CA -0.568 60.783 61.300 0.084 0.000 1.158 222 I CB 1.157 39.209 38.000 0.087 0.000 1.315 222 I HN 0.063 nan 8.210 nan 0.000 0.451 223 I N 6.029 126.663 120.570 0.108 0.000 2.404 223 I HA 0.273 4.435 4.170 -0.013 0.000 0.293 223 I C -0.713 175.563 176.117 0.265 0.000 0.992 223 I CA -0.849 60.516 61.300 0.109 0.000 1.149 223 I CB 1.667 39.579 38.000 -0.146 0.000 1.315 223 I HN 0.424 nan 8.210 nan 0.000 0.446 224 Y N 4.087 124.485 120.300 0.164 0.000 2.309 224 Y HA 0.508 5.050 4.550 -0.013 0.000 0.327 224 Y C 0.727 176.893 175.900 0.443 0.000 1.172 224 Y CA -0.177 58.042 58.100 0.198 0.000 1.280 224 Y CB 1.494 40.012 38.460 0.097 0.000 1.234 224 Y HN 0.569 nan 8.280 nan 0.000 0.512 225 G N 5.013 113.780 108.800 -0.055 0.000 2.348 225 G HA2 0.498 4.450 3.960 -0.013 0.000 0.312 225 G HA3 0.498 4.450 3.960 -0.013 0.000 0.312 225 G C -2.024 173.041 174.900 0.275 0.000 1.126 225 G CA -0.395 44.812 45.100 0.177 0.000 0.865 225 G HN 0.759 nan 8.290 nan 0.000 0.474 226 Y N -1.531 118.815 120.300 0.076 0.000 2.638 226 Y HA 0.426 4.968 4.550 -0.013 0.000 0.334 226 Y C -0.194 175.751 175.900 0.075 0.000 1.182 226 Y CA -1.628 56.526 58.100 0.089 0.000 1.102 226 Y CB 0.713 39.282 38.460 0.181 0.000 1.343 226 Y HN 0.491 nan 8.280 nan 0.000 0.463 227 Q N 2.901 122.783 119.800 0.136 0.000 2.398 227 Q HA -0.062 4.271 4.340 -0.013 0.000 0.329 227 Q C -0.377 175.626 176.000 0.005 0.000 1.079 227 Q CA 1.868 57.705 55.803 0.057 0.000 1.041 227 Q CB -0.025 28.771 28.738 0.097 0.000 1.084 227 Q HN 0.806 nan 8.270 nan 0.000 0.386 228 D N 0.938 121.299 120.400 -0.065 0.000 3.041 228 D HA -0.149 4.483 4.640 -0.013 0.000 0.220 228 D C -0.611 175.543 176.300 -0.242 0.000 1.157 228 D CA 1.193 55.141 54.000 -0.087 0.000 0.876 228 D CB -0.808 39.996 40.800 0.006 0.000 1.107 228 D HN 0.765 nan 8.370 nan 0.000 0.422 229 D N 0.891 120.993 120.400 -0.495 0.000 2.487 229 D HA 0.098 4.730 4.640 -0.013 0.000 0.243 229 D C -2.153 173.907 176.300 -0.401 0.000 1.154 229 D CA -0.709 52.796 54.000 -0.825 0.000 0.876 229 D CB 0.343 40.602 40.800 -0.901 0.000 1.161 229 D HN 0.113 nan 8.370 nan 0.000 0.478 230 P HA 0.074 nan 4.420 nan 0.000 0.276 230 P C 0.424 177.514 177.300 -0.349 0.000 1.235 230 P CA -0.255 62.547 63.100 -0.496 0.000 0.772 230 P CB 1.292 32.364 31.700 -1.047 0.000 0.871 231 E N 3.561 123.651 120.200 -0.183 0.000 2.204 231 E HA -0.218 4.125 4.350 -0.013 0.000 0.194 231 E C 1.252 177.933 176.600 0.134 0.000 0.989 231 E CA 0.895 57.318 56.400 0.039 0.000 0.824 231 E CB -0.464 29.236 29.700 0.001 0.000 0.756 231 E HN 0.531 nan 8.360 nan 0.000 0.477 232 Y N -0.441 119.935 120.300 0.126 0.000 2.384 232 Y HA -0.151 4.391 4.550 -0.013 0.000 0.289 232 Y C 1.907 177.861 175.900 0.090 0.000 1.152 232 Y CA 0.685 58.845 58.100 0.100 0.000 1.258 232 Y CB -0.612 37.888 38.460 0.067 0.000 0.979 232 Y HN 0.025 nan 8.280 nan 0.000 0.549 233 M N -0.302 119.321 119.600 0.039 0.000 2.213 233 M HA -0.174 4.299 4.480 -0.013 0.000 0.263 233 M C 1.620 177.841 176.300 -0.132 0.000 1.062 233 M CA 1.474 56.753 55.300 -0.035 0.000 1.105 233 M CB -1.317 31.159 32.600 -0.206 0.000 1.385 233 M HN 0.458 nan 8.290 nan 0.000 0.417 234 Y N 0.761 121.094 120.300 0.055 0.000 2.220 234 Y HA -0.183 4.359 4.550 -0.013 0.000 0.291 234 Y C 2.263 178.207 175.900 0.074 0.000 1.129 234 Y CA 1.017 59.147 58.100 0.049 0.000 1.161 234 Y CB -0.743 37.718 38.460 0.001 0.000 0.997 234 Y HN 0.266 nan 8.280 nan 0.000 0.522 235 D N 0.086 120.625 120.400 0.233 0.000 2.158 235 D HA -0.211 4.421 4.640 -0.013 0.000 0.197 235 D C 2.213 178.601 176.300 0.146 0.000 0.995 235 D CA 1.490 55.592 54.000 0.168 0.000 0.846 235 D CB -0.512 40.391 40.800 0.172 0.000 0.941 