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 1fod_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GIFPVACSDG YGGLVTTDPK TADPVYGKVF NPPRNQLPGR FTNLLDVAEA DATA SEQUENCE CPTFLRFEGG VPYVTTKTDS DRVLAQFDMS LAAKHMSNTF LAGLAQYYTQ DATA SEQUENCE YSGTINLHFM FTGPTDAKAR YMVAYAPPGM EPPKTPEAAA HCIHAEWDTG DATA SEQUENCE LNSKFTFSIP YLSAADYTYT ASDVAETTNV QGWVCLFQIT HGKADGDALV DATA SEQUENCE VLASAGKDFE LRLPVDARAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 I N -2.839 117.758 120.570 0.045 0.000 3.145 2 I HA 0.823 4.993 4.170 0.000 0.000 0.313 2 I C -0.999 175.187 176.117 0.115 0.000 1.122 2 I CA -1.381 59.971 61.300 0.087 0.000 0.987 2 I CB 2.467 40.512 38.000 0.074 0.000 1.236 2 I HN 0.440 nan 8.210 nan 0.000 0.453 3 F N 5.067 125.012 119.950 -0.009 0.000 2.541 3 F HA 0.445 4.972 4.527 0.000 0.000 0.378 3 F C -1.901 173.892 175.800 -0.012 0.000 1.068 3 F CA -1.280 56.713 58.000 -0.011 0.000 1.199 3 F CB 0.278 39.272 39.000 -0.011 0.000 1.091 3 F HN 0.355 nan 8.300 nan 0.000 0.555 4 P HA 0.432 nan 4.420 nan 0.000 0.286 4 P C -1.508 175.525 177.300 -0.445 0.000 1.261 4 P CA -0.394 62.498 63.100 -0.347 0.000 0.821 4 P CB 2.238 33.776 31.700 -0.270 0.000 1.013 5 V N 0.959 120.748 119.914 -0.207 0.000 2.891 5 V HA 0.530 4.650 4.120 0.000 0.000 0.304 5 V C -0.714 175.329 176.094 -0.085 0.000 1.171 5 V CA -0.828 61.395 62.300 -0.129 0.000 0.943 5 V CB 2.232 34.056 31.823 0.002 0.000 1.037 5 V HN 0.808 nan 8.190 nan 0.000 0.427 6 A N 3.897 126.670 122.820 -0.078 0.000 2.260 6 A HA 0.522 4.842 4.320 0.000 0.000 0.312 6 A C -0.023 177.529 177.584 -0.053 0.000 1.321 6 A CA -0.277 51.723 52.037 -0.062 0.000 0.928 6 A CB -0.060 18.899 19.000 -0.068 0.000 1.158 6 A HN 0.926 nan 8.150 nan 0.000 0.542 7 C N 3.134 122.414 119.300 -0.033 0.000 2.442 7 C HA 0.424 4.884 4.460 0.000 0.000 0.362 7 C C 0.923 175.903 174.990 -0.017 0.000 1.242 7 C CA -0.628 58.376 59.018 -0.023 0.000 1.741 7 C CB -1.346 26.391 27.740 -0.004 0.000 2.378 7 C HN 0.765 nan 8.230 nan 0.000 0.549 8 S N 2.499 118.176 115.700 -0.037 0.000 2.513 8 S HA 0.218 4.688 4.470 0.000 0.000 0.276 8 S C -0.222 174.465 174.600 0.145 0.000 1.254 8 S CA -0.475 57.727 58.200 0.005 0.000 1.053 8 S CB 0.496 63.591 63.200 -0.174 0.000 0.958 8 S HN 0.670 nan 8.310 nan 0.000 0.491 9 D N 1.427 121.912 120.400 0.141 0.000 2.424 9 D HA 0.437 5.077 4.640 0.000 0.000 0.244 9 D C 1.323 177.740 176.300 0.195 0.000 1.134 9 D CA 1.302 55.382 54.000 0.133 0.000 0.881 9 D CB 0.694 41.539 40.800 0.075 0.000 1.191 9 D HN 0.816 nan 8.370 nan 0.000 0.445 10 G N 1.194 110.056 108.800 0.103 0.000 2.213 10 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 10 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 10 G C -0.233 174.578 174.900 -0.148 0.000 0.991 10 G CA -0.170 44.910 45.100 -0.034 0.000 0.629 10 G HN 0.417 nan 8.290 nan 0.000 0.517 11 Y N -0.471 119.830 120.300 0.000 0.000 2.468 11 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 11 Y C 1.314 177.215 175.900 0.001 0.000 1.021 11 Y CA 0.107 58.207 58.100 0.001 0.000 1.079 11 Y CB 2.133 40.595 38.460 0.003 0.000 1.226 11 Y HN 0.905 nan 8.280 nan 0.000 0.460 12 G N 0.390 109.275 108.800 0.142 0.000 2.380 12 G HA2 -0.157 3.803 3.960 0.000 0.000 0.197 12 G HA3 -0.157 3.803 3.960 0.000 0.000 0.197 12 G C 0.513 175.441 174.900 0.047 0.000 1.001 12 G CA -0.419 44.734 45.100 0.089 0.000 0.668 12 G HN 1.142 nan 8.290 nan 0.000 0.483 13 G N 0.141 108.958 108.800 0.029 0.000 2.594 13 G HA2 0.563 4.523 3.960 0.000 0.000 0.243 13 G HA3 0.563 4.523 3.960 0.000 0.000 0.243 13 G C 0.259 175.164 174.900 0.008 0.000 1.229 13 G CA 0.143 45.250 45.100 0.012 0.000 0.843 13 G HN 1.127 nan 8.290 nan 0.000 0.578 14 L N 1.373 122.598 121.223 0.003 0.000 2.455 14 L HA 0.404 4.744 4.340 0.000 0.000 0.272 14 L C -0.104 176.762 176.870 -0.006 0.000 1.174 14 L CA 0.198 55.038 54.840 -0.001 0.000 0.869 14 L CB 0.879 42.935 42.059 -0.004 0.000 1.130 14 L HN 0.188 nan 8.230 nan 0.000 0.474 15 V N 4.048 123.958 119.914 -0.007 0.000 2.604 15 V HA 0.249 4.369 4.120 0.000 0.000 0.305 15 V C 1.045 177.131 176.094 -0.014 0.000 1.043 15 V CA 0.060 62.352 62.300 -0.013 0.000 0.888 15 V CB 1.654 33.468 31.823 -0.015 0.000 0.995 15 V HN 0.921 nan 8.190 nan 0.000 0.429 16 T N -0.998 113.546 114.554 -0.017 0.000 3.155 16 T HA -0.073 4.277 4.350 0.000 0.000 0.264 16 T C 0.964 175.652 174.700 -0.020 0.000 1.160 16 T CA 1.286 63.375 62.100 -0.019 0.000 1.075 16 T CB -0.048 68.807 68.868 -0.021 0.000 0.921 16 T HN 0.611 nan 8.240 nan 0.000 0.533 17 T N 2.036 116.579 114.554 -0.018 0.000 3.332 17 T HA 0.158 4.508 4.350 0.000 0.000 0.304 17 T C -0.295 174.397 174.700 -0.012 0.000 0.971 17 T CA -0.488 61.602 62.100 -0.018 0.000 0.954 17 T CB 0.044 68.899 68.868 -0.021 0.000 1.175 17 T HN 0.684 nan 8.240 nan 0.000 0.519 18 D N 1.351 121.745 120.400 -0.009 0.000 2.377 18 D HA 0.228 4.868 4.640 0.000 0.000 0.245 18 D C -2.265 174.034 176.300 -0.002 0.000 1.196 18 D CA -1.714 52.283 54.000 -0.004 0.000 0.962 18 D CB 0.781 41.581 40.800 -0.000 0.000 1.127 18 D HN 0.027 nan 8.370 nan 0.000 0.471 19 P HA 0.238 nan 4.420 nan 0.000 0.249 19 P C -0.421 176.881 177.300 0.004 0.000 1.583 19 P CA 0.011 63.113 63.100 0.003 0.000 0.988 19 P CB 0.107 31.811 31.700 0.006 0.000 1.530 20 K N 0.067 120.469 120.400 0.003 0.000 2.400 20 K HA 0.629 4.949 4.320 0.000 0.000 0.246 20 K C -0.775 175.825 176.600 -0.001 0.000 0.995 20 K CA -0.615 55.674 56.287 0.004 0.000 0.840 20 K CB 1.632 34.138 32.500 0.010 0.000 1.293 20 K HN -0.108 nan 8.250 nan 0.000 0.445 21 T N -0.879 113.674 114.554 -0.002 0.000 2.908 21 T HA 0.720 5.070 4.350 0.000 0.000 0.290 21 T C -0.076 174.622 174.700 -0.004 0.000 1.034 21 T CA -0.983 61.114 62.100 -0.005 0.000 1.010 21 T CB 1.631 70.495 68.868 -0.008 0.000 1.068 21 T HN 0.666 nan 8.240 nan 0.000 0.481 22 A N 1.402 124.219 122.820 -0.005 0.000 2.327 22 A HA 0.518 4.838 4.320 0.000 0.000 0.255 22 A C -0.039 177.544 177.584 -0.002 0.000 1.099 22 A CA -0.568 51.468 52.037 -0.003 0.000 0.801 22 A CB -0.273 18.724 19.000 -0.005 0.000 1.062 22 A HN 0.869 nan 8.150 nan 0.000 0.496 23 D N 1.498 121.898 120.400 0.000 0.000 2.308 23 D HA 0.436 5.076 4.640 0.000 0.000 0.251 23 D C -1.803 174.501 176.300 0.005 0.000 1.127 23 D CA -0.480 53.520 54.000 0.002 0.000 0.876 23 D CB 0.620 41.422 40.800 0.003 0.000 1.176 23 D HN 0.382 nan 8.370 nan 0.000 0.446 24 P HA 0.096 nan 4.420 nan 0.000 0.277 24 P C 0.301 177.619 177.300 0.030 0.000 1.240 24 P CA -0.432 62.678 63.100 0.016 0.000 0.798 24 P CB 1.475 33.179 31.700 0.008 0.000 0.979 25 V N -1.613 118.335 119.914 0.057 0.000 3.426 25 V HA 0.320 4.440 4.120 0.000 0.000 0.271 25 V C -0.178 176.015 176.094 0.165 0.000 1.530 25 V CA 0.139 62.488 62.300 0.081 0.000 1.021 25 V CB -0.602 31.258 31.823 0.061 0.000 0.824 25 V HN 0.462 nan 8.190 nan 0.000 0.432 26 Y N 2.117 122.406 120.300 -0.019 0.000 2.535 26 Y HA 0.808 5.358 4.550 0.000 0.000 0.341 26 Y C 0.588 176.472 175.900 -0.027 0.000 1.041 26 Y CA -0.551 57.538 58.100 -0.018 0.000 1.307 26 Y CB 0.845 39.295 38.460 -0.016 0.000 1.095 26 Y HN 0.315 nan 8.280 nan 0.000 0.534 27 G N 2.544 111.270 108.800 -0.123 0.000 2.562 27 G HA2 0.336 4.296 3.960 0.000 0.000 0.275 27 G HA3 0.336 4.296 3.960 0.000 0.000 0.275 27 G C -0.469 174.309 174.900 -0.204 0.000 1.196 27 G CA -0.688 44.330 45.100 -0.137 0.000 0.908 27 G HN 0.663 nan 8.290 nan 0.000 0.524 28 K N -2.001 118.310 120.400 -0.150 0.000 3.162 28 K HA -0.173 4.147 4.320 0.000 0.000 0.268 28 K C -0.077 176.423 176.600 -0.167 0.000 1.062 28 K CA 0.568 56.775 