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 1ia5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATTcTFSGSN GASSASKSKT ScSTIVLSNV AVPSGTTLDL TKLNDGTHVI DATA SEQUENCE FSGETTFGYK EWSGPLISVS GSDLTITGAS GHSINGDGSR WWDGEGGNGG DATA SEQUENCE KTKPKFFAAH SLTNSVISGL KIVNSPVQVF SVAGSDYLTL KDITIDNSDG DATA SEQUENCE DDNGGHNTDA FDIGTSTYVT ISGATVYNQD DcVAVNSGEN IYFSGGYcSG DATA SEQUENCE GHGLSIGSVG GRSDNTVKNV TFVDSTIINS DNGVRIKTNI DTTGSVSDVT DATA SEQUENCE YKDITLTSIA KYGIVVQQNY GDTSSTPTTG VPITDFVLDN VHGSVVSSGT DATA SEQUENCE NILIScGSGS cSDWTWTDVS VSGGKTSSKc TNVPSGASc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -0.456 114.092 114.554 -0.009 0.000 2.863 2 T HA 0.829 5.179 4.350 -0.000 0.000 0.285 2 T C -0.307 174.372 174.700 -0.035 0.000 1.009 2 T CA -0.603 61.484 62.100 -0.021 0.000 0.989 2 T CB 1.783 70.643 68.868 -0.014 0.000 1.004 2 T HN 0.691 nan 8.240 nan 0.000 0.455 3 T N 2.028 116.545 114.554 -0.061 0.000 2.779 3 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 3 T C -0.443 174.169 174.700 -0.147 0.000 0.987 3 T CA -0.534 61.510 62.100 -0.093 0.000 0.966 3 T CB 0.371 69.180 68.868 -0.097 0.000 0.933 3 T HN 0.910 nan 8.240 nan 0.000 0.442 4 c N 3.072 121.549 118.600 -0.205 0.000 2.379 4 c HA 0.739 5.308 4.570 -0.000 0.000 0.323 4 c C 0.548 174.282 174.090 -0.594 0.000 1.262 4 c CA -0.809 55.265 56.329 -0.426 0.000 1.581 4 c CB 0.955 43.181 42.510 -0.474 0.000 2.221 4 c HN 0.862 nan 8.230 nan 0.000 0.497 5 T N 3.242 117.392 114.554 -0.674 0.000 2.786 5 T HA 0.630 4.979 4.350 -0.000 0.000 0.283 5 T C -0.791 173.529 174.700 -0.634 0.000 0.992 5 T CA -0.017 61.787 62.100 -0.493 0.000 0.954 5 T CB 0.368 69.086 68.868 -0.250 0.000 0.934 5 T HN 0.430 nan 8.240 nan 0.000 0.440 6 F N 1.730 121.653 119.950 -0.045 0.000 2.546 6 F HA 0.741 5.267 4.527 -0.000 0.000 0.320 6 F C 0.729 176.506 175.800 -0.038 0.000 1.076 6 F CA -0.800 57.176 58.000 -0.040 0.000 0.928 6 F CB 2.158 41.130 39.000 -0.046 0.000 1.189 6 F HN 0.637 nan 8.300 nan 0.000 0.465 7 S N 0.705 116.497 115.700 0.154 0.000 2.643 7 S HA 0.866 5.335 4.470 -0.000 0.000 0.270 7 S C -0.310 174.321 174.600 0.052 0.000 1.166 7 S CA -0.363 57.881 58.200 0.074 0.000 0.815 7 S CB 1.183 64.407 63.200 0.040 0.000 1.139 7 S HN 1.831 nan 8.310 nan 0.000 0.472 8 G N 1.638 110.456 108.800 0.030 0.000 2.601 8 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 8 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 8 G C 0.920 175.822 174.900 0.004 0.000 1.289 8 G CA 1.078 46.188 45.100 0.016 0.000 0.920 8 G HN 2.246 nan 8.290 nan 0.000 0.571 9 S N -0.773 114.926 115.700 -0.001 0.000 2.489 9 S HA 0.054 4.523 4.470 -0.000 0.000 0.228 9 S C 1.470 176.062 174.600 -0.014 0.000 0.995 9 S CA 1.692 59.886 58.200 -0.011 0.000 0.934 9 S CB 0.094 63.289 63.200 -0.009 0.000 0.771 9 S HN 0.734 nan 8.310 nan 0.000 0.522 10 N N 0.653 119.350 118.700 -0.005 0.000 2.235 10 N HA 0.345 5.084 4.740 -0.000 0.000 0.231 10 N C 1.307 176.809 175.510 -0.013 0.000 1.177 10 N CA 0.432 53.474 53.050 -0.013 0.000 0.874 10 N CB 0.310 38.793 38.487 -0.006 0.000 1.097 10 N HN 0.428 nan 8.380 nan 0.000 0.518 11 G N 0.030 108.832 108.800 0.002 0.000 2.418 11 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 11 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 11 G C 1.527 176.374 174.900 -0.088 0.000 1.158 11 G CA 0.926 46.039 45.100 0.021 0.000 0.771 11 G HN 0.349 nan 8.290 nan 0.000 0.545 12 A N 0.585 123.358 122.820 -0.079 0.000 1.908 12 A HA -0.053 4.266 4.320 -0.000 0.000 0.218 12 A C 2.641 180.136 177.584 -0.149 0.000 1.181 12 A CA 2.409 54.385 52.037 -0.102 0.000 0.627 12 A CB -0.852 18.115 19.000 -0.054 0.000 0.818 12 A HN 0.425 nan 8.150 nan 0.000 0.445 13 S N -0.532 115.094 115.700 -0.123 0.000 2.348 13 S HA -0.127 4.342 4.470 -0.000 0.000 0.221 13 S C 2.280 176.763 174.600 -0.195 0.000 1.033 13 S CA 1.867 59.992 58.200 -0.126 0.000 1.010 13 S CB -0.428 62.723 63.200 -0.081 0.000 0.891 13 S HN 0.589 nan 8.310 nan 0.000 0.442 14 S N 1.574 117.135 115.700 -0.231 0.000 2.370 14 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 14 S C 2.220 176.348 174.600 -0.785 0.000 1.033 14 S CA 1.109 59.102 58.200 -0.345 0.000 1.011 14 S CB -0.761 62.341 63.200 -0.164 0.000 0.852 14 S HN 0.702 nan 8.310 nan 0.000 0.457 15 A N 1.080 123.255 122.820 -1.076 0.000 1.908 15 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 15 A C 2.308 179.587 177.584 -0.508 0.000 1.181 15 A CA 2.055 53.378 52.037 -1.191 0.000 0.627 15 A CB -1.116 17.495 19.000 -0.650 0.000 0.818 15 A HN 0.480 nan 8.150 nan 0.000 0.445 16 S N 0.029 115.536 115.700 -0.322 0.000 2.382 16 S HA -0.205 4.264 4.470 -0.000 0.000 0.228 16 S C 2.047 176.564 174.600 -0.138 0.000 1.027 16 S CA 1.915 60.012 58.200 -0.171 0.000 0.991 16 S CB -0.328 62.801 63.200 -0.119 0.000 0.823 16 S HN 0.761 nan 8.310 nan 0.000 0.469 17 K N -0.473 119.830 120.400 -0.161 0.000 2.305 17 K HA 0.241 4.560 4.320 -0.000 0.000 0.199 17 K C 1.358 177.919 176.600 -0.065 0.000 1.047 17 K CA 1.255 57.487 56.287 -0.092 0.000 0.976 17 K CB -0.074 32.381 32.500 -0.075 0.000 0.765 17 K HN 0.203 nan 8.250 nan 0.000 0.474 18 S N 0.920 116.562 115.700 -0.096 0.000 2.559 18 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 18 S C 0.944 175.587 174.600 0.073 0.000 1.000 18 S CA -0.380 57.836 58.200 0.027 0.000 0.948 18 S CB 0.446 63.747 63.200 0.168 0.000 0.870 18 S HN 0.442 nan 8.310 nan 0.000 0.497 19 K N 1.841 122.243 120.400 0.003 0.000 2.160 19 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 19 K C 1.528 178.168 176.600 0.067 0.000 1.047 19 K CA 1.948 58.266 56.287 0.052 0.000 0.930 19 K CB -1.105 31.398 32.500 0.005 0.000 0.720 19 K HN 0.384 nan 8.250 nan 0.000 0.450 20 T N -2.102 112.479 114.554 0.045 0.000 3.148 20 T HA 0.149 4.499 4.350 -0.000 0.000 0.253 20 T C 1.225 175.954 174.700 0.047 0.000 1.134 20 T CA 0.189 62.315 62.100 0.043 0.000 1.051 20 T CB 0.195 69.081 68.868 0.029 0.000 0.959 20 T HN 0.130 nan 8.240 nan 0.000 0.525 21 S N 0.298 116.035 115.700 0.061 0.000 2.539 21 S HA 0.282 4.752 4.470 -0.000 0.000 0.221 21 S C 0.380 175.014 174.600 0.057 0.000 0.987 21 S CA -0.631 57.602 58.200 0.055 0.000 0.929 21 S CB -0.082 63.153 63.200 0.058 0.000 0.832 21 S HN 0.613 nan 8.310 nan 0.000 0.492 22 c N 1.861 120.505 118.600 0.074 0.000 2.298 22 c HA 0.464 5.034 4.570 -0.000 0.000 0.323 22 c C 1.796 175.918 174.090 0.053 0.000 1.284 22 c CA -0.703 55.665 56.329 0.065 0.000 1.577 22 c CB 0.654 43.233 42.510 0.114 0.000 2.249 22 c HN 0.377 nan 8.230 nan 0.000 0.497 23 S N 1.311 117.032 115.700 0.034 0.000 2.387 23 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 23 S C 0.814 175.445 174.600 0.052 0.000 1.026 23 S CA 1.095 59.319 58.200 0.039 0.000 0.972 23 S CB 0.031 63.246 63.200 0.026 0.000 0.814 23 S HN 0.871 nan 8.310 nan 0.000 0.477 24 T N 2.109 116.675 114.554 0.020 0.000 2.848 24 T HA 0.621 4.970 4.350 -0.000 0.000 0.285 24 T C -0.765 173.925 174.700 -0.017 0.000 0.995 24 T CA -0.528 61.572 62.100 -0.000 0.000 0.970 24 T CB 1.634 70.456 68.868 -0.077 0.000 0.976 24 T HN 0.266 nan 8.240 nan 0.000 0.441 25 I N 2.880 123.458 120.570 0.013 0.000 2.389 25 I HA 0.811 4.981 4.170 -0.000 0.000 0.288 25 I C -0.554 175.537 176.117 -0.043 0.000 0.999 25 I CA -0.911 60.400 61.300 0.019 0.000 1.129 25 I CB 1.393 39.486 38.000 0.155 0.000 1.288 25 I HN 0.415 nan 8.210 nan 0.000 0.444 26 V N 7.697 127.550 119.914 -0.102 0.000 2.459 26 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 26 V C -1.027 175.026 176.094 -0.069 0.000 1.029 26 V CA -0.541 61.697 62.300 -0.103 0.000 0.874 26 V CB 1.565 33.323 31.823 -0.110 0.000 0.985 26 V HN 0.803 nan 8.190 nan 0.000 0.438 27 L N 6.105 127.272 121.223 -0.093 0.000 2.295 27 L HA 0.534 4.873 4.340 -0.000 0.000 0.281 27 L C 0.176 177.045 176.870 -0.001 0.000 1.018 27 L CA -0.051 54.751 54.840 -0.064 0.000 0.841 27 L CB 1.621 43.526 42.059 -0.257 0.000 1.218 27 L HN 0.774 nan 8.230 nan 0.000 0.424 28 S N 4.008 119.726 115.700 0.030 0.000 2.498 28 S HA 0.301 4.771 4.470 -0.000 0.000 0.324 28 S C 0.340 174.974 174.600 0.055 0.000 1.071 28 S CA -0.543 57.684 58.200 0.046 0.000 1.113 28 S CB 0.172 63.384 63.200 0.019 0.000 0.976 28 S HN 0.737 nan 8.310 nan 0.000 0.462 29 N N 2.004 120.750 118.700 0.076 0.000 2.716 29 N HA -0.131 4.609 4.740 -0.000 0.000 0.250 29 N C -0.455 175.075 175.510 0.033 0.000 1.033 29 N CA 0.613 53.698 53.050 0.059 0.000 0.727 29 N CB -1.234 37.279 38.487 0.044 0.000 0.950 29 N HN 0.424 nan 8.380 nan 0.000 0.541 30 V N 0.528 120.461 119.914 0.031 0.000 2.555 30 V HA 0.386 4.505 4.120 -0.000 0.000 0.286 30 V C 0.958 177.006 176.094 -0.077 0.000 1.044 30 V CA -0.313 61.983 62.300 -0.008 0.000 1.026 30 V CB 1.452 33.276 31.823 0.002 0.000 0.981 30 V HN 0.396 nan 8.190 nan 0.000 0.480 31 A N 5.824 128.598 122.820 -0.077 0.000 2.273 31 A HA 0.656 4.976 4.320 -0.000 0.000 0.320 31 A C -0.411 177.102 177.584 -0.117 0.000 1.358 31 A CA -0.472 51.499 52.037 -0.110 0.000 0.910 31 A CB 0.512 19.482 19.000 -0.050 0.000 1.159 31 A HN 0.652 nan 8.150 nan 0.000 0.526 32 V N 4.787 124.578 119.914 -0.205 0.000 2.488 32 V HA 0.216 4.336 4.120 -0.000 0.000 0.277 32 V C -2.024 174.069 176.094 -0.001 0.000 1.046 32 V CA -1.356 60.891 62.300 -0.089 0.000 0.986 32 V CB 0.742 32.542 31.823 -0.038 0.000 0.989 32 V HN 0.733 nan 8.190 nan 0.000 0.475 33 P HA 0.084 nan 4.420 nan 0.000 0.267 33 P C 0.099 177.390 177.300 -0.015 0.000 1.200 33 P CA -0.089 63.000 63.100 -0.018 0.000 0.772 33 P CB 0.280 31.950 31.700 -0.050 0.000 0.855 34 S N 1.230 116.913 115.700 -0.028 0.000 2.561 34 S HA 0.218 4.688 4.470 -0.000 0.000 0.294 34 S C 1.348 175.766 174.600 -0.303 0.000 1.294 34 S CA 0.314 58.468 58.200 -0.077 0.000 1.055 34 S CB -0.925 62.235 63.200 -0.067 0.000 0.819 34 S HN 1.040 nan 8.310 nan 0.000 0.503 35 G N 1.283 109.700 108.800 -0.639 0.000 2.166 35 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.260 35 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.260 35 G C 0.251 174.360 174.900 -1.318 0.000 0.986 35 G CA 0.769 45.017 45.100 -1.421 0.000 0.683 35 G HN 2.006 nan 8.290 nan 0.000 0.527 36 T N -2.506 111.651 114.554 -0.662 0.000 2.900 36 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 36 T C -0.174 174.596 174.700 0.117 0.000 1.044 36 T CA 0.248 62.181 62.100 -0.278 0.000 0.995 36 T CB 2.331 71.115 68.868 -0.141 0.000 1.072 36 T HN 0.357 nan 8.240 nan 0.000 0.473 37 T N 3.421 118.098 114.554 0.206 0.000 2.817 37 T HA 0.337 4.686 4.350 -0.000 0.000 0.293 37 T C 0.381 175.150 174.700 0.115 0.000 0.964 37 T CA -0.715 61.515 62.100 0.218 0.000 1.085 37 T CB 0.543 69.511 68.868 0.166 0.000 0.921 37 T HN 0.663 nan 8.240 nan 0.000 0.502 38 L N 3.928 125.232 121.223 0.136 0.000 2.623 38 L HA 0.086 4.426 4.340 -0.000 0.000 0.281 38 L C 0.087 176.977 176.870 0.032 0.000 1.150 38 L CA -0.061 54.833 54.840 0.090 0.000 0.965 38 L CB -0.041 42.120 42.059 0.170 0.000 1.303 38 L HN 0.621 nan 8.230 nan 0.000 0.467 39 D N 5.265 125.667 120.400 0.004 0.000 2.468 39 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 39 D C 0.147 176.437 176.300 -0.018 0.000 1.155 39 D CA -0.357 53.637 54.000 -0.010 0.000 0.924 39 D CB 0.943 41.737 40.800 -0.010 0.000 1.029 39 D HN 0.316 nan 8.370 nan 0.000 0.515 40 L N 3.643 124.862 121.223 -0.007 0.000 2.984 40 L HA 0.157 4.496 4.340 -0.000 0.000 0.246 40 L C 0.893 177.779 176.870 0.027 0.000 1.268 40 L CA -0.090 54.758 54.840 0.014 0.000 1.054 40 L CB -0.587 41.497 42.059 0.042 0.000 1.393 40 L HN 0.343 nan 8.230 nan 0.000 0.532 41 T N -2.535 112.029 114.554 0.016 0.000 2.899 41 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 41 T C 0.638 175.359 174.700 