235 D HN 0.373 nan 8.370 nan 0.000 0.456 236 A N 0.457 123.380 122.820 0.171 0.000 1.855 236 A HA -0.132 4.180 4.320 -0.013 0.000 0.215 236 A C 2.456 180.181 177.584 0.235 0.000 1.191 236 A CA 1.771 53.928 52.037 0.200 0.000 0.613 236 A CB -0.718 18.398 19.000 0.193 0.000 0.829 236 A HN 0.154 nan 8.150 nan 0.000 0.442 237 S N -0.298 115.490 115.700 0.147 0.000 2.400 237 S HA -0.141 4.322 4.470 -0.013 0.000 0.232 237 S C 1.763 176.450 174.600 0.144 0.000 1.025 237 S CA 1.538 59.816 58.200 0.131 0.000 0.993 237 S CB -0.519 62.721 63.200 0.066 0.000 0.808 237 S HN 0.506 nan 8.310 nan 0.000 0.478 238 I N 1.133 121.780 120.570 0.128 0.000 2.202 238 I HA -0.177 3.985 4.170 -0.013 0.000 0.242 238 I C 2.457 178.609 176.117 0.059 0.000 1.091 238 I CA 1.157 62.514 61.300 0.095 0.000 1.368 238 I CB -0.238 37.815 38.000 0.089 0.000 1.058 238 I HN 0.201 nan 8.210 nan 0.000 0.410 239 K N 0.306 120.722 120.400 0.028 0.000 2.113 239 K HA -0.217 4.095 4.320 -0.013 0.000 0.208 239 K C 1.700 178.189 176.600 -0.185 0.000 1.047 239 K CA 1.507 57.728 56.287 -0.110 0.000 0.928 239 K CB -0.109 32.265 32.500 -0.210 0.000 0.716 239 K HN 0.461 nan 8.250 nan 0.000 0.446 240 H N -0.838 118.253 119.070 0.035 0.000 2.536 240 H HA 0.099 4.647 4.556 -0.013 0.000 0.276 240 H C 0.577 175.924 175.328 0.032 0.000 1.019 240 H CA 0.599 56.665 56.048 0.030 0.000 1.159 240 H CB 0.269 30.048 29.762 0.029 0.000 1.373 240 H HN 0.499 nan 8.280 nan 0.000 0.584 241 G N 1.891 110.752 108.800 0.101 0.000 2.366 241 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.299 241 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.299 241 G C 0.390 175.342 174.900 0.086 0.000 1.020 241 G CA 0.357 45.503 45.100 0.077 0.000 1.026 241 G HN 0.247 nan 8.290 nan 0.000 0.512 242 V N -0.226 119.747 119.914 0.098 0.000 2.872 242 V HA 0.074 4.187 4.120 -0.013 0.000 0.307 242 V C 1.802 177.941 176.094 0.075 0.000 1.072 242 V CA 1.075 63.426 62.300 0.085 0.000 1.148 242 V CB 1.335 33.210 31.823 0.086 0.000 0.954 242 V HN 0.567 nan 8.190 nan 0.000 0.490 243 K N 2.028 122.471 120.400 0.071 0.000 2.262 243 K HA 0.227 4.539 4.320 -0.013 0.000 0.200 243 K C 0.659 177.303 176.600 0.074 0.000 1.049 243 K CA 0.768 57.097 56.287 0.069 0.000 0.979 243 K CB 0.509 33.048 32.500 0.066 0.000 0.773 243 K HN 0.836 nan 8.250 nan 0.000 0.474 244 G N 0.780 109.629 108.800 0.081 0.000 2.706 244 G HA2 0.592 4.544 3.960 -0.013 0.000 0.297 244 G HA3 0.592 4.544 3.960 -0.013 0.000 0.297 244 G C -1.341 173.617 174.900 0.095 0.000 1.403 244 G CA -0.645 44.509 45.100 0.089 0.000 0.954 244 G HN -0.037 nan 8.290 nan 0.000 0.500 245 I N 1.049 121.681 120.570 0.103 0.000 2.498 245 I HA 0.396 4.559 4.170 -0.013 0.000 0.290 245 I C -0.459 175.736 176.117 0.130 0.000 1.032 245 I CA -1.154 60.217 61.300 0.119 0.000 1.073 245 I CB 2.391 40.482 38.000 0.152 0.000 1.251 245 I HN 0.102 nan 8.210 nan 0.000 0.426 246 V N 5.925 125.921 119.914 0.136 0.000 2.427 246 V HA 0.231 4.343 4.120 -0.013 0.000 0.286 246 V C -0.928 175.282 176.094 0.194 0.000 1.034 246 V CA -0.585 61.801 62.300 0.142 0.000 0.893 246 V CB 1.603 33.504 31.823 0.130 0.000 0.982 246 V HN 0.498 nan 8.190 nan 0.000 0.452 247 Y N 4.692 125.029 120.300 0.062 0.000 2.342 247 Y HA 0.646 5.188 4.550 -0.013 0.000 0.338 247 Y C 0.372 176.289 175.900 0.027 0.000 0.965 247 Y CA -1.366 56.777 58.100 0.072 0.000 1.159 247 Y CB 1.179 39.695 38.460 0.093 0.000 1.157 247 Y HN 0.647 nan 8.280 nan 0.000 0.486 248 A N 6.026 128.604 122.820 -0.404 0.000 3.004 248 A HA 0.486 4.799 4.320 -0.013 0.000 0.286 248 A C 0.824 177.865 177.584 -0.905 0.000 1.632 248 A CA 0.108 51.858 52.037 -0.477 0.000 1.339 248 A CB -1.251 17.625 19.000 -0.205 0.000 1.136 248 A HN 1.021 nan 8.150 nan 0.000 0.577 249 G N 0.943 109.064 108.800 -1.133 0.000 2.594 249 G HA2 0.405 4.357 3.960 -0.013 0.000 0.243 249 G HA3 0.405 4.357 3.960 -0.013 0.000 0.243 249 G C 0.254 174.877 174.900 -0.461 0.000 1.229 249 G CA -0.611 43.814 45.100 -1.125 0.000 0.843 249 G HN 0.629 nan 8.290 nan 0.000 0.578 250 M N 1.722 121.194 119.600 -0.212 0.000 2.238 250 M HA 0.319 4.792 4.480 -0.013 0.000 0.350 250 M C 1.419 177.682 176.300 -0.061 0.000 1.321 250 M CA 1.277 56.518 55.300 -0.098 0.000 1.097 250 M CB 0.405 33.004 32.600 -0.002 0.000 1.713 250 M HN 1.079 nan 8.290 nan 0.000 0.455 251 G N 2.459 111.224 108.800 -0.059 0.000 2.614 251 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.303 251 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.303 251 G C 0.257 175.132 174.900 -0.041 0.000 1.270 251 G CA 0.067 45.146 45.100 -0.036 0.000 0.988 251 G HN 1.112 nan 8.290 nan 0.000 0.551 252 A N 0.747 123.558 122.820 -0.015 0.000 2.958 252 A HA 0.598 4.911 4.320 -0.013 0.000 0.247 252 A C 2.030 179.619 177.584 0.008 0.000 1.679 252 A CA 1.493 53.527 52.037 -0.005 0.000 1.345 252 A CB -1.477 17.527 19.000 0.008 0.000 1.013 252 A HN 2.838 nan 8.150 nan 0.000 0.641 253 G N -0.197 108.594 108.800 -0.015 0.000 2.176 253 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.252 253 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.252 253 G C 0.276 175.292 174.900 0.193 0.000 1.024 253 G CA 0.315 45.437 45.100 0.037 0.000 0.755 253 G HN 0.766 nan 8.290 nan 0.000 0.507 254 S N -0.432 115.352 115.700 0.139 0.000 2.548 254 S HA 0.532 4.994 4.470 -0.013 0.000 0.277 254 S C 0.706 175.436 174.600 0.217 0.000 1.315 254 S CA 0.055 58.334 58.200 0.133 0.000 1.050 254 S CB 1.827 65.064 63.200 0.061 0.000 0.918 254 S HN 1.486 nan 8.310 nan 0.000 0.497 255 V N 1.621 121.577 119.914 0.071 0.000 2.532 255 V HA 0.750 4.862 4.120 -0.013 0.000 0.295 255 V C 0.444 176.497 176.094 -0.067 0.000 1.041 255 V CA -1.024 61.230 62.300 -0.077 0.000 0.926 255 V CB 1.200 32.863 31.823 -0.267 0.000 0.992 255 V HN 0.874 nan 8.190 nan 0.000 0.457 256 S N 3.982 119.633 115.700 -0.082 0.000 2.617 256 S HA 0.310 4.772 4.470 -0.013 0.000 0.259 256 S C 1.044 175.572 174.600 -0.121 0.000 1.301 256 S CA -0.346 57.804 58.200 -0.084 0.000 0.984 256 S CB 0.665 63.813 63.200 -0.085 0.000 0.954 256 S HN 0.812 nan 8.310 nan 0.000 0.572 257 K N 1.070 121.411 120.400 -0.097 0.000 2.044 257 K HA -0.167 4.145 4.320 -0.013 0.000 0.210 257 K C 2.209 178.727 176.600 -0.137 0.000 1.049 257 K CA 1.586 57.811 56.287 -0.103 0.000 0.927 257 K CB -0.572 31.884 32.500 -0.074 0.000 0.713 257 K HN 0.535 nan 8.250 nan 0.000 0.443 258 R N 0.330 120.750 120.500 -0.133 0.000 2.096 258 R HA -0.067 4.265 4.340 -0.013 0.000 0.235 258 R C 2.528 178.681 176.300 -0.244 0.000 1.127 258 R CA 1.490 57.500 56.100 -0.149 0.000 0.968 258 R CB -0.990 29.237 30.300 -0.122 0.000 0.861 258 R HN 0.475 nan 8.270 nan 0.000 0.440 259 G N 0.240 108.874 108.800 -0.277 0.000 2.394 259 G HA2 -0.268 3.685 3.960 -0.013 0.000 0.215 259 G HA3 -0.268 3.685 3.960 -0.013 0.000 0.215 259 G C 1.182 175.744 174.900 -0.563 0.000 1.165 259 G CA 0.656 45.465 45.100 -0.484 0.000 0.784 259 G HN 0.250 nan 8.290 nan 0.000 0.535 260 D N 1.232 121.416 120.400 -0.360 0.000 2.106 260 D HA -0.130 4.502 4.640 -0.013 0.000 0.191 260 D C 2.756 178.887 176.300 -0.282 0.000 0.997 260 D CA 1.546 55.376 54.000 -0.284 0.000 0.834 260 D CB -0.313 40.379 40.800 -0.180 0.000 0.956 260 D HN 0.235 nan 8.370 nan 0.000 0.448 261 A N 0.085 122.753 122.820 -0.252 0.000 1.929 261 A HA 0.068 4.380 4.320 -0.013 0.000 0.216 261 A C 2.360 179.796 177.584 -0.246 0.000 