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 2yv5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKKELKRGL VVDREAQMIG VYLFEDGKTY RGIPRGKVLK KTKIYAGDYV DATA SEQUENCE WGEVVDPNTF AIEEVEERKN LLIRPKVANV DRVIIVETLK MPEFNNYLLD DATA SEQUENCE NMLVVYEYFK VEPVIVFNKI DLLNEEEKKE LERWISIYRD AGYDVLKVSA DATA SEQUENCE KTGEGIDELV DYLEGFICIL AGPSGVGKSS ILSRLTGEEL RTQEVXXXXX DATA SEQUENCE XXXXTTTGVR LIPFGKGSFV GDTPGFSKVE ATMFVKPREV RNYFREFLRY DATA SEQUENCE QCKYPDCTHT NEPGCAVKEA VKNGEIScER YKSYLKIIKV YLEEIKELcR DATA SEQUENCE ED 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 G N 1.505 110.297 108.800 -0.013 0.000 2.939 2 G HA2 0.243 4.203 3.960 0.001 0.000 0.216 2 G HA3 0.243 4.203 3.960 0.001 0.000 0.216 2 G C 0.273 175.162 174.900 -0.018 0.000 1.125 2 G CA -0.093 44.998 45.100 -0.015 0.000 0.766 2 G HN 0.125 nan 8.290 nan 0.000 0.541 3 K N 1.270 121.659 120.400 -0.018 0.000 2.143 3 K HA 0.389 4.710 4.320 0.001 0.000 0.272 3 K C -0.222 176.367 176.600 -0.019 0.000 1.001 3 K CA -0.321 55.954 56.287 -0.021 0.000 0.915 3 K CB 1.692 34.179 32.500 -0.023 0.000 1.047 3 K HN 0.007 nan 8.250 nan 0.000 0.458 4 K N 1.413 121.800 120.400 -0.021 0.000 2.107 4 K HA 0.087 4.407 4.320 0.001 0.000 0.251 4 K C 0.045 176.641 176.600 -0.007 0.000 1.012 4 K CA -0.447 55.827 56.287 -0.021 0.000 0.920 4 K CB 0.614 33.096 32.500 -0.031 0.000 1.033 4 K HN 0.407 nan 8.250 nan 0.000 0.478 5 E N 2.512 122.709 120.200 -0.005 0.000 1.892 5 E HA 0.061 4.412 4.350 0.001 0.000 0.271 5 E C -0.507 176.124 176.600 0.052 0.000 1.146 5 E CA -0.065 56.348 56.400 0.021 0.000 1.096 5 E CB -0.109 29.596 29.700 0.009 0.000 1.155 5 E HN 0.305 nan 8.360 nan 0.000 0.458 6 L N 2.346 123.627 121.223 0.097 0.000 2.410 6 L HA 0.179 4.520 4.340 0.001 0.000 0.273 6 L C 0.704 177.821 176.870 0.412 0.000 1.152 6 L CA 0.529 55.505 54.840 0.227 0.000 0.855 6 L CB 0.334 42.527 42.059 0.223 0.000 1.129 6 L HN 0.024 nan 8.230 nan 0.000 0.463 7 K N 3.250 123.899 120.400 0.415 0.000 2.385 7 K HA 0.525 4.845 4.320 0.001 0.000 0.248 7 K C -0.860 175.768 176.600 0.047 0.000 0.955 7 K CA -1.014 55.456 56.287 0.306 0.000 0.816 7 K CB 2.770 35.386 32.500 0.193 0.000 1.250 7 K HN 0.427 nan 8.250 nan 0.000 0.434 8 R N 0.386 120.620 120.500 -0.443 0.000 2.428 8 R HA 0.504 4.844 4.340 0.001 0.000 0.294 8 R C -0.523 175.609 176.300 -0.280 0.000 1.000 8 R CA -0.238 55.385 56.100 -0.795 0.000 0.960 8 R CB 1.230 30.883 30.300 -1.078 0.000 1.076 8 R HN 0.855 nan 8.270 nan 0.000 0.475 9 G N 2.198 110.775 108.800 -0.372 0.000 2.766 9 G HA2 0.511 4.472 3.960 0.001 0.000 0.288 9 G HA3 0.511 4.472 3.960 0.001 0.000 0.288 9 G C -2.143 172.438 174.900 -0.531 0.000 1.408 9 G CA -0.622 44.088 45.100 -0.651 0.000 0.852 9 G HN 0.463 nan 8.290 nan 0.000 0.487 10 L N 0.403 121.183 121.223 -0.738 0.000 2.385 10 L HA 0.665 5.006 4.340 0.001 0.000 0.273 10 L C -0.398 176.175 176.870 -0.495 0.000 0.990 10 L CA -0.775 53.672 54.840 -0.656 0.000 0.821 10 L CB 2.165 43.691 42.059 -0.888 0.000 1.279 10 L HN 0.335 nan 8.230 nan 0.000 0.412 11 V N 6.146 125.834 119.914 -0.377 0.000 2.421 11 V HA 0.097 4.218 4.120 0.001 0.000 0.271 11 V C 1.081 177.022 176.094 -0.256 0.000 1.031 11 V CA 0.485 62.635 62.300 -0.249 0.000 1.032 11 V CB 0.848 32.579 31.823 -0.154 0.000 1.009 11 V HN 0.732 nan 8.190 nan 0.000 0.477 12 V N 0.210 120.000 119.914 -0.207 0.000 3.661 12 V HA 0.432 4.553 4.120 0.001 0.000 0.271 12 V C 0.189 176.233 176.094 -0.083 0.000 1.315 12 V CA 0.266 62.466 62.300 -0.168 0.000 1.072 12 V CB 0.268 32.006 31.823 -0.141 0.000 0.830 12 V HN 0.722 nan 8.190 nan 0.000 0.443 13 D N 1.279 121.639 120.400 -0.067 0.000 2.863 13 D HA 0.635 5.276 4.640 0.001 0.000 0.245 13 D C -1.080 175.201 176.300 -0.031 0.000 1.211 13 D CA -0.140 53.838 54.000 -0.037 0.000 0.888 13 D CB 2.775 43.561 40.800 -0.024 0.000 1.483 13 D HN 0.171 nan 8.370 nan 0.000 0.533 14 R N 1.535 122.024 120.500 -0.017 0.000 2.631 14 R HA 0.300 4.640 4.340 0.001 0.000 0.289 14 R C -1.500 174.802 176.300 0.003 0.000 1.303 14 R CA -0.290 55.807 56.100 -0.006 0.000 0.989 14 R CB 0.963 31.269 30.300 0.010 0.000 1.208 14 R HN 0.409 nan 8.270 nan 0.000 0.461 15 E N 2.751 122.951 120.200 0.001 0.000 2.256 15 E HA 0.547 4.897 4.350 0.001 0.000 0.268 15 E C 0.250 176.852 176.600 0.004 0.000 0.877 15 E CA 0.023 56.425 56.400 0.004 0.000 0.757 15 E CB 1.574 31.275 29.700 0.000 0.000 1.183 15 E HN 0.658 nan 8.360 nan 0.000 0.418 16 A N 3.646 126.471 122.820 0.008 0.000 2.640 16 A HA -0.444 3.877 4.320 0.001 0.000 0.338 16 A C 1.412 178.997 177.584 0.002 0.000 4.514 16 A CA 2.851 54.893 52.037 0.007 0.000 0.984 16 A CB -1.213 17.791 19.000 0.007 0.000 0.893 16 A HN 0.803 nan 8.150 nan 0.000 0.482 17 Q N -1.164 118.637 119.800 0.001 0.000 2.392 17 Q HA 0.384 4.724 4.340 0.001 0.000 0.219 17 Q C 0.535 176.534 176.000 -0.002 0.000 0.895 17 Q CA 0.273 56.076 55.803 -0.001 0.000 0.929 17 Q CB 0.273 29.012 28.738 0.001 0.000 1.077 17 Q HN 0.833 nan 8.270 nan 0.000 0.532 18 M N 1.138 120.737 119.600 -0.001 0.000 2.288 18 M HA 0.399 4.880 4.480 0.001 0.000 0.334 18 M C -0.467 175.830 176.300 -0.004 0.000 1.150 18 M CA -0.026 55.274 55.300 0.000 0.000 1.118 18 M CB 1.282 33.883 32.600 0.001 0.000 1.501 18 M HN -0.072 nan 8.290 nan 0.000 0.462 19 I N 0.948 121.518 120.570 0.000 0.000 2.499 19 I HA 0.526 4.697 4.170 0.001 0.000 0.288 19 I C -0.024 176.090 176.117 -0.005 0.000 1.048 19 I CA -0.661 60.634 61.300 -0.008 0.000 1.062 19 I CB 2.090 40.089 38.000 -0.002 0.000 1.238 19 I HN 0.830 nan 8.210 nan 0.000 0.426 20 G N 5.497 114.280 108.800 -0.027 0.000 2.368 20 G HA2 0.615 4.576 3.960 0.001 0.000 0.320 20 G HA3 0.615 4.576 3.960 0.001 0.000 0.320 20 G C -0.929 173.925 174.900 -0.077 0.000 1.158 20 G CA -0.370 44.712 45.100 -0.030 0.000 0.912 20 G HN 0.321 nan 8.290 nan 0.000 0.456 21 V N 2.970 122.827 119.914 -0.095 0.000 2.409 21 V HA 0.250 4.371 4.120 0.001 0.000 0.291 21 V C -0.902 175.062 176.094 -0.217 0.000 1.020 21 V CA -0.955 61.199 62.300 -0.244 0.000 0.848 21 V CB 1.344 32.884 31.823 -0.472 0.000 0.990 21 V HN 0.720 nan 8.190 nan 0.000 0.430 22 Y N 5.685 125.735 120.300 -0.417 0.000 2.404 22 Y HA 0.536 5.087 4.550 0.001 0.000 0.344 22 Y C -0.295 175.254 175.900 -0.585 0.000 0.995 22 Y CA -0.490 57.382 58.100 -0.380 0.000 1.201 22 Y CB 1.178 39.393 38.460 -0.407 0.000 1.151 22 Y HN 0.615 nan 8.280 nan 0.000 0.517 23 L N 7.582 128.427 121.223 -0.630 0.000 2.278 23 L HA 0.231 4.571 4.340 0.001 0.000 0.287 23 L C -0.071 176.483 176.870 -0.526 0.000 1.072 23 L CA 0.237 54.734 54.840 -0.572 0.000 0.819 23 L CB -0.020 41.830 42.059 -0.348 0.000 1.176 23 L HN 0.739 nan 8.230 nan 0.000 0.435 24 F N 1.572 121.433 119.950 -0.150 0.000 2.171 24 F HA -0.176 4.351 4.527 0.001 0.000 0.300 24 F C 2.180 177.954 175.800 -0.043 0.000 1.090 24 F CA 1.581 59.578 58.000 -0.006 0.000 1.293 24 F CB -0.432 38.602 39.000 0.056 0.000 1.013 24 F HN 0.736 nan 8.300 nan 0.000 0.486 25 E N 0.396 120.656 120.200 0.100 0.000 2.118 25 E HA -0.263 4.088 4.350 0.001 0.000 0.195 25 E C 1.091 177.709 176.600 0.029 0.000 0.992 25 E CA 1.793 58.232 56.400 0.066 0.000 0.804 25 E CB -0.090 29.638 29.700 0.047 0.000 0.741 25 E HN 0.530 nan 8.360 nan 0.000 0.458 26 D N -2.622 117.761 120.400 -0.028 0.000 2.520 26 D HA 0.130 4.770 4.640 0.001 0.000 0.223 26 D C 1.069 177.301 176.300 -0.115 0.000 1.186 26 D CA 0.532 54.512 54.000 -0.032 0.000 0.821 26 D CB 0.345 41.154 40.800 0.016 0.000 1.072 26 D HN 0.253 nan 8.370 nan 0.000 0.518 27 G N 0.649 109.268 108.800 -0.300 0.000 2.166 27 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 27 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 27 G C 0.098 174.684 174.900 -0.525 0.000 0.986 27 G CA 0.519 45.289 45.100 -0.550 0.000 0.683 27 G HN 0.468 nan 8.290 nan 0.000 0.527 28 K N 0.169 120.345 120.400 -0.372 0.000 2.098 28 K HA 0.568 4.888 4.320 0.001 0.000 0.258 28 K C -0.046 176.395 176.600 -0.265 0.000 0.973 28 K CA -0.321 55.807 56.287 -0.265 0.000 0.898 28 K CB 1.086 33.432 32.500 -0.257 0.000 1.057 28 K HN 0.070 nan 8.250 nan 0.000 0.447 29 T N 2.068 116.480 114.554 -0.236 0.000 2.767 29 T HA 0.350 4.700 4.350 0.001 0.000 0.284 29 T C -0.929 173.624 174.700 -0.244 0.000 0.973 29 T CA -0.424 61.602 62.100 -0.124 0.000 0.996 29 T CB 0.183 69.032 68.868 -0.031 0.000 0.927 29 T HN 0.275 nan 8.240 nan 0.000 0.456 30 Y N 0.941 121.165 120.300 -0.127 0.000 2.528 30 Y HA 0.543 5.094 4.550 0.001 0.000 0.335 30 Y C 0.678 176.561 175.900 -0.029 0.000 1.093 30 Y CA -1.473 56.593 58.100 -0.057 0.000 1.134 30 Y CB 1.358 39.808 38.460 -0.016 0.000 1.253 30 Y HN 0.448 nan 8.280 nan 0.000 0.478 31 R N 1.002 121.598 120.500 0.160 0.000 2.316 31 R HA 0.418 4.758 4.340 0.001 0.000 0.314 31 R C -0.110 176.286 176.300 0.160 0.000 1.069 31 R CA -0.191 55.973 56.100 0.107 0.000 0.959 31 R CB 0.186 30.529 30.300 0.072 0.000 0.987 31 R HN 0.889 nan 8.270 nan 0.000 0.446 32 G N 5.072 113.946 108.800 0.124 0.000 2.353 32 G HA2 0.439 4.400 3.960 0.001 0.000 0.284 32 G HA3 0.439 4.400 3.960 0.001 0.000 0.284 32 G C -0.588 174.379 174.900 0.112 0.000 1.172 32 G CA -0.567 44.634 45.100 0.168 0.000 0.854 32 G HN 0.518 nan 8.290 nan 0.000 0.485 33 I N 3.347 123.983 120.570 0.110 0.000 2.439 33 I HA 0.276 4.447 4.170 0.001 0.000 0.283 33 I C -2.413 173.723 176.117 0.033 0.000 1.023 33 I CA -2.795 58.536 61.300 0.051 0.000 1.100 33 I CB 1.768 39.787 38.000 0.032 0.000 1.238 33 I HN 0.211 nan 8.210 nan 0.000 0.445 34 P HA 0.220 nan 4.420 nan 0.000 0.268 34 P C -0.313 176.987 177.300 0.000 0.000 1.205 34 P CA -0.157 62.953 63.100 0.016 0.000 0.771 34 P CB 0.645 32.350 31.700 0.008 0.000 0.858 35 R N 2.373 122.870 120.500 -0.005 0.000 2.412 35 R HA 0.630 4.971 4.340 0.001 0.000 0.304 35 R C -0.376 175.920 176.300 -0.008 0.000 1.066 35 R CA -0.283 55.808 56.100 -0.015 0.000 0.923 35 R CB 0.955 31.235 30.300 -0.034 0.000 1.156 35 R HN 0.855 nan 8.270 nan 0.000 0.513 36 G N 1.547 110.344 108.800 -0.005 0.000 2.326 36 G HA2 -0.109 3.851 3.960 0.001 0.000 0.413 36 G HA3 -0.109 3.851 3.960 0.001 0.000 0.413 36 G C -0.229 174.671 174.900 -0.001 0.000 1.444 36 G CA -0.815 44.284 45.100 -0.003 0.000 1.002 36 G HN 0.438 