56.287 -0.133 0.000 0.769 28 K CB -1.896 30.591 32.500 -0.021 0.000 1.274 28 K HN 0.833 nan 8.250 nan 0.000 0.478 29 V N -1.176 118.599 119.914 -0.232 0.000 2.483 29 V HA 0.711 4.832 4.120 0.000 0.000 0.295 29 V C -0.348 175.564 176.094 -0.304 0.000 1.035 29 V CA -0.701 61.516 62.300 -0.138 0.000 0.896 29 V CB 1.004 32.823 31.823 -0.007 0.000 0.986 29 V HN 0.152 nan 8.190 nan 0.000 0.447 30 F N 4.600 124.546 119.950 -0.006 0.000 2.427 30 F HA 0.572 5.099 4.527 0.000 0.000 0.346 30 F C 0.671 176.473 175.800 0.002 0.000 1.120 30 F CA -0.476 57.521 58.000 -0.004 0.000 1.033 30 F CB 1.535 40.529 39.000 -0.009 0.000 1.126 30 F HN 0.553 nan 8.300 nan 0.000 0.462 31 N N 3.494 122.265 118.700 0.118 0.000 2.493 31 N HA 0.357 5.097 4.740 0.000 0.000 0.275 31 N C -2.342 173.218 175.510 0.083 0.000 1.186 31 N CA -1.352 51.741 53.050 0.072 0.000 0.978 31 N CB 0.328 38.834 38.487 0.030 0.000 1.184 31 N HN 0.264 nan 8.380 nan 0.000 0.487 32 P HA 0.184 nan 4.420 nan 0.000 0.267 32 P C -2.348 174.974 177.300 0.038 0.000 1.200 32 P CA -0.529 62.597 63.100 0.044 0.000 0.772 32 P CB -0.408 31.311 31.700 0.031 0.000 0.855 33 P HA 0.139 nan 4.420 nan 0.000 0.268 33 P C 0.052 177.362 177.300 0.016 0.000 1.204 33 P CA -0.017 63.098 63.100 0.025 0.000 0.768 33 P CB 0.445 32.157 31.700 0.021 0.000 0.842 34 R N 1.476 121.983 120.500 0.012 0.000 2.592 34 R HA 0.121 4.461 4.340 0.000 0.000 0.439 34 R C -0.316 175.985 176.300 0.003 0.000 0.995 34 R CA -0.565 55.539 56.100 0.006 0.000 1.141 34 R CB -0.100 30.200 30.300 0.001 0.000 1.495 34 R HN 0.401 nan 8.270 nan 0.000 0.579 35 N N 1.243 119.946 118.700 0.006 0.000 2.514 35 N HA -0.006 4.734 4.740 0.000 0.000 0.277 35 N C -0.543 174.970 175.510 0.004 0.000 1.126 35 N CA 0.014 53.066 53.050 0.004 0.000 0.978 35 N CB 1.325 39.815 38.487 0.006 0.000 1.106 35 N HN 0.344 nan 8.380 nan 0.000 0.461 36 Q N -0.743 119.059 119.800 0.002 0.000 2.503 36 Q HA -0.130 4.210 4.340 0.000 0.000 0.267 36 Q C -0.701 175.301 176.000 0.004 0.000 1.030 36 Q CA 0.325 56.130 55.803 0.003 0.000 1.041 36 Q CB -1.021 27.720 28.738 0.004 0.000 1.406 36 Q HN 0.646 nan 8.270 nan 0.000 0.524 37 L N 1.502 122.727 121.223 0.003 0.000 2.453 37 L HA 0.174 4.514 4.340 0.000 0.000 0.272 37 L C -1.332 175.544 176.870 0.009 0.000 1.182 37 L CA -1.095 53.747 54.840 0.005 0.000 0.858 37 L CB -0.020 42.040 42.059 0.001 0.000 1.120 37 L HN 0.012 nan 8.230 nan 0.000 0.474 38 P HA 0.223 nan 4.420 nan 0.000 0.272 38 P C 0.475 177.794 177.300 0.031 0.000 1.223 38 P CA 0.006 63.117 63.100 0.018 0.000 0.784 38 P CB 0.784 32.492 31.700 0.014 0.000 0.923 39 G N 0.427 109.252 108.800 0.041 0.000 2.143 39 G HA2 -0.266 3.694 3.960 0.000 0.000 0.249 39 G HA3 -0.266 3.694 3.960 0.000 0.000 0.249 39 G C 0.300 175.280 174.900 0.133 0.000 0.981 39 G CA 0.003 45.149 45.100 0.076 0.000 0.665 39 G HN 0.751 nan 8.290 nan 0.000 0.528 40 R N 0.406 120.955 120.500 0.082 0.000 2.537 40 R HA 0.545 4.885 4.340 0.000 0.000 0.280 40 R C 0.250 176.640 176.300 0.151 0.000 1.058 40 R CA -0.121 56.009 56.100 0.050 0.000 1.057 40 R CB -0.143 30.152 30.300 -0.007 0.000 0.973 40 R HN 0.664 nan 8.270 nan 0.000 0.438 41 F N 0.593 120.545 119.950 0.003 0.000 2.563 41 F HA 0.562 5.089 4.527 0.000 0.000 0.316 41 F C 0.287 176.099 175.800 0.019 0.000 1.076 41 F CA -1.021 56.984 58.000 0.009 0.000 0.921 41 F CB 1.841 40.847 39.000 0.011 0.000 1.209 41 F HN 0.389 nan 8.300 nan 0.000 0.462 42 T N 0.308 114.928 114.554 0.110 0.000 3.038 42 T HA 0.173 4.523 4.350 0.000 0.000 0.244 42 T C -0.229 174.531 174.700 0.100 0.000 1.016 42 T CA 0.462 62.587 62.100 0.040 0.000 1.098 42 T CB -0.239 68.654 68.868 0.042 0.000 0.954 42 T HN 0.666 nan 8.240 nan 0.000 0.469 43 N N 0.903 119.715 118.700 0.186 0.000 2.430 43 N HA 0.314 5.054 4.740 0.000 0.000 0.290 43 N C 0.305 175.969 175.510 0.256 0.000 1.063 43 N CA -0.310 52.845 53.050 0.175 0.000 0.883 43 N CB 1.019 39.575 38.487 0.114 0.000 1.465 43 N HN -0.195 nan 8.380 nan 0.000 0.493 44 L N 3.016 124.407 121.223 0.280 0.000 2.129 44 L HA -0.088 4.252 4.340 0.000 0.000 0.212 44 L C 1.558 178.568 176.870 0.233 0.000 1.087 44 L CA 1.538 56.557 54.840 0.298 0.000 0.757 44 L CB -0.817 41.413 42.059 0.285 0.000 0.896 44 L HN 0.760 nan 8.230 nan 0.000 0.434 45 L N -1.092 120.232 121.223 0.169 0.000 2.552 45 L HA -0.117 4.223 4.340 0.000 0.000 0.227 45 L C 1.918 178.853 176.870 0.108 0.000 1.146 45 L CA 0.162 55.094 54.840 0.154 0.000 0.858 45 L CB -0.430 41.717 42.059 0.148 0.000 0.969 45 L HN 0.221 nan 8.230 nan 0.000 0.451 46 D N 0.081 120.538 120.400 0.096 0.000 2.117 46 D HA -0.160 4.480 4.640 0.000 0.000 0.198 46 D C 2.230 178.528 176.300 -0.004 0.000 0.982 46 D CA 1.539 55.571 54.000 0.053 0.000 0.828 46 D CB -0.008 40.836 40.800 0.073 0.000 0.967 46 D HN 0.276 nan 8.370 nan 0.000 0.464 47 V N 0.035 119.928 119.914 -0.034 0.000 2.871 47 V HA 0.103 4.224 4.120 0.000 0.000 0.256 47 V C 1.993 177.974 176.094 -0.188 0.000 1.082 47 V CA 1.601 63.781 62.300 -0.200 0.000 1.105 47 V CB -0.208 31.333 31.823 -0.470 0.000 0.713 47 V HN 0.090 nan 8.190 nan 0.000 0.473 48 A N 0.003 122.848 122.820 0.043 0.000 2.014 48 A HA -0.083 4.237 4.320 0.000 0.000 0.218 48 A C 2.090 179.671 177.584 -0.004 0.000 1.163 48 A CA 1.620 53.737 52.037 0.132 0.000 0.652 48 A CB -0.391 18.734 19.000 0.208 0.000 0.808 48 A HN 0.705 nan 8.150 nan 0.000 0.449 49 E N -0.480 119.712 120.200 -0.013 0.000 2.086 49 E HA 0.055 4.405 4.350 0.000 0.000 0.190 49 E C 2.149 178.707 176.600 -0.071 0.000 0.975 49 E CA 0.727 57.108 56.400 -0.032 0.000 0.813 49 E CB -0.149 29.547 29.700 -0.007 0.000 0.768 49 E HN 0.565 nan 8.360 nan 0.000 0.457 50 A N 0.370 123.133 122.820 -0.095 0.000 2.123 50 A HA -0.015 4.305 4.320 0.000 0.000 0.214 50 A C 1.018 178.498 177.584 -0.173 0.000 1.152 50 A CA 0.306 52.274 52.037 -0.116 0.000 0.728 50 A CB 0.071 19.011 19.000 -0.100 0.000 0.814 50 A HN 0.271 nan 8.150 nan 0.000 0.464 51 C N 1.861 121.030 119.300 -0.220 0.000 2.521 51 C HA 0.442 4.902 4.460 0.000 0.000 0.291 51 C C -2.519 172.301 174.990 -0.283 0.000 1.074 51 C CA -1.805 57.048 59.018 -0.276 0.000 1.495 51 C CB 0.293 27.828 27.740 -0.343 0.000 1.862 51 C HN 0.416 nan 8.230 nan 0.000 0.418 52 P HA 0.263 nan 4.420 nan 0.000 0.271 52 P C -0.046 177.041 177.300 -0.354 0.000 1.216 52 P CA 0.745 63.658 63.100 -0.311 0.000 0.776 52 P CB 1.062 32.457 31.700 -0.508 0.000 0.881 53 T N -0.562 113.842 114.554 -0.251 0.000 2.932 53 T HA 0.586 4.937 4.350 0.000 0.000 0.289 53 T C -0.003 174.600 174.700 -0.162 0.000 1.039 53 T CA -0.715 61.240 62.100 -0.243 0.000 1.024 53 T CB 0.578 69.414 68.868 -0.052 0.000 1.090 53 T HN 0.070 nan 8.240 nan 0.000 0.496 54 F N 0.958 120.887 119.950 -0.036 0.000 2.471 54 F HA 0.447 4.974 4.527 0.000 0.000 0.353 54 F C 0.607 176.351 175.800 -0.092 0.000 1.113 54 F CA -1.014 56.966 58.000 -0.032 0.000 1.262 54 F CB 0.143 39.137 39.000 -0.010 0.000 1.146 54 F HN 0.344 nan 8.300 nan 0.000 0.578 55 L N 2.803 124.079 121.223 0.089 0.000 2.475 55 L HA 0.394 4.734 4.340 0.000 0.000 0.253 55 L C 0.178 176.824 176.870 -0.374 0.000 1.198 55 L CA -0.174 54.534 54.840 -0.221 0.000 0.814 55 L CB 0.455 42.325 42.059 -0.316 0.000 1.134 55 L HN 0.548 nan 8.230 nan 0.000 0.478 56 R N 0.694 120.776 120.500 -0.697 0.000 2.476 56 R HA 0.462 4.802 4.340 0.000 0.000 0.305 56 R C -1.616 174.143 176.300 -0.903 0.000 0.965 56 R CA -0.428 55.297 56.100 -0.624 0.000 0.867 56 R CB 0.742 30.803 30.300 -0.398 0.000 1.176 56 R HN 0.343 nan 8.270 nan 0.000 0.447 57 F N 0.987 120.831 119.950 -0.177 0.000 2.518 57 F HA 0.321 4.848 