1.176 261 A CA 1.927 53.844 52.037 -0.200 0.000 0.628 261 A CB -0.870 18.046 19.000 -0.139 0.000 0.816 261 A HN 0.364 nan 8.150 nan 0.000 0.444 262 G N -0.153 108.404 108.800 -0.405 0.000 2.403 262 G HA2 -0.089 3.863 3.960 -0.013 0.000 0.216 262 G HA3 -0.089 3.863 3.960 -0.013 0.000 0.216 262 G C 1.502 176.075 174.900 -0.545 0.000 1.154 262 G CA 0.966 45.773 45.100 -0.488 0.000 0.784 262 G HN 0.452 nan 8.290 nan 0.000 0.538 263 I N 0.080 120.237 120.570 -0.688 0.000 2.202 263 I HA -0.125 4.037 4.170 -0.013 0.000 0.242 263 I C 3.007 179.013 176.117 -0.186 0.000 1.091 263 I CA 0.832 61.906 61.300 -0.377 0.000 1.368 263 I CB -0.166 37.609 38.000 -0.375 0.000 1.058 263 I HN 0.058 nan 8.210 nan 0.000 0.410 264 R N 0.628 121.015 120.500 -0.189 0.000 2.096 264 R HA -0.204 4.129 4.340 -0.013 0.000 0.235 264 R C 2.274 178.527 176.300 -0.079 0.000 1.127 264 R CA 1.236 57.268 56.100 -0.115 0.000 0.968 264 R CB -0.309 29.925 30.300 -0.110 0.000 0.861 264 R HN 0.320 nan 8.270 nan 0.000 0.440 265 K N 0.668 121.015 120.400 -0.088 0.000 1.991 265 K HA -0.174 4.138 4.320 -0.013 0.000 0.212 265 K C 2.114 178.708 176.600 -0.010 0.000 1.049 265 K CA 1.710 57.973 56.287 -0.041 0.000 0.932 265 K CB -0.190 32.292 32.500 -0.031 0.000 0.717 265 K HN 0.147 nan 8.250 nan 0.000 0.441 266 A N 1.312 124.135 122.820 0.005 0.000 1.883 266 A HA -0.241 4.071 4.320 -0.013 0.000 0.217 266 A C 1.896 179.493 177.584 0.022 0.000 1.186 266 A CA 1.980 54.043 52.037 0.043 0.000 0.624 266 A CB -0.663 18.392 19.000 0.092 0.000 0.822 266 A HN 0.490 nan 8.150 nan 0.000 0.444 267 E N 0.133 120.333 120.200 -0.001 0.000 2.160 267 E HA -0.188 4.154 4.350 -0.013 0.000 0.195 267 E C 2.268 178.866 176.600 -0.003 0.000 0.991 267 E CA 1.513 57.910 56.400 -0.005 0.000 0.810 267 E CB -0.250 29.435 29.700 -0.025 0.000 0.742 267 E HN 0.814 nan 8.360 nan 0.000 0.466 268 S N 0.626 116.322 115.700 -0.007 0.000 2.481 268 S HA -0.031 4.431 4.470 -0.013 0.000 0.231 268 S C 1.516 176.119 174.600 0.005 0.000 0.996 268 S CA 0.544 58.741 58.200 -0.005 0.000 0.942 268 S CB 0.107 63.301 63.200 -0.010 0.000 0.768 268 S HN 0.036 nan 8.310 nan 0.000 0.520 269 K N 0.838 121.246 120.400 0.012 0.000 2.437 269 K HA 0.285 4.597 4.320 -0.013 0.000 0.198 269 K C 1.339 177.953 176.600 0.023 0.000 1.024 269 K CA 0.544 56.842 56.287 0.019 0.000 1.148 269 K CB -0.042 32.473 32.500 0.026 0.000 0.860 269 K HN 0.578 nan 8.250 nan 0.000 0.515 270 G N 1.751 110.563 108.800 0.021 0.000 2.199 270 G HA2 -0.270 3.683 3.960 -0.013 0.000 0.254 270 G HA3 -0.270 3.683 3.960 -0.013 0.000 0.254 270 G C 0.278 175.197 174.900 0.032 0.000 0.982 270 G CA -0.184 44.930 45.100 0.024 0.000 0.632 270 G HN 0.319 nan 8.290 nan 0.000 0.529 271 I N 1.669 122.262 120.570 0.038 0.000 2.598 271 I HA 0.245 4.408 4.170 -0.013 0.000 0.284 271 I C 0.933 177.076 176.117 0.044 0.000 1.140 271 I CA -0.329 61.001 61.300 0.050 0.000 1.420 271 I CB 1.165 39.203 38.000 0.064 0.000 1.387 271 I HN -0.092 nan 8.210 nan 0.000 0.553 272 V N 7.982 127.926 119.914 0.050 0.000 2.455 272 V HA 0.148 4.260 4.120 -0.013 0.000 0.273 272 V C 0.213 176.331 176.094 0.039 0.000 1.045 272 V CA -0.397 61.926 62.300 0.039 0.000 0.976 272 V CB 1.245 33.098 31.823 0.050 0.000 0.993 272 V HN 0.384 nan 8.190 nan 0.000 0.475 273 V N 6.337 126.260 119.914 0.016 0.000 2.384 273 V HA 0.401 4.513 4.120 -0.013 0.000 0.287 273 V C -0.029 176.044 176.094 -0.036 0.000 1.020 273 V CA -0.563 61.751 62.300 0.023 0.000 0.850 273 V CB 1.803 33.648 31.823 0.036 0.000 0.987 273 V HN 0.607 nan 8.190 nan 0.000 0.436 274 V N 5.786 125.667 119.914 -0.054 0.000 2.481 274 V HA 0.469 4.581 4.120 -0.013 0.000 0.286 274 V C 0.278 176.359 176.094 -0.022 0.000 1.042 274 V CA -0.797 61.396 62.300 -0.179 0.000 0.928 274 V CB 1.597 33.167 31.823 -0.420 0.000 0.986 274 V HN 0.793 nan 8.190 nan 0.000 0.462 275 R N 2.581 123.070 120.500 -0.019 0.000 2.198 275 R HA 0.547 4.879 4.340 -0.013 0.000 0.339 275 R C 0.062 176.371 176.300 0.015 0.000 1.020 275 R CA 0.065 56.231 56.100 0.111 0.000 0.864 275 R CB 1.414 31.804 30.300 0.149 0.000 1.105 275 R HN 0.798 nan 8.270 nan 0.000 0.463 276 S N 1.200 116.889 115.700 -0.019 0.000 2.753 276 S HA 0.539 5.001 4.470 -0.013 0.000 0.302 276 S C -0.644 173.874 174.600 -0.137 0.000 1.104 276 S CA -0.578 57.598 58.200 -0.041 0.000 0.968 276 S CB 1.699 64.900 63.200 0.001 0.000 1.278 276 S HN 0.402 nan 8.310 nan 0.000 0.549 277 S N -0.756 114.877 115.700 -0.112 0.000 2.513 277 S HA 0.431 4.893 4.470 -0.013 0.000 0.299 277 S C 0.566 175.070 174.600 -0.160 0.000 1.087 277 S CA -0.779 57.331 58.200 -0.151 0.000 1.012 277 S CB 1.083 64.235 63.200 -0.080 0.000 1.044 277 S HN 0.726 nan 8.310 nan 0.000 0.485 278 R N 1.656 122.017 120.500 -0.232 0.000 2.313 278 R HA 0.059 4.391 4.340 -0.013 0.000 0.199 278 R C 1.464 177.723 176.300 -0.067 0.000 0.958 278 R CA 1.255 57.236 56.100 -0.197 0.000 1.047 278 R CB -0.950 29.064 30.300 -0.477 0.000 0.955 278 R HN 0.653 nan 8.270 nan 0.000 0.481 279 T N -3.132 111.382 114.554 -0.067 0.000 2.777 279 T HA 0.122 4.465 4.350 -0.013 0.000 0.266 279 T C 1.707 176.397 174.700 -0.017 0.000 1.040 279 T CA 1.132 63.211 62.100 -0.034 0.000 1.141 279 T CB -0.042 68.805 68.868 -0.036 0.000 0.868 279 T HN 0.477 nan 8.240 nan 0.000 0.444 280 G N 0.241 109.030 108.800 -0.018 0.000 2.367 280 G HA2 0.102 4.054 3.960 -0.013 0.000 0.181 280 G HA3 0.102 4.054 3.960 -0.013 0.000 0.181 280 G C 0.258 175.148 174.900 -0.017 0.000 1.000 280 G CA 0.255 45.346 45.100 -0.015 0.000 0.693 280 G HN 1.713 nan 8.290 nan 0.000 0.480 281 S N -1.509 114.180 115.700 -0.018 0.000 2.645 281 S HA 0.794 5.257 4.470 -0.013 0.000 0.268 281 S C 0.229 174.820 174.600 -0.015 0.000 1.110 281 S CA 0.827 59.016 58.200 -0.019 0.000 0.823 281 S CB 1.331 64.510 63.200 -0.035 0.000 1.091 281 S HN 2.617 nan 8.310 nan 0.000 0.466 282 G N 0.126 108.919 108.800 -0.012 0.000 2.661 282 G HA2 0.139 4.092 3.960 -0.013 0.000 0.685 282 G HA3 0.139 4.092 3.960 -0.013 0.000 0.685 282 G C -1.136 173.777 174.900 0.021 0.000 1.298 282 G CA -0.512 44.586 45.100 -0.004 0.000 0.855 282 G HN 1.251 nan 8.290 nan 0.000 0.560 283 I N 0.534 121.121 120.570 0.028 0.000 2.342 283 I HA 0.335 4.498 4.170 -0.013 0.000 0.291 283 I C 0.934 177.080 176.117 0.049 0.000 1.010 283 I CA -0.541 60.793 61.300 0.055 0.000 1.308 283 I CB 1.165 39.200 38.000 0.057 0.000 1.400 283 I HN 0.346 nan 8.210 nan 0.000 0.488 284 V N 9.429 129.380 119.914 0.063 0.000 2.389 284 V HA 0.214 4.326 4.120 -0.013 0.000 0.264 284 V C -1.844 174.298 176.094 0.079 0.000 1.049 284 V CA -1.193 61.139 62.300 0.053 0.000 0.932 284 V CB 0.887 32.734 31.823 0.039 0.000 1.011 284 V HN 0.621 nan 8.190 nan 0.000 0.475 285 P HA 0.444 nan 4.420 nan 0.000 0.281 285 P C -2.789 174.551 177.300 0.068 0.000 1.264 285 P CA -2.255 60.886 63.100 0.068 0.000 0.824 285 P CB 0.445 32.168 31.700 0.038 0.000 1.092 286 P HA 0.231 nan 4.420 nan 0.000 0.270 286 P C -0.706 176.614 177.300 0.034 0.000 1.223 286 P CA 0.680 63.819 63.100 0.064 0.000 0.785 286 P CB 0.223 31.964 31.700 0.069 0.000 0.923 287 D N -0.297 120.117 120.400 0.023 0.000 2.688 287 D HA 0.322 4.955 4.640 -0.013 0.000 0.210 287 D C 0.170 176.472 176.300 0.003 0.000 1.333 287 D CA -0.532 53.474 54.000 0.011 0.000 0.920 287 D CB 1.201 42.007 40.800 0.009 0.000 1.554 287 D HN 0.187 nan 8.370 nan 0.000 0.579 288 A N 2.309 125.129 122.820 