nan 8.290 nan 0.000 0.649 37 K N -0.336 120.064 120.400 0.000 0.000 2.137 37 K HA 0.136 4.457 4.320 0.001 0.000 0.202 37 K C 2.510 179.112 176.600 0.003 0.000 1.052 37 K CA 1.224 57.512 56.287 0.001 0.000 0.961 37 K CB -0.017 32.483 32.500 0.001 0.000 0.741 37 K HN 0.259 nan 8.250 nan 0.000 0.452 38 V N 2.018 121.935 119.914 0.005 0.000 2.515 38 V HA -0.157 3.963 4.120 0.001 0.000 0.250 38 V C 1.637 177.734 176.094 0.006 0.000 1.058 38 V CA 1.144 63.448 62.300 0.008 0.000 1.064 38 V CB -0.331 31.499 31.823 0.011 0.000 0.675 38 V HN 0.323 nan 8.190 nan 0.000 0.461 39 L N 0.902 122.128 121.223 0.005 0.000 3.168 39 L HA 0.035 4.376 4.340 0.001 0.000 0.253 39 L C 1.110 177.976 176.870 -0.007 0.000 1.384 39 L CA 0.882 55.723 54.840 0.002 0.000 1.131 39 L CB -0.530 41.533 42.059 0.007 0.000 1.552 39 L HN 0.289 nan 8.230 nan 0.000 0.431 40 K N 0.181 120.575 120.400 -0.010 0.000 3.118 40 K HA 0.121 4.442 4.320 0.001 0.000 0.157 40 K C 0.034 176.626 176.600 -0.013 0.000 1.043 40 K CA 0.036 56.314 56.287 -0.015 0.000 1.073 40 K CB 0.388 32.883 32.500 -0.009 0.000 0.685 40 K HN 0.082 nan 8.250 nan 0.000 0.390 41 K N -0.382 120.011 120.400 -0.012 0.000 2.598 41 K HA 0.092 4.412 4.320 0.001 0.000 0.185 41 K C -0.650 175.947 176.600 -0.005 0.000 1.458 41 K CA -0.127 56.158 56.287 -0.004 0.000 1.079 41 K CB 1.777 34.280 32.500 0.005 0.000 1.253 41 K HN -0.126 nan 8.250 nan 0.000 0.592 42 T N 2.680 117.223 114.554 -0.019 0.000 2.770 42 T HA 0.268 4.619 4.350 0.001 0.000 0.297 42 T C -0.427 174.225 174.700 -0.079 0.000 0.997 42 T CA -0.334 61.752 62.100 -0.023 0.000 0.949 42 T CB 1.011 69.874 68.868 -0.010 0.000 0.941 42 T HN -0.052 nan 8.240 nan 0.000 0.457 43 K N 3.706 124.031 120.400 -0.125 0.000 2.249 43 K HA 0.475 4.795 4.320 0.001 0.000 0.280 43 K C -0.355 175.949 176.600 -0.494 0.000 1.033 43 K CA -0.385 55.703 56.287 -0.331 0.000 0.946 43 K CB 1.328 33.609 32.500 -0.365 0.000 1.005 43 K HN 0.518 nan 8.250 nan 0.000 0.469 44 I N 3.755 124.009 120.570 -0.527 0.000 2.406 44 I HA 0.291 4.462 4.170 0.001 0.000 0.290 44 I C -0.846 174.982 176.117 -0.481 0.000 0.999 44 I CA -0.892 60.181 61.300 -0.379 0.000 1.124 44 I CB 0.746 38.649 38.000 -0.160 0.000 1.289 44 I HN 0.471 nan 8.210 nan 0.000 0.441 45 Y N 3.488 123.779 120.300 -0.014 0.000 2.630 45 Y HA 0.689 5.240 4.550 0.001 0.000 0.337 45 Y C 0.572 176.433 175.900 -0.065 0.000 1.051 45 Y CA -1.170 56.911 58.100 -0.032 0.000 1.121 45 Y CB 1.118 39.563 38.460 -0.025 0.000 1.299 45 Y HN 0.561 nan 8.280 nan 0.000 0.498 46 A N 0.392 123.277 122.820 0.109 0.000 2.531 46 A HA 0.412 4.732 4.320 0.001 0.000 0.236 46 A C 1.340 178.899 177.584 -0.042 0.000 1.062 46 A CA 0.981 53.008 52.037 -0.017 0.000 0.760 46 A CB -1.086 17.897 19.000 -0.030 0.000 0.995 46 A HN 1.614 nan 8.150 nan 0.000 0.501 47 G N 1.299 110.007 108.800 -0.154 0.000 2.241 47 G HA2 -0.188 3.772 3.960 0.001 0.000 0.244 47 G HA3 -0.188 3.772 3.960 0.001 0.000 0.244 47 G C 0.037 174.807 174.900 -0.216 0.000 0.998 47 G CA 0.310 45.292 45.100 -0.197 0.000 0.621 47 G HN 0.829 nan 8.290 nan 0.000 0.519 48 D N 0.301 120.633 120.400 -0.114 0.000 2.382 48 D HA 0.469 5.109 4.640 0.001 0.000 0.245 48 D C 0.012 176.221 176.300 -0.152 0.000 1.120 48 D CA 0.203 54.187 54.000 -0.028 0.000 0.890 48 D CB 0.402 41.227 40.800 0.043 0.000 1.201 48 D HN 0.269 nan 8.370 nan 0.000 0.433 49 Y N 0.471 120.786 120.300 0.024 0.000 2.323 49 Y HA 0.341 4.892 4.550 0.001 0.000 0.331 49 Y C 0.692 176.602 175.900 0.017 0.000 1.092 49 Y CA -0.598 57.509 58.100 0.011 0.000 1.150 49 Y CB 1.325 39.819 38.460 0.056 0.000 1.200 49 Y HN 0.062 nan 8.280 nan 0.000 0.472 50 V N -1.024 118.929 119.914 0.064 0.000 3.102 50 V HA 0.661 4.781 4.120 0.001 0.000 0.312 50 V C -1.583 174.510 176.094 -0.003 0.000 1.135 50 V CA -1.506 60.859 62.300 0.108 0.000 1.022 50 V CB 2.031 33.928 31.823 0.124 0.000 1.056 50 V HN 0.735 nan 8.190 nan 0.000 0.436 51 W N 0.489 121.938 121.300 0.248 0.000 2.785 51 W HA 0.901 5.562 4.660 0.002 0.000 0.333 51 W C 0.344 176.976 176.519 0.189 0.000 1.062 51 W CA 0.366 57.859 57.345 0.247 0.000 1.233 51 W CB 2.519 32.059 29.460 0.133 0.000 1.413 51 W HN 1.199 nan 8.180 nan 0.000 0.489 52 G N 0.862 109.830 108.800 0.279 0.000 2.490 52 G HA2 0.525 4.485 3.960 0.001 0.000 0.308 52 G HA3 0.525 4.485 3.960 0.001 0.000 0.308 52 G C -1.754 172.793 174.900 -0.588 0.000 1.286 52 G CA -0.918 43.941 45.100 -0.401 0.000 0.825 52 G HN 0.303 nan 8.290 nan 0.000 0.479 53 E N -0.599 119.106 120.200 -0.826 0.000 2.222 53 E HA 0.512 4.863 4.350 0.001 0.000 0.267 53 E C -0.826 175.459 176.600 -0.526 0.000 0.884 53 E CA -0.796 55.315 56.400 -0.482 0.000 0.764 53 E CB 3.064 32.612 29.700 -0.252 0.000 1.169 53 E HN 0.230 nan 8.360 nan 0.000 0.413 54 V N 3.301 123.068 119.914 -0.245 0.000 2.508 54 V HA -0.022 4.098 4.120 0.001 0.000 0.281 54 V C 0.928 176.972 176.094 -0.082 0.000 1.041 54 V CA 0.207 62.419 62.300 -0.147 0.000 1.016 54 V CB 1.184 32.938 31.823 -0.115 0.000 0.984 54 V HN 0.629 nan 8.190 nan 0.000 0.478 55 V N 3.445 123.341 119.914 -0.031 0.000 2.949 55 V HA 0.163 4.284 4.120 0.001 0.000 0.245 55 V C 0.293 176.409 176.094 0.036 0.000 1.086 55 V CA 1.145 63.440 62.300 -0.009 0.000 1.097 55 V CB -0.154 31.663 31.823 -0.011 0.000 0.762 55 V HN 1.149 nan 8.190 nan 0.000 0.470 56 D N -3.410 117.044 120.400 0.091 0.000 2.710 56 D HA 0.243 4.883 4.640 0.001 0.000 0.276 56 D C -2.701 173.705 176.300 0.177 0.000 1.267 56 D CA -1.344 52.716 54.000 0.100 0.000 0.772 56 D CB 0.711 41.550 40.800 0.066 0.000 1.299 56 D HN -0.230 nan 8.370 nan 0.000 0.421 57 P HA -0.107 nan 4.420 nan 0.000 0.219 57 P C -0.195 177.116 177.300 0.017 0.000 1.145 57 P CA 1.444 64.603 63.100 0.099 0.000 0.813 57 P CB -0.024 31.691 31.700 0.025 0.000 0.771 58 N N -3.604 115.138 118.700 0.070 0.000 2.160 58 N HA 0.089 4.830 4.740 0.001 0.000 0.226 58 N C -0.671 174.941 175.510 0.171 0.000 1.256 58 N CA 0.074 53.124 53.050 0.001 0.000 0.890 58 N CB 0.764 39.235 38.487 -0.027 0.000 1.116 58 N HN -0.083 nan 8.380 nan 0.000 0.517 59 T N 0.107 114.856 114.554 0.325 0.000 2.886 59 T HA 0.404 4.754 4.350 0.001 0.000 0.292 59 T C -1.727 173.153 174.700 0.300 0.000 1.012 59 T CA -0.530 61.739 62.100 0.281 0.000 0.982 59 T CB 1.611 70.561 68.868 0.136 0.000 1.018 59 T HN 0.051 nan 8.240 nan 0.000 0.451 60 F N 2.719 122.706 119.950 0.061 0.000 2.507 60 F HA 0.675 5.203 4.527 0.002 0.000 0.328 60 F C -0.303 175.474 175.800 -0.039 0.000 1.136 60 F CA -0.852 57.100 58.000 -0.079 0.000 0.930 60 F CB 0.882 39.777 39.000 -0.174 0.000 1.166 60 F HN 0.690 nan 8.300 nan 0.000 0.436 61 A N 7.838 130.398 122.820 -0.435 0.000 2.302 61 A HA 0.520 4.840 4.320 0.001 0.000 0.295 61 A C -0.326 177.000 177.584 -0.431 0.000 1.235 61 A CA -0.495 51.364 52.037 -0.297 0.000 0.876 61 A CB -0.286 18.578 19.000 -0.228 0.000 1.133 61 A HN 0.759 nan 8.150 nan 0.000 0.533 62 I N 3.036 123.542 120.570 -0.107 0.000 2.379 62 I HA 0.113 4.284 4.170 0.001 0.000 0.290 62 I C 0.795 176.914 176.117 0.002 0.000 1.063 62 I CA -0.067 61.249 61.300 0.027 0.000 1.351 62 I CB 0.850 38.945 38.000 0.158 0.000 1.410 62 I HN 0.742 nan 8.210 nan 0.000 0.505 63 E N 5.288 125.499 120.200 0.018 0.000 2.251 63 E HA 0.108 4.459 4.350 0.001 0.000 0.194 63 E C -0.079 176.572 176.600 0.085 0.000 0.964 63 E CA 0.649 57.069 56.400 0.033 0.000 0.868 63 E CB 0.583 30.294 29.700 0.019 0.000 0.828 63 E HN 0.691 nan 8.360 nan 0.000 0.481 64 E N -0.122 120.176 120.200 0.163 0.000 2.413 64 E HA 0.512 4.862 4.350 0.001 0.000 0.277 64 E C -1.107 175.628 176.600 0.225 0.000 0.958 64 E CA -0.664 55.843 56.400 0.178 0.000 0.779 64 E CB 2.721 32.539 29.700 0.197 0.000 1.278 64 E HN -0.248 nan 8.360 nan 0.000 0.456 65 V N 1.606 121.629 119.914 0.181 0.000 2.487 65 V HA 0.200 4.321 4.120 0.001 0.000 0.298 65 V C -0.188 176.025 176.094 0.199 0.000 1.028 65 V CA -0.796 61.612 62.300 0.179 0.000 0.860 65 V CB 1.557 33.447 31.823 0.112 0.000 0.991 65 V HN 0.596 nan 8.190 nan 0.000 0.427 66 E N 2.455 122.806 120.200 0.252 0.000 2.390 66 E HA 0.157 4.508 4.350 0.001 0.000 0.261 66 E C 0.031 176.735 176.600 0.173 0.000 1.076 66 E CA -0.265 56.274 56.400 0.232 0.000 0.905 66 E CB 1.209 31.071 29.700 0.271 0.000 0.984 66 E HN 0.720 nan 8.360 nan 0.000 0.427 67 E N 2.327 122.605 120.200 0.130 0.000 2.414 67 E HA -0.049 4.301 4.350 0.001 0.000 0.263 67 E C -0.361 176.310 176.600 0.117 0.000 1.000 67 E CA -0.216 56.248 56.400 0.106 0.000 0.914 67 E CB 0.532 30.278 29.700 0.076 0.000 0.948 67 E HN 0.326 nan 8.360 nan 0.000 0.444 68 R N 3.157 123.730 120.500 0.120 0.000 2.457 68 R HA 0.234 4.575 4.340 0.001 0.000 0.284 68 R C 0.617 176.969 176.300 0.086 0.000 1.024 68 R CA -0.650 55.524 56.100 0.125 0.000 1.025 68 R CB 0.992 31.376 30.300 0.139 0.000 1.063 68 R HN 0.536 nan 8.270 nan 0.000 0.493 69 K N 0.485 120.931 120.400 0.077 0.000 2.356 69 K HA 0.035 4.356 4.320 0.001 0.000 0.195 69 K C -0.495 176.130 176.600 0.041 0.000 1.037 69 K CA 0.302 56.619 56.287 0.049 0.000 1.014 69 K CB -0.078 32.444 32.500 0.037 0.000 0.815 69 K HN 0.798 nan 8.250 nan 0.000 0.507 70 N N -0.158 118.570 118.700 0.046 0.000 3.185 70 N HA 0.337 5.078 4.740 0.001 0.000 0.238 70 N C -2.042 173.482 175.510 0.025 0.000 1.451 70 N CA -1.059 52.014 53.050 0.039 0.000 0.888 70 N CB 1.245 39.756 38.487 0.041 0.000 1.413 70 N HN 0.037 nan 8.380 nan 0.000 0.511 71 L N -0.003 121.231 121.223 0.018 0.000 2.596 71 L HA 0.549 4.889 4.340 0.001 0.000 0.265 71 L C -1.764 175.057 176.870 -0.081 0.000 0.962 71 L CA -0.384 54.418 54.840 -0.064 0.000 0.891 71 L CB 1.171 43.170 42.059 -0.100 0.000 1.248 71 L HN 0.721 nan 8.230 nan 0.000 0.410 72 L N 4.830 125.934 121.223 -0.198 0.000 2.439 72 L HA 0.409 4.749 4.340 0.001 0.000 0.261 72 L C 1.319 177.959 176.870 -0.384 0.000 1.153 72 L CA -0.332 54.274 54.840 -0.391 0.000 0.808 72 L CB 1.277 43.108 42.059 -0.380 0.000 1.126 72 L HN 0.769 nan 8.230 nan 0.000 0.460 73 I N -1.299 118.967 120.570 -0.507 0.000 4.018 73 I HA 0.299 4.470 4.170 0.001 0.000 0.337 73 I C 0.551 176.515 176.117 -0.255 0.000 1.327 73 I CA 0.097 61.239 61.300 -0.264 0.000 1.100 73 I CB 0.229 38.195 38.000 -0.057 0.000 1.025 73 I