4.527 0.000 0.000 0.338 57 F C 0.723 176.425 175.800 -0.164 0.000 1.065 57 F CA -0.918 57.007 58.000 -0.125 0.000 1.012 57 F CB 0.810 39.789 39.000 -0.036 0.000 1.297 57 F HN 0.443 nan 8.300 nan 0.000 0.489 58 E N 0.162 120.444 120.200 0.136 0.000 2.493 58 E HA 0.346 4.696 4.350 0.000 0.000 0.255 58 E C 0.682 177.277 176.600 -0.008 0.000 0.999 58 E CA 1.211 57.628 56.400 0.028 0.000 0.934 58 E CB -0.041 29.698 29.700 0.064 0.000 0.940 58 E HN 0.801 nan 8.360 nan 0.000 0.473 59 G N 2.805 111.577 108.800 -0.046 0.000 2.255 59 G HA2 -0.182 3.778 3.960 0.000 0.000 0.196 59 G HA3 -0.182 3.778 3.960 0.000 0.000 0.196 59 G C 0.655 175.501 174.900 -0.090 0.000 0.998 59 G CA -0.176 44.889 45.100 -0.059 0.000 0.656 59 G HN 1.392 nan 8.290 nan 0.000 0.490 60 G N -1.170 107.562 108.800 -0.114 0.000 2.341 60 G HA2 0.275 4.235 3.960 0.000 0.000 0.278 60 G HA3 0.275 4.235 3.960 0.000 0.000 0.278 60 G C 0.351 175.152 174.900 -0.165 0.000 1.111 60 G CA 0.809 45.829 45.100 -0.134 0.000 0.982 60 G HN 2.191 nan 8.290 nan 0.000 0.502 61 V N -2.628 117.158 119.914 -0.215 0.000 2.925 61 V HA 0.900 5.020 4.120 0.000 0.000 0.311 61 V C -1.753 174.191 176.094 -0.251 0.000 1.104 61 V CA -1.724 60.356 62.300 -0.367 0.000 0.954 61 V CB 2.307 33.668 31.823 -0.769 0.000 1.022 61 V HN 0.069 nan 8.190 nan 0.000 0.427 62 P HA 0.183 nan 4.420 nan 0.000 0.255 62 P C -0.732 176.799 177.300 0.385 0.000 1.357 62 P CA 0.531 63.660 63.100 0.048 0.000 0.839 62 P CB -0.607 30.944 31.700 -0.248 0.000 1.356 63 Y N -3.836 116.659 120.300 0.326 0.000 2.655 63 Y HA 0.702 5.252 4.550 0.000 0.000 0.336 63 Y C -1.408 174.405 175.900 -0.145 0.000 1.154 63 Y CA -1.925 56.232 58.100 0.094 0.000 1.055 63 Y CB 0.584 39.071 38.460 0.046 0.000 1.295 63 Y HN -0.359 nan 8.280 nan 0.000 0.465 64 V N 1.792 121.703 119.914 -0.006 0.000 2.604 64 V HA 0.668 4.788 4.120 0.000 0.000 0.305 64 V C -0.495 175.665 176.094 0.109 0.000 1.043 64 V CA -0.213 62.014 62.300 -0.122 0.000 0.888 64 V CB 2.215 33.767 31.823 -0.452 0.000 0.995 64 V HN 1.079 nan 8.190 nan 0.000 0.429 65 T N 0.573 115.194 114.554 0.113 0.000 2.925 65 T HA 0.547 4.897 4.350 0.000 0.000 0.285 65 T C -0.004 174.724 174.700 0.047 0.000 1.021 65 T CA -0.443 61.711 62.100 0.089 0.000 1.042 65 T CB 1.470 70.388 68.868 0.083 0.000 1.037 65 T HN 0.821 nan 8.240 nan 0.000 0.481 66 T N 0.723 115.297 114.554 0.033 0.000 2.761 66 T HA 0.347 4.697 4.350 0.000 0.000 0.296 66 T C 0.223 174.846 174.700 -0.129 0.000 0.934 66 T CA -1.024 61.056 62.100 -0.033 0.000 1.091 66 T CB 0.226 69.065 68.868 -0.047 0.000 0.896 66 T HN 0.862 nan 8.240 nan 0.000 0.515 67 K N 1.896 122.237 120.400 -0.098 0.000 2.126 67 K HA 0.399 4.719 4.320 0.000 0.000 0.257 67 K C -0.443 176.091 176.600 -0.110 0.000 1.007 67 K CA -0.733 55.507 56.287 -0.077 0.000 0.928 67 K CB 1.258 33.745 32.500 -0.022 0.000 1.013 67 K HN 0.570 nan 8.250 nan 0.000 0.473 68 T N 1.525 116.056 114.554 -0.038 0.000 3.198 68 T HA 0.225 4.575 4.350 0.000 0.000 0.352 68 T C -1.751 172.974 174.700 0.043 0.000 1.197 68 T CA -0.498 61.623 62.100 0.035 0.000 1.427 68 T CB -0.289 68.602 68.868 0.038 0.000 0.983 68 T HN 0.880 nan 8.240 nan 0.000 0.560 69 D N 0.692 121.116 120.400 0.041 0.000 2.865 69 D HA 0.178 4.819 4.640 0.000 0.000 0.343 69 D C 0.789 177.105 176.300 0.026 0.000 1.372 69 D CA -0.138 53.879 54.000 0.028 0.000 0.862 69 D CB 0.250 41.060 40.800 0.018 0.000 1.425 69 D HN 0.218 nan 8.370 nan 0.000 0.501 70 S N -1.352 114.358 115.700 0.017 0.000 2.527 70 S HA 0.060 4.530 4.470 0.000 0.000 0.222 70 S C 0.462 175.072 174.600 0.017 0.000 0.985 70 S CA 0.489 58.695 58.200 0.011 0.000 0.921 70 S CB -0.414 62.789 63.200 0.004 0.000 0.772 70 S HN 0.549 nan 8.310 nan 0.000 0.529 71 D N 1.585 121.999 120.400 0.022 0.000 2.317 71 D HA 0.230 4.870 4.640 0.000 0.000 0.252 71 D C 0.647 176.974 176.300 0.045 0.000 1.174 71 D CA -0.137 53.882 54.000 0.032 0.000 0.866 71 D CB 0.585 41.399 40.800 0.024 0.000 1.127 71 D HN 0.081 nan 8.370 nan 0.000 0.467 72 R N 2.628 123.177 120.500 0.082 0.000 2.468 72 R HA 0.182 4.522 4.340 0.000 0.000 0.280 72 R C -0.387 176.006 176.300 0.156 0.000 0.963 72 R CA -0.343 55.826 56.100 0.115 0.000 1.083 72 R CB 0.799 31.171 30.300 0.120 0.000 1.200 72 R HN 0.257 nan 8.270 nan 0.000 0.541 73 V N 2.001 121.949 119.914 0.057 0.000 2.385 73 V HA 0.023 4.143 4.120 0.000 0.000 0.269 73 V C 0.798 176.833 176.094 -0.099 0.000 1.043 73 V CA 0.019 62.234 62.300 -0.142 0.000 0.906 73 V CB 1.473 33.220 31.823 -0.126 0.000 0.995 73 V HN 0.166 nan 8.190 nan 0.000 0.467 74 L N 4.945 126.087 121.223 -0.135 0.000 2.221 74 L HA 0.583 4.923 4.340 0.000 0.000 0.202 74 L C 0.873 177.710 176.870 -0.056 0.000 1.074 74 L CA 1.415 56.216 54.840 -0.066 0.000 0.795 74 L CB -0.055 41.982 42.059 -0.036 0.000 0.960 74 L HN 0.779 nan 8.230 nan 0.000 0.458 75 A N -1.113 121.674 122.820 -0.055 0.000 2.612 75 A HA 0.672 4.992 4.320 0.000 0.000 0.293 75 A C -1.263 176.333 177.584 0.021 0.000 1.075 75 A CA -0.415 51.682 52.037 0.099 0.000 0.680 75 A CB 1.376 20.584 19.000 0.347 0.000 1.279 75 A HN 0.051 nan 8.150 nan 0.000 0.411 76 Q N 0.527 120.378 119.800 0.085 0.000 2.280 76 Q HA 0.631 4.971 4.340 0.000 0.000 0.259 76 Q C -1.897 174.157 176.000 0.089 0.000 0.964 76 Q CA -0.465 55.330 55.803 -0.012 0.000 0.844 76 Q CB 1.439 30.139 28.738 -0.064 0.000 1.334 76 Q HN 1.068 nan 8.270 nan 0.000 0.423 77 F N -0.426 119.522 119.950 -0.004 0.000 2.685 77 F HA 0.606 5.133 4.527 0.000 0.000 0.315 77 F C -0.934 174.953 175.800 0.145 0.000 1.126 77 F CA -1.276 56.691 58.000 -0.056 0.000 0.950 77 F CB 0.900 39.558 39.000 -0.569 0.000 1.360 77 F HN 0.182 nan 8.300 nan 0.000 0.469 78 D N 2.313 122.895 120.400 0.302 0.000 2.351 78 D HA 0.118 4.758 4.640 0.000 0.000 0.251 78 D C 0.226 176.574 176.300 0.080 0.000 1.137 78 D CA 0.079 54.115 54.000 0.059 0.000 0.879 78 D CB 1.132 41.988 40.800 0.093 0.000 1.181 78 D HN 0.453 nan 8.370 nan 0.000 0.448 79 M N 2.332 121.893 119.600 -0.064 0.000 3.282 79 M HA -0.002 4.478 4.480 0.000 0.000 0.242 79 M C -0.274 176.081 176.300 0.091 0.000 1.568 79 M CA 0.428 55.769 55.300 0.069 0.000 1.668 79 M CB -1.585 31.084 32.600 0.115 0.000 1.236 79 M HN 0.148 nan 8.290 nan 0.000 0.527 80 S N 2.174 117.954 115.700 0.134 0.000 2.540 80 S HA 0.451 4.921 4.470 0.000 0.000 0.275 80 S C 0.436 175.086 174.600 0.084 0.000 1.123 80 S CA -0.711 57.556 58.200 0.111 0.000 0.907 80 S CB 1.010 64.271 63.200 0.101 0.000 1.081 80 S HN 0.498 nan 8.310 nan 0.000 0.476 81 L N 3.255 124.495 121.223 0.028 0.000 2.622 81 L HA 0.292 4.632 4.340 0.000 0.000 0.233 81 L C 1.919 178.788 176.870 -0.002 0.000 1.156 81 L CA 1.303 56.129 54.840 -0.022 0.000 0.866 81 L CB -1.150 40.866 42.059 -0.072 0.000 0.980 81 L HN 0.838 nan 8.230 nan 0.000 0.448 82 A N -1.237 121.602 122.820 0.033 0.000 2.430 82 A HA 0.540 4.860 4.320 0.000 0.000 0.243 82 A C 1.252 178.860 177.584 0.040 0.000 1.254 82 A CA 0.186 52.238 52.037 0.024 0.000 0.914 82 A CB -0.235 18.786 19.000 0.036 0.000 0.998 82 A HN 0.217 nan 8.150 nan 0.000 0.515 83 A N 0.248 123.110 122.820 0.069 0.000 2.466 83 A HA 0.285 4.605 4.320 0.000 0.000 0.238 83 A C 1.312 178.920 177.584 0.040 0.000 1.074 83 A CA 0.512 52.619 52.037 0.116 0.000 0.774 83 A CB 0.209 19.324 19.000 0.192 0.000 1.015 83 A HN 0.435 nan 8.150 nan 0.000 0.498 84 K N -0.303 120.127 120.400 0.050 0.000 2.155 84 K HA -0.136 4.184 4.320 0.000 0.000 0.203 84 K C 1.322 177.760 176.600 -0.271 0.000 1.052 84 K CA 1.562 57.787 56.287 -0.103 0.000 0.948 84 K CB -0.219 32.209 32.500 -0.120 0.000 0.728 84 K HN 