0.000 0.000 2.119 288 A HA 0.203 4.515 4.320 -0.013 0.000 0.217 288 A C 1.827 179.404 177.584 -0.013 0.000 1.153 288 A CA 1.411 53.445 52.037 -0.006 0.000 0.692 288 A CB -0.164 18.833 19.000 -0.004 0.000 0.799 288 A HN 0.545 nan 8.150 nan 0.000 0.458 289 G N -1.339 107.453 108.800 -0.013 0.000 2.744 289 G HA2 0.206 4.158 3.960 -0.013 0.000 0.211 289 G HA3 0.206 4.158 3.960 -0.013 0.000 0.211 289 G C 0.618 175.501 174.900 -0.028 0.000 1.143 289 G CA 0.069 45.157 45.100 -0.019 0.000 0.788 289 G HN 0.569 nan 8.290 nan 0.000 0.534 290 Q N -0.174 119.610 119.800 -0.027 0.000 2.413 290 Q HA 0.355 4.688 4.340 -0.013 0.000 0.276 290 Q C -2.290 173.682 176.000 -0.047 0.000 1.099 290 Q CA -1.994 53.784 55.803 -0.041 0.000 0.814 290 Q CB 3.010 31.730 28.738 -0.030 0.000 1.379 290 Q HN 0.037 nan 8.270 nan 0.000 0.436 291 P HA 0.203 nan 4.420 nan 0.000 0.329 291 P C -0.065 177.198 177.300 -0.061 0.000 1.319 291 P CA 0.194 63.252 63.100 -0.070 0.000 0.742 291 P CB -0.035 31.605 31.700 -0.101 0.000 1.564 292 G N -1.486 107.278 108.800 -0.061 0.000 2.955 292 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.604 292 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.604 292 G C -0.305 174.560 174.900 -0.058 0.000 1.572 292 G CA -0.319 44.750 45.100 -0.052 0.000 1.016 292 G HN 0.529 nan 8.290 nan 0.000 0.569 293 L N -0.802 120.365 121.223 -0.093 0.000 2.567 293 L HA 0.737 5.069 4.340 -0.013 0.000 0.238 293 L C 0.874 177.649 176.870 -0.158 0.000 1.168 293 L CA -1.072 53.685 54.840 -0.137 0.000 0.817 293 L CB 0.865 42.790 42.059 -0.223 0.000 1.409 293 L HN 0.492 nan 8.230 nan 0.000 0.502 294 V N -0.629 119.166 119.914 -0.197 0.000 2.735 294 V HA 0.417 4.529 4.120 -0.013 0.000 0.310 294 V C 0.346 176.314 176.094 -0.210 0.000 1.061 294 V CA -0.341 61.884 62.300 -0.125 0.000 0.913 294 V CB 1.839 33.666 31.823 0.006 0.000 1.005 294 V HN 0.827 nan 8.190 nan 0.000 0.428 295 A N 2.522 125.293 122.820 -0.082 0.000 2.379 295 A HA 0.248 4.561 4.320 -0.013 0.000 0.236 295 A C 0.893 178.628 177.584 0.252 0.000 1.272 295 A CA 0.637 52.716 52.037 0.069 0.000 0.886 295 A CB -0.593 18.472 19.000 0.110 0.000 0.962 295 A HN 1.088 nan 8.150 nan 0.000 0.504 296 D N -0.419 120.092 120.400 0.186 0.000 3.321 296 D HA -0.258 4.375 4.640 -0.013 0.000 0.178 296 D C 1.103 177.513 176.300 0.183 0.000 1.208 296 D CA 2.398 56.553 54.000 0.259 0.000 1.074 296 D CB -0.982 40.011 40.800 0.322 0.000 0.560 296 D HN 0.642 nan 8.370 nan 0.000 0.618 297 S N -0.006 115.799 115.700 0.175 0.000 2.634 297 S HA 0.299 4.761 4.470 -0.013 0.000 0.221 297 S C 0.928 175.590 174.600 0.104 0.000 0.952 297 S CA -0.315 57.958 58.200 0.121 0.000 0.930 297 S CB -0.221 63.048 63.200 0.116 0.000 0.780 297 S HN 0.326 nan 8.310 nan 0.000 0.498 298 L N 3.475 124.770 121.223 0.120 0.000 2.410 298 L HA 0.278 4.610 4.340 -0.013 0.000 0.273 298 L C 0.983 177.883 176.870 0.050 0.000 1.152 298 L CA -0.438 54.434 54.840 0.054 0.000 0.855 298 L CB 0.738 42.835 42.059 0.063 0.000 1.129 298 L HN 0.343 nan 8.230 nan 0.000 0.463 299 S N 3.038 118.735 115.700 -0.004 0.000 2.587 299 S HA 0.143 4.606 4.470 -0.013 0.000 0.260 299 S C -1.854 172.763 174.600 0.029 0.000 1.353 299 S CA -0.972 57.230 58.200 0.003 0.000 0.995 299 S CB 0.308 63.499 63.200 -0.014 0.000 0.912 299 S HN 0.438 nan 8.310 nan 0.000 0.568 300 P HA -0.024 nan 4.420 nan 0.000 0.214 300 P C 1.689 179.030 177.300 0.068 0.000 1.162 300 P CA 1.888 65.017 63.100 0.048 0.000 0.879 300 P CB -0.343 31.378 31.700 0.035 0.000 0.786 301 A N -0.152 122.698 122.820 0.051 0.000 1.940 301 A HA -0.230 4.082 4.320 -0.013 0.000 0.219 301 A C 2.116 179.736 177.584 0.059 0.000 1.176 301 A CA 1.867 53.938 52.037 