HN 0.545 nan 8.210 nan 0.000 0.396 74 R N 2.811 123.057 120.500 -0.424 0.000 2.867 74 R HA 0.388 4.729 4.340 0.001 0.000 0.288 74 R C -3.045 173.012 176.300 -0.405 0.000 1.360 74 R CA -1.199 54.690 56.100 -0.352 0.000 1.042 74 R CB 1.860 31.973 30.300 -0.313 0.000 1.287 74 R HN -0.061 nan 8.270 nan 0.000 0.404 75 P HA 0.099 nan 4.420 nan 0.000 0.275 75 P C -1.111 176.073 177.300 -0.194 0.000 1.266 75 P CA -0.531 62.463 63.100 -0.177 0.000 0.793 75 P CB 0.837 32.459 31.700 -0.131 0.000 1.074 76 K N 0.335 120.649 120.400 -0.142 0.000 2.220 76 K HA 0.367 4.688 4.320 0.001 0.000 0.283 76 K C -0.882 175.624 176.600 -0.157 0.000 1.098 76 K CA -0.275 55.904 56.287 -0.180 0.000 0.928 76 K CB -0.689 31.738 32.500 -0.121 0.000 1.214 76 K HN 0.222 nan 8.250 nan 0.000 0.442 77 V N 3.195 122.994 119.914 -0.192 0.000 2.808 77 V HA 0.768 4.889 4.120 0.001 0.000 0.308 77 V C -1.213 174.806 176.094 -0.124 0.000 1.099 77 V CA -0.530 61.694 62.300 -0.126 0.000 0.920 77 V CB 1.806 33.562 31.823 -0.112 0.000 1.014 77 V HN 0.812 nan 8.190 nan 0.000 0.425 78 A N 4.383 127.169 122.820 -0.055 0.000 2.282 78 A HA 0.702 5.023 4.320 0.001 0.000 0.319 78 A C 0.553 178.145 177.584 0.014 0.000 1.121 78 A CA -0.106 51.926 52.037 -0.008 0.000 0.836 78 A CB 0.325 19.377 19.000 0.086 0.000 1.146 78 A HN 1.485 nan 8.150 nan 0.000 0.494 79 N N -0.842 117.892 118.700 0.057 0.000 2.727 79 N HA -0.131 4.610 4.740 0.001 0.000 0.249 79 N C -0.424 175.122 175.510 0.061 0.000 1.048 79 N CA 0.934 54.048 53.050 0.106 0.000 0.714 79 N CB -1.494 37.155 38.487 0.271 0.000 0.959 79 N HN 0.444 nan 8.380 nan 0.000 0.544 80 V N 0.817 120.728 119.914 -0.004 0.000 2.508 80 V HA 0.038 4.159 4.120 0.001 0.000 0.281 80 V C 1.540 177.587 176.094 -0.078 0.000 1.041 80 V CA -0.015 62.260 62.300 -0.041 0.000 1.016 80 V CB 1.379 33.147 31.823 -0.091 0.000 0.984 80 V HN 0.192 nan 8.190 nan 0.000 0.478 81 D N 3.244 123.572 120.400 -0.121 0.000 2.183 81 D HA 0.062 4.703 4.640 0.001 0.000 0.205 81 D C 0.688 176.738 176.300 -0.418 0.000 0.962 81 D CA 0.856 54.650 54.000 -0.343 0.000 0.849 81 D CB 0.435 40.894 40.800 -0.568 0.000 0.978 81 D HN 0.337 nan 8.370 nan 0.000 0.488 82 R N 0.517 120.860 120.500 -0.262 0.000 2.564 82 R HA 0.348 4.689 4.340 0.001 0.000 0.284 82 R C -1.178 175.029 176.300 -0.154 0.000 1.031 82 R CA -0.678 55.321 56.100 -0.169 0.000 0.904 82 R CB 2.422 32.706 30.300 -0.027 0.000 1.199 82 R HN -0.114 nan 8.270 nan 0.000 0.443 83 V N 4.943 124.714 119.914 -0.239 0.000 2.407 83 V HA 0.459 4.580 4.120 0.001 0.000 0.278 83 V C -0.034 175.900 176.094 -0.267 0.000 1.037 83 V CA -0.576 61.493 62.300 -0.385 0.000 0.900 83 V CB 0.863 32.175 31.823 -0.852 0.000 0.983 83 V HN 0.624 nan 8.190 nan 0.000 0.459 84 I N 8.286 128.732 120.570 -0.207 0.000 2.281 84 I HA 0.342 4.513 4.170 0.001 0.000 0.293 84 I C 0.051 176.044 176.117 -0.206 0.000 1.085 84 I CA 0.046 61.251 61.300 -0.158 0.000 1.257 84 I CB 0.724 38.663 38.000 -0.101 0.000 1.430 84 I HN 0.466 nan 8.210 nan 0.000 0.489 85 I N 7.302 127.731 120.570 -0.234 0.000 2.308 85 I HA 0.144 4.315 4.170 0.001 0.000 0.293 85 I C -0.029 175.926 176.117 -0.269 0.000 1.078 85 I CA -0.483 60.675 61.300 -0.235 0.000 1.292 85 I CB 0.625 38.477 38.000 -0.246 0.000 1.423 85 I HN 0.219 nan 8.210 nan 0.000 0.493 86 V N 6.801 126.586 119.914 -0.214 0.000 2.530 86 V HA 0.305 4.426 4.120 0.001 0.000 0.282 86 V C 0.349 176.308 176.094 -0.225 0.000 1.048 86 V CA -0.256 61.914 62.300 -0.216 0.000 0.997 86 V CB 0.956 32.693 31.823 -0.142 0.000 0.987 86 V HN 0.624 nan 8.190 nan 0.000 0.477 87 E N 2.038 122.049 120.200 -0.315 0.000 2.433 87 E HA 0.714 5.065 4.350 0.001 0.000 0.273 87 E C -0.694 175.868 176.600 -0.063 0.000 0.950 87 E CA -0.477 55.779 56.400 -0.240 0.000 0.796 87 E CB 2.713 32.105 29.700 -0.514 0.000 1.330 87 E HN 0.839 nan 8.360 nan 0.000 0.455 88 T N -1.758 112.862 114.554 0.109 0.000 2.916 88 T HA 0.315 4.666 4.350 0.001 0.000 0.305 88 T C 0.560 175.361 174.700 0.169 0.000 1.119 88 T CA -0.713 61.483 62.100 0.160 0.000 1.008 88 T CB 1.259 70.179 68.868 0.086 0.000 1.129 88 T HN 0.282 nan 8.240 nan 0.000 0.480 89 L N 0.944 122.217 121.223 0.084 0.000 2.056 89 L HA 0.370 4.711 4.340 0.001 0.000 0.207 89 L C 0.535 177.474 176.870 0.116 0.000 1.078 89 L CA 1.632 56.491 54.840 0.032 0.000 0.749 89 L CB -0.410 41.631 42.059 -0.030 0.000 0.901 89 L HN 0.705 nan 8.230 nan 0.000 0.433 90 K N -1.478 118.974 120.400 0.087 0.000 2.480 90 K HA 0.365 4.685 4.320 0.001 0.000 0.258 90 K C -0.640 175.998 176.600 0.064 0.000 0.990 90 K CA -0.958 55.377 56.287 0.081 0.000 0.857 90 K CB 2.083 34.622 32.500 0.065 0.000 1.384 90 K HN -0.066 nan 8.250 nan 0.000 0.446 91 M N 1.533 121.166 119.600 0.054 0.000 2.917 91 M HA -0.134 4.347 4.480 0.001 0.000 0.176 91 M C -2.464 173.858 176.300 0.037 0.000 1.181 91 M CA -0.098 55.225 55.300 0.039 0.000 0.723 91 M CB -0.622 31.996 32.600 0.030 0.000 1.207 91 M HN 0.295 nan 8.290 nan 0.000 0.761 92 P HA 0.230 nan 4.420 nan 0.000 0.278 92 P C -0.640 176.707 177.300 0.077 0.000 1.266 92 P CA -0.112 63.017 63.100 0.048 0.000 0.807 92 P CB 0.560 32.281 31.700 0.034 0.000 1.094 93 E N 0.543 120.787 120.200 0.074 0.000 2.417 93 E HA 0.022 4.372 4.350 0.001 0.000 0.261 93 E C -0.093 176.584 176.600 0.128 0.000 1.000 93 E CA 0.088 56.549 56.400 0.102 0.000 0.919 93 E CB -0.199 29.546 29.700 0.075 0.000 0.955 93 E HN 0.348 nan 8.360 nan 0.000 0.455 94 F N 3.763 123.705 119.950 -0.013 0.000 2.572 94 F HA 0.018 4.546 4.527 0.002 0.000 0.370 94 F C 0.513 176.261 175.800 -0.088 0.000 1.103 94 F CA 0.002 57.959 58.000 -0.072 0.000 1.286 94 F CB 0.401 39.316 39.000 -0.142 0.000 1.105 94 F HN 0.198 nan 8.300 nan 0.000 0.583 95 N N 5.576 123.821 118.700 -0.758 0.000 2.623 95 N HA 0.075 4.816 4.740 0.001 0.000 0.256 95 N C 0.511 175.406 175.510 -1.025 0.000 1.045 95 N CA -0.419 52.254 53.050 -0.627 0.000 0.863 95 N CB 0.204 38.538 38.487 -0.255 0.000 1.182 95 N HN 0.804 nan 8.380 nan 0.000 0.523 96 N N 3.103 121.079 118.700 -1.206 0.000 2.289 96 N HA -0.232 4.509 4.740 0.001 0.000 0.184 96 N C 1.311 176.709 175.510 -0.187 0.000 1.016 96 N CA 0.967 53.510 53.050 -0.844 0.000 0.872 96 N CB -0.441 37.758 38.487 -0.480 0.000 0.973 96 N HN 0.597 nan 8.380 nan 0.000 0.433 97 Y N 1.549 121.738 120.300 -0.186 0.000 2.163 97 Y HA 0.023 4.573 4.550 0.001 0.000 0.288 97 Y C 2.367 178.230 175.900 -0.061 0.000 1.136 97 Y CA 1.163 59.239 58.100 -0.039 0.000 1.147 97 Y CB -0.389 38.057 38.460 -0.023 0.000 0.987 97 Y HN -0.039 nan 8.280 nan 0.000 0.509 98 L N -0.569 120.523 121.223 -0.219 0.000 2.141 98 L HA -0.165 4.176 4.340 0.001 0.000 0.209 98 L C 2.374 179.093 176.870 -0.251 0.000 1.094 98 L CA 0.969 55.638 54.840 -0.286 0.000 0.763 98 L CB -0.630 41.334 42.059 -0.159 0.000 0.908 98 L HN 0.343 nan 8.230 nan 0.000 0.437 99 L N -0.080 120.996 121.223 -0.246 0.000 2.056 99 L HA -0.198 4.143 4.340 0.001 0.000 0.207 99 L C 1.993 178.771 176.870 -0.154 0.000 1.078 99 L CA 1.874 56.596 54.840 -0.195 0.000 0.749 99 L CB -0.674 41.265 42.059 -0.200 0.000 0.901 99 L HN 0.166 nan 8.230 nan 0.000 0.433 100 D N -0.276 120.070 120.400 -0.091 0.000 2.117 100 D HA -0.189 4.452 4.640 0.001 0.000 0.197 100 D C 1.958 178.152 176.300 -0.176 0.000 0.987 100 D CA 1.193 55.150 54.000 -0.072 0.000 0.829 100 D CB -0.330 40.532 40.800 0.103 0.000 0.961 100 D HN 0.480 nan 8.370 nan 0.000 0.460 101 N N 0.332 118.887 118.700 -0.243 0.000 2.084 101 N HA -0.134 4.607 4.740 0.001 0.000 0.190 101 N C 1.919 177.326 175.510 -0.172 0.000 1.030 101 N CA 0.702 53.611 53.050 -0.235 0.000 0.849 101 N CB -0.207 38.064 38.487 -0.359 0.000 1.012 101 N HN 0.226 nan 8.380 nan 0.000 0.423 102 M N 0.914 120.423 119.600 -0.153 0.000 2.159 102 M HA -0.100 4.381 4.480 0.001 0.000 0.263 102 M C 1.915 178.209 176.300 -0.010 0.000 1.063 102 M CA 1.166 56.422 55.300 -0.074 0.000 1.110 102 M CB 0.060 32.662 32.600 0.004 0.000 1.374 102 M HN 0.063 nan 8.290 nan 0.000 0.411 103 L N -0.806 120.369 121.223 -0.080 0.000 2.046 103 L HA -0.200 4.141 4.340 0.001 0.000 0.208 103 L C 2.334 179.195 176.870 -0.016 0.000 1.077 103 L CA 0.850 55.638 54.840 -0.087 0.000 0.747 103 L CB -0.738 41.153 42.059 -0.279 0.000 0.896 103 L HN 0.166 nan 8.230 nan 0.000 0.432 104 V N -0.654 119.207 119.914 -0.088 0.000 2.295 104 V HA -0.263 3.857 4.120 0.001 0.000 0.246 104 V C 2.418 178.474 176.094 -0.063 0.000 1.049 104 V CA 1.613 63.897 62.300 -0.028 0.000 1.024 104 V CB -0.199 31.626 31.823 0.004 0.000 0.648 104 V HN 0.194 nan 8.190 nan 0.000 0.447 105 V N -1.274 118.584 119.914 -0.094 0.000 2.295 105 V HA -0.268 3.852 4.120 0.001 0.000 0.246 105 V C 2.196 178.307 176.094 0.029 0.000 1.049 105 V CA 2.068 64.302 62.300 -0.110 0.000 1.024 105 V CB -0.745 30.917 31.823 -0.267 0.000 0.648 105 V HN 0.539 nan 8.190 nan 0.000 0.447 106 Y N 0.316 120.716 120.300 0.166 0.000 2.373 106 Y HA -0.076 4.474 4.550 0.001 0.000 0.293 106 Y C 2.614 178.597 175.900 0.138 0.000 1.129 106 Y CA 0.819 59.022 58.100 0.172 0.000 1.226 106 Y CB -0.259 38.236 38.460 0.059 0.000 1.000 106 Y HN 0.296 nan 8.280 nan 0.000 0.549 107 E N -0.985 119.352 120.200 0.227 0.000 2.106 107 E HA -0.251 4.100 4.350 0.001 0.000 0.192 107 E C 1.957 178.608 176.600 0.085 0.000 0.984 107 E CA 1.247 57.782 56.400 0.225 0.000 0.806 107 E CB -0.648 29.255 29.700 0.338 0.000 0.750 107 E HN 0.614 nan 8.360 nan 0.000 0.458 108 Y N 0.442 120.489 120.300 -0.422 0.000 2.181 108 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 108 Y C 1.684 177.371 175.900 -0.356 0.000 1.146 108 Y CA 1.314 58.963 58.100 -0.751 0.000 1.164 108 Y CB -0.403 37.467 38.460 -0.983 0.000 0.982 108 Y HN -0.118 nan 8.280 nan 0.000 0.515 109 F N 1.285 121.100 119.950 -0.225 0.000 2.802 109 F HA 0.116 4.644 4.527 0.001 0.000 0.300 109 F C 0.762 176.495 175.800 -0.111 0.000 1.168 109 F CA 0.627 58.497 58.000 -0.217 0.000 1.433 109 F CB -0.441 38.527 39.000 -0.053 0.000 1.115 109 F HN -0.067 nan 8.300 nan 0.000 0.582 110 K N -0.085 120.354 120.400 0.064 0.000 3.125 110 K HA -0.167 4.154 4.320 0.001 0.000 0.268 110 K C -0.567 176.087 176.600 0.090 0.000 1.078 110 K CA 0.282 56.613 56.287 0.074 0.000 0.775 110 K CB -1.758 