0.035 0.000 1.033 41 T CA -0.543 61.575 62.100 0.030 0.000 1.084 41 T CB 0.675 69.557 68.868 0.024 0.000 0.979 41 T HN 0.305 nan 8.240 nan 0.000 0.532 42 K N 1.029 121.456 120.400 0.046 0.000 3.244 42 K HA -0.127 4.193 4.320 -0.000 0.000 0.270 42 K C -0.142 176.483 176.600 0.042 0.000 1.016 42 K CA 0.021 56.334 56.287 0.043 0.000 0.754 42 K CB -1.842 30.679 32.500 0.034 0.000 1.326 42 K HN 0.591 nan 8.250 nan 0.000 0.465 43 L N 0.853 122.107 121.223 0.051 0.000 2.452 43 L HA 0.136 4.476 4.340 -0.000 0.000 0.267 43 L C 1.191 178.090 176.870 0.050 0.000 1.188 43 L CA -0.566 54.306 54.840 0.053 0.000 0.821 43 L CB 0.255 42.354 42.059 0.068 0.000 1.102 43 L HN 0.190 nan 8.230 nan 0.000 0.470 44 N N 0.880 119.608 118.700 0.047 0.000 2.453 44 N HA 0.016 4.756 4.740 -0.000 0.000 0.253 44 N C -0.673 174.862 175.510 0.043 0.000 1.252 44 N CA -0.337 52.737 53.050 0.041 0.000 0.917 44 N CB 0.295 38.805 38.487 0.037 0.000 1.117 44 N HN 0.421 nan 8.380 nan 0.000 0.442 45 D N 0.066 120.487 120.400 0.035 0.000 2.571 45 D HA 0.174 4.814 4.640 -0.000 0.000 0.231 45 D C 1.399 177.719 176.300 0.033 0.000 1.133 45 D CA 1.204 55.223 54.000 0.031 0.000 0.862 45 D CB 0.052 40.865 40.800 0.022 0.000 1.179 45 D HN 0.711 nan 8.370 nan 0.000 0.474 46 G N 1.722 110.541 108.800 0.032 0.000 2.184 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 46 G C 0.595 175.527 174.900 0.054 0.000 0.975 46 G CA 0.492 45.611 45.100 0.033 0.000 0.642 46 G HN 0.625 nan 8.290 nan 0.000 0.536 47 T N 0.295 114.888 114.554 0.065 0.000 2.940 47 T HA 0.355 4.704 4.350 -0.000 0.000 0.309 47 T C 0.155 174.934 174.700 0.131 0.000 1.056 47 T CA 0.609 62.765 62.100 0.093 0.000 1.137 47 T CB 0.904 69.824 68.868 0.087 0.000 0.976 47 T HN 0.460 nan 8.240 nan 0.000 0.547 48 H N 1.479 120.572 119.070 0.039 0.000 2.481 48 H HA 0.574 5.130 4.556 -0.001 0.000 0.333 48 H C -1.133 174.217 175.328 0.037 0.000 1.066 48 H CA -0.932 55.140 56.048 0.041 0.000 1.209 48 H CB 0.754 30.532 29.762 0.028 0.000 1.445 48 H HN 0.312 nan 8.280 nan 0.000 0.488 49 V N 7.451 127.581 119.914 0.359 0.000 2.448 49 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 49 V C -0.164 176.065 176.094 0.225 0.000 1.025 49 V CA -0.599 61.815 62.300 0.191 0.000 0.859 49 V CB 1.362 33.259 31.823 0.124 0.000 0.988 49 V HN 0.639 nan 8.190 nan 0.000 0.431 50 I N 4.751 125.346 120.570 0.041 0.000 2.389 50 I HA 0.452 4.622 4.170 -0.000 0.000 0.288 50 I C -0.802 175.268 176.117 -0.077 0.000 0.999 50 I CA -0.253 61.068 61.300 0.035 0.000 1.129 50 I CB 1.651 39.627 38.000 -0.040 0.000 1.288 50 I HN 0.392 nan 8.210 nan 0.000 0.444 51 F N 4.461 124.412 119.950 0.002 0.000 2.420 51 F HA 0.442 4.969 4.527 -0.000 0.000 0.352 51 F C 0.747 176.530 175.800 -0.027 0.000 1.108 51 F CA 0.187 58.196 58.000 0.015 0.000 1.162 51 F CB 1.454 40.483 39.000 0.047 0.000 1.118 51 F HN 0.361 nan 8.300 nan 0.000 0.510 52 S N 2.402 118.222 115.700 0.200 0.000 2.548 52 S HA 0.772 5.242 4.470 -0.000 0.000 0.286 52 S C 0.051 174.770 174.600 0.198 0.000 1.098 52 S CA 0.155 58.456 58.200 0.169 0.000 0.930 52 S CB 1.223 64.468 63.200 0.074 0.000 1.070 52 S HN 1.289 nan 8.310 nan 0.000 0.480 53 G N 2.923 111.837 108.800 0.190 0.000 2.552 53 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.265 53 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.265 53 G C -0.441 174.567 174.900 0.180 0.000 1.234 53 G CA 0.383 45.574 45.100 0.152 0.000 0.944 53 G HN 0.946 nan 8.290 nan 0.000 0.568 54 E N 0.200 120.479 120.200 0.132 0.000 2.129 54 E HA 0.555 4.904 4.350 -0.000 0.000 0.268 54 E C -0.375 176.295 176.600 0.116 0.000 0.900 54 E CA -0.318 56.158 56.400 0.127 0.000 0.755 54 E CB 0.734 30.486 29.700 0.086 0.000 1.117 54 E HN 0.464 nan 8.360 nan 0.000 0.410 55 T N 3.467 118.115 114.554 0.158 0.000 2.817 55 T HA 0.334 4.683 4.350 -0.000 0.000 0.293 55 T C -0.074 174.593 174.700 -0.056 0.000 0.964 55 T CA -0.405 61.735 62.100 0.067 0.000 1.085 55 T CB 1.132 70.130 68.868 0.216 0.000 0.921 55 T HN 0.587 nan 8.240 nan 0.000 0.502 56 T N 0.109 114.491 114.554 -0.288 0.000 2.901 56 T HA 0.807 5.157 4.350 -0.000 0.000 0.293 56 T C -1.173 173.149 174.700 -0.630 0.000 1.084 56 T CA -0.902 61.055 62.100 -0.239 0.000 1.008 56 T CB 1.184 70.043 68.868 -0.016 0.000 1.170 56 T HN 0.340 nan 8.240 nan 0.000 0.509 57 F N -0.254 119.768 119.950 0.120 0.000 2.556 57 F HA 0.662 5.189 4.527 -0.000 0.000 0.314 57 F C 0.930 176.822 175.800 0.152 0.000 1.106 57 F CA -0.952 57.121 58.000 0.122 0.000 0.911 57 F CB 2.043 41.107 39.000 0.107 0.000 1.190 57 F HN 1.029 nan 8.300 nan 0.000 0.448 58 G N 0.792 109.747 108.800 0.259 0.000 2.527 58 G HA2 0.154 4.114 3.960 -0.000 0.000 0.248 58 G HA3 0.154 4.114 3.960 -0.000 0.000 0.248 58 G C -1.572 173.487 174.900 0.264 0.000 1.231 58 G CA -0.201 45.012 45.100 0.190 0.000 0.838 58 G HN 0.646 nan 8.290 nan 0.000 0.570 59 Y N 0.964 121.282 120.300 0.030 0.000 2.335 59 Y HA 0.511 5.061 4.550 -0.001 0.000 0.331 59 Y C 0.365 176.271 175.900 0.009 0.000 1.094 59 Y CA -0.077 57.963 58.100 -0.100 0.000 1.253 59 Y CB 0.937 39.175 38.460 -0.370 0.000 1.203 59 Y HN 0.553 nan 8.280 nan 0.000 0.508 60 K N 3.635 123.704 120.400 -0.552 0.000 2.562 60 K HA 0.286 4.605 4.320 -0.000 0.000 0.267 60 K C -1.841 174.680 176.600 -0.132 0.000 0.938 60 K CA -0.607 55.444 56.287 -0.393 0.000 0.840 60 K CB 1.311 33.685 32.500 -0.210 0.000 1.390 60 K HN 0.685 nan 8.250 nan 0.000 0.428 61 E N 4.131 124.285 120.200 -0.076 0.000 2.001 61 E HA 0.244 4.594 4.350 -0.000 0.000 0.279 61 E C -0.857 175.935 176.600 0.320 0.000 1.045 61 E CA -0.337 56.184 56.400 0.201 0.000 0.833 61 E CB 0.469 30.253 29.700 0.140 0.000 1.077 61 E HN 0.452 nan 8.360 nan 0.000 0.397 62 W N 0.942 122.249 121.300 0.011 0.000 2.923 62 W HA 0.224 4.884 4.660 -0.000 0.000 0.373 62 W C -0.210 176.263 176.519 -0.077 0.000 1.205 62 W CA -0.974 56.352 57.345 -0.032 0.000 1.180 62 W CB 0.033 29.468 29.460 -0.042 0.000 1.477 62 W HN 0.268 nan 8.180 nan 0.000 0.581 63 S N 0.497 115.995 115.700 -0.336 0.000 2.540 63 S HA 0.493 4.963 4.470 -0.000 0.000 0.218 63 S C 0.865 174.949 174.600 -0.861 0.000 0.977 63 S CA 0.782 58.687 58.200 -0.491 0.000 0.918 63 S CB -0.369 62.710 63.200 -0.203 0.000 0.806 63 S HN 2.133 nan 8.310 nan 0.000 0.496 64 G N 2.208 109.930 108.800 -1.796 0.000 2.681 64 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.220 64 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.220 64 G C -3.073 171.330 174.900 -0.828 0.000 1.353 64 G CA -0.526 43.605 45.100 -1.616 0.000 0.872 64 G HN 0.474 nan 8.290 nan 0.000 0.557 65 P HA 0.477 nan 4.420 nan 0.000 0.276 65 P C 0.851 177.917 177.300 -0.390 0.000 1.244 65 P CA -0.627 62.197 63.100 -0.460 0.000 0.801 65 P CB 1.022 32.545 31.700 -0.295 0.000 1.006 66 L N 1.032 121.965 121.223 -0.483 0.000 2.109 66 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 66 L C 1.195 177.983 176.870 -0.136 0.000 1.086 66 L CA 1.419 56.010 54.840 -0.415 0.000 0.760 66 L CB -0.728 40.599 42.059 -1.220 0.000 0.910 66 L HN 0.380 nan 8.230 nan 0.000 0.437 67 I N -1.806 118.628 120.570 -0.226 0.000 2.582 67 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 67 I C -0.360 175.531 176.117 -0.376 0.000 1.066 67 I CA -0.324 60.846 61.300 -0.217 0.000 1.053 67 I CB 2.154 39.965 38.000 -0.314 0.000 1.241 67 I HN -0.229 nan 8.210 nan 0.000 0.421 68 S N 4.755 120.299 115.700 -0.261 0.000 2.571 68 S HA 0.810 5.280 4.470 -0.000 0.000 0.284 68 S C -1.198 173.320 174.600 -0.136 0.000 1.128 68 S CA -0.425 57.636 58.200 -0.231 0.000 0.970 68 S CB 1.468 64.585 63.200 -0.138 0.000 1.039 68 S HN 0.320 nan 8.310 nan 0.000 0.485 69 V N 3.546 123.416 119.914 -0.073 0.000 2.789 69 V HA 0.918 5.038 4.120 -0.000 0.000 0.311 69 V C -0.440 175.718 176.094 0.106 0.000 1.073 69 V CA -0.667 61.669 62.300 0.060 0.000 0.921 69 V CB 1.860 33.793 31.823 0.182 0.000 1.009 69 V HN 1.018 nan 8.190 nan 0.000 0.426 70 S N 1.708 117.471 115.700 0.104 0.000 2.547 70 S HA 1.001 5.471 4.470 -0.000 0.000 0.270 70 S C -0.443 174.215 174.600 0.096 0.000 1.150 70 S CA 0.137 58.404 58.200 0.112 0.000 0.850 70 S CB 1.989 65.249 63.200 0.099 0.000 1.118 70 S HN 2.430 nan 8.310 nan 0.000 0.461 71 G N 0.879 109.736 108.800 0.094 0.000 2.325 71 G HA2 0.398 4.358 3.960 -0.000 0.000 0.285 71 G HA3 0.398 4.358 3.960 -0.000 0.000 0.285 71 G C -1.140 173.806 174.900 0.076 0.000 1.303 71 G CA -0.272 44.874 45.100 0.077 0.000 0.970 71 G HN 1.446 nan 8.290 nan 0.000 0.490 72 S N 0.091 115.827 115.700 0.060 0.000 2.566 72 S HA 0.654 5.124 4.470 -0.000 0.000 0.298 72 S C -0.291 174.331 174.600 0.038 0.000 1.083 72 S CA -0.006 58.224 58.200 0.050 0.000 0.978 72 S CB 1.838 65.060 63.200 0.036 0.000 1.073 72 S HN 0.922 nan 8.310 nan 0.000 0.491 73 D N 0.820 121.237 120.400 0.028 0.000 2.751 73 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 73 D C -0.544 175.765 176.300 0.015 0.000 1.149 73 D CA 0.665 54.672 54.000 0.011 0.000 0.682 73 D CB -1.151 39.650 40.800 0.001 0.000 1.068 73 D HN 0.391 nan 8.370 nan 0.000 0.429 74 L N 0.258 121.499 121.223 0.030 0.000 2.371 74 L HA 0.295 4.634 4.340 -0.000 0.000 0.272 74 L C 0.986 177.849 176.870 -0.011 0.000 1.124 74 L CA 0.133 54.992 54.840 0.031 0.000 0.816 74 L CB 1.126 43.230 42.059 0.075 0.000 1.129 74 L HN -0.190 nan 8.230 nan 0.000 0.448 75 T N 4.136 118.644 114.554 -0.078 0.000 2.786 75 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 75 T C -0.379 174.245 174.700 -0.126 0.000 0.992 75 T CA -0.305 61.669 62.100 -0.210 0.000 0.954 75 T CB 1.378 69.912 68.868 -0.557 0.000 0.934 75 T HN 0.504 nan 8.240 nan 0.000 0.440 76 I N 2.695 123.276 120.570 0.018 0.000 2.466 76 I HA 0.804 4.974 4.170 -0.000 0.000 0.289 76 I C -0.421 175.808 176.117 0.186 0.000 1.026 76 I CA -0.348 61.062 61.300 0.184 0.000 1.078 76 I CB 1.831 40.032 38.000 0.334 0.000 1.249 76 I HN 0.704 nan 8.210 nan 0.000 0.429 77 T N 2.164 116.870 114.554 0.253 0.000 2.865 77 T HA 0.795 5.145 4.350 -0.000 0.000 0.294 77 T C -0.200 174.587 174.700 0.145 0.000 1.119 77 T CA -0.729 61.482 62.100 0.185 0.000 1.007 77 T CB 1.490 70.469 68.868 0.187 0.000 1.225 77 T HN 0.869 nan 8.240 nan 0.000 0.515 78 G N -0.161 108.613 108.800 -0.043 0.000 2.416 78 G HA2 0.665 4.625 3.960 -0.000 0.000 0.324 78 G HA3 0.665 4.625 3.960 -0.000 0.000 0.324 78 G C -0.085 174.686 174.900 -0.215 0.000 1.194 78 G CA -0.602 44.183 45.100 -0.524 0.000 0.922 78 G HN 1.074 nan 8.290 nan 0.000 0.467 79 A N 1.792 124.516 122.820 -0.161 0.000 2.332 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.258 79 A C 1.112 178.805 177.584 0.182 0.000 1.087 79 A CA 0.071 52.133 52.037 0.041 0.000 0.802 79 A CB 0.513 19.545 19.000 0.053 0.000 1.042 79 A HN 1.459 nan 8.150 nan 0.000 0.489 80 S N 0.276 116.062 115.700 0.144 0.000 2.563 80 S HA 0.375 4.845 4.470 -0.000 0.000 0.294 80 S C 1.418 176.114 174.600 0.160 0.000 1.279 80 S CA 1.024 59.313 58.200 0.149 0.000 1.069 80 S CB -0.390 62.864 63.200 0.090 0.000 0.828 80 S HN 2.537 nan 8.310 nan 0.000 0.497 81 G N 3.334 112.221 108.800 0.146 0.000 2.184 81 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.264 81 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.264 81 G C -0.033 174.936 174.900 0.115 0.000 0.975 81 G CA 0.874 46.033 45.100 0.099 0.000 0.642 81 G HN 1.510 nan 8.290 nan 0.000 0.536 82 H N 0.177 119.298 119.070 0.085 0.000 2.603 82 H HA 0.753 5.309 4.556 -0.000 0.000 0.370 82 H C 0.392 175.779 175.328 0.098 0.000 1.225 82 H CA 0.061 56.174 56.048 0.108 0.000 1.410 82 H CB 1.398 31.252 29.762 0.153 0.000 1.495 82 H HN 0.699 nan 8.280 nan 0.000 0.602 83 S N 1.426 117.079 115.700 -0.077 0.000 2.550 83 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 