0.887 nan 8.250 nan 0.000 0.448 85 H N -0.363 118.530 119.070 -0.296 0.000 2.489 85 H HA -0.025 4.531 4.556 0.000 0.000 0.293 85 H C 1.333 176.345 175.328 -0.527 0.000 1.066 85 H CA 1.259 56.967 56.048 -0.567 0.000 1.305 85 H CB 0.175 29.323 29.762 -1.024 0.000 1.386 85 H HN 0.144 nan 8.280 nan 0.000 0.551 86 M N -0.180 119.279 119.600 -0.235 0.000 2.371 86 M HA 0.103 4.583 4.480 0.000 0.000 0.246 86 M C 1.737 177.958 176.300 -0.131 0.000 1.103 86 M CA 0.403 55.599 55.300 -0.174 0.000 1.010 86 M CB -0.108 32.434 32.600 -0.096 0.000 1.457 86 M HN 0.270 nan 8.290 nan 0.000 0.486 87 S N 0.338 115.955 115.700 -0.138 0.000 2.515 87 S HA -0.014 4.456 4.470 0.000 0.000 0.231 87 S C 1.109 175.659 174.600 -0.084 0.000 0.987 87 S CA 0.744 58.883 58.200 -0.101 0.000 0.936 87 S CB -0.307 62.833 63.200 -0.100 0.000 0.766 87 S HN 0.384 nan 8.310 nan 0.000 0.528 88 N N 2.062 120.710 118.700 -0.087 0.000 2.235 88 N HA 0.132 4.872 4.740 0.000 0.000 0.209 88 N C 0.121 175.629 175.510 -0.003 0.000 1.122 88 N CA 0.459 53.484 53.050 -0.042 0.000 0.845 88 N CB 0.694 39.154 38.487 -0.047 0.000 1.004 88 N HN 0.711 nan 8.380 nan 0.000 0.499 89 T N -2.840 111.702 114.554 -0.020 0.000 2.913 89 T HA 0.189 4.539 4.350 0.000 0.000 0.287 89 T C 1.139 175.869 174.700 0.051 0.000 1.008 89 T CA -0.720 61.389 62.100 0.016 0.000 1.067 89 T CB 0.995 69.845 68.868 -0.030 0.000 0.996 89 T HN 0.013 nan 8.240 nan 0.000 0.513 90 F N 1.385 121.295 119.950 -0.067 0.000 2.134 90 F HA 0.018 4.545 4.527 0.000 0.000 0.299 90 F C 1.842 177.614 175.800 -0.046 0.000 1.097 90 F CA 0.987 58.955 58.000 -0.055 0.000 1.264 90 F CB -0.484 38.467 39.000 -0.082 0.000 1.001 90 F HN 0.523 nan 8.300 nan 0.000 0.479 91 L N 0.873 122.070 121.223 -0.044 0.000 1.990 91 L HA -0.181 4.159 4.340 0.000 0.000 0.213 91 L C 2.583 179.354 176.870 -0.165 0.000 1.072 91 L CA 2.278 57.025 54.840 -0.155 0.000 0.755 91 L CB -1.453 40.507 42.059 -0.165 0.000 0.889 91 L HN 0.207 nan 8.230 nan 0.000 0.432 92 A N -1.147 121.597 122.820 -0.127 0.000 1.969 92 A HA -0.044 4.276 4.320 0.000 0.000 0.218 92 A C 2.318 179.824 177.584 -0.131 0.000 1.169 92 A CA 1.421 53.394 52.037 -0.108 0.000 0.635 92 A CB -1.377 17.570 19.000 -0.089 0.000 0.810 92 A HN 0.524 nan 8.150 nan 0.000 0.445 93 G N -0.488 108.215 108.800 -0.161 0.000 2.408 93 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 93 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 93 G C 1.542 176.356 174.900 -0.143 0.000 1.150 93 G CA 0.866 45.871 45.100 -0.157 0.000 0.776 93 G HN 0.398 nan 8.290 nan 0.000 0.542 94 L N 0.458 121.527 121.223 -0.257 0.000 2.027 94 L HA -0.013 4.327 4.340 0.000 0.000 0.206 94 L C 3.342 180.311 176.870 0.165 0.000 1.074 94 L CA 1.210 56.022 54.840 -0.046 0.000 0.745 94 L CB -0.423 41.533 42.059 -0.171 0.000 0.898 94 L HN 0.340 nan 8.230 nan 0.000 0.433 95 A N 0.067 122.932 122.820 0.074 0.000 2.076 95 A HA -0.249 4.071 4.320 0.000 0.000 0.220 95 A C 2.049 179.683 177.584 0.083 0.000 1.160 95 A CA 1.634 53.765 52.037 0.156 0.000 0.653 95 A CB -0.526 18.516 19.000 0.069 0.000 0.801 95 A HN 0.724 nan 8.150 nan 0.000 0.455 96 Q N -2.320 117.397 119.800 -0.139 0.000 2.435 96 Q HA -0.077 4.263 4.340 0.000 0.000 0.207 96 Q C 0.368 176.079 176.000 -0.481 0.000 0.956 96 Q CA 0.964 56.560 55.803 -0.345 0.000 0.917 96 Q CB -0.329 28.093 28.738 -0.526 0.000 0.997 96 Q HN 0.663 nan 8.270 nan 0.000 0.497 97 Y N -0.237 120.009 120.300 -0.091 0.000 2.571 97 Y HA 0.340 4.890 4.550 0.000 0.000 0.275 97 Y C -0.766 174.697 175.900 -0.729 0.000 1.179 97 Y CA -0.655 57.236 58.100 -0.348 0.000 1.242 97 Y CB 0.275 38.524 38.460 -0.351 0.000 1.126 97 Y HN 0.032 nan 8.280 nan 0.000 0.524 98 Y N -1.728 118.605 120.300 0.056 0.000 2.534 98 Y HA 0.286 4.836 4.550 0.000 0.000 0.345 98 Y C 1.178 177.087 175.900 0.015 0.000 1.031 98 Y CA -1.149 56.977 58.100 0.042 0.000 1.022 98 Y CB 1.583 40.079 38.460 0.059 0.000 1.292 98 Y HN -0.072 nan 8.280 nan 0.000 0.459 99 T N -2.566 112.069 114.554 0.135 0.000 3.037 99 T HA 0.307 4.657 4.350 0.000 0.000 0.251 99 T C 0.121 174.911 174.700 0.149 0.000 1.079 99 T CA 0.429 62.559 62.100 0.050 0.000 1.067 99 T CB 0.160 68.986 68.868 -0.070 0.000 0.948 99 T HN 0.620 nan 8.240 nan 0.000 0.496 100 Q N 0.128 120.039 119.800 0.185 0.000 2.421 100 Q HA 0.614 4.954 4.340 0.000 0.000 0.280 100 Q C -1.778 174.334 176.000 0.188 0.000 1.085 100 Q CA -1.309 54.617 55.803 0.205 0.000 0.807 100 Q CB 2.593 31.362 28.738 0.051 0.000 1.405 100 Q HN 0.579 nan 8.270 nan 0.000 0.419 101 Y N -2.126 118.234 120.300 0.099 0.000 2.644 101 Y HA 0.887 5.437 4.550 0.000 0.000 0.338 101 Y C -1.150 174.681 175.900 -0.114 0.000 1.119 101 Y CA -0.974 57.065 58.100 -0.102 0.000 1.060 101 Y CB 1.886 40.232 38.460 -0.190 0.000 1.294 101 Y HN 0.535 nan 8.280 nan 0.000 0.472 102 S N 0.110 115.485 115.700 -0.543 0.000 2.570 102 S HA 0.782 5.252 4.470 0.000 0.000 0.270 102 S C -0.416 173.913 174.600 -0.452 0.000 1.149 102 S CA 0.099 57.770 58.200 -0.881 0.000 0.837 102 S CB 1.244 63.901 63.200 -0.904 0.000 1.124 102 S HN 2.127 nan 8.310 nan 0.000 0.465 103 G N 1.455 110.033 108.800 -0.371 0.000 2.582 103 G HA2 -0.091 3.869 3.960 0.000 0.000 0.222 103 G HA3 -0.091 3.869 3.960 0.000 0.000 0.222 103 G C -0.591 174.482 174.900 0.288 0.000 1.311 103 G CA -0.323 44.773 45.100 -0.006 0.000 0.915 103 G HN 0.951 nan 8.290 nan 0.000 0.528 104 T N 0.641 115.336 114.554 0.235 0.000 2.869 104 T HA 0.591 4.941 4.350 0.000 0.000 0.295 104 T C 0.522 175.320 174.700 0.164 0.000 0.987 104 T CA 0.288 62.481 62.100 0.156 0.000 1.109 104 T CB 0.776 69.662 68.868 0.030 0.000 0.932 104 T HN 0.569 nan 8.240 nan 0.000 0.518 105 I N 3.540 124.132 120.570 0.036 0.000 2.465 105 I HA 0.356 4.526 4.170 0.000 0.000 0.291 105 I C -0.333 175.717 176.117 -0.111 0.000 1.014 105 I CA -1.003 60.237 61.300 -0.099 0.000 1.093 105 I CB 1.743 39.690 38.000 -0.089 0.000 1.267 105 I HN 0.449 nan 8.210 nan 0.000 0.431 106 N N 5.907 124.512 118.700 -0.158 0.000 2.372 106 N HA 0.522 5.262 4.740 0.000 0.000 0.291 106 N C -1.131 174.191 175.510 -0.315 0.000 1.024 106 N CA -0.554 52.350 53.050 -0.244 0.000 0.873 106 N CB 2.094 40.408 38.487 -0.289 0.000 1.206 106 N HN 0.249 nan 8.380 nan 0.000 0.486 107 L N 2.697 123.721 121.223 -0.331 0.000 2.322 107 L HA 0.391 4.731 4.340 0.000 0.000 0.279 107 L C 0.031 176.406 176.870 -0.825 0.000 1.036 107 L CA -0.462 54.118 54.840 -0.434 0.000 0.807 107 L CB 0.721 42.655 42.059 -0.208 0.000 1.226 107 L HN 0.443 nan 8.230 nan 0.000 0.433 108 H N 3.590 122.332 119.070 -0.546 0.000 2.538 108 H HA 0.459 5.015 4.556 0.000 0.000 0.353 108 H C -1.307 173.685 175.328 -0.560 0.000 1.109 108 H CA -0.345 55.456 56.048 -0.412 0.000 1.192 108 H CB 1.572 31.200 29.762 -0.223 0.000 1.555 108 H HN 0.295 nan 8.280 nan 0.000 0.518 109 F N 2.291 122.344 119.950 0.172 0.000 2.460 109 F HA 0.350 4.877 4.527 0.000 0.000 0.341 109 F C 0.221 176.173 175.800 0.254 0.000 1.130 109 F CA -0.585 57.554 58.000 0.233 0.000 0.962 109 F CB 1.725 40.902 39.000 0.296 0.000 1.171 109 F HN 0.247 nan 8.300 nan 0.000 0.436 110 M N 4.777 124.611 119.600 0.389 0.000 2.181 110 M HA 0.445 4.925 4.480 0.000 0.000 0.323 110 M C -1.465 175.041 176.300 0.343 0.000 1.004 110 M CA -0.834 54.665 55.300 0.331 0.000 0.941 110 M CB 1.152 33.888 32.600 0.228 0.000 1.579 110 M HN 0.540 nan 8.290 nan 0.000 0.427 111 F N 3.284 123.372 119.950 0.229 0.000 2.443 111 F HA 0.313 4.840 4.527 0.000 0.000 0.353 111 F C 0.532 176.411 175.800 0.132 0.000 1.101 111 F CA 0.752 58.867 58.000 0.192 0.000 1.226 111 F CB 1.168 40.312 