30.755 32.500 0.022 0.000 1.253 110 K HN 0.146 nan 8.250 nan 0.000 0.486 111 V N 0.889 120.881 119.914 0.131 0.000 2.588 111 V HA 0.320 4.440 4.120 0.001 0.000 0.304 111 V C -0.629 175.498 176.094 0.055 0.000 1.042 111 V CA -0.801 61.535 62.300 0.060 0.000 0.877 111 V CB 1.923 33.763 31.823 0.028 0.000 0.996 111 V HN 0.295 nan 8.190 nan 0.000 0.425 112 E N 8.713 128.912 120.200 -0.001 0.000 2.324 112 E HA 0.449 4.800 4.350 0.001 0.000 0.271 112 E C -2.594 174.011 176.600 0.008 0.000 1.028 112 E CA -1.522 54.898 56.400 0.032 0.000 0.890 112 E CB 1.332 31.025 29.700 -0.011 0.000 1.004 112 E HN 0.560 nan 8.360 nan 0.000 0.431 113 P HA 0.267 nan 4.420 nan 0.000 0.285 113 P C -1.441 175.886 177.300 0.045 0.000 1.269 113 P CA -0.752 62.336 63.100 -0.020 0.000 0.844 113 P CB 1.459 33.120 31.700 -0.065 0.000 1.094 114 V N 3.097 122.990 119.914 -0.035 0.000 2.577 114 V HA 0.474 4.595 4.120 0.001 0.000 0.303 114 V C -0.935 175.055 176.094 -0.174 0.000 1.042 114 V CA -0.912 61.354 62.300 -0.056 0.000 0.872 114 V CB 0.960 32.741 31.823 -0.070 0.000 0.998 114 V HN 0.320 nan 8.190 nan 0.000 0.423 115 I N 6.915 127.361 120.570 -0.206 0.000 2.325 115 I HA 0.437 4.608 4.170 0.001 0.000 0.291 115 I C -0.486 175.424 176.117 -0.346 0.000 1.019 115 I CA -0.499 60.592 61.300 -0.347 0.000 1.302 115 I CB 1.694 39.449 38.000 -0.409 0.000 1.401 115 I HN 0.322 nan 8.210 nan 0.000 0.485 116 V N 7.539 127.212 119.914 -0.402 0.000 2.376 116 V HA 0.313 4.434 4.120 0.001 0.000 0.287 116 V C -0.458 175.421 176.094 -0.358 0.000 1.015 116 V CA -0.525 61.605 62.300 -0.284 0.000 0.834 116 V CB 1.081 32.788 31.823 -0.192 0.000 1.001 116 V HN 0.358 nan 8.190 nan 0.000 0.428 117 F N 4.197 124.071 119.950 -0.126 0.000 2.421 117 F HA 0.418 4.945 4.527 -0.001 0.000 0.358 117 F C 0.665 176.411 175.800 -0.090 0.000 1.115 117 F CA 0.047 57.970 58.000 -0.130 0.000 1.160 117 F CB 0.825 39.738 39.000 -0.146 0.000 1.123 117 F HN 0.497 nan 8.300 nan 0.000 0.508 118 N N 1.899 120.635 118.700 0.060 0.000 2.478 118 N HA 0.340 5.080 4.740 0.001 0.000 0.275 118 N C -0.326 175.210 175.510 0.044 0.000 1.221 118 N CA -0.510 52.556 53.050 0.027 0.000 0.979 118 N CB 0.734 39.210 38.487 -0.017 0.000 1.202 118 N HN 0.475 nan 8.380 nan 0.000 0.564 119 K N -0.079 120.334 120.400 0.022 0.000 3.160 119 K HA -0.151 4.170 4.320 0.001 0.000 0.280 119 K C 0.970 177.583 176.600 0.022 0.000 1.154 119 K CA 0.871 57.170 56.287 0.020 0.000 0.822 119 K CB -2.047 30.467 32.500 0.024 0.000 1.239 119 K HN 0.643 nan 8.250 nan 0.000 0.489 120 I N -1.336 119.247 120.570 0.022 0.000 2.756 120 I HA -0.195 3.976 4.170 0.001 0.000 0.262 120 I C 1.893 178.014 176.117 0.008 0.000 1.225 120 I CA 1.694 63.002 61.300 0.013 0.000 1.472 120 I CB -0.412 37.596 38.000 0.012 0.000 1.094 120 I HN 0.172 nan 8.210 nan 0.000 0.454 121 D N 2.132 122.537 120.400 0.008 0.000 2.310 121 D HA -0.174 4.467 4.640 0.001 0.000 0.212 121 D C 1.946 178.250 176.300 0.007 0.000 0.965 121 D CA 0.963 54.967 54.000 0.006 0.000 0.879 121 D CB -0.251 40.552 40.800 0.005 0.000 0.921 121 D HN 0.509 nan 8.370 nan 0.000 0.510 122 L N 0.096 121.324 121.223 0.010 0.000 2.509 122 L HA 0.173 4.514 4.340 0.001 0.000 0.222 122 L C 1.010 177.887 176.870 0.012 0.000 1.123 122 L CA -0.052 54.795 54.840 0.012 0.000 0.856 122 L CB -0.003 42.065 42.059 0.015 0.000 0.985 122 L HN -0.071 nan 8.230 nan 0.000 0.456 123 L N 1.320 122.548 121.223 0.009 0.000 2.380 123 L HA 0.123 4.464 4.340 0.001 0.000 0.273 123 L C 0.251 177.125 176.870 0.006 0.000 1.138 123 L CA -0.519 54.326 54.840 0.007 0.000 0.832 123 L CB 0.378 42.437 42.059 -0.001 0.000 1.124 123 L HN 0.232 nan 8.230 nan 0.000 0.454 124 N N 0.961 119.667 118.700 0.009 0.000 2.364 124 N HA 0.062 4.803 4.740 0.001 0.000 0.264 124 N C 0.454 175.966 175.510 0.004 0.000 1.263 124 N CA -0.562 52.493 53.050 0.008 0.000 0.959 124 N CB 0.456 38.949 38.487 0.011 0.000 1.204 124 N HN 0.513 nan 8.380 nan 0.000 0.550 125 E N -0.742 119.460 120.200 0.003 0.000 2.118 125 E HA -0.216 4.134 4.350 0.001 0.000 0.195 125 E C 0.997 177.597 176.600 -0.001 0.000 0.992 125 E CA 1.508 57.908 56.400 0.000 0.000 0.804 125 E CB -0.038 29.662 29.700 0.001 0.000 0.741 125 E HN 0.616 nan 8.360 nan 0.000 0.458 126 E N 0.592 120.794 120.200 0.004 0.000 2.107 126 E HA -0.130 4.221 4.350 0.001 0.000 0.191 126 E C 1.696 178.300 176.600 0.007 0.000 0.982 126 E CA 0.822 57.225 56.400 0.004 0.000 0.809 126 E CB 0.014 29.720 29.700 0.010 0.000 0.756 126 E HN 0.281 nan 8.360 nan 0.000 0.459 127 E N 0.626 120.833 120.200 0.011 0.000 2.106 127 E HA -0.128 4.222 4.350 0.001 0.000 0.192 127 E C 1.782 178.380 176.600 -0.004 0.000 0.984 127 E CA 0.829 57.239 56.400 0.016 0.000 0.806 127 E CB -0.011 29.701 29.700 0.020 0.000 0.750 127 E HN 0.141 nan 8.360 nan 0.000 0.458 128 K N 0.913 121.306 120.400 -0.011 0.000 2.097 128 K HA -0.126 4.194 4.320 0.001 0.000 0.206 128 K C 2.001 178.581 176.600 -0.033 0.000 1.049 128 K CA 1.063 57.334 56.287 -0.026 0.000 0.933 128 K CB 0.029 32.518 32.500 -0.018 0.000 0.717 128 K HN -0.016 nan 8.250 nan 0.000 0.442 129 K N 0.538 120.923 120.400 -0.025 0.000 2.097 129 K HA -0.170 4.150 4.320 0.001 0.000 0.205 129 K C 2.073 178.645 176.600 -0.046 0.000 1.050 129 K CA 1.273 57.540 56.287 -0.032 0.000 0.938 129 K CB 0.042 32.527 32.500 -0.025 0.000 0.718 129 K HN 0.044 nan 8.250 nan 0.000 0.442 130 E N 1.471 121.653 120.200 -0.030 0.000 2.106 130 E HA -0.172 4.178 4.350 0.001 0.000 0.192 130 E C 1.808 178.398 176.600 -0.017 0.000 0.984 130 E CA 0.733 57.115 56.400 -0.029 0.000 0.806 130 E CB -0.166 29.562 29.700 0.047 0.000 0.750 130 E HN 0.124 nan 8.360 nan 0.000 0.458 131 L N 0.936 122.138 121.223 -0.035 0.000 2.046 131 L HA -0.118 4.222 4.340 0.001 0.000 0.208 131 L C 1.897 178.676 176.870 -0.152 0.000 1.077 131 L CA 1.914 56.667 54.840 -0.145 0.000 0.747 131 L CB -0.584 41.340 42.059 -0.226 0.000 0.896 131 L HN 0.073 nan 8.230 nan 0.000 0.432 132 E N -0.178 119.964 120.200 -0.097 0.000 2.153 132 E HA -0.256 4.095 4.350 0.001 0.000 0.194 132 E C 2.321 178.889 176.600 -0.053 0.000 0.988 132 E CA 1.023 57.384 56.400 -0.064 0.000 0.811 132 E CB -0.299 29.375 29.700 -0.043 0.000 0.746 132 E HN 0.538 nan 8.360 nan 0.000 0.466 133 R N -0.445 119.996 120.500 -0.099 0.000 2.073 133 R HA -0.145 4.196 4.340 0.001 0.000 0.234 133 R C 2.152 178.370 176.300 -0.137 0.000 1.134 133 R CA 1.557 57.558 56.100 -0.164 0.000 0.952 133 R CB -0.291 29.835 30.300 -0.289 0.000 0.850 133 R HN 0.179 nan 8.270 nan 0.000 0.433 134 W N 0.635 121.915 121.300 -0.033 0.000 2.358 134 W HA -0.067 4.593 4.660 -0.000 0.000 0.303 134 W C 2.006 178.617 176.519 0.152 0.000 1.208 134 W CA 0.495 57.881 57.345 0.068 0.000 1.274 134 W CB -0.100 29.300 29.460 -0.101 0.000 1.138 134 W HN 0.083 nan 8.180 nan 0.000 0.515 135 I N -0.309 120.384 120.570 0.205 0.000 2.226 135 I HA -0.335 3.836 4.170 0.001 0.000 0.245 135 I C 2.306 178.566 176.117 0.238 0.000 1.100 135 I CA 1.328 62.766 61.300 0.230 0.000 1.374 135 I CB -0.748 37.297 38.000 0.076 0.000 1.057 135 I HN -0.146 nan 8.210 nan 0.000 0.413 136 S N 0.851 116.634 115.700 0.137 0.000 2.368 136 S HA -0.114 4.357 4.470 0.001 0.000 0.225 136 S C 2.003 176.673 174.600 0.118 0.000 1.030 136 S CA 1.199 59.460 58.200 0.102 0.000 0.999 136 S CB -0.281 62.942 63.200 0.038 0.000 0.844 136 S HN 0.327 nan 8.310 nan 0.000 0.459 137 I N 0.035 120.675 120.570 0.116 0.000 2.179 137 I HA -0.229 3.942 4.170 0.001 0.000 0.242 137 I C 2.018 178.154 176.117 0.031 0.000 1.088 137 I CA 1.516 62.842 61.300 0.043 0.000 1.357 137 I CB -0.367 37.638 38.000 0.008 0.000 1.051 137 I HN 0.269 nan 8.210 nan 0.000 0.409 138 Y N 0.557 121.048 120.300 0.318 0.000 2.293 138 Y HA -0.123 4.428 4.550 0.001 0.000 0.291 138 Y C 2.679 178.766 175.900 0.312 0.000 1.137 138 Y CA 1.123 59.435 58.100 0.355 0.000 1.202 138 Y CB -0.341 38.330 38.460 0.351 0.000 0.990 138 Y HN 0.004 nan 8.280 nan 0.000 0.537 139 R N -0.175 120.526 120.500 0.336 0.000 2.073 139 R HA -0.131 4.209 4.340 0.001 0.000 0.229 139 R C 1.488 177.879 176.300 0.152 0.000 1.120 139 R CA 1.492 57.730 56.100 0.229 0.000 0.967 139 R CB -0.240 30.165 30.300 0.174 0.000 0.862 139 R HN 0.265 nan 8.270 nan 0.000 0.436 140 D N 0.546 121.023 120.400 0.127 0.000 2.219 140 D HA -0.083 4.558 4.640 0.001 0.000 0.205 140 D C 1.553 177.900 176.300 0.079 0.000 0.970 140 D CA 1.156 55.207 54.000 0.086 0.000 0.851 140 D CB -0.062 40.781 40.800 0.071 0.000 0.943 140 D HN 0.229 nan 8.370 nan 0.000 0.488 141 A N -0.436 122.446 122.820 0.104 0.000 2.168 141 A HA 0.327 4.647 4.320 0.001 0.000 0.215 141 A C 1.792 179.342 177.584 -0.057 0.000 1.152 141 A CA 1.447 53.535 52.037 0.084 0.000 0.716 141 A CB -0.071 19.035 19.000 0.176 0.000 0.794 141 A HN 0.289 nan 8.150 nan 0.000 0.465 142 G N -3.292 105.478 108.800 -0.050 0.000 2.175 142 G HA2 -0.166 3.795 3.960 0.001 0.000 0.182 142 G HA3 -0.166 3.795 3.960 0.001 0.000 0.182 142 G C -0.199 174.558 174.900 -0.239 0.000 1.003 142 G CA -0.061 44.936 45.100 -0.171 0.000 0.666 142 G HN 0.335 nan 8.290 nan 0.000 0.506 143 Y N 1.248 121.636 120.300 0.146 0.000 2.387 143 Y HA 0.588 5.138 4.550 0.001 0.000 0.330 143 Y C 0.325 176.303 175.900 0.129 0.000 1.133 143 Y CA -1.126 57.060 58.100 0.142 0.000 1.152 143 Y CB 1.006 39.572 38.460 0.177 0.000 1.215 143 Y HN -0.024 nan 8.280 nan 0.000 0.466 144 D N 1.628 122.196 120.400 0.280 0.000 2.351 144 D HA 0.397 5.038 4.640 0.001 0.000 0.251 144 D C -0.898 175.445 176.300 0.070 0.000 1.137 144 D CA 0.206 54.300 54.000 0.156 0.000 0.879 144 D CB 1.356 42.255 40.800 0.164 0.000 1.181 144 D HN 0.161 nan 8.370 nan 0.000 0.448 145 V N 3.290 123.230 119.914 0.044 0.000 2.686 145 V HA 0.479 4.600 4.120 0.001 0.000 0.306 145 V C -0.065 176.025 176.094 -0.006 0.000 1.065 145 V CA -0.780 61.544 62.300 0.040 0.000 0.894 145 V CB 1.920 33.859 31.823 0.193 0.000 1.004 145 V HN 0.340 nan 8.190 nan 0.000 0.424 146 L N 3.301 124.498 121.223 -0.043 0.000 2.333 146 L HA 0.690 5.030 4.340 0.001 0.000 0.263 146 L C -0.535 176.360 176.870 0.043 0.000 1.014 146 L CA -0.875 53.944 54.840 -0.034 0.000 0.820 146 L CB 2.737 44.720 42.059 -0.126 0.000 1.352 146 L HN 0.509 nan 