83 S C -1.105 173.547 174.600 0.086 0.000 1.145 83 S CA -1.088 57.004 58.200 -0.181 0.000 0.852 83 S CB 1.001 64.146 63.200 -0.092 0.000 1.119 83 S HN 0.649 nan 8.310 nan 0.000 0.465 84 I N 2.574 123.191 120.570 0.077 0.000 2.359 84 I HA 0.383 4.552 4.170 -0.000 0.000 0.284 84 I C -0.470 175.813 176.117 0.277 0.000 1.018 84 I CA -0.427 61.008 61.300 0.226 0.000 1.173 84 I CB 1.158 39.253 38.000 0.158 0.000 1.326 84 I HN 0.627 nan 8.210 nan 0.000 0.462 85 N N 4.697 123.616 118.700 0.366 0.000 2.501 85 N HA 0.299 5.039 4.740 -0.000 0.000 0.245 85 N C 0.860 176.674 175.510 0.507 0.000 0.974 85 N CA -0.314 52.934 53.050 0.331 0.000 0.941 85 N CB 1.768 40.379 38.487 0.206 0.000 1.122 85 N HN 0.665 nan 8.380 nan 0.000 0.507 86 G N 1.817 110.925 108.800 0.513 0.000 2.572 86 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.216 86 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.216 86 G C 0.313 175.399 174.900 0.308 0.000 1.133 86 G CA 0.031 45.389 45.100 0.430 0.000 0.791 86 G HN 0.746 nan 8.290 nan 0.000 0.538 87 D N -0.357 120.169 120.400 0.210 0.000 2.704 87 D HA -0.136 4.504 4.640 -0.000 0.000 0.232 87 D C 1.645 177.938 176.300 -0.011 0.000 1.183 87 D CA 0.890 54.939 54.000 0.082 0.000 0.647 87 D CB -1.187 39.683 40.800 0.117 0.000 1.013 87 D HN 0.257 nan 8.370 nan 0.000 0.415 88 G N 0.007 108.655 108.800 -0.253 0.000 2.471 88 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 88 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 88 G C 1.626 175.769 174.900 -1.261 0.000 1.125 88 G CA 1.040 45.801 45.100 -0.565 0.000 0.775 88 G HN 0.638 nan 8.290 nan 0.000 0.548 89 S N 0.671 115.581 115.700 -1.317 0.000 2.440 89 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 89 S C 2.160 176.591 174.600 -0.281 0.000 1.010 89 S CA 0.961 58.731 58.200 -0.716 0.000 0.972 89 S CB -0.323 62.722 63.200 -0.259 0.000 0.774 89 S HN 0.506 nan 8.310 nan 0.000 0.501 90 R N -0.250 120.086 120.500 -0.273 0.000 2.120 90 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 90 R C 1.762 177.912 176.300 -0.250 0.000 1.123 90 R CA 1.643 57.515 56.100 -0.379 0.000 0.975 90 R CB -0.199 29.717 30.300 -0.640 0.000 0.866 90 R HN 0.607 nan 8.270 nan 0.000 0.446 91 W N -1.056 120.227 121.300 -0.028 0.000 2.907 91 W HA 0.103 4.763 4.660 -0.001 0.000 0.271 91 W C -0.089 176.538 176.519 0.181 0.000 1.253 91 W CA -0.873 56.551 57.345 0.132 0.000 1.501 91 W CB 0.015 29.550 29.460 0.125 0.000 1.047 91 W HN -0.007 nan 8.180 nan 0.000 0.610 92 W N 3.800 125.286 121.300 0.310 0.000 2.417 92 W HA 0.056 4.716 4.660 -0.000 0.000 0.332 92 W C 0.631 177.232 176.519 0.135 0.000 1.413 92 W CA 0.148 57.611 57.345 0.197 0.000 1.299 92 W CB -0.295 29.257 29.460 0.153 0.000 1.304 92 W HN 0.117 nan 8.180 nan 0.000 0.565 93 D N -0.246 120.354 120.400 0.333 0.000 2.602 93 D HA 0.190 4.830 4.640 -0.000 0.000 0.265 93 D C 1.391 177.756 176.300 0.107 0.000 1.454 93 D CA 0.031 54.145 54.000 0.191 0.000 0.795 93 D CB -0.047 40.854 40.800 0.169 0.000 1.140 93 D HN 0.545 nan 8.370 nan 0.000 0.486 94 G N 0.569 109.420 108.800 0.086 0.000 2.205 94 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 94 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 94 G C 0.860 175.670 174.900 -0.150 0.000 0.980 94 G CA 0.491 45.575 45.100 -0.027 0.000 0.632 94 G HN 0.344 nan 8.290 nan 0.000 0.533 95 E N 0.270 120.441 120.200 -0.048 0.000 2.511 95 E HA 0.331 4.680 4.350 -0.000 0.000 0.209 95 E C 1.984 178.628 176.600 0.074 0.000 0.986 95 E CA 1.007 57.355 56.400 -0.088 0.000 0.974 95 E CB 0.179 29.883 29.700 0.006 0.000 1.030 95 E HN 1.306 nan 8.360 nan 0.000 0.490 96 G N 1.424 110.347 108.800 0.205 0.000 2.652 96 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.318 96 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.318 96 G C 0.986 175.995 174.900 0.182 0.000 1.295 96 G CA 0.424 45.694 45.100 0.282 0.000 0.999 96 G HN 0.422 nan 8.290 nan 0.000 0.548 97 G N -0.041 108.848 108.800 0.148 0.000 3.181 97 G HA2 0.258 4.217 3.960 -0.000 0.000 0.219 97 G HA3 0.258 4.217 3.960 -0.000 0.000 0.219 97 G C 1.193 176.145 174.900 0.086 0.000 1.182 97 G CA 1.170 46.317 45.100 0.077 0.000 0.791 97 G HN 0.498 nan 8.290 nan 0.000 0.537 98 N N 0.365 119.136 118.700 0.119 0.000 2.409 98 N HA 0.191 4.931 4.740 -0.000 0.000 0.174 98 N C 1.151 176.697 175.510 0.060 0.000 1.037 98 N CA 0.991 54.093 53.050 0.088 0.000 0.898 98 N CB 0.945 39.492 38.487 0.101 0.000 1.010 98 N HN 0.400 nan 8.380 nan 0.000 0.445 99 G N -1.868 106.969 108.800 0.063 0.000 2.500 99 G HA2 0.453 4.412 3.960 -0.000 0.000 0.299 99 G HA3 0.453 4.412 3.960 -0.000 0.000 0.299 99 G C -0.062 174.880 174.900 0.071 0.000 1.242 99 G CA 0.165 45.297 45.100 0.055 0.000 0.859 99 G HN 0.367 nan 8.290 nan 0.000 0.481 100 G N -0.302 108.539 108.800 0.067 0.000 2.564 100 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.273 100 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.273 100 G C 0.237 175.206 174.900 0.115 0.000 1.242 100 G CA 0.627 45.781 45.100 0.090 0.000 0.951 100 G HN 0.902 nan 8.290 nan 0.000 0.564 101 K N 0.585 121.082 120.400 0.161 0.000 2.380 101 K HA 0.397 4.717 4.320 -0.000 0.000 0.267 101 K C 0.488 177.202 176.600 0.189 0.000 0.990 101 K CA 0.603 57.011 56.287 0.203 0.000 0.946 101 K CB 0.217 32.904 32.500 0.311 0.000 0.937 101 K HN 0.495 nan 8.250 nan 0.000 0.491 102 T N 3.554 118.210 114.554 0.170 0.000 2.814 102 T HA 0.104 4.454 4.350 -0.000 0.000 0.297 102 T C -0.174 174.598 174.700 0.120 0.000 0.956 102 T CA -0.169 61.999 62.100 0.113 0.000 1.123 102 T CB 0.219 69.143 68.868 0.094 0.000 0.902 102 T HN 0.302 nan 8.240 nan 0.000 0.528 103 K N 4.679 125.051 120.400 -0.046 0.000 2.292 103 K HA 0.436 4.755 4.320 -0.000 0.000 0.257 103 K C -2.702 173.590 176.600 -0.513 0.000 0.940 103 K CA -2.177 53.914 56.287 -0.326 0.000 0.811 103 K CB 1.823 34.208 32.500 -0.191 0.000 1.120 103 K HN 0.307 nan 8.250 nan 0.000 0.428 104 P HA 0.159 nan 4.420 nan 0.000 0.292 104 P C -0.903 175.979 177.300 -0.696 0.000 1.287 104 P CA -0.526 62.034 63.100 -0.900 0.000 0.800 104 P CB 0.879 31.833 31.700 -1.244 0.000 0.945 105 K N 2.287 122.372 120.400 -0.526 0.000 2.440 105 K HA 0.030 4.349 4.320 -0.000 0.000 0.270 105 K C 0.669 177.041 176.600 -0.380 0.000 0.980 105 K CA 0.220 56.299 56.287 -0.347 0.000 0.953 105 K CB 0.299 32.657 32.500 -0.238 0.000 0.925 105 K HN 0.430 nan 8.250 nan 0.000 0.497 106 F N 0.704 120.442 119.950 -0.353 0.000 2.222 106 F HA 0.097 4.623 4.527 -0.001 0.000 0.285 106 F C 0.462 176.079 175.800 -0.305 0.000 1.068 106 F CA 0.414 58.184 58.000 -0.385 0.000 1.265 106 F CB 0.394 39.174 39.000 -0.366 0.000 1.087 106 F HN 0.354 nan 8.300 nan 0.000 0.511 107 F N 1.136 121.027 119.950 -0.099 0.000 2.610 107 F HA 0.568 5.094 4.527 -0.001 0.000 0.355 107 F C -0.273 175.479 175.800 -0.079 0.000 1.140 107 F CA -1.426 56.492 58.000 -0.135 0.000 1.037 107 F CB 0.690 39.386 39.000 -0.505 0.000 1.287 107 F HN -0.058 nan 8.300 nan 0.000 0.457 108 A N 4.623 127.389 122.820 -0.090 0.000 2.437 108 A HA 0.613 4.933 4.320 -0.000 0.000 0.303 108 A C 0.228 177.798 177.584 -0.024 0.000 1.324 108 A CA 0.064 51.946 52.037 -0.259 0.000 0.983 108 A CB -0.475 18.137 19.000 -0.646 0.000 1.142 108 A HN 0.952 nan 8.150 nan 0.000 0.541 109 A N 4.342 127.374 122.820 0.352 0.000 3.094 109 A HA 0.543 4.863 4.320 -0.000 0.000 0.288 109 A C -0.321 177.547 177.584 0.473 0.000 1.519 109 A CA -0.409 51.905 52.037 0.462 0.000 1.227 109 A CB -0.451 18.866 19.000 0.529 0.000 1.175 109 A HN 0.806 nan 8.150 nan 0.000 0.568 110 H N -0.059 119.116 119.070 0.175 0.000 2.529 110 H HA 0.475 5.031 4.556 -0.001 0.000 0.348 110 H C 0.726 176.116 175.328 0.104 0.000 1.152 110 H CA -1.005 55.115 56.048 0.119 0.000 1.202 110 H CB 1.359 31.174 29.762 0.088 0.000 1.562 110 H HN 0.486 nan 8.280 nan 0.000 0.515 111 S N 0.883 116.708 115.700 0.208 0.000 3.631 111 S HA -0.172 4.298 4.470 -0.000 0.000 0.366 111 S C -0.001 174.680 174.600 0.136 0.000 0.993 111 S CA 0.153 58.437 58.200 0.140 0.000 1.167 111 S CB -1.547 61.728 63.200 0.124 0.000 0.909 111 S HN 0.403 nan 8.310 nan 0.000 0.478 112 L N 1.107 122.418 121.223 0.145 0.000 2.295 112 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 112 L C 0.425 177.369 176.870 0.123 0.000 1.035 112 L CA -0.200 54.722 54.840 0.137 0.000 0.806 112 L CB 1.855 44.008 42.059 0.157 0.000 1.214 112 L HN 0.135 nan 8.230 nan 0.000 0.426 113 T N 2.316 116.938 114.554 0.113 0.000 2.841 113 T HA 0.215 4.565 4.350 -0.000 0.000 0.285 113 T C 0.162 174.923 174.700 0.102 0.000 0.991 113 T CA -0.479 61.694 62.100 0.123 0.000 0.966 113 T CB 1.002 69.929 68.868 0.099 0.000 0.962 113 T HN 0.745 nan 8.240 nan 0.000 0.438 114 N N 2.202 120.983 118.700 0.135 0.000 2.714 114 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 114 N C -0.670 174.868 175.510 0.048 0.000 1.024 114 N CA 0.274 53.367 53.050 0.072 0.000 0.726 114 N CB -0.363 38.114 38.487 -0.018 0.000 0.908 114 N HN 0.538 nan 8.380 nan 0.000 0.542 115 S N -0.380 115.359 115.700 0.066 0.000 2.638 115 S HA 0.737 5.207 4.470 -0.000 0.000 0.302 115 S C -0.262 174.355 174.600 0.029 0.000 1.096 115 S CA -0.716 57.512 58.200 0.046 0.000 0.953 115 S CB 2.985 66.229 63.200 0.073 0.000 1.107 115 S HN 0.133 nan 8.310 nan 0.000 0.503 116 V N 1.855 121.773 119.914 0.008 0.000 2.588 116 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 116 V C -1.010 175.083 176.094 -0.001 0.000 1.042 116 V CA -0.534 61.759 62.300 -0.013 0.000 0.877 116 V CB 1.524 33.326 31.823 -0.035 0.000 0.996 116 V HN 0.766 nan 8.190 nan 0.000 0.425 117 I N 4.349 124.909 120.570 -0.017 0.000 2.382 117 I HA 0.588 4.757 4.170 -0.000 0.000 0.285 117 I C -0.154 175.943 176.117 -0.033 0.000 1.007 117 I CA -0.102 61.193 61.300 -0.007 0.000 1.142 117 I CB 1.836 39.802 38.000 -0.055 0.000 1.289 117 I HN 0.727 nan 8.210 nan 0.000 0.453 118 S N 2.907 118.615 115.700 0.012 0.000 2.541 118 S HA 0.746 5.215 4.470 -0.000 0.000 0.280 118 S C 0.459 175.094 174.600 0.058 0.000 1.112 118 S CA -0.145 58.063 58.200 0.013 0.000 0.925 118 S CB 1.958 65.162 63.200 0.007 0.000 1.067 118 S HN 1.129 nan 8.310 nan 0.000 0.479 119 G N 1.226 110.066 108.800 0.066 0.000 2.155 119 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.257 119 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.257 119 G C -0.062 174.970 174.900 0.220 0.000 0.983 119 G CA 0.296 45.468 45.100 0.120 0.000 0.676 119 G HN 0.837 nan 8.290 nan 0.000 0.528 120 L N -0.070 121.264 121.223 0.184 0.000 2.426 120 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 120 L C 0.877 177.858 176.870 0.184 0.000 1.169 120 L CA 0.082 55.081 54.840 0.264 0.000 0.836 120 L CB 0.983 43.127 42.059 0.141 0.000 1.112 120 L HN 0.115 nan 8.230 nan 0.000 0.465 121 K N 3.877 124.333 120.400 0.092 0.000 2.425 121 K HA 0.513 4.833 4.320 -0.000 0.000 0.259 121 K C -1.308 175.231 176.600 -0.103 0.000 0.978 121 K CA -0.630 55.610 56.287 -0.079 0.000 0.883 121 K CB 1.053 33.415 32.500 -0.231 0.000 1.110 121 K HN 0.385 nan 8.250 nan 0.000 0.436 122 I N 3.840 124.352 120.570 -0.096 0.000 2.404 122 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 122 I C -0.714 175.340 176.117 -0.105 0.000 0.992 122 I CA -0.794 60.390 61.300 -0.193 0.000 1.149 122 I CB 2.057 39.798 38.000 -0.431 0.000 1.315 122 I HN 0.197 nan 8.210 nan 0.000 0.446 123 V N 6.071 125.960 119.914 -0.043 0.000 2.531 123 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 123 V C -0.420 175.747 176.094 0.122 0.000 1.034 123 V CA -0.900 61.430 62.300 0.050 0.000 0.865 123 V CB 1.606 33.468 31.823 0.065 0.000 0.995 123 V HN 0.839 nan 8.190 nan 0.000 0.424 124 N N 2.290 121.105 118.700 0.191 0.000 2.671 124 N