39.000 0.240 0.000 1.140 111 F HN 0.606 nan 8.300 nan 0.000 0.557 112 T N 4.191 118.313 114.554 -0.721 0.000 3.111 112 T HA 0.266 4.616 4.350 0.000 0.000 0.284 112 T C 0.510 174.832 174.700 -0.630 0.000 0.983 112 T CA 0.130 61.931 62.100 -0.498 0.000 0.900 112 T CB -0.385 68.313 68.868 -0.285 0.000 1.132 112 T HN 0.768 nan 8.240 nan 0.000 0.531 113 G N 2.903 110.961 108.800 -1.236 0.000 2.562 113 G HA2 0.538 4.498 3.960 0.000 0.000 0.275 113 G HA3 0.538 4.498 3.960 0.000 0.000 0.275 113 G C -2.279 172.511 174.900 -0.184 0.000 1.196 113 G CA -0.997 43.720 45.100 -0.639 0.000 0.908 113 G HN 0.096 nan 8.290 nan 0.000 0.524 114 P HA 0.065 nan 4.420 nan 0.000 0.274 114 P C 0.841 178.216 177.300 0.125 0.000 1.260 114 P CA -0.119 63.005 63.100 0.040 0.000 0.793 114 P CB 0.669 32.388 31.700 0.031 0.000 1.048 115 T N -0.673 113.938 114.554 0.095 0.000 2.929 115 T HA -0.120 4.230 4.350 0.000 0.000 0.271 115 T C 0.922 175.682 174.700 0.100 0.000 1.085 115 T CA 1.716 63.879 62.100 0.105 0.000 1.125 115 T CB -0.874 68.036 68.868 0.070 0.000 0.874 115 T HN 0.576 nan 8.240 nan 0.000 0.494 116 D N 0.174 120.626 120.400 0.088 0.000 2.427 116 D HA 0.332 4.973 4.640 0.000 0.000 0.224 116 D C -0.040 176.312 176.300 0.086 0.000 1.157 116 D CA -0.258 53.784 54.000 0.068 0.000 0.828 116 D CB -0.111 40.717 40.800 0.047 0.000 0.974 116 D HN 0.340 nan 8.370 nan 0.000 0.498 117 A N 0.652 123.560 122.820 0.147 0.000 2.291 117 A HA 0.573 4.893 4.320 0.000 0.000 0.311 117 A C -0.182 177.494 177.584 0.153 0.000 1.224 117 A CA -0.752 51.408 52.037 0.205 0.000 0.821 117 A CB 1.274 20.470 19.000 0.326 0.000 1.172 117 A HN 0.018 nan 8.150 nan 0.000 0.494 118 K N 0.960 121.363 120.400 0.005 0.000 2.375 118 K HA 0.840 5.160 4.320 0.000 0.000 0.249 118 K C -0.749 175.687 176.600 -0.273 0.000 0.942 118 K CA -0.610 55.579 56.287 -0.164 0.000 0.806 118 K CB 2.717 35.151 32.500 -0.111 0.000 1.227 118 K HN 0.882 nan 8.250 nan 0.000 0.430 119 A N 1.713 124.246 122.820 -0.478 0.000 2.606 119 A HA 0.680 5.000 4.320 0.000 0.000 0.293 119 A C -1.542 175.594 177.584 -0.747 0.000 1.082 119 A CA -0.772 50.896 52.037 -0.614 0.000 0.685 119 A CB 1.882 20.399 19.000 -0.806 0.000 1.284 119 A HN 0.732 nan 8.150 nan 0.000 0.408 120 R N 0.767 120.764 120.500 -0.839 0.000 2.513 120 R HA 0.674 5.014 4.340 0.000 0.000 0.301 120 R C -1.963 173.753 176.300 -0.974 0.000 0.968 120 R CA -0.314 55.324 56.100 -0.770 0.000 0.872 120 R CB 1.014 31.044 30.300 -0.449 0.000 1.177 120 R HN 0.718 nan 8.270 nan 0.000 0.444 121 Y N 2.796 122.522 120.300 -0.958 0.000 2.587 121 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 121 Y C 0.085 175.411 175.900 -0.958 0.000 1.065 121 Y CA -1.013 56.446 58.100 -1.068 0.000 1.126 121 Y CB 2.227 39.699 38.460 -1.646 0.000 1.279 121 Y HN 0.395 nan 8.280 nan 0.000 0.489 122 M N 2.010 121.408 119.600 -0.338 0.000 2.324 122 M HA 0.645 5.125 4.480 0.000 0.000 0.288 122 M C -2.405 173.958 176.300 0.105 0.000 1.097 122 M CA -0.802 54.465 55.300 -0.054 0.000 0.928 122 M CB 1.823 34.395 32.600 -0.048 0.000 1.648 122 M HN 0.543 nan 8.290 nan 0.000 0.460 123 V N 4.413 124.407 119.914 0.133 0.000 2.495 123 V HA 0.979 5.099 4.120 0.000 0.000 0.298 123 V C -1.026 175.041 176.094 -0.045 0.000 1.031 123 V CA -0.134 62.173 62.300 0.011 0.000 0.871 123 V CB 1.656 33.410 31.823 -0.116 0.000 0.988 123 V HN 0.982 nan 8.190 nan 0.000 0.432 124 A N 5.459 128.355 122.820 0.128 0.000 2.414 124 A HA 0.742 5.062 4.320 0.000 0.000 0.306 124 A C -1.799 175.960 177.584 0.291 0.000 1.054 124 A CA -0.554 51.619 52.037 0.226 0.000 0.724 124 A CB 1.521 20.679 19.000 0.263 0.000 1.267 124 A HN 1.087 nan 8.150 nan 0.000 0.418 125 Y N 2.160 122.612 120.300 0.254 0.000 2.353 125 Y HA 0.576 5.126 4.550 0.000 0.000 0.340 125 Y C 0.107 176.134 175.900 0.211 0.000 0.972 125 Y CA -1.173 57.065 58.100 0.231 0.000 1.157 125 Y CB 0.995 39.605 38.460 0.250 0.000 1.157 125 Y HN 0.845 nan 8.280 nan 0.000 0.495 126 A N 10.156 132.773 122.820 -0.339 0.000 2.294 126 A HA 0.531 4.851 4.320 0.000 0.000 0.316 126 A C -2.711 174.614 177.584 -0.431 0.000 1.359 126 A CA -1.715 50.210 52.037 -0.186 0.000 0.956 126 A CB -0.210 18.888 19.000 0.163 0.000 1.155 126 A HN 0.600 nan 8.150 nan 0.000 0.544 127 P HA 0.335 nan 4.420 nan 0.000 0.279 127 P C -2.772 174.506 177.300 -0.036 0.000 1.252 127 P CA -1.509 61.400 63.100 -0.318 0.000 0.811 127 P CB 0.761 32.389 31.700 -0.119 0.000 1.035 128 P HA 0.135 nan 4.420 nan 0.000 0.274 128 P C 0.697 178.050 177.300 0.088 0.000 1.237 128 P CA 0.513 63.610 63.100 -0.005 0.000 0.793 128 P CB 0.350 31.970 31.700 -0.134 0.000 0.977 129 G N 0.487 109.378 108.800 0.152 0.000 2.284 129 G HA2 -0.117 3.843 3.960 0.000 0.000 0.201 129 G HA3 -0.117 3.843 3.960 0.000 0.000 0.201 129 G C 0.001 174.968 174.900 0.111 0.000 0.998 129 G CA 0.341 45.504 45.100 0.105 0.000 0.651 129 G HN 0.768 nan 8.290 nan 0.000 0.489 130 M N -1.305 118.385 119.600 0.150 0.000 2.813 130 M HA 0.796 5.276 4.480 0.000 0.000 0.270 130 M C -0.916 175.398 176.300 0.023 0.000 1.267 130 M CA -1.006 54.341 55.300 0.078 0.000 0.822 130 M CB 1.249 33.868 32.600 0.033 0.000 1.671 130 M HN -0.070 nan 8.290 nan 0.000 0.468 131 E N 2.647 122.786 120.200 -0.101 0.000 2.373 131 E HA 0.298 4.648 4.350 0.000 0.000 0.267 131 E C -2.265 174.095 176.600 -0.400 0.000 1.032 131 E CA -1.490 54.721 56.400 -0.315 0.000 0.889 131 E CB 0.629 30.203 29.700 -0.210 0.000 0.984 131 E HN 0.368 nan 8.360 nan 0.000 0.425 132 P HA 0.083 nan 4.420 nan 0.000 0.271 132 P C -2.551 174.603 177.300 -0.243 0.000 1.216 132 P CA -1.199 61.568 63.100 -0.555 0.000 0.776 132 P CB 0.209 31.310 31.700 -0.999 0.000 0.881 133 P HA 0.119 nan 4.420 nan 0.000 0.268 133 P C -0.022 177.345 177.300 0.113 0.000 1.205 133 P CA -0.009 63.107 63.100 0.027 0.000 0.771 133 P CB 0.851 32.590 31.700 0.065 0.000 0.858 134 K N 0.128 120.576 120.400 0.081 0.000 2.353 134 K HA 0.144 4.464 4.320 0.000 0.000 0.195 134 K C 0.691 177.429 176.600 0.230 0.000 1.031 134 K CA 0.399 56.763 56.287 0.129 0.000 1.079 134 K CB 0.234 32.753 32.500 0.031 0.000 0.857 134 K HN 0.608 nan 8.250 nan 0.000 0.535 135 T N -3.412 111.187 114.554 0.075 0.000 2.909 135 T HA 0.313 4.663 4.350 0.000 0.000 0.299 135 T C -2.517 171.791 174.700 -0.653 0.000 1.073 135 T CA -2.290 59.728 62.100 -0.137 0.000 0.999 135 T CB 2.124 70.925 68.868 -0.112 0.000 1.098 135 T HN -0.336 nan 8.240 nan 0.000 0.477 136 P HA -0.138 nan 4.420 nan 0.000 0.217 136 P C 1.126 178.053 177.300 -0.621 0.000 1.151 136 P CA 1.248 63.716 63.100 -1.054 0.000 0.849 136 P CB 0.135 31.459 31.700 -0.626 0.000 0.787 137 E N -0.598 119.368 120.200 -0.390 0.000 2.072 137 E HA -0.112 4.238 4.350 0.000 0.000 0.191 137 E C 2.150 178.628 176.600 -0.203 0.000 0.985 137 E CA 1.542 57.784 56.400 -0.263 0.000 0.801 137 E CB -1.182 28.429 29.700 -0.148 0.000 0.750 137 E HN 0.168 nan 8.360 nan 0.000 0.452 138 A N 0.899 123.628 122.820 -0.152 0.000 1.897 138 A HA 0.026 4.346 4.320 0.000 0.000 0.215 138 A C 2.353 179.914 177.584 -0.037 0.000 1.181 138 A CA 1.581 53.612 52.037 -0.010 0.000 0.620 138 A CB -0.795 18.191 19.000 -0.023 0.000 0.821 138 A HN 0.269 nan 8.150 nan 0.000 0.443 139 A N 0.027 122.723 122.820 -0.208 0.000 2.024 139 A HA 0.141 4.461 4.320 0.000 0.000 0.220 139 A C 2.397 179.825 177.584 -0.261 0.000 1.164 139 A CA 1.874 53.790 52.037 -0.201 0.000 0.643 139 A CB -0.944 17.818 19.000 -0.397 0.000 0.806 139 A HN 1.144 nan 8.150 nan 0.000 0.451 140 A N -0.726 121.808 122.820 -0.477 0.000 2.042 140 A HA -0.253 4.067 4.320 0.000 0.000 0.222 140 A C 1.805 