8.230 nan 0.000 0.421 147 K N 1.446 121.873 120.400 0.045 0.000 2.270 147 K HA 0.759 5.079 4.320 0.001 0.000 0.255 147 K C -1.180 175.438 176.600 0.030 0.000 0.936 147 K CA -0.620 55.708 56.287 0.068 0.000 0.809 147 K CB 2.630 35.162 32.500 0.053 0.000 1.131 147 K HN 0.418 nan 8.250 nan 0.000 0.427 148 V N -1.894 118.037 119.914 0.028 0.000 3.206 148 V HA 0.685 4.805 4.120 0.001 0.000 0.305 148 V C -1.167 174.933 176.094 0.010 0.000 1.257 148 V CA -0.804 61.502 62.300 0.010 0.000 1.057 148 V CB 2.024 33.842 31.823 -0.007 0.000 1.075 148 V HN 0.650 nan 8.190 nan 0.000 0.443 149 S N 0.597 116.299 115.700 0.003 0.000 2.774 149 S HA 0.712 5.183 4.470 0.001 0.000 0.297 149 S C 0.807 175.403 174.600 -0.007 0.000 1.143 149 S CA 0.148 58.349 58.200 0.001 0.000 1.090 149 S CB 1.142 64.344 63.200 0.003 0.000 1.019 149 S HN 1.854 nan 8.310 nan 0.000 0.482 150 A N 4.874 127.686 122.820 -0.014 0.000 2.067 150 A HA -0.008 4.313 4.320 0.001 0.000 0.219 150 A C 1.989 179.564 177.584 -0.016 0.000 1.158 150 A CA 1.486 53.511 52.037 -0.021 0.000 0.661 150 A CB -0.347 18.635 19.000 -0.031 0.000 0.801 150 A HN 0.815 nan 8.150 nan 0.000 0.452 151 K N -0.188 120.206 120.400 -0.010 0.000 2.007 151 K HA -0.135 4.186 4.320 0.001 0.000 0.206 151 K C 2.074 178.671 176.600 -0.006 0.000 1.047 151 K CA 1.965 58.247 56.287 -0.008 0.000 0.937 151 K CB -0.293 32.205 32.500 -0.004 0.000 0.718 151 K HN 0.541 nan 8.250 nan 0.000 0.438 152 T N -3.708 110.843 114.554 -0.004 0.000 3.054 152 T HA 0.190 4.541 4.350 0.001 0.000 0.259 152 T C 1.418 176.117 174.700 -0.002 0.000 1.092 152 T CA 0.799 62.898 62.100 -0.002 0.000 1.121 152 T CB 0.279 69.148 68.868 0.000 0.000 0.912 152 T HN 0.474 nan 8.240 nan 0.000 0.489 153 G N 1.087 109.885 108.800 -0.004 0.000 2.195 153 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 153 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 153 G C -0.136 174.764 174.900 0.001 0.000 0.984 153 G CA 0.173 45.271 45.100 -0.003 0.000 0.633 153 G HN 0.837 nan 8.290 nan 0.000 0.525 154 E N 0.446 120.648 120.200 0.002 0.000 2.414 154 E HA 0.388 4.739 4.350 0.001 0.000 0.263 154 E C 1.608 178.212 176.600 0.007 0.000 1.000 154 E CA 0.994 57.397 56.400 0.006 0.000 0.914 154 E CB -0.109 29.595 29.700 0.006 0.000 0.948 154 E HN 1.475 nan 8.360 nan 0.000 0.444 155 G N 4.713 113.519 108.800 0.011 0.000 2.245 155 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 155 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 155 G C 0.845 175.755 174.900 0.015 0.000 0.985 155 G CA 0.339 45.447 45.100 0.013 0.000 0.625 155 G HN 0.561 nan 8.290 nan 0.000 0.536 156 I N 1.312 121.890 120.570 0.012 0.000 2.252 156 I HA -0.047 4.124 4.170 0.001 0.000 0.245 156 I C 2.310 178.449 176.117 0.036 0.000 1.102 156 I CA 2.224 63.533 61.300 0.016 0.000 1.385 156 I CB -1.027 36.976 38.000 0.004 0.000 1.064 156 I HN 0.301 nan 8.210 nan 0.000 0.414 157 D N 0.887 121.306 120.400 0.031 0.000 2.144 157 D HA -0.215 4.426 4.640 0.001 0.000 0.199 157 D C 1.962 178.291 176.300 0.048 0.000 0.984 157 D CA 1.232 55.254 54.000 0.037 0.000 0.834 157 D CB 0.227 41.042 40.800 0.025 0.000 0.955 157 D HN 0.199 nan 8.370 nan 0.000 0.465 158 E N -0.480 119.748 120.200 0.046 0.000 2.110 158 E HA -0.094 4.256 4.350 0.001 0.000 0.193 158 E C 1.809 178.468 176.600 0.098 0.000 0.988 158 E CA 0.428 56.864 56.400 0.061 0.000 0.804 158 E CB -0.215 29.513 29.700 0.047 0.000 0.745 158 E HN 0.278 nan 8.360 nan 0.000 0.458 159 L N -0.116 121.158 121.223 0.086 0.000 2.056 159 L HA -0.106 4.235 4.340 0.001 0.000 0.207 159 L C 1.995 178.981 176.870 0.193 0.000 1.078 159 L CA 1.299 56.213 54.840 0.123 0.000 0.749 159 L CB -0.374 41.723 42.059 0.064 0.000 0.901 159 L HN 0.005 nan 8.230 nan 0.000 0.433 160 V N 0.016 120.023 119.914 0.155 0.000 2.332 160 V HA -0.297 3.823 4.120 0.001 0.000 0.248 160 V C 2.293 178.429 176.094 0.071 0.000 1.055 160 V CA 1.994 64.396 62.300 0.171 0.000 1.038 160 V CB -0.805 31.102 31.823 0.140 0.000 0.651 160 V HN 0.451 nan 8.190 nan 0.000 0.450 161 D N -1.112 119.321 120.400 0.056 0.000 2.117 161 D HA -0.203 4.438 4.640 0.001 0.000 0.197 161 D C 1.921 178.215 176.300 -0.010 0.000 0.987 161 D CA 1.513 55.514 54.000 0.001 0.000 0.829 161 D CB -0.327 40.487 40.800 0.023 0.000 0.961 161 D HN 0.610 nan 8.370 nan 0.000 0.460 162 Y N 0.986 121.274 120.300 -0.020 0.000 2.274 162 Y HA -0.087 4.464 4.550 0.002 0.000 0.290 162 Y C 1.794 177.676 175.900 -0.029 0.000 1.145 162 Y CA 1.218 59.321 58.100 0.005 0.000 1.203 162 Y CB -0.112 38.388 38.460 0.067 0.000 0.984 162 Y HN -0.074 nan 8.280 nan 0.000 0.533 163 L N 0.788 122.045 121.223 0.057 0.000 2.591 163 L HA 0.053 4.394 4.340 0.001 0.000 0.228 163 L C 0.669 177.290 176.870 -0.414 0.000 1.133 163 L CA 0.008 54.856 54.840 0.012 0.000 0.880 163 L CB -0.571 41.682 42.059 0.323 0.000 1.033 163 L HN 0.147 nan 8.230 nan 0.000 0.450 164 E N 1.074 120.973 120.200 -0.501 0.000 2.608 164 E HA -0.015 4.335 4.350 0.001 0.000 0.259 164 E C 1.312 177.509 176.600 -0.671 0.000 0.951 164 E CA 0.850 56.944 56.400 -0.510 0.000 0.945 164 E CB 0.277 29.747 29.700 -0.384 0.000 0.916 164 E HN 0.347 nan 8.360 nan 0.000 0.477 165 G N 3.554 112.105 108.800 -0.415 0.000 2.189 165 G HA2 -0.287 3.673 3.960 0.001 0.000 0.267 165 G HA3 -0.287 3.673 3.960 0.001 0.000 0.267 165 G C -0.181 174.737 174.900 0.031 0.000 0.975 165 G CA 0.371 45.337 45.100 -0.222 0.000 0.644 165 G HN 0.414 nan 8.290 nan 0.000 0.537 166 F N 0.254 120.178 119.950 -0.043 0.000 2.399 166 F HA 0.684 5.211 4.527 0.001 0.000 0.328 166 F C 0.977 176.858 175.800 0.135 0.000 1.084 166 F CA -2.347 55.678 58.000 0.042 0.000 1.053 166 F CB 0.980 39.988 39.000 0.014 0.000 1.209 166 F HN -0.076 nan 8.300 nan 0.000 0.502 167 I N 2.735 123.522 120.570 0.361 0.000 2.325 167 I HA 0.300 4.471 4.170 0.001 0.000 0.291 167 I C -0.783 175.437 176.117 0.172 0.000 1.019 167 I CA -0.072 61.389 61.300 0.268 0.000 1.302 167 I CB 0.560 38.646 38.000 0.143 0.000 1.401 167 I HN 0.460 nan 8.210 nan 0.000 0.485 168 C N 6.810 126.222 119.300 0.187 0.000 2.779 168 C HA 0.685 5.145 4.460 0.001 0.000 0.314 168 C C -0.371 174.626 174.990 0.012 0.000 1.231 168 C CA -0.779 58.300 59.018 0.101 0.000 1.652 168 C CB 1.882 29.738 27.740 0.193 0.000 2.198 168 C HN 0.476 nan 8.230 nan 0.000 0.483 169 I N 1.659 122.181 120.570 -0.080 0.000 2.647 169 I HA 0.478 4.648 4.170 0.001 0.000 0.295 169 I C -0.595 175.421 176.117 -0.168 0.000 1.078 169 I CA -0.620 60.597 61.300 -0.138 0.000 1.048 169 I CB 1.741 39.616 38.000 -0.209 0.000 1.239 169 I HN 0.549 nan 8.210 nan 0.000 0.421 170 L N 4.547 125.678 121.223 -0.153 0.000 2.289 170 L HA 0.771 5.112 4.340 0.001 0.000 0.285 170 L C 0.227 177.004 176.870 -0.154 0.000 1.049 170 L CA -0.170 54.580 54.840 -0.151 0.000 0.804 170 L CB 1.556 43.538 42.059 -0.128 0.000 1.195 170 L HN 0.774 nan 8.230 nan 0.000 0.428 171 A N 2.125 124.852 122.820 -0.154 0.000 2.530 171 A HA 1.017 5.337 4.320 0.001 0.000 0.288 171 A C -0.289 177.249 177.584 -0.076 0.000 1.172 171 A CA -0.155 51.823 52.037 -0.097 0.000 0.733 171 A CB 1.869 20.818 19.000 -0.085 0.000 1.320 171 A HN 0.892 nan 8.150 nan 0.000 0.419 172 G N -0.803 107.984 108.800 -0.023 0.000 2.375 172 G HA2 0.365 4.325 3.960 0.001 0.000 0.663 172 G HA3 0.365 4.325 3.960 0.001 0.000 0.663 172 G C -3.443 171.446 174.900 -0.017 0.000 1.391 172 G CA -0.244 44.832 45.100 -0.039 0.000 0.949 172 G HN 0.783 nan 8.290 nan 0.000 0.646 173 P HA 0.375 nan 4.420 nan 0.000 0.272 173 P C 0.537 177.831 177.300 -0.009 0.000 1.240 173 P CA 0.073 63.168 63.100 -0.008 0.000 0.791 173 P CB 1.117 32.810 31.700 -0.012 0.000 0.978 174 S N -0.046 115.652 115.700 -0.003 0.000 2.552 174 S HA 0.319 4.790 4.470 0.001 0.000 0.289 174 S C 1.413 176.010 174.600 -0.004 0.000 1.304 174 S CA 1.046 59.243 58.200 -0.005 0.000 1.063 174 S CB -1.479 61.721 63.200 -0.001 0.000 0.848 174 S HN 0.911 nan 8.310 nan 0.000 0.499 175 G N 2.207 111.002 108.800 -0.008 0.000 2.175 175 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 175 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 175 G C 0.739 175.636 174.900 -0.006 0.000 0.982 175 G CA 0.555 45.652 45.100 -0.005 0.000 0.641 175 G HN 1.723 nan 8.290 nan 0.000 0.527 176 V N -2.090 117.817 119.914 -0.013 0.000 3.041 176 V HA 0.513 4.634 4.120 0.001 0.000 0.260 176 V C 1.934 178.013 176.094 -0.026 0.000 1.105 176 V CA 1.747 64.037 62.300 -0.016 0.000 1.125 176 V CB -0.236 31.568 31.823 -0.032 0.000 0.730 176 V HN 2.261 nan 8.190 nan 0.000 0.479 177 G N 0.067 108.848 108.800 -0.032 0.000 2.145 177 G HA2 -0.180 3.780 3.960 0.001 0.000 0.145 177 G HA3 -0.180 3.780 3.960 0.001 0.000 0.145 177 G C 0.503 175.370 174.900 -0.055 0.000 1.017 177 G CA 0.209 45.286 45.100 -0.038 0.000 0.682 177 G HN 0.456 nan 8.290 nan 0.000 0.504 178 K N 0.382 120.746 120.400 -0.060 0.000 2.032 178 K HA -0.042 4.279 4.320 0.001 0.000 0.209 178 K C 2.625 179.179 176.600 -0.077 0.000 1.048 178 K CA 1.623 57.865 56.287 -0.076 0.000 0.927 178 K CB -0.232 32.224 32.500 -0.074 0.000 0.712 178 K HN 0.281 nan 8.250 nan 0.000 0.441 179 S N 0.454 116.117 115.700 -0.062 0.000 2.383 179 S HA -0.103 4.368 4.470 0.001 0.000 0.227 179 S C 1.975 176.538 174.600 -0.063 0.000 1.026 179 S CA 1.392 59.556 58.200 -0.061 0.000 0.981 179 S CB -0.116 63.056 63.200 -0.046 0.000 0.818 179 S HN 0.209 nan 8.310 nan 0.000 0.472 180 S N 1.221 116.888 115.700 -0.054 0.000 2.382 180 S HA 0.034 4.504 4.470 0.001 0.000 0.228 180 S C 1.714 176.275 174.600 -0.065 0.000 1.027 180 S CA 1.250 59.420 58.200 -0.051 0.000 0.991 180 S CB -0.347 62.830 63.200 -0.039 0.000 0.823 180 S HN 0.509 nan 8.310 nan 0.000 0.469 181 I N 0.837 121.361 120.570 -0.078 0.000 2.286 181 I HA -0.132 4.038 4.170 0.001 0.000 0.245 181 I C 2.253 178.288 176.117 -0.137 0.000 1.104 181 I CA 0.692 61.933 61.300 -0.098 0.000 1.397 181 I CB -0.239 37.700 38.000 -0.101 0.000 1.072 181 I HN 0.232 nan 8.210 nan 0.000 0.417 182 L N 0.114 121.252 121.223 -0.141 0.000 2.083 182 L HA -0.208 4.132 4.340 0.001 0.000 0.209 182 L C 2.594 179.376 176.870 -0.147 0.000 1.083 182 L CA 1.840 56.575 54.840 -0.175 0.000 0.752 182 L CB -0.608 41.366 42.059 -0.141 0.000 