HA -0.153 4.587 4.740 -0.000 0.000 0.261 124 N C 0.337 176.026 175.510 0.298 0.000 1.053 124 N CA 1.177 54.422 53.050 0.326 0.000 0.732 124 N CB -0.516 38.087 38.487 0.195 0.000 0.887 124 N HN 1.030 nan 8.380 nan 0.000 0.546 125 S N -0.723 115.155 115.700 0.297 0.000 2.562 125 S HA 0.332 4.802 4.470 -0.000 0.000 0.281 125 S C -1.061 173.729 174.600 0.317 0.000 1.333 125 S CA -0.910 57.489 58.200 0.331 0.000 1.052 125 S CB 1.699 65.021 63.200 0.203 0.000 0.884 125 S HN 0.024 nan 8.310 nan 0.000 0.506 126 P HA -0.019 nan 4.420 nan 0.000 0.215 126 P C 0.909 178.320 177.300 0.185 0.000 1.157 126 P CA 0.809 63.871 63.100 -0.063 0.000 0.868 126 P CB 0.155 31.378 31.700 -0.795 0.000 0.788 127 V N -3.274 116.651 119.914 0.019 0.000 6.095 127 V HA 0.232 4.352 4.120 -0.000 0.000 0.305 127 V C -0.937 175.140 176.094 -0.027 0.000 1.648 127 V CA -0.531 61.774 62.300 0.009 0.000 0.696 127 V CB 0.528 32.315 31.823 -0.060 0.000 1.427 127 V HN -0.281 nan 8.190 nan 0.000 0.409 128 Q N 0.093 119.853 119.800 -0.066 0.000 2.395 128 Q HA 0.294 4.634 4.340 -0.000 0.000 0.271 128 Q C 0.436 176.394 176.000 -0.071 0.000 1.026 128 Q CA 0.777 56.538 55.803 -0.070 0.000 0.900 128 Q CB 1.306 30.010 28.738 -0.057 0.000 1.266 128 Q HN 0.494 nan 8.270 nan 0.000 0.430 129 V N 0.654 120.493 119.914 -0.125 0.000 2.523 129 V HA 0.114 4.234 4.120 -0.000 0.000 0.226 129 V C 0.239 176.170 176.094 -0.273 0.000 1.107 129 V CA 0.547 62.693 62.300 -0.256 0.000 1.121 129 V CB -0.193 31.382 31.823 -0.413 0.000 0.753 129 V HN 0.596 nan 8.190 nan 0.000 0.497 130 F N 1.140 121.005 119.950 -0.141 0.000 2.411 130 F HA 0.492 5.018 4.527 -0.001 0.000 0.355 130 F C 0.579 176.434 175.800 0.092 0.000 1.117 130 F CA 0.038 58.042 58.000 0.008 0.000 1.139 130 F CB 1.351 40.339 39.000 -0.020 0.000 1.120 130 F HN 0.004 nan 8.300 nan 0.000 0.493 131 S N 4.238 120.132 115.700 0.324 0.000 2.423 131 S HA 0.554 5.024 4.470 -0.000 0.000 0.317 131 S C -0.804 174.058 174.600 0.437 0.000 1.065 131 S CA -0.596 57.799 58.200 0.326 0.000 1.111 131 S CB 0.111 63.500 63.200 0.315 0.000 0.968 131 S HN 0.357 nan 8.310 nan 0.000 0.474 132 V N 4.612 124.717 119.914 0.318 0.000 2.370 132 V HA 0.853 4.973 4.120 -0.000 0.000 0.279 132 V C 0.284 176.451 176.094 0.121 0.000 1.029 132 V CA -0.347 62.115 62.300 0.269 0.000 0.870 132 V CB 0.799 32.737 31.823 0.192 0.000 0.984 132 V HN 1.016 nan 8.190 nan 0.000 0.451 133 A N 3.282 126.137 122.820 0.059 0.000 2.517 133 A HA 0.743 5.063 4.320 -0.000 0.000 0.297 133 A C 0.578 178.119 177.584 -0.072 0.000 1.050 133 A CA -0.042 51.904 52.037 -0.152 0.000 0.694 133 A CB 1.529 20.183 19.000 -0.576 0.000 1.277 133 A HN 1.992 nan 8.150 nan 0.000 0.400 134 G N 0.874 109.646 108.800 -0.048 0.000 2.221 134 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.265 134 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.265 134 G C 0.245 175.170 174.900 0.042 0.000 1.041 134 G CA 0.696 45.791 45.100 -0.008 0.000 0.807 134 G HN 1.300 nan 8.290 nan 0.000 0.502 135 S N 0.040 115.769 115.700 0.047 0.000 2.532 135 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 135 S C -0.730 173.902 174.600 0.053 0.000 1.083 135 S CA -0.786 57.460 58.200 0.075 0.000 1.025 135 S CB 1.933 65.193 63.200 0.099 0.000 1.056 135 S HN 0.307 nan 8.310 nan 0.000 0.494 136 D N 1.099 121.552 120.400 0.088 0.000 2.863 136 D HA 0.282 4.922 4.640 -0.000 0.000 0.245 136 D C -1.272 175.141 176.300 0.190 0.000 1.211 136 D CA -0.244 53.803 54.000 0.079 0.000 0.888 136 D CB 1.120 42.021 40.800 0.169 0.000 1.483 136 D HN 0.624 nan 8.370 nan 0.000 0.533 137 Y N -0.035 120.327 120.300 0.102 0.000 2.994 137 Y HA -0.246 4.304 4.550 -0.000 0.000 0.168 137 Y C -0.583 175.334 175.900 0.029 0.000 1.648 137 Y CA -0.170 57.962 58.100 0.053 0.000 0.924 137 Y CB -1.113 37.331 38.460 -0.027 0.000 1.415 137 Y HN 0.316 nan 8.280 nan 0.000 0.391 138 L N 1.836 123.118 121.223 0.098 0.000 2.313 138 L HA 0.727 5.066 4.340 -0.000 0.000 0.283 138 L C -0.042 176.831 176.870 0.005 0.000 1.013 138 L CA -0.209 54.664 54.840 0.054 0.000 0.816 138 L CB 1.798 43.883 42.059 0.042 0.000 1.236 138 L HN 0.196 nan 8.230 nan 0.000 0.419 139 T N 6.371 120.918 114.554 -0.011 0.000 2.771 139 T HA 0.598 4.948 4.350 -0.000 0.000 0.281 139 T C -0.450 174.189 174.700 -0.102 0.000 0.982 139 T CA -0.162 61.904 62.100 -0.056 0.000 0.978 139 T CB 0.682 69.527 68.868 -0.039 0.000 0.930 139 T HN 0.367 nan 8.240 nan 0.000 0.447 140 L N 4.963 126.082 121.223 -0.174 0.000 2.294 140 L HA 0.523 4.862 4.340 -0.000 0.000 0.283 140 L C 0.257 177.001 176.870 -0.210 0.000 1.015 140 L CA -0.512 54.187 54.840 -0.235 0.000 0.831 140 L CB 0.691 42.522 42.059 -0.381 0.000 1.217 140 L HN 0.531 nan 8.230 nan 0.000 0.420 141 K N 1.398 121.716 120.400 -0.137 0.000 2.375 141 K HA 0.477 4.797 4.320 -0.000 0.000 0.249 141 K C -1.010 175.555 176.600 -0.059 0.000 0.942 141 K CA -0.707 55.515 56.287 -0.109 0.000 0.806 141 K CB 1.924 34.375 32.500 -0.082 0.000 1.227 141 K HN 0.355 nan 8.250 nan 0.000 0.430 142 D N 1.363 121.731 120.400 -0.052 0.000 2.689 142 D HA -0.143 4.497 4.640 -0.000 0.000 0.237 142 D C -0.465 175.854 176.300 0.031 0.000 1.148 142 D CA 0.855 54.850 54.000 -0.008 0.000 0.656 142 D CB -0.753 40.051 40.800 0.006 0.000 1.050 142 D HN 0.438 nan 8.370 nan 0.000 0.426 143 I N 0.637 121.234 120.570 0.044 0.000 2.353 143 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 143 I C 0.986 177.180 176.117 0.129 0.000 0.992 143 I CA 0.021 61.382 61.300 0.101 0.000 1.268 143 I CB 1.472 39.555 38.000 0.139 0.000 1.387 143 I HN -0.212 nan 8.210 nan 0.000 0.478 144 T N 7.610 122.229 114.554 0.109 0.000 2.770 144 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 144 T C 0.078 174.827 174.700 0.082 0.000 0.988 144 T CA -0.282 61.881 62.100 0.105 0.000 0.957 144 T CB 1.095 70.015 68.868 0.087 0.000 0.930 144 T HN 0.258 nan 8.240 nan 0.000 0.443 145 I N 3.223 123.852 120.570 0.098 0.000 2.411 145 I HA 0.303 4.473 4.170 -0.000 0.000 0.284 145 I C -0.599 175.602 176.117 0.140 0.000 1.012 145 I CA -0.696 60.631 61.300 0.045 0.000 1.119 145 I CB 1.534 39.515 38.000 -0.032 0.000 1.261 145 I HN 0.468 nan 8.210 nan 0.000 0.448 146 D N 6.036 126.505 120.400 0.114 0.000 2.464 146 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 146 D C -0.133 176.245 176.300 0.129 0.000 1.104 146 D CA -0.250 53.840 54.000 0.151 0.000 0.883 146 D CB 0.677 41.519 40.800 0.069 0.000 1.050 146 D HN 0.298 nan 8.370 nan 0.000 0.524 147 N N 1.226 120.016 118.700 0.149 0.000 2.321 147 N HA -0.026 4.714 4.740 -0.000 0.000 0.242 147 N C 1.414 176.978 175.510 0.089 0.000 1.141 147 N CA 0.013 53.156 53.050 0.154 0.000 0.864 147 N CB 0.686 39.232 38.487 0.098 0.000 1.100 147 N HN 0.350 nan 8.380 nan 0.000 0.510 148 S N -0.320 115.424 115.700 0.073 0.000 2.419 148 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 148 S C 1.201 175.815 174.600 0.022 0.000 1.019 148 S CA 0.948 59.159 58.200 0.018 0.000 0.982 148 S CB -0.010 63.129 63.200 -0.102 0.000 0.789 148 S HN 0.064 nan 8.310 nan 0.000 0.490 149 D N 1.967 122.429 120.400 0.103 0.000 2.310 149 D HA 0.050 4.690 4.640 -0.000 0.000 0.212 149 D C 1.953 178.298 176.300 0.075 0.000 0.965 149 D CA 1.101 55.202 54.000 0.167 0.000 0.879 149 D CB -0.836 40.162 40.800 0.330 0.000 0.921 149 D HN 0.608 nan 8.370 nan 0.000 0.510 150 G N 0.429 109.078 108.800 -0.251 0.000 2.534 150 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 150 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 150 G C 1.247 175.901 174.900 -0.409 0.000 1.128 150 G CA 0.183 44.754 45.100 -0.881 0.000 0.784 150 G HN 0.092 nan 8.290 nan 0.000 0.542 151 D N 1.174 121.462 120.400 -0.186 0.000 2.104 151 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 151 D C 1.110 177.371 176.300 -0.065 0.000 0.994 151 D CA 0.993 54.934 54.000 -0.099 0.000 0.830 151 D CB -0.010 40.770 40.800 -0.033 0.000 0.959 151 D HN 0.156 nan 8.370 nan 0.000 0.452 152 D N -0.369 120.011 120.400 -0.033 0.000 2.463 152 D HA 0.121 4.761 4.640 -0.000 0.000 0.224 152 D C 0.098 176.415 176.300 0.029 0.000 1.174 152 D CA -0.008 53.993 54.000 0.002 0.000 0.829 152 D CB 0.076 40.888 40.800 0.020 0.000 0.993 152 D HN 0.099 nan 8.370 nan 0.000 0.497 153 N N -0.461 118.248 118.700 0.015 0.000 2.387 153 N HA 0.150 4.890 4.740 -0.000 0.000 0.259 153 N C 0.830 176.422 175.510 0.137 0.000 1.369 153 N CA 0.079 53.209 53.050 0.132 0.000 0.867 153 N CB 1.859 40.529 38.487 0.306 0.000 1.341 153 N HN 0.129 nan 8.380 nan 0.000 0.495 154 G N 0.450 109.244 108.800 -0.009 0.000 2.141 154 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.242 154 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.242 154 G C 0.511 175.310 174.900 -0.169 0.000 0.982 154 G CA -0.143 44.956 45.100 -0.001 0.000 0.662 154 G HN 0.493 nan 8.290 nan 0.000 0.527 155 G N -0.263 108.165 108.800 -0.620 0.000 2.305 155 G HA2 0.491 4.451 3.960 -0.000 0.000 0.243 155 G HA3 0.491 4.451 3.960 -0.000 0.000 0.243 155 G C -0.344 174.377 174.900 -0.299 0.000 1.288 155 G CA 0.884 45.409 45.100 -0.957 0.000 0.901 155 G HN 1.122 nan 8.290 nan 0.000 0.516 156 H N 0.505 119.408 119.070 -0.278 0.000 3.085 156 H HA 0.243 4.798 4.556 -0.001 0.000 0.356 156 H C 0.393 175.667 175.328 -0.091 0.000 1.178 156 H CA -0.504 55.464 56.048 -0.133 0.000 1.214 156 H CB 0.792 30.522 29.762 -0.053 0.000 1.881 156 H HN 0.733 nan 8.280 nan 0.000 0.538 157 N N 1.852 120.247 118.700 -0.508 0.000 2.735 157 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 157 N C -0.589 174.815 175.510 -0.177 0.000 1.083 157 N CA 0.929 53.790 53.050 -0.315 0.000 0.703 157 N CB -0.664 37.726 38.487 -0.161 0.000 1.005 157 N HN 0.680 nan 8.380 nan 0.000 0.550 158 T N -2.878 111.561 114.554 -0.192 0.000 3.268 158 T HA 0.171 4.520 4.350 -0.000 0.000 0.244 158 T C -0.145 174.470 174.700 -0.142 0.000 0.915 158 T CA -0.718 61.309 62.100 -0.121 0.000 0.935 158 T CB -0.022 68.787 68.868 -0.097 0.000 1.110 158 T HN 0.025 nan 8.240 nan 0.000 0.573 159 D N 1.779 122.088 120.400 -0.151 0.000 2.730 159 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 159 D C 1.264 177.480 176.300 -0.139 0.000 1.107 159 D CA 0.461 54.382 54.000 -0.130 0.000 0.837 159 D CB 0.569 41.317 40.800 -0.086 0.000 1.171 159 D HN 0.429 nan 8.370 nan 0.000 0.498 160 A N 2.736 125.460 122.820 -0.160 0.000 1.855 160 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 160 A C 0.431 177.673 177.584 -0.570 0.000 1.195 160 A CA 0.708 52.523 52.037 -0.370 0.000 0.610 160 A CB 0.040 18.839 19.000 -0.335 0.000 0.837 160 A HN 0.488 nan 8.150 nan 0.000 0.444 161 F N 0.717 120.726 119.950 0.099 0.000 2.496 161 F HA 0.380 4.906 4.527 -0.001 0.000 0.341 161 F C -1.242 174.595 175.800 0.061 0.000 1.134 161 F CA -1.123 56.943 58.000 0.110 0.000 0.968 161 F CB 1.614 40.658 39.000 0.072 0.000 1.205 161 F HN -0.035 nan 8.300 nan 0.000 0.436 162 D N 4.912 125.438 120.400 0.210 0.000 2.373 162 D HA 0.472 5.112 4.640 -0.000 0.000 0.227 162 D C -0.241 176.140 176.300 0.135 0.000 1.091 162 D CA 0.059 54.136 54.000 0.129 0.000 0.840 162 D CB 1.781 42.632 40.800 0.084 0.000 1.060 162 D HN 0.336 nan 8.370 nan 0.000 0.502 163 I N 1.320 121.943 120.570 0.088 0.000 2.404 163 I HA 0.615 4.784 4.170 -0.000 0.000 0.293 163 I C 0.751 176.875 176.117 0.011 0.000 0.992 163 I CA -0.569 60.764 61.300 0.054 0.000 1.149 163 I CB 2.253 40.270 38.000 0.028 0.000 1.315 163 I HN 0.252 nan 8.210 nan 0.000 0.446 164 G N 1.601 110.399 108.800 -0.004 0.000 2.690 164 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 164 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 164 G C -0.198 174.677 174.900 -0.042 0.000 1.399 164 G CA -0.410 44.673 45.100 -0.029 