179.218 177.584 -0.285 0.000 1.167 140 A CA 1.725 53.423 52.037 -0.565 0.000 0.649 140 A CB -0.917 17.713 19.000 -0.617 0.000 0.809 140 A HN 0.717 nan 8.150 nan 0.000 0.457 141 H N -1.732 117.368 119.070 0.049 0.000 2.547 141 H HA 0.111 4.667 4.556 0.000 0.000 0.266 141 H C 0.729 176.124 175.328 0.113 0.000 0.988 141 H CA 0.155 56.251 56.048 0.080 0.000 1.147 141 H CB -0.528 29.252 29.762 0.029 0.000 1.365 141 H HN 0.460 nan 8.280 nan 0.000 0.589 142 C N 0.925 120.335 119.300 0.184 0.000 2.403 142 C HA 0.264 4.724 4.460 0.000 0.000 0.361 142 C C 1.431 176.560 174.990 0.231 0.000 1.274 142 C CA -0.791 58.342 59.018 0.191 0.000 2.433 142 C CB 0.727 28.569 27.740 0.170 0.000 2.323 142 C HN 0.269 nan 8.230 nan 0.000 0.614 143 I N 3.488 124.197 120.570 0.232 0.000 2.662 143 I HA 0.118 4.288 4.170 0.000 0.000 0.285 143 I C 0.742 177.049 176.117 0.316 0.000 1.161 143 I CA 1.178 62.623 61.300 0.241 0.000 1.415 143 I CB -0.266 37.922 38.000 0.315 0.000 1.385 143 I HN 0.777 nan 8.210 nan 0.000 0.552 144 H N 5.135 124.339 119.070 0.223 0.000 2.990 144 H HA 0.882 5.438 4.556 0.000 0.000 0.343 144 H C -1.776 173.611 175.328 0.099 0.000 1.270 144 H CA -1.296 54.814 56.048 0.103 0.000 1.118 144 H CB 1.750 31.530 29.762 0.032 0.000 1.861 144 H HN 0.528 nan 8.280 nan 0.000 0.544 145 A N 0.967 123.862 122.820 0.125 0.000 2.515 145 A HA 0.497 4.817 4.320 0.000 0.000 0.298 145 A C -1.100 176.642 177.584 0.264 0.000 1.059 145 A CA -0.715 51.453 52.037 0.217 0.000 0.698 145 A CB 2.475 21.683 19.000 0.346 0.000 1.289 145 A HN 0.788 nan 8.150 nan 0.000 0.404 146 E N 0.541 120.872 120.200 0.219 0.000 2.266 146 E HA 0.673 5.023 4.350 0.000 0.000 0.268 146 E C -1.518 175.129 176.600 0.078 0.000 0.879 146 E CA -0.584 55.874 56.400 0.098 0.000 0.762 146 E CB 1.696 31.414 29.700 0.031 0.000 1.199 146 E HN 0.786 nan 8.360 nan 0.000 0.422 147 W N 2.814 123.899 121.300 -0.359 0.000 3.025 147 W HA 0.558 5.218 4.660 0.000 0.000 0.343 147 W C -1.739 174.659 176.519 -0.202 0.000 1.246 147 W CA -0.701 56.424 57.345 -0.366 0.000 1.178 147 W CB 0.482 29.471 29.460 -0.784 0.000 1.463 147 W HN 0.433 nan 8.180 nan 0.000 0.578 148 D N -0.497 119.849 120.400 -0.090 0.000 2.614 148 D HA 0.533 5.173 4.640 0.000 0.000 0.264 148 D C -0.280 176.018 176.300 -0.003 0.000 1.092 148 D CA -0.578 53.301 54.000 -0.201 0.000 1.071 148 D CB 0.956 41.647 40.800 -0.182 0.000 1.443 148 D HN 0.519 nan 8.370 nan 0.000 0.528 149 T N -3.370 111.120 114.554 -0.108 0.000 2.882 149 T HA 0.670 5.020 4.350 0.000 0.000 0.287 149 T C 0.679 175.400 174.700 0.035 0.000 1.014 149 T CA 0.089 62.168 62.100 -0.034 0.000 1.049 149 T CB 1.140 69.806 68.868 -0.336 0.000 1.001 149 T HN 0.923 nan 8.240 nan 0.000 0.525 150 G N 0.120 108.984 108.800 0.107 0.000 2.435 150 G HA2 0.311 4.271 3.960 0.000 0.000 0.228 150 G HA3 0.311 4.271 3.960 0.000 0.000 0.228 150 G C 0.275 175.251 174.900 0.126 0.000 1.198 150 G CA -0.329 44.829 45.100 0.097 0.000 0.948 150 G HN 0.765 nan 8.290 nan 0.000 0.487 151 L N 0.299 121.586 121.223 0.106 0.000 2.013 151 L HA -0.022 4.318 4.340 0.000 0.000 0.212 151 L C 0.916 177.860 176.870 0.123 0.000 1.073 151 L CA 1.281 56.183 54.840 0.104 0.000 0.753 151 L CB -0.334 41.775 42.059 0.083 0.000 0.890 151 L HN 0.435 nan 8.230 nan 0.000 0.432 152 N N -0.581 118.202 118.700 0.138 0.000 2.408 152 N HA -0.001 4.739 4.740 0.000 0.000 0.257 152 N C 0.986 176.620 175.510 0.207 0.000 1.064 152 N CA 0.123 53.265 53.050 0.153 0.000 0.952 152 N CB 1.063 39.640 38.487 0.149 0.000 1.093 152 N HN 0.163 nan 8.380 nan 0.000 0.490 153 S N 1.982 117.806 115.700 0.207 0.000 2.527 153 S HA -0.026 4.444 4.470 0.000 0.000 0.222 153 S C 0.634 175.418 174.600 0.307 0.000 0.985 153 S CA 0.454 58.817 58.200 0.270 0.000 0.921 153 S CB 0.309 63.640 63.200 0.219 0.000 0.772 153 S HN 0.502 nan 8.310 nan 0.000 0.529 154 K N 0.075 120.625 120.400 0.250 0.000 2.259 154 K HA 0.558 4.878 4.320 0.000 0.000 0.252 154 K C -1.867 174.878 176.600 0.241 0.000 0.936 154 K CA -1.013 55.421 56.287 0.245 0.000 0.810 154 K CB 1.199 33.795 32.500 0.161 0.000 1.143 154 K HN 0.144 nan 8.250 nan 0.000 0.427 155 F N 1.807 121.762 119.950 0.008 0.000 2.540 155 F HA 0.484 5.011 4.527 0.000 0.000 0.317 155 F C -1.165 174.586 175.800 -0.082 0.000 1.104 155 F CA -0.239 57.632 58.000 -0.216 0.000 0.913 155 F CB 2.277 40.711 39.000 -0.943 0.000 1.170 155 F HN 0.418 nan 8.300 nan 0.000 0.450 156 T N 6.257 120.284 114.554 -0.878 0.000 2.861 156 T HA 0.517 4.867 4.350 0.000 0.000 0.287 156 T C -1.912 172.359 174.700 -0.716 0.000 1.003 156 T CA -0.373 61.357 62.100 -0.617 0.000 0.977 156 T CB 1.231 69.877 68.868 -0.369 0.000 0.996 156 T HN 0.429 nan 8.240 nan 0.000 0.448 157 F N 1.909 121.547 119.950 -0.520 0.000 2.539 157 F HA 0.519 5.046 4.527 0.000 0.000 0.318 157 F C -0.286 175.417 175.800 -0.161 0.000 1.135 157 F CA -0.680 57.169 58.000 -0.252 0.000 0.915 157 F CB 1.707 40.752 39.000 0.076 0.000 1.176 157 F HN 0.427 nan 8.300 nan 0.000 0.440 158 S N 6.726 121.981 115.700 -0.742 0.000 2.416 158 S HA 0.396 4.866 4.470 0.000 0.000 0.287 158 S C -0.126 174.084 174.600 -0.651 0.000 1.139 158 S CA -0.559 57.308 58.200 -0.556 0.000 1.058 158 S CB 0.014 62.957 63.200 -0.429 0.000 0.967 158 S HN 0.314 nan 8.310 nan 0.000 0.495 159 I N 6.856 127.271 120.570 -0.258 0.000 2.517 159 I HA 0.200 4.370 4.170 0.000 0.000 0.285 159 I C -1.745 174.238 176.117 -0.223 0.000 1.106 159 I CA -2.788 58.414 61.300 -0.162 0.000 1.402 159 I CB -0.431 37.548 38.000 -0.036 0.000 1.399 159 I HN 0.307 nan 8.210 nan 0.000 0.535 160 P HA 0.119 nan 4.420 nan 0.000 0.282 160 P C -1.126 176.047 177.300 -0.212 0.000 1.249 160 P CA -0.431 62.542 63.100 -0.211 0.000 0.806 160 P CB 0.840 32.436 31.700 -0.173 0.000 0.984 161 Y N 3.655 123.871 120.300 -0.140 0.000 2.452 161 Y HA 0.404 4.954 4.550 0.000 0.000 0.348 161 Y C -1.100 174.740 175.900 -0.100 0.000 0.985 161 Y CA -0.295 57.743 58.100 -0.104 0.000 1.214 161 Y CB 0.309 38.722 38.460 -0.079 0.000 1.136 161 Y HN 0.142 nan 8.280 nan 0.000 0.523 162 L N 5.855 126.754 121.223 -0.540 0.000 2.404 162 L HA 0.563 4.903 4.340 0.000 0.000 0.272 162 L C -0.865 175.714 176.870 -0.485 0.000 0.980 162 L CA -0.388 54.260 54.840 -0.321 0.000 0.836 162 L CB 1.322 43.352 42.059 -0.049 0.000 1.238 162 L HN 0.681 nan 8.230 nan 0.000 0.408 163 S N 1.236 116.672 115.700 -0.441 0.000 2.587 163 S HA 0.735 5.205 4.470 0.000 0.000 0.269 163 S C 0.736 175.250 174.600 -0.143 0.000 1.154 163 S CA 0.233 58.240 58.200 -0.321 0.000 0.824 163 S CB 1.424 64.328 63.200 -0.495 0.000 1.118 163 S HN 0.703 nan 8.310 nan 0.000 0.462 164 A N 1.861 124.627 122.820 -0.089 0.000 1.877 164 A HA 0.452 4.772 4.320 0.000 0.000 0.216 164 A C 1.255 178.821 177.584 -0.030 0.000 1.186 164 A CA 1.714 53.722 52.037 -0.048 0.000 0.620 164 A CB -1.226 17.749 19.000 -0.042 0.000 0.822 164 A HN 1.355 nan 8.150 nan 0.000 0.443 165 A N -0.967 121.836 122.820 -0.028 0.000 2.257 165 A HA 0.484 4.804 4.320 0.000 0.000 0.289 165 A C 0.335 177.938 177.584 0.031 0.000 1.095 165 A CA 0.061 52.093 52.037 -0.007 0.000 0.836 165 A CB 0.324 19.309 19.000 -0.026 0.000 1.111 165 A HN 0.218 nan 8.150 nan 0.000 0.497 166 D N -1.444 118.935 120.400 -0.035 0.000 2.305 166 D HA 0.144 4.784 4.640 0.000 0.000 0.206 166 D C -0.711 175.186 176.300 -0.673 0.000 0.974 166 D CA 1.463 55.319 54.000 -0.240 0.000 0.871 166 D CB 0.028 40.675 40.800 -0.255 0.000 0.947 166 D HN 0.473 nan 8.370 nan 0.000 0.516 167 Y N -0.579 119.642 120.300 -0.132 0.000 2.499 167 Y HA 0.433 4.984 4.550 0.000 0.000 0.347 167 Y C 0.445 176.248 