0.899 182 L HN 0.135 nan 8.230 nan 0.000 0.433 183 S N -1.022 114.616 115.700 -0.102 0.000 2.368 183 S HA -0.163 4.308 4.470 0.001 0.000 0.225 183 S C 2.208 176.763 174.600 -0.075 0.000 1.030 183 S CA 0.822 58.976 58.200 -0.076 0.000 0.999 183 S CB -0.252 62.915 63.200 -0.055 0.000 0.844 183 S HN 0.438 nan 8.310 nan 0.000 0.459 184 R N 0.713 121.166 120.500 -0.079 0.000 2.081 184 R HA 0.030 4.371 4.340 0.001 0.000 0.235 184 R C 2.279 178.531 176.300 -0.080 0.000 1.131 184 R CA 1.167 57.228 56.100 -0.065 0.000 0.960 184 R CB -1.016 29.249 30.300 -0.059 0.000 0.856 184 R HN 0.476 nan 8.270 nan 0.000 0.436 185 L N -0.266 120.865 121.223 -0.153 0.000 2.179 185 L HA -0.062 4.278 4.340 0.001 0.000 0.208 185 L C 2.022 178.799 176.870 -0.155 0.000 1.096 185 L CA 1.706 56.410 54.840 -0.228 0.000 0.779 185 L CB -0.267 41.429 42.059 -0.606 0.000 0.922 185 L HN 0.314 nan 8.230 nan 0.000 0.443 186 T N -6.198 108.273 114.554 -0.139 0.000 3.009 186 T HA 0.278 4.629 4.350 0.001 0.000 0.267 186 T C 1.321 175.997 174.700 -0.041 0.000 0.942 186 T CA 0.489 62.547 62.100 -0.069 0.000 0.883 186 T CB 1.047 69.860 68.868 -0.092 0.000 1.192 186 T HN 0.304 nan 8.240 nan 0.000 0.524 187 G N 1.509 110.279 108.800 -0.050 0.000 2.162 187 G HA2 -0.192 3.769 3.960 0.001 0.000 0.260 187 G HA3 -0.192 3.769 3.960 0.001 0.000 0.260 187 G C -0.233 174.646 174.900 -0.035 0.000 0.976 187 G CA 0.284 45.364 45.100 -0.035 0.000 0.655 187 G HN 0.646 nan 8.290 nan 0.000 0.533 188 E N 0.321 120.493 120.200 -0.047 0.000 2.222 188 E HA 0.517 4.867 4.350 0.001 0.000 0.267 188 E C -0.138 176.432 176.600 -0.050 0.000 0.963 188 E CA -0.687 55.688 56.400 -0.042 0.000 0.837 188 E CB 1.222 30.897 29.700 -0.041 0.000 1.183 188 E HN 0.357 nan 8.360 nan 0.000 0.403 189 E N 1.025 121.201 120.200 -0.040 0.000 2.242 189 E HA 0.221 4.572 4.350 0.001 0.000 0.275 189 E C -0.312 176.262 176.600 -0.044 0.000 1.002 189 E CA -1.021 55.354 56.400 -0.041 0.000 0.841 189 E CB 1.640 31.322 29.700 -0.031 0.000 1.109 189 E HN 0.171 nan 8.360 nan 0.000 0.394 190 L N 3.109 124.303 121.223 -0.048 0.000 2.410 190 L HA 0.077 4.418 4.340 0.001 0.000 0.273 190 L C 0.239 177.086 176.870 -0.038 0.000 1.144 190 L CA 0.465 55.275 54.840 -0.049 0.000 0.863 190 L CB 0.183 42.210 42.059 -0.054 0.000 1.140 190 L HN 0.306 nan 8.230 nan 0.000 0.463 191 R N 3.609 124.087 120.500 -0.036 0.000 2.357 191 R HA 0.415 4.755 4.340 0.001 0.000 0.296 191 R C 0.079 176.363 176.300 -0.026 0.000 1.052 191 R CA -0.326 55.757 56.100 -0.028 0.000 0.988 191 R CB 0.990 31.274 30.300 -0.025 0.000 1.025 191 R HN 0.749 nan 8.270 nan 0.000 0.469 192 T N 0.764 115.307 114.554 -0.019 0.000 3.066 192 T HA 0.117 4.467 4.350 0.001 0.000 0.176 192 T C 0.839 175.533 174.700 -0.010 0.000 0.826 192 T CA 0.018 62.109 62.100 -0.014 0.000 1.280 192 T CB 0.368 69.229 68.868 -0.012 0.000 2.214 192 T HN 0.569 nan 8.240 nan 0.000 0.399 193 Q N -0.507 119.289 119.800 -0.007 0.000 2.299 193 Q HA 0.333 4.674 4.340 0.001 0.000 0.170 193 Q C -0.781 175.217 176.000 -0.003 0.000 0.664 193 Q CA -0.037 55.764 55.803 -0.004 0.000 0.895 193 Q CB 1.635 30.373 28.738 -0.000 0.000 1.203 193 Q HN 0.332 nan 8.270 nan 0.000 0.382 194 E N 0.854 121.052 120.200 -0.003 0.000 2.635 194 E HA 0.239 4.589 4.350 0.001 0.000 0.388 194 E C -1.238 175.360 176.600 -0.003 0.000 1.027 194 E CA -0.200 56.198 56.400 -0.003 0.000 0.713 194 E CB 1.812 31.511 29.700 -0.001 0.000 1.536 194 E HN 0.070 nan 8.360 nan 0.000 0.388 206 T N 2.602 117.159 114.554 0.006 0.000 3.688 206 T HA 0.301 4.651 4.350 0.001 0.000 0.235 206 T C 1.108 175.810 174.700 0.003 0.000 0.649 206 T CA 0.143 62.247 62.100 0.006 0.000 1.302 206 T CB 0.164 69.035 68.868 0.006 0.000 1.026 206 T HN 0.567 nan 8.240 nan 0.000 0.551 207 T N 0.397 114.952 114.554 0.002 0.000 2.898 207 T HA 0.570 4.921 4.350 0.001 0.000 0.241 207 T C 1.214 175.912 174.700 -0.003 0.000 1.024 207 T CA 0.653 62.751 62.100 -0.003 0.000 1.174 207 T CB -0.312 68.552 68.868 -0.006 0.000 0.873 207 T HN 1.168 nan 8.240 nan 0.000 0.422 208 G N 0.502 109.301 108.800 -0.001 0.000 2.663 208 G HA2 0.039 4.000 3.960 0.001 0.000 0.686 208 G HA3 0.039 4.000 3.960 0.001 0.000 0.686 208 G C -0.991 173.904 174.900 -0.009 0.000 1.288 208 G CA -0.696 44.404 45.100 0.000 0.000 0.836 208 G HN 0.585 nan 8.290 nan 0.000 0.584 209 V N 0.476 120.385 119.914 -0.009 0.000 2.555 209 V HA 0.867 4.988 4.120 0.001 0.000 0.302 209 V C 0.479 176.559 176.094 -0.023 0.000 1.038 209 V CA -0.576 61.711 62.300 -0.022 0.000 0.887 209 V CB 1.852 33.660 31.823 -0.024 0.000 0.991 209 V HN 1.023 nan 8.190 nan 0.000 0.434 210 R N 3.757 124.241 120.500 -0.026 0.000 2.575 210 R HA 0.685 5.025 4.340 0.001 0.000 0.293 210 R C -1.807 174.484 176.300 -0.014 0.000 0.983 210 R CA -0.646 55.441 56.100 -0.021 0.000 0.887 210 R CB 1.512 31.803 30.300 -0.013 0.000 1.184 210 R HN 0.744 nan 8.270 nan 0.000 0.445 211 L N 6.233 127.450 121.223 -0.011 0.000 2.272 211 L HA 0.481 4.822 4.340 0.001 0.000 0.289 211 L C -0.304 176.625 176.870 0.099 0.000 1.032 211 L CA -0.744 54.118 54.840 0.037 0.000 0.810 211 L CB 1.596 43.647 42.059 -0.013 0.000 1.205 211 L HN 0.554 nan 8.230 nan 0.000 0.422 212 I N 5.030 125.678 120.570 0.129 0.000 2.321 212 I HA 0.309 4.479 4.170 0.001 0.000 0.291 212 I C -2.171 174.052 176.117 0.176 0.000 0.998 212 I CA -2.037 59.337 61.300 0.124 0.000 1.227 212 I CB 1.454 39.489 38.000 0.058 0.000 1.368 212 I HN 0.274 nan 8.210 nan 0.000 0.466 213 P HA 0.208 nan 4.420 nan 0.000 0.271 213 P C -1.001 176.263 177.300 -0.060 0.000 1.216 213 P CA 0.147 63.089 63.100 -0.263 0.000 0.776 213 P CB 0.384 31.935 31.700 -0.248 0.000 0.881 214 F N -0.356 119.377 119.950 -0.361 0.000 2.741 214 F HA 0.685 5.213 4.527 0.002 0.000 0.311 214 F C 0.569 176.242 175.800 -0.212 0.000 1.149 214 F CA -0.198 57.677 58.000 -0.207 0.000 0.930 214 F CB 0.403 39.321 39.000 -0.137 0.000 1.312 214 F HN 0.697 nan 8.300 nan 0.000 0.450 215 G N 1.982 110.697 108.800 -0.141 0.000 2.594 215 G HA2 -0.295 3.666 3.960 0.001 0.000 0.297 215 G HA3 -0.295 3.666 3.960 0.001 0.000 0.297 215 G C -0.449 174.261 174.900 -0.318 0.000 1.273 215 G CA 0.315 45.277 45.100 -0.229 0.000 0.974 215 G HN 0.983 nan 8.290 nan 0.000 0.552 216 K N 1.981 122.182 120.400 -0.333 0.000 2.278 216 K HA 0.438 4.759 4.320 0.001 0.000 0.237 216 K C 1.127 177.519 176.600 -0.347 0.000 1.229 216 K CA 0.655 56.778 56.287 -0.274 0.000 1.155 216 K CB -0.229 32.142 32.500 -0.214 0.000 1.590 216 K HN 1.886 nan 8.250 nan 0.000 0.290 217 G N 1.391 109.970 108.800 -0.369 0.000 2.249 217 G HA2 -0.271 3.689 3.960 0.001 0.000 0.273 217 G HA3 -0.271 3.689 3.960 0.001 0.000 0.273 217 G C -0.065 174.484 174.900 -0.584 0.000 1.036 217 G CA 0.260 45.134 45.100 -0.377 0.000 0.824 217 G HN 0.474 nan 8.290 nan 0.000 0.504 218 S N -1.268 113.877 115.700 -0.925 0.000 2.747 218 S HA 0.918 5.389 4.470 0.001 0.000 0.300 218 S C -0.550 173.309 174.600 -1.235 0.000 1.121 218 S CA -0.486 57.148 58.200 -0.944 0.000 0.995 218 S CB 1.376 63.833 63.200 -1.239 0.000 1.113 218 S HN 0.392 nan 8.310 nan 0.000 0.547 219 F N 0.115 120.016 119.950 -0.081 0.000 2.581 219 F HA 0.631 5.159 4.527 0.002 0.000 0.311 219 F C -0.407 175.575 175.800 0.302 0.000 1.113 219 F CA -0.811 57.253 58.000 0.107 0.000 0.935 219 F CB 1.683 40.654 39.000 -0.049 0.000 1.232 219 F HN 0.327 nan 8.300 nan 0.000 0.445 220 V N 1.981 122.138 119.914 0.406 0.000 2.789 220 V HA 0.867 4.987 4.120 0.001 0.000 0.311 220 V C -0.202 175.929 176.094 0.061 0.000 1.073 220 V CA -0.472 61.934 62.300 0.178 0.000 0.921 220 V CB 1.933 33.715 31.823 -0.067 0.000 1.009 220 V HN 0.896 nan 8.190 nan 0.000 0.426 221 G N 3.160 111.963 108.800 0.006 0.000 2.483 221 G HA2 0.309 4.269 3.960 0.001 0.000 0.248 221 G HA3 0.309 4.269 3.960 0.001 0.000 0.248 221 G C 0.358 175.228 174.900 -0.051 0.000 1.248 221 G CA 0.388 45.471 45.100 -0.028 0.000 0.838 221 G HN 0.989 nan 8.290 nan 0.000 0.566 222 D N -0.500 119.874 120.400 -0.044 0.000 2.328 222 D HA 0.022 4.662 4.640 0.001 0.000 0.221 222 D C 0.892 177.159 176.300 -0.054 0.000 1.072 222 D CA 0.115 54.085 54.000 -0.051 0.000 0.850 222 D CB -0.064 40.714 40.800 -0.037 0.000 0.922 222 D HN 0.371 nan 8.370 nan 0.000 0.516 223 T N -2.302 112.215 114.554 -0.061 0.000 2.876 223 T HA 0.585 4.936 4.350 0.001 0.000 0.289 223 T C -2.979 171.670 174.700 -0.085 0.000 1.014 223 T CA -1.746 60.316 62.100 -0.064 0.000 0.986 223 T CB 2.860 71.694 68.868 -0.057 0.000 1.021 223 T HN -0.187 nan 8.240 nan 0.000 0.458 224 P HA 0.419 nan 4.420 nan 0.000 0.278 224 P C 0.490 177.709 177.300 -0.135 0.000 1.258 224 P CA -0.173 62.867 63.100 -0.100 0.000 0.811 224 P CB 0.920 32.578 31.700 -0.070 0.000 1.063 225 G N 0.126 108.829 108.800 -0.161 0.000 2.582 225 G HA2 0.357 4.318 3.960 0.001 0.000 0.232 225 G HA3 0.357 4.318 3.960 0.001 0.000 0.232 225 G C -0.474 174.347 174.900 -0.131 0.000 1.458 225 G CA -0.603 44.346 45.100 -0.250 0.000 1.062 225 G HN 0.298 nan 8.290 nan 0.000 0.566 226 F N 0.115 120.102 119.950 0.062 0.000 2.545 226 F HA 0.224 4.751 4.527 0.001 0.000 0.348 226 F C 1.868 177.670 175.800 0.004 0.000 1.163 226 F CA 0.023 58.025 58.000 0.004 0.000 1.331 226 F CB 1.120 40.081 39.000 -0.066 0.000 1.138 226 F HN 0.383 nan 8.300 nan 0.000 0.602 227 S N 0.559 116.380 115.700 0.201 0.000 2.541 227 S HA 0.285 4.756 4.470 0.001 0.000 0.219 227 S C -0.030 174.599 174.600 0.048 0.000 1.025 227 S CA -0.147 58.105 58.200 0.085 0.000 0.917 227 S CB 0.163 63.397 63.200 0.056 0.000 0.859 227 S HN 0.514 nan 8.310 nan 0.000 0.584 228 K N 0.662 121.079 120.400 0.028 0.000 2.541 228 K HA 0.732 5.053 4.320 0.001 0.000 0.250 228 K C -2.042 174.525 176.600 -0.055 0.000 0.950 228 K CA -0.444 55.829 56.287 -0.023 0.000 0.805 228 K CB 2.713 35.200 32.500 -0.023 0.000 1.166 228 K HN 0.208 nan 8.250 nan 0.000 0.430 229 V N 2.236 122.080 119.914 -0.116 0.000 2.925 229 V HA 0.339 4.460 4.120 0.001 0.000 0.311 229 V C -1.358 174.634 176.094 -0.170 0.000 1.104 229 V CA -0.598 61.590 62.300 -0.186 0.000 0.954 229 V CB 2.140 33.712 31.823 -0.418 0.000 1.022 229 V HN 0.726 nan 8.190 nan 0.000 0.427 230 E N 4.166 124.282 120.200 -0.141 0.000 2.146 230 E HA 