0.000 0.890 164 G HN 0.738 nan 8.290 nan 0.000 0.485 165 T N -1.859 112.668 114.554 -0.045 0.000 3.558 165 T HA -0.147 4.203 4.350 -0.000 0.000 0.391 165 T C 0.337 175.015 174.700 -0.038 0.000 0.766 165 T CA 1.131 63.206 62.100 -0.043 0.000 1.951 165 T CB -2.054 66.787 68.868 -0.044 0.000 1.743 165 T HN 1.108 nan 8.240 nan 0.000 0.688 166 S N 0.390 116.062 115.700 -0.046 0.000 2.569 166 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 166 S C 0.123 174.669 174.600 -0.090 0.000 1.111 166 S CA -0.372 57.801 58.200 -0.046 0.000 0.887 166 S CB 2.522 65.704 63.200 -0.030 0.000 1.095 166 S HN 1.052 nan 8.310 nan 0.000 0.476 167 T N -1.025 113.465 114.554 -0.106 0.000 2.906 167 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 167 T C -1.004 173.555 174.700 -0.235 0.000 1.075 167 T CA -0.702 61.270 62.100 -0.213 0.000 1.005 167 T CB 0.300 69.063 68.868 -0.175 0.000 1.136 167 T HN 0.644 nan 8.240 nan 0.000 0.498 168 Y N -1.198 118.907 120.300 -0.326 0.000 3.078 168 Y HA -0.100 4.450 4.550 -0.000 0.000 0.202 168 Y C 0.388 176.146 175.900 -0.236 0.000 1.322 168 Y CA 0.582 58.462 58.100 -0.367 0.000 1.118 168 Y CB -1.967 36.006 38.460 -0.812 0.000 1.343 168 Y HN 0.809 nan 8.280 nan 0.000 0.499 169 V N -0.054 119.803 119.914 -0.094 0.000 2.435 169 V HA 0.801 4.921 4.120 -0.000 0.000 0.290 169 V C 0.167 176.222 176.094 -0.065 0.000 1.030 169 V CA -0.005 62.256 62.300 -0.065 0.000 0.881 169 V CB 2.151 33.931 31.823 -0.072 0.000 0.983 169 V HN 0.235 nan 8.190 nan 0.000 0.445 170 T N 8.234 122.755 114.554 -0.055 0.000 2.792 170 T HA 0.646 4.996 4.350 -0.000 0.000 0.280 170 T C -0.393 174.228 174.700 -0.132 0.000 0.990 170 T CA -0.115 61.962 62.100 -0.039 0.000 0.960 170 T CB 0.970 69.830 68.868 -0.013 0.000 0.939 170 T HN 0.655 nan 8.240 nan 0.000 0.439 171 I N 3.424 123.885 120.570 -0.183 0.000 2.410 171 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 171 I C 0.025 175.890 176.117 -0.420 0.000 1.009 171 I CA -0.717 60.373 61.300 -0.350 0.000 1.111 171 I CB 1.668 39.398 38.000 -0.451 0.000 1.262 171 I HN 0.648 nan 8.210 nan 0.000 0.443 172 S N 2.886 118.381 115.700 -0.341 0.000 2.536 172 S HA 0.744 5.213 4.470 -0.000 0.000 0.287 172 S C 0.453 174.901 174.600 -0.254 0.000 1.101 172 S CA -0.134 57.880 58.200 -0.310 0.000 0.950 172 S CB 1.946 65.051 63.200 -0.157 0.000 1.056 172 S HN 1.188 nan 8.310 nan 0.000 0.481 173 G N 0.600 109.254 108.800 -0.243 0.000 2.198 173 G HA2 0.023 3.982 3.960 -0.000 0.000 0.260 173 G HA3 0.023 3.982 3.960 -0.000 0.000 0.260 173 G C 0.427 175.268 174.900 -0.099 0.000 1.025 173 G CA 0.001 45.019 45.100 -0.138 0.000 0.769 173 G HN 1.686 nan 8.290 nan 0.000 0.507 174 A N -0.216 122.517 122.820 -0.146 0.000 2.440 174 A HA 0.660 4.980 4.320 -0.000 0.000 0.251 174 A C 0.659 178.307 177.584 0.107 0.000 1.089 174 A CA 1.089 53.149 52.037 0.038 0.000 0.779 174 A CB 0.533 19.629 19.000 0.159 0.000 1.022 174 A HN 0.794 nan 8.150 nan 0.000 0.492 175 T N 2.406 117.040 114.554 0.133 0.000 2.815 175 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 175 T C -0.745 174.016 174.700 0.101 0.000 1.000 175 T CA -0.253 61.915 62.100 0.113 0.000 0.958 175 T CB 0.897 69.812 68.868 0.079 0.000 0.944 175 T HN 0.453 nan 8.240 nan 0.000 0.442 176 V N 4.514 124.440 119.914 0.020 0.000 2.531 176 V HA 0.467 4.587 4.120 -0.000 0.000 0.301 176 V C -1.391 174.596 176.094 -0.177 0.000 1.034 176 V CA -0.986 61.314 62.300 0.001 0.000 0.865 176 V CB 1.332 33.193 31.823 0.064 0.000 0.995 176 V HN 0.844 nan 8.190 nan 0.000 0.424 177 Y N 5.626 125.971 120.300 0.076 0.000 2.345 177 Y HA 0.648 5.198 4.550 -0.001 0.000 0.331 177 Y C 0.470 176.368 175.900 -0.003 0.000 0.959 177 Y CA -0.571 57.560 58.100 0.051 0.000 1.204 177 Y CB 1.406 39.904 38.460 0.065 0.000 1.135 177 Y HN 0.846 nan 8.280 nan 0.000 0.477 178 N N 0.946 119.688 118.700 0.071 0.000 3.439 178 N HA 0.299 5.039 4.740 -0.000 0.000 0.313 178 N C -0.662 174.797 175.510 -0.086 0.000 1.598 178 N CA -0.857 52.178 53.050 -0.026 0.000 0.830 178 N CB 1.171 39.620 38.487 -0.063 0.000 1.849 178 N HN 0.342 nan 8.380 nan 0.000 0.598 179 Q N -0.615 119.081 119.800 -0.173 0.000 2.086 179 Q HA 0.478 4.818 4.340 -0.000 0.000 0.220 179 Q C -1.185 174.528 176.000 -0.478 0.000 0.792 179 Q CA -0.203 55.466 55.803 -0.223 0.000 1.062 179 Q CB 0.835 29.450 28.738 -0.205 0.000 1.198 179 Q HN 0.577 nan 8.270 nan 0.000 0.466 180 D N -0.993 119.101 120.400 -0.509 0.000 3.158 180 D HA 0.126 4.766 4.640 -0.000 0.000 0.314 180 D C -0.967 175.091 176.300 -0.403 0.000 1.308 180 D CA -0.488 53.052 54.000 -0.768 0.000 1.001 180 D CB 1.360 41.856 40.800 -0.507 0.000 1.389 180 D HN -0.176 nan 8.370 nan 0.000 0.595 181 D N 0.738 120.989 120.400 -0.248 0.000 2.488 181 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 181 D C 1.033 177.278 176.300 -0.092 0.000 1.138 181 D CA 0.094 54.028 54.000 -0.110 0.000 0.873 181 D CB 1.075 41.831 40.800 -0.074 0.000 1.183 181 D HN 0.303 nan 8.370 nan 0.000 0.458 182 c N 2.856 121.411 118.600 -0.075 0.000 2.446 182 c HA -0.014 4.556 4.570 -0.000 0.000 0.277 182 c C 0.773 174.906 174.090 0.073 0.000 1.275 182 c CA 0.450 56.768 56.329 -0.018 0.000 1.727 182 c CB 0.103 42.579 42.510 -0.058 0.000 2.010 182 c HN 0.402 nan 8.230 nan 0.000 0.486 183 V N 0.482 120.377 119.914 -0.033 0.000 2.760 183 V HA 0.705 4.824 4.120 -0.000 0.000 0.309 183 V C -0.459 175.631 176.094 -0.006 0.000 1.077 183 V CA -0.114 62.209 62.300 0.037 0.000 0.910 183 V CB 1.486 33.287 31.823 -0.036 0.000 1.008 183 V HN 0.398 nan 8.190 nan 0.000 0.424 184 A N 3.817 126.658 122.820 0.035 0.000 2.340 184 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 184 A C -0.890 176.705 177.584 0.019 0.000 1.195 184 A CA -0.482 51.555 52.037 -0.000 0.000 0.769 184 A CB 1.338 20.324 19.000 -0.023 0.000 1.163 184 A HN 0.728 nan 8.150 nan 0.000 0.472 185 V N 4.168 124.090 119.914 0.014 0.000 2.353 185 V HA 0.147 4.267 4.120 -0.000 0.000 0.264 185 V C 0.673 176.749 176.094 -0.029 0.000 1.049 185 V CA -0.509 61.788 62.300 -0.005 0.000 0.896 185 V CB 0.443 32.258 31.823 -0.013 0.000 1.025 185 V HN 0.919 nan 8.190 nan 0.000 0.475 186 N N 2.708 121.391 118.700 -0.028 0.000 2.395 186 N HA 0.020 4.759 4.740 -0.000 0.000 0.175 186 N C 0.528 176.016 175.510 -0.037 0.000 1.029 186 N CA 0.810 53.839 53.050 -0.035 0.000 0.897 186 N CB 0.554 39.026 38.487 -0.024 0.000 0.991 186 N HN 0.786 nan 8.380 nan 0.000 0.441 187 S N -1.857 113.820 115.700 -0.039 0.000 2.597 187 S HA 0.684 5.153 4.470 -0.000 0.000 0.274 187 S C -0.473 174.094 174.600 -0.056 0.000 1.132 187 S CA -0.389 57.784 58.200 -0.045 0.000 0.835 187 S CB 2.086 65.264 63.200 -0.038 0.000 1.092 187 S HN 0.395 nan 8.310 nan 0.000 0.457 188 G N 0.557 109.315 108.800 -0.070 0.000 2.353 188 G HA2 0.435 4.395 3.960 -0.000 0.000 0.308 188 G HA3 0.435 4.395 3.960 -0.000 0.000 0.308 188 G C -2.302 172.523 174.900 -0.125 0.000 1.418 188 G CA -0.853 44.192 45.100 -0.093 0.000 0.966 188 G HN 0.836 nan 8.290 nan 0.000 0.638 189 E N 0.447 120.543 120.200 -0.174 0.000 2.317 189 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 189 E C -0.556 175.828 176.600 -0.359 0.000 0.885 189 E CA -1.161 55.102 56.400 -0.228 0.000 0.760 189 E CB 1.825 31.397 29.700 -0.213 0.000 1.227 189 E HN 0.566 nan 8.360 nan 0.000 0.434 190 N N 1.682 120.166 118.700 -0.360 0.000 2.699 190 N HA -0.136 4.604 4.740 -0.000 0.000 0.257 190 N C -1.002 174.310 175.510 -0.330 0.000 1.077 190 N CA 0.717 53.498 53.050 -0.448 0.000 0.702 190 N CB -0.971 36.916 38.487 -1.000 0.000 0.886 190 N HN 0.391 nan 8.380 nan 0.000 0.549 191 I N 0.899 121.330 120.570 -0.233 0.000 2.404 191 I HA 0.349 4.518 4.170 -0.000 0.000 0.293 191 I C 0.146 176.159 176.117 -0.174 0.000 0.992 191 I CA -0.713 60.464 61.300 -0.206 0.000 1.149 191 I CB 1.061 38.909 38.000 -0.254 0.000 1.315 191 I HN 0.152 nan 8.210 nan 0.000 0.446 192 Y N 6.511 126.651 120.300 -0.267 0.000 2.373 192 Y HA 0.521 5.071 4.550 -0.000 0.000 0.336 192 Y C -1.522 174.254 175.900 -0.208 0.000 0.979 192 Y CA -1.052 56.900 58.100 -0.246 0.000 1.080 192 Y CB 1.897 40.256 38.460 -0.169 0.000 1.190 192 Y HN 0.444 nan 8.280 nan 0.000 0.446 193 F N 6.180 125.709 119.950 -0.700 0.000 2.460 193 F HA 0.682 5.208 4.527 -0.000 0.000 0.341 193 F C -0.981 174.550 175.800 -0.447 0.000 1.130 193 F CA -0.273 57.443 58.000 -0.473 0.000 0.962 193 F CB 1.062 39.817 39.000 -0.409 0.000 1.171 193 F HN 0.456 nan 8.300 nan 0.000 0.436 194 S N 3.030 118.343 115.700 -0.645 0.000 2.588 194 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 194 S C 0.161 174.517 174.600 -0.405 0.000 1.130 194 S CA -0.392 57.563 58.200 -0.408 0.000 0.855 194 S CB 1.358 64.443 63.200 -0.191 0.000 1.116 194 S HN 1.843 nan 8.310 nan 0.000 0.472 195 G N 0.384 109.057 108.800 -0.211 0.000 2.225 195 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.267 195 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.267 195 G C 0.519 175.328 174.900 -0.151 0.000 1.024 195 G CA 0.041 45.060 45.100 -0.135 0.000 0.784 195 G HN 1.436 nan 8.290 nan 0.000 0.507 196 G N -1.195 107.493 108.800 -0.187 0.000 2.425 196 G HA2 0.576 4.536 3.960 -0.000 0.000 0.302 196 G HA3 0.576 4.536 3.960 -0.000 0.000 0.302 196 G C -0.879 174.134 174.900 0.189 0.000 1.159 196 G CA -0.717 44.353 45.100 -0.050 0.000 0.865 196 G HN 0.824 nan 8.290 nan 0.000 0.515 197 Y N 0.981 121.314 120.300 0.054 0.000 2.349 197 Y HA 0.453 5.003 4.550 -0.000 0.000 0.324 197 Y C -0.623 175.252 175.900 -0.041 0.000 1.005 197 Y CA -1.163 56.935 58.100 -0.003 0.000 1.240 197 Y CB 1.186 39.611 38.460 -0.058 0.000 1.117 197 Y HN 0.559 nan 8.280 nan 0.000 0.463 198 c N 4.257 122.691 118.600 -0.275 0.000 2.281 198 c HA 0.674 5.243 4.570 -0.000 0.000 0.323 198 c C -0.051 173.825 174.090 -0.356 0.000 1.270 198 c CA -0.595 55.610 56.329 -0.208 0.000 1.559 198 c CB 0.033 42.477 42.510 -0.109 0.000 2.239 198 c HN 0.801 nan 8.230 nan 0.000 0.488 199 S N 1.553 117.072 115.700 -0.302 0.000 2.500 199 S HA 0.660 5.130 4.470 -0.000 0.000 0.301 199 S C 0.777 175.346 174.600 -0.052 0.000 1.092 199 S CA 0.772 58.848 58.200 -0.207 0.000 1.030 199 S CB 1.115 64.217 63.200 -0.162 0.000 1.031 199 S HN 1.719 nan 8.310 nan 0.000 0.483 200 G N 2.870 111.663 108.800 -0.012 0.000 2.234 200 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.260 200 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.260 200 G C 0.679 175.589 174.900 0.016 0.000 0.987 200 G CA 0.474 45.590 45.100 0.026 0.000 0.625 200 G HN 1.242 nan 8.290 nan 0.000 0.532 201 G N -1.585 107.209 108.800 -0.009 0.000 2.773 201 G HA2 0.563 4.523 3.960 -0.000 0.000 0.186 201 G HA3 0.563 4.523 3.960 -0.000 0.000 0.186 201 G C 0.248 175.244 174.900 0.160 0.000 1.411 201 G CA 0.144 45.231 45.100 -0.022 0.000 1.054 201 G HN 0.485 nan 8.290 nan 0.000 0.579 202 H N -0.497 118.527 119.070 -0.078 0.000 2.528 202 H HA 0.411 4.967 4.556 -0.000 0.000 0.282 202 H C 1.124 176.395 175.328 -0.095 0.000 1.097 202 H CA -0.159 55.847 56.048 -0.070 0.000 1.121 202 H CB 0.530 30.256 29.762 -0.060 0.000 1.590 202 H HN 0.934 nan 8.280 nan 0.000 0.553 203 G N 1.091 109.882 108.800 -0.014 0.000 2.526 203 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.250 203 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.250 203 G C -1.077 173.711 174.900 -0.186 0.000 1.289 203 G CA -1.011 44.025 45.100 -0.107 0.000 0.947 203 G HN 0.120 nan 8.290 nan 0.000 0.517 204 L N 1.470 122.516 121.223 -0.295 0.000 2.272 204 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 204 L C 0.260 176.849 176.870 -0.468 0.000 1.045 204 L CA -0.433 54.086 54.840 -0.534 0.000 0.842 204 L CB 1.242 42.771 42.059 -0.883 0.000 1.224 204 L HN 0.483 nan 