0.057 0.000 0.631 301 A CB -1.122 17.907 19.000 0.047 0.000 0.814 301 A HN 0.149 nan 8.150 nan 0.000 0.446 302 K N -0.363 120.037 120.400 0.001 0.000 2.228 302 K HA 0.012 4.325 4.320 -0.013 0.000 0.202 302 K C 2.271 178.894 176.600 0.038 0.000 1.051 302 K CA 1.004 57.249 56.287 -0.071 0.000 0.960 302 K CB -0.061 32.170 32.500 -0.449 0.000 0.743 302 K HN 0.413 nan 8.250 nan 0.000 0.458 303 S N 1.001 116.763 115.700 0.103 0.000 2.370 303 S HA -0.170 4.293 4.470 -0.013 0.000 0.226 303 S C 1.852 176.612 174.600 0.267 0.000 1.033 303 S CA 1.154 59.528 58.200 0.290 0.000 1.011 303 S CB -0.153 63.267 63.200 0.366 0.000 0.852 303 S HN 0.304 nan 8.310 nan 0.000 0.457 304 R N 0.882 121.490 120.500 0.180 0.000 2.080 304 R HA -0.101 4.231 4.340 -0.013 0.000 0.236 304 R C 2.067 178.445 176.300 0.129 0.000 1.137 304 R CA 1.602 57.793 56.100 0.151 0.000 0.943 304 R CB -0.367 30.003 30.300 0.117 0.000 0.846 304 R HN 0.301 nan 8.270 nan 0.000 0.431 305 I N 1.061 121.715 120.570 0.140 0.000 2.163 305 I HA -0.273 3.890 4.170 -0.013 0.000 0.243 305 I C 2.436 178.496 176.117 -0.095 0.000 1.085 305 I CA 0.962 62.327 61.300 0.108 0.000 1.347 305 I CB -1.137 36.995 38.000 0.221 0.000 1.044 305 I HN 0.312 nan 8.210 nan 0.000 0.408 306 L N 0.871 122.047 121.223 -0.079 0.000 2.017 306 L HA -0.183 4.149 4.340 -0.013 0.000 0.208 306 L C 2.344 179.060 176.870 -0.257 0.000 1.073 306 L CA 1.647 56.257 54.840 -0.383 0.000 0.745 306 L CB -0.928 40.809 42.059 -0.537 0.000 0.894 306 L HN 0.142 nan 8.230 nan 0.000 0.432 307 L N -0.169 121.093 121.223 0.065 0.000 2.046 307 L HA -0.205 4.128 4.340 -0.013 0.000 0.208 307 L C 2.556 179.478 176.870 0.087 0.000 1.077 307 L CA 2.504 57.480 54.840 0.227 0.000 0.747 307 L CB -0.752 41.505 42.059 0.330 0.000 0.896 307 L HN 0.593 nan 8.230 nan 0.000 0.432 308 M N -2.094 117.532 119.600 0.042 0.000 2.229 308 M HA -0.153 4.319 4.480 -0.013 0.000 0.264 308 M C 1.888 178.174 176.300 -0.024 0.000 1.063 308 M CA 1.827 57.150 55.300 0.039 0.000 1.114 308 M CB -0.368 32.275 32.600 0.072 0.000 1.387 308 M HN 0.301 nan 8.290 nan 0.000 0.420 309 L N 0.822 121.937 121.223 -0.179 0.000 2.072 309 L HA 0.006 4.339 4.340 -0.013 0.000 0.205 309 L C 3.027 179.793 176.870 -0.174 0.000 1.079 309 L CA 0.958 55.609 54.840 -0.315 0.000 0.752 309 L CB -0.846 40.748 42.059 -0.774 0.000 0.906 309 L HN 0.467 nan 8.230 nan 0.000 0.436 310 A N -0.006 122.723 122.820 -0.152 0.000 1.972 310 A HA -0.167 4.146 4.320 -0.013 0.000 0.219 310 A C 2.184 179.912 177.584 0.240 0.000 1.169 310 A CA 1.321 53.502 52.037 0.239 0.000 0.635 310 A CB -0.679 18.552 19.000 0.384 0.000 0.810 310 A HN 0.378 nan 8.150 nan 0.000 0.446 311 L N 0.133 121.438 121.223 0.137 0.000 2.456 311 L HA -0.114 4.218 4.340 -0.013 0.000 0.224 311 L C 2.769 179.698 176.870 0.099 0.000 1.148 311 L CA 1.451 56.361 54.840 0.118 0.000 0.825 311 L CB -0.420 41.696 42.059 0.094 0.000 0.937 311 L HN 0.680 nan 8.230 nan 0.000 0.450 312 T N -4.039 110.571 114.554 0.093 0.000 3.023 312 T HA -0.082 4.261 4.350 -0.013 0.000 0.266 312 T C 1.759 176.514 174.700 0.092 0.000 1.093 312 T CA 0.614 62.761 62.100 0.080 0.000 1.129 312 T CB 0.088 68.993 68.868 0.062 0.000 0.899 312 T HN 0.270 nan 8.240 nan 0.000 0.491 313 K N 0.019 120.501 120.400 0.136 0.000 2.262 313 K HA 0.231 4.543 4.320 -0.013 0.000 0.200 313 K C 0.805 177.479 176.600 0.123 0.000 1.058 313 K CA 0.612 56.977 56.287 0.130 0.000 0.974 313 K CB 0.571 33.176 32.500 0.176 0.000 0.910 313 K HN 0.341 nan 8.250 nan 0.000 0.484 314 T N -1.519 113.126 114.554 0.152 0.000 2.840 314 T HA 0.130 4.472 4.350 -0.013 0.000 0.317 314 T C -0.608 174.152 174.700 0.099 0.000 1.401 314 T CA -0.472 61.694 