0.462 4.813 4.350 0.001 0.000 0.282 230 E C 0.840 177.373 176.600 -0.112 0.000 0.989 230 E CA 0.151 56.478 56.400 -0.122 0.000 0.799 230 E CB 1.935 31.583 29.700 -0.087 0.000 1.088 230 E HN 0.866 nan 8.360 nan 0.000 0.397 231 A N 3.010 125.768 122.820 -0.103 0.000 1.948 231 A HA -0.203 4.118 4.320 0.001 0.000 0.220 231 A C 2.125 179.668 177.584 -0.069 0.000 1.177 231 A CA 2.193 54.190 52.037 -0.066 0.000 0.636 231 A CB -0.825 18.158 19.000 -0.028 0.000 0.815 231 A HN 0.700 nan 8.150 nan 0.000 0.449 232 T N -2.579 111.930 114.554 -0.075 0.000 3.163 232 T HA 0.061 4.412 4.350 0.001 0.000 0.260 232 T C 1.534 176.118 174.700 -0.192 0.000 1.156 232 T CA 1.094 63.133 62.100 -0.101 0.000 1.072 232 T CB -0.412 68.421 68.868 -0.060 0.000 0.937 232 T HN 0.423 nan 8.240 nan 0.000 0.528 233 M N -0.390 119.045 119.600 -0.275 0.000 2.394 233 M HA 0.198 4.679 4.480 0.001 0.000 0.264 233 M C 0.846 176.668 176.300 -0.797 0.000 1.073 233 M CA 1.323 56.306 55.300 -0.529 0.000 1.111 233 M CB -0.167 32.027 32.600 -0.676 0.000 1.401 233 M HN 0.326 nan 8.290 nan 0.000 0.448 234 F N -1.544 118.254 119.950 -0.253 0.000 2.778 234 F HA 0.214 4.741 4.527 0.001 0.000 0.314 234 F C 0.410 175.815 175.800 -0.659 0.000 1.073 234 F CA -0.258 57.524 58.000 -0.362 0.000 1.218 234 F CB 0.567 39.379 39.000 -0.314 0.000 1.037 234 F HN -0.342 nan 8.300 nan 0.000 0.594 235 V N 1.362 121.057 119.914 -0.364 0.000 2.540 235 V HA 0.268 4.389 4.120 0.001 0.000 0.302 235 V C -0.088 175.923 176.094 -0.138 0.000 1.035 235 V CA -1.659 60.410 62.300 -0.386 0.000 0.873 235 V CB 1.689 33.337 31.823 -0.292 0.000 0.992 235 V HN -0.035 nan 8.190 nan 0.000 0.428 236 K N 4.770 125.129 120.400 -0.068 0.000 2.436 236 K HA 0.109 4.430 4.320 0.001 0.000 0.275 236 K C -1.666 174.962 176.600 0.045 0.000 0.999 236 K CA -1.044 55.239 56.287 -0.005 0.000 0.980 236 K CB 0.764 33.281 32.500 0.029 0.000 0.919 236 K HN 0.356 nan 8.250 nan 0.000 0.484 237 P HA -0.235 nan 4.420 nan 0.000 0.216 237 P C 0.818 178.177 177.300 0.098 0.000 1.153 237 P CA 1.527 64.659 63.100 0.054 0.000 0.858 237 P CB 0.080 31.789 31.700 0.014 0.000 0.789 238 R N -0.025 120.525 120.500 0.082 0.000 2.285 238 R HA -0.027 4.313 4.340 0.001 0.000 0.213 238 R C 1.385 177.768 176.300 0.139 0.000 1.068 238 R CA 1.200 57.358 56.100 0.097 0.000 1.004 238 R CB -0.797 29.541 30.300 0.064 0.000 0.873 238 R HN 0.261 nan 8.270 nan 0.000 0.467 239 E N 0.745 121.047 120.200 0.171 0.000 2.476 239 E HA 0.037 4.388 4.350 0.001 0.000 0.199 239 E C 1.658 178.451 176.600 0.322 0.000 1.021 239 E CA 0.074 56.602 56.400 0.213 0.000 0.907 239 E CB 0.571 30.422 29.700 0.251 0.000 0.974 239 E HN 0.100 nan 8.360 nan 0.000 0.489 240 V N 2.836 122.975 119.914 0.376 0.000 2.380 240 V HA -0.325 3.796 4.120 0.001 0.000 0.251 240 V C 2.560 179.015 176.094 0.600 0.000 1.063 240 V CA 2.417 65.035 62.300 0.530 0.000 1.055 240 V CB -0.742 31.366 31.823 0.475 0.000 0.657 240 V HN 0.365 nan 8.190 nan 0.000 0.455 241 R N 0.880 121.703 120.500 0.538 0.000 2.200 241 R HA -0.151 4.190 4.340 0.001 0.000 0.234 241 R C 1.556 178.046 176.300 0.317 0.000 1.127 241 R CA 1.801 58.175 56.100 0.457 0.000 0.989 241 R CB -0.710 29.831 30.300 0.401 0.000 0.869 241 R HN 0.496 nan 8.270 nan 0.000 0.459 242 N N 0.058 118.801 118.700 0.071 0.000 2.515 242 N HA -0.086 4.655 4.740 0.001 0.000 0.185 242 N C 0.037 175.316 175.510 -0.385 0.000 1.109 242 N CA 0.841 53.760 53.050 -0.219 0.000 0.903 242 N CB 0.084 38.279 38.487 -0.486 0.000 0.969 242 N HN 0.404 nan 8.380 nan 0.000 0.450 243 Y N -1.218 119.239 120.300 0.260 0.000 2.584 243 Y HA 0.321 4.871 4.550 0.001 0.000 0.254 243 Y C -0.240 175.704 175.900 0.073 0.000 1.177 243 Y CA -0.723 57.486 58.100 0.181 0.000 1.216 243 Y CB -0.149 38.418 38.460 0.179 0.000 1.172 243 Y HN -0.172 nan 8.280 nan 0.000 0.529 244 F N 0.798 120.739 119.950 -0.014 0.000 2.350 244 F HA 0.348 4.876 4.527 0.001 0.000 0.365 244 F C 1.609 177.296 175.800 -0.188 0.000 1.122 244 F CA -0.849 56.977 58.000 -0.290 0.000 1.139 244 F CB 0.827 39.100 39.000 -1.211 0.000 1.220 244 F HN -0.073 nan 8.300 nan 0.000 0.499 245 R N 2.341 122.842 120.500 0.001 0.000 2.103 245 R HA -0.184 4.157 4.340 0.001 0.000 0.242 245 R C 2.044 178.362 176.300 0.030 0.000 1.142 245 R CA 2.153 58.238 56.100 -0.026 0.000 0.960 245 R CB -0.076 30.064 30.300 -0.266 0.000 0.858 245 R HN 0.709 nan 8.270 nan 0.000 0.439 246 E N -0.318 119.929 120.200 0.079 0.000 2.482 246 E HA -0.150 4.200 4.350 0.001 0.000 0.196 246 E C 1.235 178.086 176.600 0.418 0.000 1.047 246 E CA 0.649 57.166 56.400 0.195 0.000 0.869 246 E CB -0.093 29.737 29.700 0.217 0.000 0.836 246 E HN 0.328 nan 8.360 nan 0.000 0.520 247 F N 1.407 121.456 119.950 0.165 0.000 2.416 247 F HA 0.180 4.708 4.527 0.001 0.000 0.296 247 F C 2.233 178.127 175.800 0.157 0.000 1.099 247 F CA -0.150 57.928 58.000 0.130 0.000 1.427 247 F CB -0.714 38.290 39.000 0.007 0.000 1.079 247 F HN -0.035 nan 8.300 nan 0.000 0.536 248 L N 0.362 121.760 121.223 0.291 0.000 2.081 248 L HA -0.275 4.066 4.340 0.001 0.000 0.212 248 L C 2.618 179.526 176.870 0.064 0.000 1.080 248 L CA 1.830 56.763 54.840 0.155 0.000 0.754 248 L CB -0.732 41.378 42.059 0.084 0.000 0.893 248 L HN 0.166 nan 8.230 nan 0.000 0.433 249 R N -0.771 119.702 120.500 -0.044 0.000 2.092 249 R HA -0.182 4.159 4.340 0.001 0.000 0.231 249 R C 2.075 178.234 176.300 -0.235 0.000 1.119 249 R CA 1.559 57.533 56.100 -0.210 0.000 0.970 249 R CB -0.845 29.224 30.300 -0.386 0.000 0.864 249 R HN 0.230 nan 8.270 nan 0.000 0.440 250 Y N 1.769 122.121 120.300 0.088 0.000 2.220 250 Y HA -0.005 4.545 4.550 0.001 0.000 0.291 250 Y C 2.444 178.465 175.900 0.201 0.000 1.129 250 Y CA 1.111 59.302 58.100 0.151 0.000 1.161 250 Y CB -0.339 38.164 38.460 0.072 0.000 0.997 250 Y HN 0.096 nan 8.280 nan 0.000 0.522 251 Q N -1.353 118.631 119.800 0.306 0.000 2.364 251 Q HA -0.194 4.146 4.340 0.001 0.000 0.209 251 Q C 2.327 178.401 176.000 0.124 0.000 0.977 251 Q CA 1.254 57.207 55.803 0.250 0.000 0.885 251 Q CB -0.520 28.364 28.738 0.243 0.000 0.941 251 Q HN 0.533 nan 8.270 nan 0.000 0.464 252 C N 0.789 120.126 119.300 0.061 0.000 2.450 252 C HA -0.067 4.394 4.460 0.001 0.000 0.279 252 C C 2.443 177.391 174.990 -0.070 0.000 1.335 252 C CA 0.761 59.774 59.018 -0.008 0.000 1.749 252 C CB -0.380 27.338 27.740 -0.036 0.000 1.963 252 C HN 0.428 nan 8.230 nan 0.000 0.501 253 K N -1.775 118.543 120.400 -0.136 0.000 2.334 253 K HA 0.067 4.388 4.320 0.001 0.000 0.195 253 K C -0.489 175.742 176.600 -0.615 0.000 1.045 253 K CA 0.537 56.579 56.287 -0.407 0.000 1.004 253 K CB 0.109 32.258 32.500 -0.585 0.000 0.837 253 K HN 0.540 nan 8.250 nan 0.000 0.510 254 Y N 0.159 120.499 120.300 0.068 0.000 2.584 254 Y HA 0.306 4.856 4.550 0.001 0.000 0.358 254 Y C -2.253 173.682 175.900 0.057 0.000 1.028 254 Y CA -2.485 55.651 58.100 0.060 0.000 1.148 254 Y CB 1.334 39.842 38.460 0.079 0.000 1.126 254 Y HN 0.077 nan 8.280 nan 0.000 0.658 255 P HA -0.152 nan 4.420 nan 0.000 0.217 255 P C 0.621 177.963 177.300 0.069 0.000 1.148 255 P CA 1.727 64.875 63.100 0.081 0.000 0.828 255 P CB 0.460 32.184 31.700 0.040 0.000 0.783 256 D N -2.489 117.951 120.400 0.067 0.000 2.379 256 D HA 0.018 4.659 4.640 0.001 0.000 0.208 256 D C 0.315 176.606 176.300 -0.015 0.000 1.065 256 D CA 0.025 54.042 54.000 0.028 0.000 0.848 256 D CB -0.607 40.210 40.800 0.028 0.000 0.949 256 D HN 0.124 nan 8.370 nan 0.000 0.509 257 C N 2.587 121.879 119.300 -0.013 0.000 2.629 257 C HA 0.150 4.610 4.460 0.001 0.000 0.410 257 C C 2.202 176.932 174.990 -0.434 0.000 1.339 257 C CA 0.287 59.226 59.018 -0.131 0.000 1.810 257 C CB -0.413 27.293 27.740 -0.056 0.000 2.549 257 C HN 0.415 nan 8.230 nan 0.000 0.589 258 T N 2.022 116.369 114.554 -0.344 0.000 3.107 258 T HA 0.089 4.440 4.350 0.001 0.000 0.249 258 T C 0.724 175.230 174.700 -0.324 0.000 1.096 258 T CA 0.614 62.515 62.100 -0.332 0.000 1.012 258 T CB -0.393 68.432 68.868 -0.072 0.000 0.977 258 T HN 0.947 nan 8.240 nan 0.000 0.527 259 H N 1.076 120.157 119.070 0.017 0.000 2.791 259 H HA -0.167 4.390 4.556 0.001 0.000 0.302 259 H C 1.020 176.459 175.328 0.184 0.000 1.198 259 H CA 1.112 57.165 56.048 0.009 0.000 1.145 259 H CB -2.626 27.049 29.762 -0.146 0.000 1.385 259 H HN 0.770 nan 8.280 nan 0.000 0.409 260 T N -2.296 112.336 114.554 0.132 0.000 3.330 260 T HA 0.007 4.357 4.350 0.001 0.000 0.185 260 T C 1.622 176.343 174.700 0.035 0.000 0.874 260 T CA 0.324 62.478 62.100 0.091 0.000 1.268 260 T CB -0.163 68.720 68.868 0.024 0.000 1.866 260 T HN 0.267 nan 8.240 nan 0.000 0.395 261 N N 1.331 120.029 118.700 -0.004 0.000 2.398 261 N HA 0.135 4.875 4.740 0.001 0.000 0.188 261 N C -0.307 175.185 175.510 -0.031 0.000 1.122 261 N CA -0.088 52.949 53.050 -0.023 0.000 0.866 261 N CB -0.599 37.871 38.487 -0.028 0.000 0.970 261 N HN 0.508 nan 8.380 nan 0.000 0.462 262 E N 2.065 122.244 120.200 -0.035 0.000 2.406 262 E HA 0.030 4.380 4.350 0.001 0.000 0.258 262 E C -1.306 175.255 176.600 -0.066 0.000 1.043 262 E CA -1.250 55.118 56.400 -0.054 0.000 0.929 262 E CB 0.789 30.447 29.700 -0.071 0.000 0.969 262 E HN 0.307 nan 8.360 nan 0.000 0.462 263 P HA -0.133 nan 4.420 nan 0.000 0.220 263 P C 0.639 177.886 177.300 -0.089 0.000 1.148 263 P CA 1.093 64.153 63.100 -0.066 0.000 0.803 263 P CB 0.424 32.093 31.700 -0.051 0.000 0.782 264 G N -0.733 108.002 108.800 -0.108 0.000 3.690 264 G HA2 0.050 4.011 3.960 0.001 0.000 0.283 264 G HA3 0.050 4.011 3.960 0.001 0.000 0.283 264 G C 0.081 174.852 174.900 -0.216 0.000 1.057 264 G CA -0.225 44.792 45.100 -0.138 0.000 0.821 264 G HN 0.398 nan 8.290 nan 0.000 0.526 265 C N 1.618 120.788 119.300 -0.215 0.000 2.437 265 C HA 0.323 4.784 4.460 0.001 0.000 0.399 265 C C 2.230 176.997 174.990 -0.372 0.000 1.478 265 C CA 0.357 59.209 59.018 -0.277 0.000 1.538 265 C CB -0.206 27.425 27.740 -0.181 0.000 2.506 265 C HN 0.592 nan 8.230 nan 0.000 0.603 266 A N 4.912 127.441 122.820 -0.484 0.000 1.969 266 A HA -0.021 4.299 4.320 0.001 0.000 0.218 266 A C 2.084 179.203 177.584 -0.776 0.000 1.169 266 A CA 1.955 53.699 52.037 -0.488 0.000 0.635 266 A CB -0.471 18.360 19.000 -0.282 0.000 0.810 266 A HN 0.936 nan 8.150 nan 0.000 0.445 267 