8.230 nan 0.000 0.430 205 S N 3.936 119.461 115.700 -0.293 0.000 2.482 205 S HA 0.573 5.042 4.470 -0.000 0.000 0.303 205 S C -0.204 174.354 174.600 -0.069 0.000 1.091 205 S CA -0.611 57.489 58.200 -0.167 0.000 1.057 205 S CB 1.948 65.065 63.200 -0.139 0.000 1.031 205 S HN 0.242 nan 8.310 nan 0.000 0.485 206 I N 3.229 123.767 120.570 -0.053 0.000 2.312 206 I HA 0.619 4.789 4.170 -0.000 0.000 0.291 206 I C 0.964 177.012 176.117 -0.116 0.000 1.031 206 I CA 0.563 61.837 61.300 -0.044 0.000 1.293 206 I CB -0.340 37.628 38.000 -0.053 0.000 1.403 206 I HN 0.926 nan 8.210 nan 0.000 0.484 207 G N 4.681 113.416 108.800 -0.109 0.000 2.392 207 G HA2 0.010 3.969 3.960 -0.000 0.000 0.677 207 G HA3 0.010 3.969 3.960 -0.000 0.000 0.677 207 G C -0.593 174.203 174.900 -0.173 0.000 1.334 207 G CA -0.548 44.456 45.100 -0.162 0.000 0.961 207 G HN 0.797 nan 8.290 nan 0.000 0.616 208 S N -1.010 114.572 115.700 -0.197 0.000 2.545 208 S HA 0.666 5.135 4.470 -0.000 0.000 0.275 208 S C 0.159 174.706 174.600 -0.087 0.000 1.299 208 S CA -0.421 57.655 58.200 -0.207 0.000 1.048 208 S CB 1.741 64.818 63.200 -0.205 0.000 0.938 208 S HN 1.527 nan 8.310 nan 0.000 0.496 209 V N 3.229 123.099 119.914 -0.073 0.000 2.427 209 V HA 0.837 4.957 4.120 -0.000 0.000 0.286 209 V C 0.838 176.927 176.094 -0.009 0.000 1.034 209 V CA 0.578 62.854 62.300 -0.039 0.000 0.893 209 V CB 0.270 32.067 31.823 -0.044 0.000 0.982 209 V HN 1.513 nan 8.190 nan 0.000 0.452 210 G N 2.973 111.772 108.800 -0.002 0.000 2.525 210 G HA2 0.494 4.453 3.960 -0.000 0.000 0.685 210 G HA3 0.494 4.453 3.960 -0.000 0.000 0.685 210 G C 0.404 175.314 174.900 0.017 0.000 1.285 210 G CA -0.323 44.782 45.100 0.009 0.000 0.849 210 G HN 1.933 nan 8.290 nan 0.000 0.653 211 G N -0.554 108.255 108.800 0.015 0.000 2.157 211 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.248 211 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.248 211 G C 0.326 175.233 174.900 0.012 0.000 0.979 211 G CA 1.382 46.491 45.100 0.016 0.000 0.650 211 G HN 1.388 nan 8.290 nan 0.000 0.529 212 R N -0.584 119.920 120.500 0.007 0.000 2.888 212 R HA 0.685 5.024 4.340 -0.000 0.000 0.264 212 R C 1.547 177.847 176.300 -0.000 0.000 1.045 212 R CA -0.275 55.827 56.100 0.003 0.000 0.962 212 R CB 0.856 31.155 30.300 -0.001 0.000 1.210 212 R HN 0.353 nan 8.270 nan 0.000 0.479 213 S N -0.542 115.157 115.700 -0.002 0.000 2.447 213 S HA -0.114 4.355 4.470 -0.000 0.000 0.233 213 S C 0.464 175.060 174.600 -0.006 0.000 1.006 213 S CA 0.699 58.898 58.200 -0.003 0.000 0.957 213 S CB -0.429 62.770 63.200 -0.002 0.000 0.773 213 S HN 0.726 nan 8.310 nan 0.000 0.507 214 D N 2.045 122.439 120.400 -0.010 0.000 2.479 214 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 214 D C -0.546 175.744 176.300 -0.016 0.000 1.131 214 D CA -0.630 53.361 54.000 -0.016 0.000 0.916 214 D CB 0.062 40.849 40.800 -0.021 0.000 1.022 214 D HN 0.609 nan 8.370 nan 0.000 0.515 215 N N -0.032 118.659 118.700 -0.015 0.000 2.377 215 N HA 0.077 4.816 4.740 -0.000 0.000 0.259 215 N C -0.939 174.560 175.510 -0.018 0.000 1.332 215 N CA -0.572 52.469 53.050 -0.014 0.000 0.877 215 N CB 1.067 39.550 38.487 -0.007 0.000 1.299 215 N HN 0.035 nan 8.380 nan 0.000 0.501 216 T N 0.419 114.959 114.554 -0.023 0.000 2.779 216 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 216 T C -0.741 173.935 174.700 -0.039 0.000 0.987 216 T CA -0.512 61.572 62.100 -0.027 0.000 0.966 216 T CB 1.981 70.834 68.868 -0.025 0.000 0.933 216 T HN -0.078 nan 8.240 nan 0.000 0.442 217 V N 4.114 124.003 119.914 -0.042 0.000 2.444 217 V HA 0.611 4.731 4.120 -0.000 0.000 0.294 217 V C -0.128 175.933 176.094 -0.054 0.000 1.022 217 V CA -0.727 61.540 62.300 -0.055 0.000 0.850 217 V CB 1.685 33.475 31.823 -0.055 0.000 0.992 217 V HN 0.733 nan 8.190 nan 0.000 0.426 218 K N 3.826 124.182 120.400 -0.073 0.000 2.513 218 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 218 K C -0.393 176.146 176.600 -0.101 0.000 0.939 218 K CA -0.744 55.501 56.287 -0.070 0.000 0.793 218 K CB 1.166 33.628 32.500 -0.064 0.000 1.241 218 K HN 0.633 nan 8.250 nan 0.000 0.431 219 N N 1.613 120.266 118.700 -0.079 0.000 2.568 219 N HA -0.167 4.573 4.740 -0.000 0.000 0.277 219 N C -1.552 173.874 175.510 -0.139 0.000 1.200 219 N CA 1.031 54.025 53.050 -0.093 0.000 0.702 219 N CB -0.789 37.632 38.487 -0.109 0.000 0.889 219 N HN 0.346 nan 8.380 nan 0.000 0.546 220 V N -0.126 119.698 119.914 -0.150 0.000 2.735 220 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 220 V C 0.103 176.003 176.094 -0.323 0.000 1.061 220 V CA -0.225 61.911 62.300 -0.273 0.000 0.913 220 V CB 2.383 34.014 31.823 -0.320 0.000 1.005 220 V HN 0.324 nan 8.190 nan 0.000 0.428 221 T N 5.697 119.962 114.554 -0.481 0.000 2.879 221 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 221 T C -1.070 173.154 174.700 -0.794 0.000 0.993 221 T CA 0.069 61.885 62.100 -0.473 0.000 0.975 221 T CB 1.010 69.718 68.868 -0.266 0.000 0.981 221 T HN 0.565 nan 8.240 nan 0.000 0.439 222 F N 2.262 121.934 119.950 -0.463 0.000 2.426 222 F HA 0.736 5.263 4.527 -0.000 0.000 0.348 222 F C 0.128 175.787 175.800 -0.236 0.000 1.124 222 F CA -0.949 56.837 58.000 -0.356 0.000 1.008 222 F CB 1.638 40.322 39.000 -0.527 0.000 1.139 222 F HN 0.277 nan 8.300 nan 0.000 0.452 223 V N 2.775 122.666 119.914 -0.039 0.000 3.012 223 V HA 0.479 4.599 4.120 -0.000 0.000 0.307 223 V C -0.860 175.232 176.094 -0.004 0.000 1.166 223 V CA -0.698 61.573 62.300 -0.048 0.000 0.974 223 V CB 1.957 33.697 31.823 -0.138 0.000 1.040 223 V HN 0.759 nan 8.190 nan 0.000 0.428 224 D N 3.166 123.581 120.400 0.025 0.000 2.737 224 D HA -0.143 4.496 4.640 -0.000 0.000 0.238 224 D C -0.399 175.928 176.300 0.045 0.000 1.157 224 D CA 1.557 55.575 54.000 0.029 0.000 0.694 224 D CB -0.848 39.956 40.800 0.007 0.000 1.021 224 D HN 0.780 nan 8.370 nan 0.000 0.420 225 S N -0.137 115.616 115.700 0.088 0.000 2.595 225 S HA 0.783 5.253 4.470 -0.000 0.000 0.281 225 S C -0.365 174.282 174.600 0.080 0.000 1.117 225 S CA -0.808 57.469 58.200 0.129 0.000 0.873 225 S CB 2.363 65.737 63.200 0.289 0.000 1.108 225 S HN 0.143 nan 8.310 nan 0.000 0.477 226 T N 1.924 116.504 114.554 0.044 0.000 2.807 226 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 226 T C -0.680 173.904 174.700 -0.193 0.000 0.993 226 T CA -0.354 61.707 62.100 -0.064 0.000 0.970 226 T CB 0.427 69.257 68.868 -0.062 0.000 0.950 226 T HN 0.437 nan 8.240 nan 0.000 0.441 227 I N 3.969 124.433 120.570 -0.177 0.000 2.410 227 I HA 0.574 4.743 4.170 -0.000 0.000 0.286 227 I C -0.631 175.366 176.117 -0.199 0.000 1.009 227 I CA -0.709 60.468 61.300 -0.204 0.000 1.111 227 I CB 1.502 39.416 38.000 -0.144 0.000 1.262 227 I HN 0.486 nan 8.210 nan 0.000 0.443 228 I N 5.871 126.290 120.570 -0.252 0.000 2.647 228 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 228 I C -0.358 175.695 176.117 -0.107 0.000 1.078 228 I CA -0.370 60.826 61.300 -0.173 0.000 1.048 228 I CB 1.517 39.392 38.000 -0.207 0.000 1.239 228 I HN 0.732 nan 8.210 nan 0.000 0.421 229 N N 3.426 122.095 118.700 -0.053 0.000 2.714 229 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 229 N C -1.135 174.363 175.510 -0.019 0.000 1.024 229 N CA 0.618 53.656 53.050 -0.020 0.000 0.726 229 N CB -0.570 37.925 38.487 0.014 0.000 0.908 229 N HN 0.470 nan 8.380 nan 0.000 0.542 230 S N -0.792 114.888 115.700 -0.033 0.000 2.599 230 S HA 0.301 4.771 4.470 -0.000 0.000 0.294 230 S C 0.600 175.186 174.600 -0.025 0.000 1.094 230 S CA -0.895 57.295 58.200 -0.016 0.000 0.931 230 S CB 1.932 65.108 63.200 -0.040 0.000 1.093 230 S HN 0.112 nan 8.310 nan 0.000 0.488 231 D N 1.486 121.878 120.400 -0.013 0.000 2.123 231 D HA 0.055 4.694 4.640 -0.000 0.000 0.200 231 D C 0.142 176.401 176.300 -0.069 0.000 0.976 231 D CA 1.324 55.273 54.000 -0.085 0.000 0.831 231 D CB 0.119 40.784 40.800 -0.225 0.000 0.974 231 D HN 0.439 nan 8.370 nan 0.000 0.469 232 N N -1.163 117.514 118.700 -0.038 0.000 2.321 232 N HA 0.434 5.174 4.740 -0.000 0.000 0.290 232 N C 0.558 176.032 175.510 -0.060 0.000 1.212 232 N CA -0.466 52.575 53.050 -0.016 0.000 0.767 232 N CB 2.168 40.657 38.487 0.003 0.000 1.494 232 N HN 0.044 nan 8.380 nan 0.000 0.479 233 G N 0.107 108.856 108.800 -0.085 0.000 2.600 233 G HA2 0.157 4.117 3.960 -0.000 0.000 0.225 233 G HA3 0.157 4.117 3.960 -0.000 0.000 0.225 233 G C -0.163 174.611 174.900 -0.210 0.000 1.623 233 G CA 0.153 45.170 45.100 -0.139 0.000 0.903 233 G HN 0.331 nan 8.290 nan 0.000 0.574 234 V N 1.244 120.980 119.914 -0.297 0.000 2.461 234 V HA 0.596 4.715 4.120 -0.000 0.000 0.275 234 V C 0.109 175.989 176.094 -0.356 0.000 1.047 234 V CA -0.326 61.672 62.300 -0.504 0.000 0.955 234 V CB 1.050 32.405 31.823 -0.780 0.000 0.988 234 V HN 0.519 nan 8.190 nan 0.000 0.471 235 R N 4.911 125.222 120.500 -0.316 0.000 2.548 235 R HA 0.658 4.998 4.340 -0.000 0.000 0.280 235 R C -1.875 174.293 176.300 -0.220 0.000 1.061 235 R CA -0.597 55.367 56.100 -0.227 0.000 0.915 235 R CB 1.628 31.830 30.300 -0.163 0.000 1.210 235 R HN 0.695 nan 8.270 nan 0.000 0.442 236 I N 4.675 125.102 120.570 -0.237 0.000 2.439 236 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 236 I C -0.826 175.174 176.117 -0.195 0.000 1.021 236 I CA -0.905 60.253 61.300 -0.237 0.000 1.091 236 I CB 2.040 39.832 38.000 -0.347 0.000 1.242 236 I HN 0.511 nan 8.210 nan 0.000 0.439 237 K N 4.401 124.667 120.400 -0.224 0.000 2.413 237 K HA 0.619 4.939 4.320 -0.000 0.000 0.257 237 K C -0.513 175.976 176.600 -0.185 0.000 0.946 237 K CA -0.739 55.387 56.287 -0.269 0.000 0.823 237 K CB 1.992 34.083 32.500 -0.683 0.000 1.109 237 K HN 0.607 nan 8.250 nan 0.000 0.427 238 T N -0.388 114.133 114.554 -0.055 0.000 2.863 238 T HA 0.347 4.697 4.350 -0.000 0.000 0.285 238 T C -0.313 174.439 174.700 0.087 0.000 1.009 238 T CA -1.063 61.034 62.100 -0.004 0.000 0.989 238 T CB 0.861 69.729 68.868 -0.000 0.000 1.004 238 T HN 0.362 nan 8.240 nan 0.000 0.455 239 N N 2.411 121.167 118.700 0.094 0.000 2.497 239 N HA 0.214 4.954 4.740 -0.000 0.000 0.271 239 N C 0.048 175.603 175.510 0.076 0.000 1.142 239 N CA -0.383 52.746 53.050 0.132 0.000 0.965 239 N CB 1.032 39.583 38.487 0.107 0.000 1.077 239 N HN 0.759 nan 8.380 nan 0.000 0.462 240 I N 1.850 122.459 120.570 0.066 0.000 2.752 240 I HA -0.163 4.006 4.170 -0.000 0.000 0.287 240 I C 0.188 176.319 176.117 0.024 0.000 1.188 240 I CA 0.666 61.986 61.300 0.033 0.000 1.427 240 I CB 0.315 38.324 38.000 0.015 0.000 1.365 240 I HN 0.569 nan 8.210 nan 0.000 0.585 241 D N 2.964 123.374 120.400 0.017 0.000 3.076 241 D HA -0.165 4.474 4.640 -0.000 0.000 0.218 241 D C 0.108 176.416 176.300 0.014 0.000 1.156 241 D CA 1.365 55.372 54.000 0.012 0.000 0.921 241 D CB -1.410 39.395 40.800 0.008 0.000 1.113 241 D HN 0.795 nan 8.370 nan 0.000 0.418 242 T N -2.969 111.597 114.554 0.019 0.000 2.949 242 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 242 T C 0.352 175.061 174.700 0.014 0.000 1.034 242 T CA -0.158 61.952 62.100 0.017 0.000 1.018 242 T CB 2.728 71.609 68.868 0.022 0.000 1.135 242 T HN 0.069 nan 8.240 nan 0.000 0.532 243 T N -2.198 112.363 114.554 0.011 0.000 2.908 243 T HA 0.871 5.221 4.350 -0.000 0.000 0.290 243 T C 0.268 174.972 174.700 0.006 0.000 1.034 243 T CA -0.175 61.930 62.100 0.009 0.000 1.010 243 T CB 1.395 70.267 68.868 0.007 0.000 1.068 243 T HN 1.502 nan 8.240 nan 0.000 0.481 244 G N 0.545 109.348 108.800 0.006 0.000 2.392 244 G HA2 0.595 4.555 3.960 -0.000 0.000 0.260 244 G HA3 0.595 4.555 3.960 -0.000 0.000 0.260 244 G C -1.067 173.835 174.900 0.004 0.000 1.226 244 G CA -0.228 44.873 45.100 0.001 0.000 0.913 244 G HN 1.853 nan 8.290 nan 0.000 0.483 245 S N -1.904 113.795 115.700 -0.001 0.000 2.552 245 S HA 0.676 5.145 