62.100 0.109 0.000 1.028 314 T CB 2.043 70.968 68.868 0.096 0.000 1.317 314 T HN -0.061 nan 8.240 nan 0.000 0.495 315 T N 2.110 116.702 114.554 0.063 0.000 3.084 315 T HA 0.294 4.636 4.350 -0.013 0.000 0.270 315 T C 0.239 174.959 174.700 0.033 0.000 1.008 315 T CA -0.336 61.796 62.100 0.055 0.000 0.900 315 T CB -0.463 68.433 68.868 0.046 0.000 1.084 315 T HN 0.539 nan 8.240 nan 0.000 0.538 316 N N 2.451 121.162 118.700 0.018 0.000 2.405 316 N HA 0.132 4.865 4.740 -0.013 0.000 0.260 316 N C -1.962 173.535 175.510 -0.021 0.000 1.152 316 N CA -1.499 51.548 53.050 -0.006 0.000 0.948 316 N CB 1.885 40.360 38.487 -0.020 0.000 1.111 316 N HN 0.087 nan 8.380 nan 0.000 0.485 317 P HA -0.138 nan 4.420 nan 0.000 0.215 317 P C 0.883 178.163 177.300 -0.032 0.000 1.157 317 P CA 1.586 64.675 63.100 -0.018 0.000 0.874 317 P CB 0.147 31.838 31.700 -0.015 0.000 0.790 318 A N -0.967 121.833 122.820 -0.032 0.000 1.972 318 A HA -0.126 4.186 4.320 -0.013 0.000 0.219 318 A C 2.290 179.834 177.584 -0.068 0.000 1.169 318 A CA 1.685 53.704 52.037 -0.029 0.000 0.635 318 A CB -1.558 17.431 19.000 -0.018 0.000 0.810 318 A HN 0.060 nan 8.150 nan 0.000 0.446 319 V N 0.067 119.903 119.914 -0.131 0.000 2.346 319 V HA -0.184 3.929 4.120 -0.013 0.000 0.244 319 V C 2.384 178.173 176.094 -0.507 0.000 1.037 319 V CA 1.652 63.773 62.300 -0.298 0.000 1.029 319 V CB -0.666 30.981 31.823 -0.294 0.000 0.663 319 V HN 0.557 nan 8.190 nan 0.000 0.454 320 I N 0.117 120.514 120.570 -0.289 0.000 2.163 320 I HA -0.333 3.829 4.170 -0.013 0.000 0.243 320 I C 2.689 178.868 176.117 0.104 0.000 1.085 320 I CA 1.901 63.162 61.300 -0.065 0.000 1.347 320 I CB -0.457 37.606 38.000 0.105 0.000 1.044 320 I HN 0.349 nan 8.210 nan 0.000 0.408 321 Q N 1.293 121.103 119.800 0.017 0.000 2.077 321 Q HA -0.303 4.030 4.340 -0.013 0.000 0.206 321 Q C 1.690 177.740 176.000 0.083 0.000 0.989 321 Q CA 2.414 58.228 55.803 0.018 0.000 0.853 321 Q CB -0.360 28.381 28.738 0.005 0.000 0.907 321 Q HN 0.505 nan 8.270 nan 0.000 0.418 322 D N -1.671 118.781 120.400 0.087 0.000 2.117 322 D HA -0.162 4.471 4.640 -0.013 0.000 0.198 322 D C 1.485 177.985 176.300 0.334 0.000 0.982 322 D CA 1.183 55.296 54.000 0.188 0.000 0.828 322 D CB -0.186 40.680 40.800 0.111 0.000 0.967 322 D HN 0.494 nan 8.370 nan 0.000 0.464 323 Y N -0.947 119.530 120.300 0.295 0.000 2.102 323 Y HA -0.291 4.247 4.550 -0.021 0.000 0.280 323 Y C 2.037 178.118 175.900 0.302 0.000 1.178 323 Y CA 0.454 58.780 58.100 0.377 0.000 1.146 323 Y CB -0.332 38.307 38.460 0.297 0.000 0.968 323 Y HN 0.035 nan 8.280 nan 0.000 0.504 324 F N -1.028 119.072 119.950 0.250 0.000 2.333 324 F HA -0.217 4.302 4.527 -0.013 0.000 0.300 324 F C 2.172 177.982 175.800 0.018 0.000 1.083 324 F CA 1.244 59.289 58.000 0.075 0.000 1.395 324 F CB -0.264 38.681 39.000 -0.092 0.000 1.056 324 F HN 0.232 nan 8.300 nan 0.000 0.529 325 H N -1.914 117.364 119.070 0.347 0.000 2.520 325 H HA 0.313 4.860 4.556 -0.014 0.000 0.279 325 H C 2.161 177.598 175.328 0.181 0.000 0.990 325 H CA 0.963 57.148 56.048 0.229 0.000 1.288 325 H CB -0.261 29.604 29.762 0.172 0.000 1.446 325 H HN 0.243 nan 8.280 nan 0.000 0.538 326 A N 0.076 123.081 122.820 0.308 0.000 1.956 326 A HA 0.094 4.406 4.320 -0.013 0.000 0.212 326 A C 0.457 178.043 177.584 0.003 0.000 1.188 326 A CA 0.295 52.410 52.037 0.128 0.000 0.675 326 A CB -0.070 18.983 19.000 0.088 0.000 0.845 326 A HN 0.130 nan 8.150 nan 0.000 0.455 327 Y N 0.000 120.387 120.300 0.145 0.000 2.660 327 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 327 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 327 Y CB 0.000 38.508 38.460 0.080 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758