V N 0.081 119.487 119.914 -0.848 0.000 2.358 267 V HA -0.236 3.885 4.120 0.001 0.000 0.246 267 V C 2.435 178.035 176.094 -0.822 0.000 1.047 267 V CA 2.230 63.901 62.300 -1.047 0.000 1.035 267 V CB -0.545 30.486 31.823 -1.320 0.000 0.658 267 V HN 0.530 nan 8.190 nan 0.000 0.452 268 K N -0.257 119.734 120.400 -0.682 0.000 2.097 268 K HA -0.231 4.090 4.320 0.001 0.000 0.206 268 K C 2.200 178.553 176.600 -0.412 0.000 1.049 268 K CA 1.639 57.568 56.287 -0.597 0.000 0.933 268 K CB -0.137 32.132 32.500 -0.385 0.000 0.717 268 K HN 0.551 nan 8.250 nan 0.000 0.442 269 E N 0.718 120.699 120.200 -0.364 0.000 2.106 269 E HA -0.174 4.177 4.350 0.001 0.000 0.192 269 E C 1.873 178.327 176.600 -0.244 0.000 0.984 269 E CA 0.947 57.194 56.400 -0.254 0.000 0.806 269 E CB 0.006 29.577 29.700 -0.214 0.000 0.750 269 E HN 0.299 nan 8.360 nan 0.000 0.458 270 A N 0.442 123.051 122.820 -0.351 0.000 1.930 270 A HA -0.108 4.212 4.320 0.001 0.000 0.217 270 A C 2.357 179.826 177.584 -0.191 0.000 1.175 270 A CA 1.231 53.114 52.037 -0.258 0.000 0.627 270 A CB -0.491 18.266 19.000 -0.405 0.000 0.815 270 A HN 0.224 nan 8.150 nan 0.000 0.443 271 V N 0.198 119.948 119.914 -0.273 0.000 2.358 271 V HA -0.224 3.897 4.120 0.001 0.000 0.246 271 V C 2.568 178.590 176.094 -0.119 0.000 1.047 271 V CA 2.379 64.565 62.300 -0.190 0.000 1.035 271 V CB -0.572 31.066 31.823 -0.307 0.000 0.658 271 V HN 0.620 nan 8.190 nan 0.000 0.452 272 K N 1.340 121.654 120.400 -0.143 0.000 2.063 272 K HA -0.173 4.148 4.320 0.001 0.000 0.208 272 K C 1.488 178.050 176.600 -0.063 0.000 1.048 272 K CA 2.052 58.285 56.287 -0.091 0.000 0.928 272 K CB -0.542 31.898 32.500 -0.099 0.000 0.713 272 K HN 0.571 nan 8.250 nan 0.000 0.442 273 N N -0.998 117.662 118.700 -0.067 0.000 2.383 273 N HA 0.140 4.880 4.740 0.001 0.000 0.192 273 N C 0.348 175.845 175.510 -0.022 0.000 1.141 273 N CA 0.642 53.669 53.050 -0.038 0.000 0.851 273 N CB 0.814 39.281 38.487 -0.032 0.000 0.976 273 N HN 0.410 nan 8.380 nan 0.000 0.465 274 G N 0.615 109.400 108.800 -0.025 0.000 2.159 274 G HA2 -0.329 3.632 3.960 0.001 0.000 0.256 274 G HA3 -0.329 3.632 3.960 0.001 0.000 0.256 274 G C 0.734 175.639 174.900 0.009 0.000 0.977 274 G CA 0.389 45.484 45.100 -0.008 0.000 0.652 274 G HN 0.455 nan 8.290 nan 0.000 0.531 275 E N -0.728 119.480 120.200 0.012 0.000 2.299 275 E HA 0.275 4.626 4.350 0.001 0.000 0.193 275 E C 1.018 177.662 176.600 0.073 0.000 0.998 275 E CA 0.491 56.921 56.400 0.050 0.000 0.851 275 E CB 0.486 30.234 29.700 0.080 0.000 0.795 275 E HN 0.624 nan 8.360 nan 0.000 0.492 276 I N 1.157 121.754 120.570 0.046 0.000 2.509 276 I HA 0.106 4.276 4.170 0.001 0.000 0.293 276 I C -0.041 176.124 176.117 0.081 0.000 1.020 276 I CA -0.928 60.426 61.300 0.090 0.000 1.088 276 I CB 2.038 40.084 38.000 0.077 0.000 1.267 276 I HN -0.047 nan 8.210 nan 0.000 0.430 277 S N 3.231 119.001 115.700 0.118 0.000 2.580 277 S HA 0.095 4.566 4.470 0.001 0.000 0.274 277 S C 0.962 175.665 174.600 0.171 0.000 1.329 277 S CA -0.721 57.544 58.200 0.107 0.000 1.036 277 S CB 1.282 64.534 63.200 0.087 0.000 0.919 277 S HN 0.768 nan 8.310 nan 0.000 0.515 278 c N 2.311 120.996 118.600 0.141 0.000 2.422 278 c HA -0.030 4.540 4.570 0.001 0.000 0.279 278 c C 2.630 176.863 174.090 0.239 0.000 1.305 278 c CA 0.927 57.373 56.329 0.194 0.000 1.757 278 c CB -1.560 41.027 42.510 0.129 0.000 1.962 278 c HN 1.040 nan 8.230 nan 0.000 0.499 279 E N 0.481 120.813 120.200 0.220 0.000 2.058 279 E HA -0.157 4.194 4.350 0.001 0.000 0.194 279 E C 2.505 179.319 176.600 0.357 0.000 0.997 279 E CA 1.147 57.729 56.400 0.304 0.000 0.801 279 E CB -0.161 29.771 29.700 0.386 0.000 0.746 279 E HN 0.450 nan 8.360 nan 0.000 0.450 280 R N -0.440 120.274 120.500 0.357 0.000 2.075 280 R HA -0.114 4.227 4.340 0.001 0.000 0.232 280 R C 2.337 178.931 176.300 0.490 0.000 1.126 280 R CA 1.109 57.482 56.100 0.454 0.000 0.963 280 R CB -0.732 29.807 30.300 0.398 0.000 0.858 280 R HN 0.311 nan 8.270 nan 0.000 0.435 281 Y N 2.215 122.693 120.300 0.297 0.000 2.181 281 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 281 Y C 2.007 178.059 175.900 0.253 0.000 1.146 281 Y CA 1.471 59.736 58.100 0.276 0.000 1.164 281 Y CB -0.110 38.455 38.460 0.174 0.000 0.982 281 Y HN -0.084 nan 8.280 nan 0.000 0.515 282 K N -0.699 119.782 120.400 0.136 0.000 2.097 282 K HA -0.139 4.182 4.320 0.001 0.000 0.206 282 K C 2.320 178.973 176.600 0.088 0.000 1.049 282 K CA 1.461 57.762 56.287 0.023 0.000 0.933 282 K CB -0.234 32.326 32.500 0.100 0.000 0.717 282 K HN 0.163 nan 8.250 nan 0.000 0.442 283 S N 0.334 116.197 115.700 0.272 0.000 2.368 283 S HA -0.178 4.293 4.470 0.001 0.000 0.225 283 S C 1.646 176.473 174.600 0.379 0.000 1.030 283 S CA 1.125 59.598 58.200 0.456 0.000 0.999 283 S CB -0.347 63.202 63.200 0.581 0.000 0.844 283 S HN 0.352 nan 8.310 nan 0.000 0.459 284 Y N 2.482 122.795 120.300 0.021 0.000 2.097 284 Y HA -0.138 4.412 4.550 0.001 0.000 0.282 284 Y C 1.829 177.670 175.900 -0.098 0.000 1.152 284 Y CA 1.364 59.298 58.100 -0.277 0.000 1.136 284 Y CB -0.680 37.405 38.460 -0.625 0.000 0.975 284 Y HN 0.156 nan 8.280 nan 0.000 0.498 285 L N 0.249 121.220 121.223 -0.419 0.000 2.083 285 L HA -0.225 4.115 4.340 0.001 0.000 0.209 285 L C 2.629 179.360 176.870 -0.231 0.000 1.083 285 L CA 1.948 56.518 54.840 -0.450 0.000 0.752 285 L CB -0.629 41.200 42.059 -0.383 0.000 0.899 285 L HN 0.175 nan 8.230 nan 0.000 0.433 286 K N 0.906 121.251 120.400 -0.092 0.000 2.057 286 K HA -0.167 4.154 4.320 0.001 0.000 0.207 286 K C 2.098 178.743 176.600 0.074 0.000 1.049 286 K CA 1.319 57.584 56.287 -0.037 0.000 0.931 286 K CB -0.067 32.352 32.500 -0.136 0.000 0.714 286 K HN 0.186 nan 8.250 nan 0.000 0.440 287 I N 1.607 122.289 120.570 0.187 0.000 2.226 287 I HA -0.263 3.908 4.170 0.001 0.000 0.245 287 I C 2.069 178.196 176.117 0.017 0.000 1.100 287 I CA 1.261 62.660 61.300 0.166 0.000 1.374 287 I CB -0.246 37.873 38.000 0.198 0.000 1.057 287 I HN 0.302 nan 8.210 nan 0.000 0.413 288 I N -1.792 118.705 120.570 -0.122 0.000 3.684 288 I HA 0.080 4.250 4.170 0.001 0.000 0.304 288 I C 0.210 176.264 176.117 -0.105 0.000 1.278 288 I CA 0.027 61.245 61.300 -0.136 0.000 1.272 288 I CB -0.395 37.449 38.000 -0.260 0.000 1.029 288 I HN 0.095 nan 8.210 nan 0.000 0.458 289 K N 1.064 121.414 120.400 -0.083 0.000 3.244 289 K HA -0.097 4.224 4.320 0.001 0.000 0.270 289 K C -0.783 175.786 176.600 -0.053 0.000 1.016 289 K CA 0.181 56.435 56.287 -0.055 0.000 0.754 289 K CB -1.633 30.847 32.500 -0.034 0.000 1.326 289 K HN 0.330 nan 8.250 nan 0.000 0.465 290 V N 1.613 121.478 119.914 -0.081 0.000 2.448 290 V HA 0.330 4.450 4.120 0.001 0.000 0.295 290 V C -0.579 175.509 176.094 -0.010 0.000 1.025 290 V CA -0.876 61.389 62.300 -0.058 0.000 0.859 290 V CB 1.234 32.986 31.823 -0.118 0.000 0.988 290 V HN 0.271 nan 8.190 nan 0.000 0.431 291 Y N 6.148 126.402 120.300 -0.078 0.000 2.331 291 Y HA 0.725 5.276 4.550 0.001 0.000 0.338 291 Y C -0.997 174.876 175.900 -0.045 0.000 0.992 291 Y CA -1.101 56.960 58.100 -0.065 0.000 1.121 291 Y CB 1.281 39.710 38.460 -0.052 0.000 1.184 291 Y HN 0.521 nan 8.280 nan 0.000 0.469 292 L N 7.222 128.033 121.223 -0.687 0.000 2.343 292 L HA 0.344 4.685 4.340 0.001 0.000 0.278 292 L C 0.874 177.291 176.870 -0.755 0.000 0.996 292 L CA -0.450 54.032 54.840 -0.596 0.000 0.831 292 L CB 1.985 43.905 42.059 -0.232 0.000 1.232 292 L HN 0.778 nan 8.230 nan 0.000 0.413 293 E N 1.532 121.318 120.200 -0.690 0.000 2.118 293 E HA -0.285 4.066 4.350 0.001 0.000 0.195 293 E C 1.479 177.978 176.600 -0.168 0.000 0.992 293 E CA 1.435 57.620 56.400 -0.358 0.000 0.804 293 E CB 0.195 29.804 29.700 -0.152 0.000 0.741 293 E HN 0.691 nan 8.360 nan 0.000 0.458 294 E N 0.925 121.039 120.200 -0.143 0.000 2.273 294 E HA -0.242 4.109 4.350 0.001 0.000 0.198 294 E C 2.000 178.584 176.600 -0.028 0.000 1.002 294 E CA 0.585 56.945 56.400 -0.067 0.000 0.828 294 E CB -0.089 29.578 29.700 -0.055 0.000 0.747 294 E HN 0.174 nan 8.360 nan 0.000 0.491 295 I N 1.536 122.088 120.570 -0.029 0.000 2.315 295 I HA -0.286 3.884 4.170 0.001 0.000 0.251 295 I C 1.758 177.899 176.117 0.040 0.000 1.125 295 I CA 1.586 62.911 61.300 0.042 0.000 1.392 295 I CB -0.060 37.961 38.000 0.036 0.000 1.065 295 I HN 0.028 nan 8.210 nan 0.000 0.424 296 K N -0.005 120.408 120.400 0.022 0.000 2.147 296 K HA -0.148 4.173 4.320 0.001 0.000 0.205 296 K C 1.834 178.445 176.600 0.018 0.000 1.049 296 K CA 1.251 57.555 56.287 0.029 0.000 0.936 296 K CB -0.127 32.392 32.500 0.030 0.000 0.722 296 K HN 0.359 nan 8.250 nan 0.000 0.446 297 E N 0.552 120.756 120.200 0.006 0.000 2.250 297 E HA -0.018 4.333 4.350 0.001 0.000 0.192 297 E C 2.023 178.619 176.600 -0.006 0.000 0.986 297 E CA 0.607 57.005 56.400 -0.003 0.000 0.849 297 E CB 0.132 29.823 29.700 -0.015 0.000 0.797 297 E HN 0.306 nan 8.360 nan 0.000 0.482 298 L N -0.201 121.023 121.223 0.001 0.000 2.131 298 L HA 0.006 4.346 4.340 0.001 0.000 0.206 298 L C 0.849 177.726 176.870 0.012 0.000 1.087 298 L CA 0.460 55.295 54.840 -0.008 0.000 0.767 298 L CB 0.164 42.221 42.059 -0.002 0.000 0.917 298 L HN -0.024 nan 8.230 nan 0.000 0.441 299 c N 0.945 119.568 118.600 0.038 0.000 2.294 299 c HA 0.405 4.976 4.570 0.001 0.000 0.319 299 c C 0.989 175.100 174.090 0.034 0.000 1.164 299 c CA -0.600 55.757 56.329 0.046 0.000 1.497 299 c CB -0.303 42.256 42.510 0.081 0.000 2.061 299 c HN 0.538 nan 8.230 nan 0.000 0.438 300 R N 1.161 121.673 120.500 0.021 0.000 2.433 300 R HA 0.104 4.445 4.340 0.001 0.000 0.322 300 R C 0.801 177.106 176.300 0.009 0.000 0.808 300 R CA -0.119 55.991 56.100 0.016 0.000 1.046 300 R CB -0.081 30.226 30.300 0.012 0.000 1.740 300 R HN 0.579 nan 8.270 nan 0.000 0.490 301 E N 0.575 120.778 120.200 0.006 0.000 2.378 301 E HA 0.165 4.516 4.350 0.001 0.000 0.200 301 E C -0.488 176.109 176.600 -0.005 0.000 0.882 301 E CA -0.106 56.294 56.400 -0.001 0.000 1.061 301 E CB -0.014 29.683 29.700 -0.005 0.000 1.049 301 E HN -0.035 nan 8.360 nan 0.000 0.494 302 D N 0.000 120.396 120.400 -0.006 0.000 6.856 302 D HA 0.000 4.641 4.640 0.001 0.000 0.175 302 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 302 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683