175.900 -0.163 0.000 0.987 167 Y CA -0.991 56.966 58.100 -0.238 0.000 1.044 167 Y CB 2.046 40.403 38.460 -0.171 0.000 1.245 167 Y HN -0.330 nan 8.280 nan 0.000 0.461 168 T N -1.960 112.533 114.554 -0.102 0.000 2.901 168 T HA 0.516 4.866 4.350 0.000 0.000 0.293 168 T C -1.264 173.483 174.700 0.079 0.000 1.084 168 T CA -1.028 61.008 62.100 -0.107 0.000 1.008 168 T CB 1.069 69.899 68.868 -0.063 0.000 1.170 168 T HN 0.221 nan 8.240 nan 0.000 0.509 169 Y N 1.662 122.036 120.300 0.122 0.000 2.411 169 Y HA 0.269 4.819 4.550 0.000 0.000 0.333 169 Y C 2.300 178.382 175.900 0.303 0.000 1.186 169 Y CA -0.642 57.564 58.100 0.176 0.000 1.381 169 Y CB 0.296 38.825 38.460 0.115 0.000 1.273 169 Y HN 0.975 nan 8.280 nan 0.000 0.546 170 T N -0.921 113.891 114.554 0.431 0.000 2.937 170 T HA 0.263 4.613 4.350 0.000 0.000 0.260 170 T C 0.957 175.766 174.700 0.182 0.000 1.051 170 T CA 0.432 62.717 62.100 0.309 0.000 1.141 170 T CB -0.277 68.734 68.868 0.239 0.000 0.879 170 T HN 0.600 nan 8.240 nan 0.000 0.459 171 A N 1.002 123.895 122.820 0.122 0.000 2.313 171 A HA 0.672 4.992 4.320 0.000 0.000 0.261 171 A C 0.303 177.952 177.584 0.109 0.000 1.090 171 A CA -0.473 51.601 52.037 0.061 0.000 0.807 171 A CB 0.607 19.596 19.000 -0.018 0.000 1.055 171 A HN 0.395 nan 8.150 nan 0.000 0.492 172 S N -1.785 113.961 115.700 0.077 0.000 2.599 172 S HA 0.530 5.000 4.470 0.000 0.000 0.294 172 S C -0.085 174.556 174.600 0.069 0.000 1.094 172 S CA -0.356 57.900 58.200 0.095 0.000 0.931 172 S CB 1.763 65.014 63.200 0.085 0.000 1.093 172 S HN 0.766 nan 8.310 nan 0.000 0.488 173 D N 0.763 121.208 120.400 0.076 0.000 2.526 173 D HA 0.355 4.995 4.640 0.000 0.000 0.293 173 D C -0.765 175.567 176.300 0.053 0.000 1.081 173 D CA 0.603 54.638 54.000 0.058 0.000 0.924 173 D CB 0.944 41.785 40.800 0.069 0.000 1.498 173 D HN 0.379 nan 8.370 nan 0.000 0.497 174 V N 0.637 120.589 119.914 0.062 0.000 2.782 174 V HA 0.335 4.455 4.120 0.000 0.000 0.249 174 V C -0.911 175.222 176.094 0.064 0.000 1.793 174 V CA -1.111 61.225 62.300 0.059 0.000 0.874 174 V CB 0.962 32.816 31.823 0.053 0.000 1.347 174 V HN 0.229 nan 8.190 nan 0.000 0.465 175 A N 3.645 126.504 122.820 0.065 0.000 2.507 175 A HA 0.469 4.789 4.320 0.000 0.000 0.281 175 A C 0.211 177.824 177.584 0.048 0.000 1.154 175 A CA 0.831 52.904 52.037 0.059 0.000 0.828 175 A CB -0.330 18.717 19.000 0.078 0.000 1.069 175 A HN 0.796 nan 8.150 nan 0.000 0.522 176 E N 1.257 121.481 120.200 0.040 0.000 2.393 176 E HA 0.377 4.727 4.350 0.000 0.000 0.265 176 E C 0.749 177.347 176.600 -0.003 0.000 0.941 176 E CA -0.681 55.734 56.400 0.026 0.000 0.801 176 E CB 1.262 30.986 29.700 0.042 0.000 1.313 176 E HN 0.425 nan 8.360 nan 0.000 0.435 177 T N 0.187 114.729 114.554 -0.021 0.000 2.635 177 T HA -0.203 4.147 4.350 0.000 0.000 0.267 177 T C 1.785 176.427 174.700 -0.096 0.000 1.040 177 T CA 2.382 64.450 62.100 -0.053 0.000 1.156 177 T CB -0.409 68.432 68.868 -0.045 0.000 0.863 177 T HN 0.705 nan 8.240 nan 0.000 0.430 178 T N 0.819 115.289 114.554 -0.141 0.000 2.995 178 T HA -0.056 4.294 4.350 0.000 0.000 0.269 178 T C 1.591 176.167 174.700 -0.205 0.000 1.091 178 T CA 1.367 63.269 62.100 -0.330 0.000 1.128 178 T CB -0.315 68.234 68.868 -0.531 0.000 0.891 178 T HN 0.652 nan 8.240 nan 0.000 0.492 179 N N -0.133 118.573 118.700 0.011 0.000 2.317 179 N HA 0.200 4.940 4.740 0.000 0.000 0.199 179 N C -0.286 175.271 175.510 0.080 0.000 1.145 179 N CA -0.373 52.759 53.050 0.137 0.000 0.882 179 N CB 0.609 39.222 38.487 0.209 0.000 1.113 179 N HN 0.265 nan 8.380 nan 0.000 0.486 180 V N 1.306 121.223 119.914 0.005 0.000 2.483 180 V HA 0.348 4.468 4.120 0.000 0.000 0.297 180 V C -0.875 175.141 176.094 -0.129 0.000 1.027 180 V CA -0.507 61.751 62.300 -0.070 0.000 0.855 180 V CB 1.821 33.572 31.823 -0.120 0.000 0.995 180 V HN 0.096 nan 8.190 nan 0.000 0.424 181 Q N 3.896 123.624 119.800 -0.120 0.000 2.242 181 Q HA 0.466 4.806 4.340 0.000 0.000 0.246 181 Q C 0.800 176.692 176.000 -0.181 0.000 0.883 181 Q CA 0.748 56.500 55.803 -0.085 0.000 0.984 181 Q CB 0.319 29.083 28.738 0.044 0.000 1.096 181 Q HN 1.163 nan 8.270 nan 0.000 0.452 182 G N -0.123 108.313 108.800 -0.607 0.000 2.593 182 G HA2 -0.219 3.741 3.960 0.000 0.000 0.237 182 G HA3 -0.219 3.741 3.960 0.000 0.000 0.237 182 G C -0.908 173.333 174.900 -1.098 0.000 1.312 182 G CA -0.418 44.041 45.100 -1.069 0.000 0.896 182 G HN 0.239 nan 8.290 nan 0.000 0.574 183 W N -1.320 119.921 121.300 -0.098 0.000 2.950 183 W HA 0.595 5.255 4.660 0.000 0.000 0.340 183 W C -0.202 176.240 176.519 -0.129 0.000 1.139 183 W CA -0.291 56.985 57.345 -0.115 0.000 1.188 183 W CB 1.758 31.143 29.460 -0.126 0.000 1.426 183 W HN 0.923 nan 8.180 nan 0.000 0.531 184 V N 2.059 121.904 119.914 -0.117 0.000 2.459 184 V HA 0.633 4.753 4.120 0.000 0.000 0.295 184 V C -0.887 175.077 176.094 -0.216 0.000 1.029 184 V CA -0.386 61.830 62.300 -0.141 0.000 0.874 184 V CB 1.021 32.707 31.823 -0.228 0.000 0.985 184 V HN 0.612 nan 8.190 nan 0.000 0.438 185 C N 7.546 126.820 119.300 -0.042 0.000 2.271 185 C HA 0.643 5.103 4.460 0.000 0.000 0.323 185 C C -0.295 174.598 174.990 -0.163 0.000 1.245 185 C CA -0.712 58.219 59.018 -0.144 0.000 1.548 185 C CB 0.206 27.958 27.740 0.019 0.000 2.214 185 C HN 0.867 nan 8.230 nan 0.000 0.477 186 L N 4.818 125.877 121.223 -0.274 0.000 2.280 186 L HA 0.737 5.077 4.340 0.000 0.000 0.287 186 L C -0.985 175.647 176.870 -0.397 0.000 1.023 186 L CA 0.125 54.870 54.840 -0.160 0.000 0.819 186 L CB -0.061 42.024 42.059 0.043 0.000 1.212 186 L HN 0.539 nan 8.230 nan 0.000 0.420 187 F N 2.450 122.378 119.950 -0.038 0.000 2.575 187 F HA 0.573 5.100 4.527 0.000 0.000 0.330 187 F C 0.051 175.812 175.800 -0.064 0.000 1.056 187 F CA -0.544 57.422 58.000 -0.057 0.000 0.964 187 F CB 1.596 40.537 39.000 -0.100 0.000 1.258 187 F HN 0.428 nan 8.300 nan 0.000 0.484 188 Q N 1.772 121.659 119.800 0.145 0.000 2.316 188 Q HA 0.384 4.724 4.340 0.000 0.000 0.264 188 Q C -0.205 175.749 176.000 -0.077 0.000 0.987 188 Q CA -0.576 55.215 55.803 -0.021 0.000 0.852 188 Q CB 1.411 30.143 28.738 -0.010 0.000 1.287 188 Q HN 0.635 nan 8.270 nan 0.000 0.448 189 I N 1.723 122.166 120.570 -0.211 0.000 2.296 189 I HA 0.015 4.185 4.170 0.000 0.000 0.242 189 I C 0.973 176.988 176.117 -0.171 0.000 1.087 189 I CA 1.308 62.488 61.300 -0.200 0.000 1.393 189 I CB -0.719 37.126 38.000 -0.259 0.000 1.093 189 I HN 0.820 nan 8.210 nan 0.000 0.421 190 T N -1.030 113.398 114.554 -0.210 0.000 2.677 190 T HA 0.531 4.881 4.350 0.000 0.000 0.305 190 T C -1.017 173.580 174.700 -0.172 0.000 1.569 190 T CA -0.811 61.196 62.100 -0.155 0.000 0.984 190 T CB 2.279 71.032 68.868 -0.191 0.000 1.629 190 T HN 0.475 nan 8.240 nan 0.000 0.494 191 H N -2.179 116.757 119.070 -0.223 0.000 3.017 191 H HA 0.737 5.293 4.556 0.000 0.000 0.346 191 H C -0.702 174.541 175.328 -0.141 0.000 1.286 191 H CA -1.056 54.860 56.048 -0.220 0.000 1.120 191 H CB 1.335 30.990 29.762 -0.178 0.000 1.860 191 H HN 1.078 nan 8.280 nan 0.000 0.542 192 G N 1.228 109.901 108.800 -0.213 0.000 2.728 192 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 192 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 192 G C -0.518 174.363 174.900 -0.031 0.000 1.401 192 G CA -0.897 44.091 45.100 -0.186 0.000 1.007 192 G HN 0.903 nan 8.290 nan 0.000 0.527 193 K N 0.279 120.678 120.400 -0.001 0.000 3.088 193 K HA -0.249 4.071 4.320 0.000 0.000 0.273 193 K C 1.261 177.988 176.600 0.211 0.000 1.111 193 K CA 0.794 57.149 56.287 0.113 0.000 0.803 193 K CB -0.879 31.654 32.500 0.055 0.000 1.226 193 K HN 0.748 nan 8.250 nan 0.000 