4.470 -0.000 0.000 0.272 245 S C -1.694 172.902 174.600 -0.005 0.000 1.150 245 S CA -0.544 57.659 58.200 0.005 0.000 0.849 245 S CB 1.743 64.950 63.200 0.011 0.000 1.113 245 S HN 1.505 nan 8.310 nan 0.000 0.458 246 V N 2.538 122.452 119.914 0.001 0.000 2.443 246 V HA 0.862 4.982 4.120 -0.000 0.000 0.293 246 V C -0.354 175.745 176.094 0.009 0.000 1.021 246 V CA -0.059 62.231 62.300 -0.017 0.000 0.848 246 V CB 1.107 32.899 31.823 -0.051 0.000 0.998 246 V HN 1.264 nan 8.190 nan 0.000 0.424 247 S N 2.179 117.883 115.700 0.007 0.000 2.541 247 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 247 S C -0.604 174.013 174.600 0.028 0.000 1.133 247 S CA -0.511 57.711 58.200 0.037 0.000 0.876 247 S CB 1.941 65.166 63.200 0.041 0.000 1.105 247 S HN 0.935 nan 8.310 nan 0.000 0.470 248 D N 0.268 120.703 120.400 0.059 0.000 2.760 248 D HA -0.138 4.502 4.640 -0.000 0.000 0.244 248 D C -0.902 175.423 176.300 0.043 0.000 1.123 248 D CA 0.608 54.640 54.000 0.053 0.000 0.719 248 D CB -1.350 39.463 40.800 0.022 0.000 1.045 248 D HN 0.624 nan 8.370 nan 0.000 0.426 249 V N 1.455 121.430 119.914 0.101 0.000 2.398 249 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 249 V C 0.783 177.025 176.094 0.246 0.000 1.026 249 V CA -0.199 62.180 62.300 0.132 0.000 0.868 249 V CB 2.097 33.999 31.823 0.132 0.000 0.982 249 V HN 0.322 nan 8.190 nan 0.000 0.443 250 T N 4.831 119.459 114.554 0.123 0.000 2.848 250 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 250 T C -1.266 173.476 174.700 0.070 0.000 0.995 250 T CA -0.333 61.837 62.100 0.116 0.000 0.970 250 T CB 0.963 69.849 68.868 0.031 0.000 0.976 250 T HN 0.394 nan 8.240 nan 0.000 0.441 251 Y N 2.071 122.401 120.300 0.050 0.000 2.328 251 Y HA 0.650 5.200 4.550 -0.000 0.000 0.336 251 Y C 0.285 176.149 175.900 -0.061 0.000 0.960 251 Y CA -1.039 57.076 58.100 0.026 0.000 1.134 251 Y CB 1.632 40.065 38.460 -0.046 0.000 1.166 251 Y HN 0.461 nan 8.280 nan 0.000 0.464 252 K N 2.367 122.820 120.400 0.089 0.000 2.513 252 K HA 0.371 4.691 4.320 -0.000 0.000 0.251 252 K C -1.457 175.168 176.600 0.041 0.000 0.939 252 K CA -0.556 55.752 56.287 0.035 0.000 0.793 252 K CB 1.115 33.627 32.500 0.020 0.000 1.241 252 K HN 0.600 nan 8.250 nan 0.000 0.431 253 D N 2.953 123.377 120.400 0.041 0.000 2.812 253 D HA -0.173 4.467 4.640 -0.000 0.000 0.237 253 D C -0.668 175.669 176.300 0.062 0.000 1.162 253 D CA 1.006 55.041 54.000 0.058 0.000 0.740 253 D CB -0.624 40.203 40.800 0.046 0.000 1.000 253 D HN 0.350 nan 8.370 nan 0.000 0.416 254 I N 0.461 121.065 120.570 0.058 0.000 2.404 254 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 254 I C 0.872 177.013 176.117 0.040 0.000 0.992 254 I CA -0.247 61.081 61.300 0.047 0.000 1.149 254 I CB 1.917 39.940 38.000 0.038 0.000 1.315 254 I HN -0.207 nan 8.210 nan 0.000 0.446 255 T N 6.830 121.403 114.554 0.031 0.000 2.771 255 T HA 0.526 4.875 4.350 -0.000 0.000 0.281 255 T C -0.269 174.419 174.700 -0.019 0.000 0.982 255 T CA -0.413 61.701 62.100 0.023 0.000 0.978 255 T CB 1.112 69.997 68.868 0.028 0.000 0.930 255 T HN 0.101 nan 8.240 nan 0.000 0.447 256 L N 3.936 125.144 121.223 -0.025 0.000 2.287 256 L HA 0.523 4.862 4.340 -0.000 0.000 0.287 256 L C 0.362 177.209 176.870 -0.038 0.000 1.022 256 L CA -0.148 54.660 54.840 -0.053 0.000 0.814 256 L CB 1.325 43.343 42.059 -0.068 0.000 1.217 256 L HN 0.652 nan 8.230 nan 0.000 0.420 257 T N 1.070 115.594 114.554 -0.051 0.000 2.841 257 T HA 0.357 4.706 4.350 -0.000 0.000 0.285 257 T C 0.159 174.838 174.700 -0.035 0.000 0.991 257 T CA -0.663 61.417 62.100 -0.032 0.000 0.966 257 T CB 1.299 70.154 68.868 -0.022 0.000 0.962 257 T HN 0.481 nan 8.240 nan 0.000 0.438 258 S N 2.341 118.027 115.700 -0.024 0.000 3.524 258 S HA -0.122 4.348 4.470 -0.000 0.000 0.377 258 S C 0.422 175.000 174.600 -0.036 0.000 0.949 258 S CA -0.078 58.107 58.200 -0.024 0.000 1.264 258 S CB -1.320 61.872 63.200 -0.013 0.000 0.918 258 S HN 0.569 nan 8.310 nan 0.000 0.517 259 I N 0.751 121.294 120.570 -0.044 0.000 2.529 259 I HA 0.252 4.421 4.170 -0.000 0.000 0.284 259 I C 1.473 177.551 176.117 -0.065 0.000 1.082 259 I CA 0.283 61.550 61.300 -0.054 0.000 1.406 259 I CB 0.503 38.470 38.000 -0.055 0.000 1.405 259 I HN 0.427 nan 8.210 nan 0.000 0.548 260 A N 6.384 129.158 122.820 -0.076 0.000 1.943 260 A HA 0.038 4.357 4.320 -0.000 0.000 0.213 260 A C 1.921 179.411 177.584 -0.157 0.000 1.181 260 A CA 0.825 52.805 52.037 -0.094 0.000 0.653 260 A CB 0.124 19.078 19.000 -0.078 0.000 0.833 260 A HN 0.763 nan 8.150 nan 0.000 0.451 261 K N -2.724 117.553 120.400 -0.204 0.000 2.354 261 K HA 0.278 4.597 4.320 -0.000 0.000 0.210 261 K C -0.961 175.265 176.600 -0.623 0.000 1.184 261 K CA 0.350 56.383 56.287 -0.423 0.000 0.880 261 K CB 0.507 32.766 32.500 -0.402 0.000 1.328 261 K HN 0.330 nan 8.250 nan 0.000 0.466 262 Y N -0.260 120.005 120.300 -0.057 0.000 2.331 262 Y HA 0.273 4.822 4.550 -0.001 0.000 0.326 262 Y C 0.869 176.727 175.900 -0.070 0.000 1.020 262 Y CA -1.032 57.037 58.100 -0.050 0.000 1.136 262 Y CB 1.844 40.278 38.460 -0.045 0.000 1.157 262 Y HN 0.148 nan 8.280 nan 0.000 0.444 263 G N 2.988 111.834 108.800 0.076 0.000 2.433 263 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.216 263 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.216 263 G C 0.304 175.173 174.900 -0.051 0.000 1.186 263 G CA 0.742 45.836 45.100 -0.010 0.000 0.779 263 G HN 0.515 nan 8.290 nan 0.000 0.543 264 I N -0.232 120.327 120.570 -0.019 0.000 2.466 264 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 264 I C -1.280 174.832 176.117 -0.009 0.000 1.026 264 I CA -0.730 60.524 61.300 -0.076 0.000 1.078 264 I CB 2.780 40.702 38.000 -0.129 0.000 1.249 264 I HN -0.057 nan 8.210 nan 0.000 0.429 265 V N 7.817 127.684 119.914 -0.077 0.000 2.623 265 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 265 V C -1.275 174.748 176.094 -0.117 0.000 1.054 265 V CA -0.318 61.894 62.300 -0.146 0.000 0.882 265 V CB 2.192 33.821 31.823 -0.323 0.000 1.002 265 V HN 0.398 nan 8.190 nan 0.000 0.424 266 V N 7.179 127.065 119.914 -0.045 0.000 2.407 266 V HA 0.575 4.694 4.120 -0.000 0.000 0.291 266 V C -0.423 175.668 176.094 -0.005 0.000 1.018 266 V CA -0.424 61.867 62.300 -0.016 0.000 0.842 266 V CB 1.546 33.452 31.823 0.138 0.000 0.996 266 V HN 0.955 nan 8.190 nan 0.000 0.426 267 Q N 3.501 123.288 119.800 -0.023 0.000 2.310 267 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 267 Q C -0.166 175.859 176.000 0.043 0.000 1.025 267 Q CA -0.355 55.455 55.803 0.012 0.000 0.772 267 Q CB 2.666 31.426 28.738 0.037 0.000 1.253 267 Q HN 0.662 nan 8.270 nan 0.000 0.450 268 Q N 1.028 120.854 119.800 0.043 0.000 2.280 268 Q HA 0.026 4.365 4.340 -0.000 0.000 0.201 268 Q C 0.175 176.204 176.000 0.048 0.000 0.890 268 Q CA 0.099 55.929 55.803 0.045 0.000 0.947 268 Q CB 0.442 29.203 28.738 0.037 0.000 1.081 268 Q HN 0.521 nan 8.270 nan 0.000 0.502 269 N N -1.096 117.634 118.700 0.051 0.000 2.338 269 N HA -0.039 4.701 4.740 -0.000 0.000 0.251 269 N C -0.738 174.801 175.510 0.048 0.000 1.199 269 N CA -0.469 52.602 53.050 0.036 0.000 0.879 269 N CB -0.417 38.074 38.487 0.006 0.000 1.159 269 N HN 0.097 nan 8.380 nan 0.000 0.514 270 Y N 1.065 121.351 120.300 -0.023 0.000 2.712 270 Y HA 0.294 4.843 4.550 -0.000 0.000 0.333 270 Y C 1.657 177.551 175.900 -0.010 0.000 1.225 270 Y CA 2.162 60.249 58.100 -0.020 0.000 1.499 270 Y CB 0.293 38.739 38.460 -0.024 0.000 1.288 270 Y HN 0.430 nan 8.280 nan 0.000 0.575 271 G N 3.630 112.022 108.800 -0.679 0.000 2.308 271 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 271 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 271 G C -0.267 174.500 174.900 -0.220 0.000 1.032 271 G CA 0.265 45.148 45.100 -0.361 0.000 0.623 271 G HN 0.773 nan 8.290 nan 0.000 0.506 272 D N 0.281 120.586 120.400 -0.158 0.000 2.668 272 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 272 D C 1.408 177.666 176.300 -0.070 0.000 1.268 272 D CA 0.699 54.641 54.000 -0.097 0.000 0.842 272 D CB 0.019 40.784 40.800 -0.057 0.000 1.399 272 D HN 0.312 nan 8.370 nan 0.000 0.530 273 T N -1.777 112.730 114.554 -0.079 0.000 3.163 273 T HA -0.073 4.277 4.350 -0.000 0.000 0.260 273 T C 1.641 176.325 174.700 -0.027 0.000 1.156 273 T CA 0.872 62.945 62.100 -0.045 0.000 1.072 273 T CB -0.088 68.756 68.868 -0.040 0.000 0.937 273 T HN 0.180 nan 8.240 nan 0.000 0.528 274 S N 0.149 115.832 115.700 -0.029 0.000 2.562 274 S HA 0.205 4.675 4.470 -0.000 0.000 0.221 274 S C 0.770 175.361 174.600 -0.016 0.000 0.975 274 S CA -0.567 57.622 58.200 -0.018 0.000 0.918 274 S CB -0.205 62.984 63.200 -0.018 0.000 0.772 274 S HN 0.391 nan 8.310 nan 0.000 0.531 275 S N 1.984 117.673 115.700 -0.019 0.000 2.681 275 S HA 0.582 5.052 4.470 -0.000 0.000 0.299 275 S C 0.031 174.624 174.600 -0.011 0.000 1.113 275 S CA -0.487 57.704 58.200 -0.014 0.000 1.013 275 S CB 1.513 64.704 63.200 -0.015 0.000 1.076 275 S HN 0.629 nan 8.310 nan 0.000 0.534 276 T N 0.664 115.212 114.554 -0.010 0.000 2.919 276 T HA 0.378 4.728 4.350 -0.000 0.000 0.302 276 T C -2.822 171.875 174.700 -0.006 0.000 1.031 276 T CA -1.573 60.522 62.100 -0.009 0.000 1.127 276 T CB -0.097 68.765 68.868 -0.010 0.000 0.952 276 T HN 0.163 nan 8.240 nan 0.000 0.540 277 P HA 0.158 nan 4.420 nan 0.000 0.265 277 P C 0.370 177.670 177.300 0.000 0.000 1.187 277 P CA -0.112 62.989 63.100 0.001 0.000 0.766 277 P CB 0.258 31.958 31.700 0.001 0.000 0.820 278 T N -2.028 112.530 114.554 0.006 0.000 2.910 278 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 278 T C 0.874 175.578 174.700 0.006 0.000 0.989 278 T CA -0.264 61.839 62.100 0.004 0.000 0.968 278 T CB 0.741 69.613 68.868 0.007 0.000 1.135 278 T HN 0.430 nan 8.240 nan 0.000 0.562 279 T N -4.009 110.548 114.554 0.004 0.000 3.084 279 T HA 0.342 4.692 4.350 -0.000 0.000 0.270 279 T C 1.850 176.555 174.700 0.008 0.000 1.008 279 T CA 0.170 62.273 62.100 0.004 0.000 0.900 279 T CB -0.278 68.588 68.868 -0.004 0.000 1.084 279 T HN 0.770 nan 8.240 nan 0.000 0.538 280 G N 1.290 110.096 108.800 0.010 0.000 2.534 280 G HA2 0.211 4.170 3.960 -0.000 0.000 0.217 280 G HA3 0.211 4.170 3.960 -0.000 0.000 0.217 280 G C 0.442 175.350 174.900 0.014 0.000 1.128 280 G CA 0.328 45.434 45.100 0.011 0.000 0.784 280 G HN 0.531 nan 8.290 nan 0.000 0.542 281 V N 2.859 122.784 119.914 0.018 0.000 2.260 281 V HA 0.260 4.379 4.120 -0.000 0.000 0.263 281 V C -2.240 173.873 176.094 0.031 0.000 1.036 281 V CA -1.942 60.369 62.300 0.019 0.000 0.874 281 V CB 1.142 32.973 31.823 0.014 0.000 1.116 281 V HN 0.035 nan 8.190 nan 0.000 0.454 282 P HA 0.246 nan 4.420 nan 0.000 0.268 282 P C -0.448 176.902 177.300 0.085 0.000 1.204 282 P CA 0.248 63.383 63.100 0.059 0.000 0.768 282 P CB 1.238 32.968 31.700 0.050 0.000 0.842 283 I N 3.123 123.784 120.570 0.153 0.000 2.359 283 I HA 0.266 4.435 4.170 -0.000 0.000 0.284 283 I C 0.694 177.038 176.117 0.379 0.000 1.018 283 I CA -0.150 61.273 61.300 0.205 0.000 1.173 283 I CB 1.312 39.443 38.000 0.218 0.000 1.326 283 I HN 0.331 nan 8.210 nan 0.000 0.462 284 T N 0.172 114.884 114.554 0.264 0.000 2.916 284 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 284 T C -0.224 174.629 174.700 0.255 0.000 1.055 284 T CA -0.741 61.544 62.100 0.309 0.000 1.009 284 T CB 1.928 70.905 68.868 0.182 0.000 1.118 284 T HN 0.566 nan 8.240 nan 0.000 0.497 285 D N 0.256 120.828 120.400 0.286 0.000 2.697 285 D HA -0.175 4.465 4.640 -0.000 0.000 0.238 285 D C -0.844 175.581 176.300 0.209 0.000 1.152 285 D CA 0.644 54.770 54.000 0.211 0.000 0.666 285 D CB -1.082 39.798 40.800 0.134 0.000 1.037 285 D HN 0.666 nan 8.370 nan 0.000 0.423 286 F N 0.573 120.504 119.950 -0.033 0.000 2.391 286 F HA 0.405 4.931 4.527 -0.001 0.000 