0.485 194 A N 0.859 123.905 122.820 0.377 0.000 2.476 194 A HA 0.125 4.445 4.320 0.000 0.000 0.263 194 A C -0.566 177.062 177.584 0.073 0.000 1.342 194 A CA -0.085 52.101 52.037 0.249 0.000 0.926 194 A CB -0.105 19.051 19.000 0.260 0.000 1.019 194 A HN 0.445 nan 8.150 nan 0.000 0.515 195 D N -0.154 120.278 120.400 0.054 0.000 2.401 195 D HA 0.400 5.040 4.640 0.000 0.000 0.254 195 D C 1.269 177.561 176.300 -0.013 0.000 1.192 195 D CA 1.275 55.252 54.000 -0.040 0.000 0.885 195 D CB 0.508 41.332 40.800 0.041 0.000 1.147 195 D HN 0.345 nan 8.370 nan 0.000 0.478 196 G N 2.085 110.864 108.800 -0.034 0.000 2.199 196 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 196 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 196 G C -0.113 174.767 174.900 -0.033 0.000 0.982 196 G CA -0.357 44.732 45.100 -0.019 0.000 0.632 196 G HN 0.549 nan 8.290 nan 0.000 0.529 197 D N 1.221 121.614 120.400 -0.012 0.000 2.345 197 D HA 0.585 5.225 4.640 0.000 0.000 0.247 197 D C 0.725 176.981 176.300 -0.074 0.000 1.108 197 D CA 0.825 54.786 54.000 -0.064 0.000 0.894 197 D CB 1.415 42.228 40.800 0.020 0.000 1.203 197 D HN 0.662 nan 8.370 nan 0.000 0.430 198 A N 1.942 124.622 122.820 -0.232 0.000 2.327 198 A HA 0.454 4.775 4.320 0.000 0.000 0.283 198 A C -0.592 176.948 177.584 -0.073 0.000 1.127 198 A CA -0.518 51.379 52.037 -0.234 0.000 0.810 198 A CB 0.543 19.080 19.000 -0.772 0.000 1.066 198 A HN 0.444 nan 8.150 nan 0.000 0.492 199 L N 3.759 125.041 121.223 0.097 0.000 2.305 199 L HA 0.609 4.949 4.340 0.000 0.000 0.284 199 L C -0.207 176.803 176.870 0.232 0.000 1.013 199 L CA -0.434 54.516 54.840 0.183 0.000 0.819 199 L CB 1.590 43.707 42.059 0.098 0.000 1.227 199 L HN 0.710 nan 8.230 nan 0.000 0.417 200 V N 5.621 125.698 119.914 0.271 0.000 2.532 200 V HA 0.814 4.934 4.120 0.000 0.000 0.295 200 V C -1.044 175.279 176.094 0.380 0.000 1.041 200 V CA -0.358 62.158 62.300 0.360 0.000 0.926 200 V CB 1.855 33.889 31.823 0.352 0.000 0.992 200 V HN 0.738 nan 8.190 nan 0.000 0.457 201 V N 6.943 127.123 119.914 0.445 0.000 2.735 201 V HA 0.679 4.799 4.120 0.000 0.000 0.310 201 V C -1.124 175.115 176.094 0.241 0.000 1.061 201 V CA -0.581 61.894 62.300 0.291 0.000 0.913 201 V CB 1.752 33.770 31.823 0.324 0.000 1.005 201 V HN 0.974 nan 8.190 nan 0.000 0.428 202 L N 4.811 126.072 121.223 0.064 0.000 2.279 202 L HA 1.003 5.343 4.340 0.000 0.000 0.262 202 L C 0.002 176.896 176.870 0.039 0.000 1.019 202 L CA -0.624 54.216 54.840 0.001 0.000 0.823 202 L CB 1.642 43.615 42.059 -0.144 0.000 1.358 202 L HN 0.946 nan 8.230 nan 0.000 0.432 203 A N 0.763 123.602 122.820 0.031 0.000 2.486 203 A HA 0.808 5.128 4.320 0.000 0.000 0.300 203 A C -0.639 176.948 177.584 0.006 0.000 1.048 203 A CA -0.300 51.751 52.037 0.024 0.000 0.696 203 A CB 1.999 20.977 19.000 -0.036 0.000 1.278 203 A HN 0.801 nan 8.150 nan 0.000 0.405 204 S N 0.383 116.094 115.700 0.018 0.000 2.618 204 S HA 0.862 5.332 4.470 0.000 0.000 0.277 204 S C -0.177 174.342 174.600 -0.135 0.000 1.138 204 S CA -0.147 58.036 58.200 -0.028 0.000 0.844 204 S CB 1.476 64.720 63.200 0.072 0.000 1.127 204 S HN 2.225 nan 8.310 nan 0.000 0.474 205 A N 0.865 123.575 122.820 -0.184 0.000 2.354 205 A HA 0.723 5.043 4.320 0.000 0.000 0.269 205 A C 0.823 178.362 177.584 -0.076 0.000 1.109 205 A CA -0.057 51.813 52.037 -0.279 0.000 0.800 205 A CB -0.418 18.445 19.000 -0.228 0.000 1.045 205 A HN 1.394 nan 8.150 nan 0.000 0.489 206 G N 0.334 109.122 108.800 -0.020 0.000 2.621 206 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 206 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 206 G C 0.680 175.618 174.900 0.063 0.000 1.236 206 G CA -0.323 44.785 45.100 0.013 0.000 0.958 206 G HN 0.686 nan 8.290 nan 0.000 0.512 207 K N -0.457 119.960 120.400 0.029 0.000 2.211 207 K HA -0.039 4.281 4.320 0.000 0.000 0.203 207 K C 1.356 177.981 176.600 0.043 0.000 1.050 207 K CA 1.691 57.994 56.287 0.026 0.000 0.945 207 K CB 0.203 32.702 32.500 -0.001 0.000 0.732 207 K HN 0.567 nan 8.250 nan 0.000 0.451 208 D N -1.623 118.808 120.400 0.052 0.000 2.479 208 D HA -0.020 4.620 4.640 0.000 0.000 0.218 208 D C -0.129 176.193 176.300 0.036 0.000 1.177 208 D CA -0.609 53.404 54.000 0.021 0.000 0.830 208 D CB -0.751 40.036 40.800 -0.021 0.000 1.014 208 D HN -0.036 nan 8.370 nan 0.000 0.503 209 F N 2.247 122.186 119.950 -0.019 0.000 2.608 209 F HA 0.186 4.713 4.527 0.000 0.000 0.380 209 F C 0.443 176.242 175.800 -0.002 0.000 1.083 209 F CA 0.262 58.265 58.000 0.006 0.000 1.266 209 F CB 0.554 39.558 39.000 0.007 0.000 1.076 209 F HN -0.067 nan 8.300 nan 0.000 0.574 210 E N 5.901 125.648 120.200 -0.755 0.000 2.275 210 E HA 0.401 4.751 4.350 0.000 0.000 0.270 210 E C -2.148 174.118 176.600 -0.557 0.000 0.882 210 E CA -0.931 55.199 56.400 -0.451 0.000 0.758 210 E CB 1.394 30.951 29.700 -0.238 0.000 1.195 210 E HN 0.493 nan 8.360 nan 0.000 0.419 211 L N 4.464 125.441 121.223 -0.410 0.000 2.329 211 L HA 0.590 4.930 4.340 0.000 0.000 0.279 211 L C -0.396 176.258 176.870 -0.361 0.000 1.014 211 L CA -0.391 54.206 54.840 -0.404 0.000 0.814 211 L CB 1.393 43.072 42.059 -0.633 0.000 1.257 211 L HN 0.659 nan 8.230 nan 0.000 0.424 212 R N 2.742 123.145 120.500 -0.161 0.000 2.799 212 R HA 0.799 5.139 4.340 0.000 0.000 0.270 212 R C -1.496 174.880 176.300 0.127 0.000 1.010 212 R CA -1.058 55.013 56.100 -0.050 0.000 0.916 212 R CB 1.043 31.220 30.300 -0.205 0.000 1.228 212 R HN 0.149 nan 8.270 nan 0.000 0.469 213 L N -0.787 120.509 121.223 0.122 0.000 3.133 213 L HA -0.089 4.251 4.340 0.000 0.000 0.697 213 L C -2.431 174.507 176.870 0.114 0.000 1.093 213 L CA 0.133 55.020 54.840 0.079 0.000 1.305 213 L CB -1.642 40.416 42.059 -0.001 0.000 1.841 213 L HN 0.733 nan 8.230 nan 0.000 0.896 214 P HA 0.259 nan 4.420 nan 0.000 0.265 214 P C -0.399 176.816 177.300 -0.142 0.000 1.187 214 P CA 0.173 63.153 63.100 -0.200 0.000 0.766 214 P CB 1.031 32.643 31.700 -0.147 0.000 0.820 215 V N 2.650 122.457 119.914 -0.178 0.000 2.888 215 V HA 0.375 4.495 4.120 0.000 0.000 0.309 215 V C -1.427 174.647 176.094 -0.033 0.000 1.114 215 V CA -0.676 61.570 62.300 -0.090 0.000 0.940 215 V CB 2.378 34.153 31.823 -0.080 0.000 1.021 215 V HN 0.400 nan 8.190 nan 0.000 0.426 216 D N 4.867 125.263 120.400 -0.007 0.000 2.349 216 D HA 0.671 5.311 4.640 0.000 0.000 0.232 216 D C 0.096 176.408 176.300 0.020 0.000 1.071 216 D CA 0.099 54.132 54.000 0.055 0.000 0.832 216 D CB 1.982 42.793 40.800 0.019 0.000 1.086 216 D HN 0.750 nan 8.370 nan 0.000 0.504 217 A N 4.511 127.338 122.820 0.012 0.000 2.676 217 A HA 0.381 4.701 4.320 0.000 0.000 0.297 217 A C 0.811 178.382 177.584 -0.022 0.000 1.132 217 A CA -0.286 51.734 52.037 -0.028 0.000 0.972 217 A CB 0.062 19.022 19.000 -0.068 0.000 1.197 217 A HN 0.503 nan 8.150 nan 0.000 0.524 218 R N -0.989 119.516 120.500 0.008 0.000 4.055 218 R HA -0.132 4.208 4.340 0.000 0.000 0.358 218 R C 0.038 176.347 176.300 0.016 0.000 0.241 218 R CA 1.939 58.047 56.100 0.014 0.000 1.167 218 R CB -1.749 28.549 30.300 -0.004 0.000 1.098 218 R HN 2.307 nan 8.270 nan 0.000 0.514 219 A N 0.917 123.738 122.820 0.001 0.000 2.373 219 A HA 0.151 4.471 4.320 0.000 0.000 0.436 219 A C -0.300 177.276 177.584 -0.013 0.000 0.942 219 A CA 1.798 53.819 52.037 -0.028 0.000 0.563 219 A CB -1.544 17.395 19.000 -0.101 0.000 2.406 219 A HN 1.361 nan 8.150 nan 0.000 0.385 220 E N 0.000 120.202 120.200 0.004 0.000 2.725 220 E HA 0.000 4.350 4.350 0.000 0.000 0.291 220 E CA 0.000 56.407 56.400 0.012 0.000 0.976 220 E CB 0.000 29.746 29.700 0.077 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440