0.359 286 F C -0.206 175.572 175.800 -0.037 0.000 1.122 286 F CA -0.761 57.112 58.000 -0.210 0.000 1.120 286 F CB 0.837 39.374 39.000 -0.771 0.000 1.142 286 F HN -0.228 nan 8.300 nan 0.000 0.483 287 V N 7.668 127.501 119.914 -0.135 0.000 2.448 287 V HA 0.379 4.498 4.120 -0.000 0.000 0.295 287 V C -0.284 175.604 176.094 -0.344 0.000 1.025 287 V CA -0.796 61.393 62.300 -0.184 0.000 0.859 287 V CB 1.730 33.546 31.823 -0.012 0.000 0.988 287 V HN 0.651 nan 8.190 nan 0.000 0.431 288 L N 4.275 125.213 121.223 -0.476 0.000 2.313 288 L HA 0.672 5.011 4.340 -0.000 0.000 0.283 288 L C -0.857 175.853 176.870 -0.268 0.000 1.013 288 L CA -0.288 54.249 54.840 -0.506 0.000 0.816 288 L CB 1.823 43.265 42.059 -1.029 0.000 1.236 288 L HN 0.575 nan 8.230 nan 0.000 0.419 289 D N 4.088 124.391 120.400 -0.162 0.000 2.476 289 D HA 0.146 4.786 4.640 -0.000 0.000 0.251 289 D C -0.384 175.878 176.300 -0.063 0.000 1.291 289 D CA -0.380 53.569 54.000 -0.084 0.000 0.939 289 D CB 0.991 41.775 40.800 -0.027 0.000 1.221 289 D HN 0.511 nan 8.370 nan 0.000 0.567 290 N N 2.681 121.336 118.700 -0.076 0.000 2.726 290 N HA -0.158 4.582 4.740 -0.000 0.000 0.253 290 N C -1.755 173.717 175.510 -0.064 0.000 1.059 290 N CA 0.517 53.574 53.050 0.012 0.000 0.701 290 N CB -0.907 37.648 38.487 0.115 0.000 0.899 290 N HN 0.161 nan 8.380 nan 0.000 0.548 291 V N 3.252 122.946 119.914 -0.367 0.000 2.357 291 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 291 V C 0.016 175.767 176.094 -0.572 0.000 1.018 291 V CA -0.595 61.503 62.300 -0.337 0.000 0.841 291 V CB 1.484 33.096 31.823 -0.353 0.000 0.991 291 V HN 0.334 nan 8.190 nan 0.000 0.437 292 H N 2.954 121.971 119.070 -0.088 0.000 2.771 292 H HA 0.815 5.370 4.556 -0.001 0.000 0.361 292 H C 0.193 175.484 175.328 -0.062 0.000 1.108 292 H CA -0.064 55.944 56.048 -0.066 0.000 1.201 292 H CB 2.677 32.414 29.762 -0.041 0.000 1.681 292 H HN 0.892 nan 8.280 nan 0.000 0.534 293 G N 0.577 109.406 108.800 0.048 0.000 2.321 293 G HA2 0.299 4.258 3.960 -0.000 0.000 0.296 293 G HA3 0.299 4.258 3.960 -0.000 0.000 0.296 293 G C -1.475 173.426 174.900 0.003 0.000 1.287 293 G CA -0.540 44.573 45.100 0.021 0.000 0.846 293 G HN 0.602 nan 8.290 nan 0.000 0.508 294 S N -1.107 114.589 115.700 -0.007 0.000 2.500 294 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 294 S C -0.682 173.906 174.600 -0.021 0.000 1.092 294 S CA -0.757 57.438 58.200 -0.008 0.000 1.030 294 S CB 1.950 65.148 63.200 -0.003 0.000 1.031 294 S HN 1.067 nan 8.310 nan 0.000 0.483 295 V N 3.056 122.958 119.914 -0.021 0.000 2.483 295 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 295 V C 0.584 176.660 176.094 -0.031 0.000 1.035 295 V CA -0.852 61.429 62.300 -0.032 0.000 0.896 295 V CB 1.668 33.473 31.823 -0.030 0.000 0.986 295 V HN 0.974 nan 8.190 nan 0.000 0.447 296 V N 2.624 122.514 119.914 -0.039 0.000 3.096 296 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 296 V C 1.530 177.602 176.094 -0.036 0.000 1.088 296 V CA 0.717 62.996 62.300 -0.034 0.000 1.129 296 V CB 0.964 32.765 31.823 -0.038 0.000 1.014 296 V HN 1.078 nan 8.190 nan 0.000 0.486 297 S N 1.462 117.145 115.700 -0.028 0.000 2.419 297 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 297 S C 1.615 176.195 174.600 -0.034 0.000 1.019 297 S CA 1.351 59.537 58.200 -0.024 0.000 0.982 297 S CB -0.981 62.209 63.200 -0.017 0.000 0.789 297 S HN 1.488 nan 8.310 nan 0.000 0.490 298 S N 0.707 116.380 115.700 -0.044 0.000 2.558 298 S HA 0.411 4.881 4.470 -0.000 0.000 0.217 298 S C 1.031 175.579 174.600 -0.087 0.000 0.975 298 S CA -0.129 58.038 58.200 -0.056 0.000 0.912 298 S CB -0.352 62.816 63.200 -0.054 0.000 0.776 298 S HN 0.677 nan 8.310 nan 0.000 0.526 299 G N 0.573 109.314 108.800 -0.099 0.000 2.537 299 G HA2 0.542 4.501 3.960 -0.000 0.000 0.297 299 G HA3 0.542 4.501 3.960 -0.000 0.000 0.297 299 G C -0.939 173.886 174.900 -0.126 0.000 1.310 299 G CA -0.563 44.441 45.100 -0.160 0.000 1.027 299 G HN 0.236 nan 8.290 nan 0.000 0.505 300 T N -0.124 114.333 114.554 -0.162 0.000 2.829 300 T HA 0.235 4.585 4.350 -0.000 0.000 0.280 300 T C 1.139 175.872 174.700 0.056 0.000 0.999 300 T CA -0.393 61.696 62.100 -0.019 0.000 0.983 300 T CB 1.750 70.662 68.868 0.073 0.000 0.968 300 T HN 0.551 nan 8.240 nan 0.000 0.446 301 N N 1.850 120.590 118.700 0.066 0.000 2.039 301 N HA 0.039 4.779 4.740 -0.000 0.000 0.193 301 N C 0.043 175.619 175.510 0.109 0.000 1.044 301 N CA 0.981 54.070 53.050 0.065 0.000 0.847 301 N CB 0.112 38.632 38.487 0.055 0.000 1.030 301 N HN 0.521 nan 8.380 nan 0.000 0.422 302 I N 0.513 121.171 120.570 0.146 0.000 2.534 302 I HA 0.283 4.452 4.170 -0.000 0.000 0.288 302 I C -1.632 174.582 176.117 0.162 0.000 1.077 302 I CA -0.787 60.612 61.300 0.165 0.000 1.051 302 I CB 2.605 40.725 38.000 0.201 0.000 1.234 302 I HN -0.020 nan 8.210 nan 0.000 0.425 303 L N 8.058 129.338 121.223 0.096 0.000 2.343 303 L HA 0.624 4.963 4.340 -0.000 0.000 0.278 303 L C -1.241 175.638 176.870 0.014 0.000 0.996 303 L CA -0.086 54.753 54.840 -0.001 0.000 0.831 303 L CB 1.353 43.267 42.059 -0.242 0.000 1.232 303 L HN 0.430 nan 8.230 nan 0.000 0.413 304 I N 4.211 124.820 120.570 0.065 0.000 2.390 304 I HA 0.337 4.507 4.170 -0.000 0.000 0.283 304 I C -0.209 175.927 176.117 0.033 0.000 1.016 304 I CA -0.045 61.316 61.300 0.101 0.000 1.151 304 I CB 1.485 39.575 38.000 0.149 0.000 1.293 304 I HN 0.562 nan 8.210 nan 0.000 0.458 305 S N 5.007 120.719 115.700 0.022 0.000 2.457 305 S HA 0.325 4.795 4.470 -0.000 0.000 0.216 305 S C -0.350 174.258 174.600 0.014 0.000 1.392 305 S CA -0.526 57.675 58.200 0.002 0.000 1.102 305 S CB 0.177 63.370 63.200 -0.013 0.000 1.114 305 S HN 0.550 nan 8.310 nan 0.000 0.484 306 c N 2.027 120.625 118.600 -0.003 0.000 2.364 306 c HA 0.781 5.351 4.570 -0.000 0.000 0.356 306 c C 1.546 175.618 174.090 -0.029 0.000 1.201 306 c CA -0.689 55.633 56.329 -0.012 0.000 2.227 306 c CB 0.515 42.982 42.510 -0.072 0.000 2.387 306 c HN 0.838 nan 8.230 nan 0.000 0.546 307 G N 1.161 109.950 108.800 -0.019 0.000 2.636 307 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 307 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 307 G C 0.058 174.932 174.900 -0.043 0.000 1.216 307 G CA -0.049 45.038 45.100 -0.023 0.000 0.854 307 G HN 0.847 nan 8.290 nan 0.000 0.572 308 S N -0.069 115.608 115.700 -0.039 0.000 2.466 308 S HA 0.414 4.883 4.470 -0.000 0.000 0.286 308 S C 1.585 176.155 174.600 -0.049 0.000 1.221 308 S CA 0.835 59.005 58.200 -0.049 0.000 1.091 308 S CB -0.442 62.735 63.200 -0.038 0.000 0.956 308 S HN 2.176 nan 8.310 nan 0.000 0.501 309 G N 3.452 112.211 108.800 -0.068 0.000 2.205 309 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 309 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 309 G C 0.750 175.619 174.900 -0.052 0.000 0.980 309 G CA 0.601 45.663 45.100 -0.063 0.000 0.632 309 G HN 1.541 nan 8.290 nan 0.000 0.533 310 S N -1.497 114.177 115.700 -0.043 0.000 2.634 310 S HA 0.490 4.960 4.470 -0.000 0.000 0.221 310 S C 0.515 175.123 174.600 0.013 0.000 0.952 310 S CA 0.323 58.519 58.200 -0.008 0.000 0.930 310 S CB 0.116 63.319 63.200 0.005 0.000 0.780 310 S HN 0.833 nan 8.310 nan 0.000 0.498 311 c N 2.703 121.265 118.600 -0.064 0.000 2.381 311 c HA 0.881 5.451 4.570 -0.000 0.000 0.328 311 c C 0.055 173.959 174.090 -0.310 0.000 1.190 311 c CA -0.745 55.515 56.329 -0.116 0.000 1.369 311 c CB 0.367 42.669 42.510 -0.347 0.000 2.029 311 c HN 0.643 nan 8.230 nan 0.000 0.448 312 S N 0.938 116.558 115.700 -0.133 0.000 2.570 312 S HA 0.722 5.191 4.470 -0.000 0.000 0.270 312 S C -1.297 173.369 174.600 0.111 0.000 1.149 312 S CA -0.531 57.582 58.200 -0.145 0.000 0.837 312 S CB 1.294 64.459 63.200 -0.058 0.000 1.124 312 S HN 0.715 nan 8.310 nan 0.000 0.465 313 D N 0.093 120.533 120.400 0.068 0.000 2.718 313 D HA -0.096 4.544 4.640 -0.000 0.000 0.242 313 D C -1.527 175.029 176.300 0.427 0.000 1.123 313 D CA 1.149 55.262 54.000 0.188 0.000 0.690 313 D CB -1.083 39.818 40.800 0.168 0.000 1.059 313 D HN 0.511 nan 8.370 nan 0.000 0.429 314 W N 0.239 121.544 121.300 0.008 0.000 2.438 314 W HA 0.511 5.170 4.660 -0.001 0.000 0.324 314 W C 0.671 177.176 176.519 -0.024 0.000 1.119 314 W CA -0.470 56.882 57.345 0.011 0.000 1.221 314 W CB 0.964 30.365 29.460 -0.099 0.000 1.253 314 W HN -0.262 nan 8.180 nan 0.000 0.555 315 T N 2.559 117.267 114.554 0.258 0.000 2.840 315 T HA 0.289 4.638 4.350 -0.000 0.000 0.287 315 T C -1.549 173.351 174.700 0.334 0.000 0.991 315 T CA -0.383 61.839 62.100 0.203 0.000 0.964 315 T CB 0.736 69.677 68.868 0.123 0.000 0.954 315 T HN 0.135 nan 8.240 nan 0.000 0.438 316 W N 2.751 124.012 121.300 -0.065 0.000 2.391 316 W HA 0.458 5.118 4.660 -0.001 0.000 0.312 316 W C -0.192 176.284 176.519 -0.071 0.000 1.003 316 W CA -0.869 56.410 57.345 -0.110 0.000 1.375 316 W CB 0.923 30.333 29.460 -0.084 0.000 1.253 316 W HN 0.409 nan 8.180 nan 0.000 0.416 317 T N 3.571 118.169 114.554 0.072 0.000 2.770 317 T HA 0.188 4.538 4.350 -0.000 0.000 0.283 317 T C -0.437 174.257 174.700 -0.010 0.000 0.988 317 T CA -0.426 61.696 62.100 0.038 0.000 0.957 317 T CB 0.899 69.784 68.868 0.028 0.000 0.930 317 T HN 0.268 nan 8.240 nan 0.000 0.443 318 D N 1.530 121.936 120.400 0.010 0.000 2.746 318 D HA -0.124 4.516 4.640 -0.000 0.000 0.241 318 D C -0.497 175.695 176.300 -0.179 0.000 1.140 318 D CA 0.563 54.568 54.000 0.008 0.000 0.707 318 D CB -1.140 39.708 40.800 0.080 0.000 1.034 318 D HN 0.280 nan 8.370 nan 0.000 0.423 319 V N 0.546 120.351 119.914 -0.182 0.000 2.459 319 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 319 V C 0.353 176.306 176.094 -0.234 0.000 1.029 319 V CA -0.347 61.748 62.300 -0.342 0.000 0.874 319 V CB 2.165 33.811 31.823 -0.296 0.000 0.985 319 V HN 0.312 nan 8.190 nan 0.000 0.438 320 S N 4.444 119.954 115.700 -0.318 0.000 2.706 320 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 320 S C -1.389 173.177 174.600 -0.056 0.000 1.163 320 S CA -0.441 57.717 58.200 -0.070 0.000 1.042 320 S CB 1.376 64.638 63.200 0.104 0.000 1.079 320 S HN 0.450 nan 8.310 nan 0.000 0.474 321 V N 4.933 124.822 119.914 -0.041 0.000 2.407 321 V HA 0.809 4.928 4.120 -0.000 0.000 0.291 321 V C 0.036 176.132 176.094 0.003 0.000 1.018 321 V CA -0.346 61.936 62.300 -0.030 0.000 0.842 321 V CB 1.182 32.972 31.823 -0.054 0.000 0.996 321 V HN 1.008 nan 8.190 nan 0.000 0.426 322 S N 2.518 118.223 115.700 0.008 0.000 2.697 322 S HA 0.961 5.431 4.470 -0.000 0.000 0.289 322 S C 0.461 175.065 174.600 0.006 0.000 1.149 322 S CA 0.100 58.308 58.200 0.013 0.000 0.850 322 S CB 2.188 65.400 63.200 0.020 0.000 1.151 322 S HN 1.838 nan 8.310 nan 0.000 0.491 323 G N -0.425 108.378 108.800 0.005 0.000 2.391 323 G HA2 0.079 4.038 3.960 -0.000 0.000 0.204 323 G HA3 0.079 4.038 3.960 -0.000 0.000 0.204 323 G C 0.519 175.415 174.900 -0.007 0.000 1.012 323 G CA 0.110 45.209 45.100 -0.001 0.000 0.651 323 G HN 1.460 nan 8.290 nan 0.000 0.494 324 G N 0.217 109.012 108.800 -0.008 0.000 2.535 324 G HA2 0.567 4.527 3.960 -0.000 0.000 0.303 324 G HA3 0.567 4.527 3.960 -0.000 0.000 0.303 324 G C -0.038 174.861 174.900 -0.000 0.000 1.237 324 G CA -0.412 44.681 45.100 -0.012 0.000 0.986 324 G HN 0.443 nan 8.290 nan 0.000 0.494 325 K N 0.036 120.434 120.400 -0.003 0.000 2.295 325 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 325 K C -0.130 176.487 176.600 0.028 0.000 1.011 325 K CA 0.111 56.403 56.287 0.009 0.000 0.953 325 K CB 0.698 33.201 32.500 0.004 0.000 0.956 325 K HN 0.282 nan 8.250 nan 0.000 0.477 326 T N 1.388 115.960 114.554 0.031 0.000 2.817 326 T HA 0.056 4.406 4.350 -0.000 0.000 0.293 326 T C 0.191 174.919 174.700 0.048 0.000 0.964 326 T CA -0.280 61.846 62.100 0.043 0.000 1.085 326 T CB 1.175 70.065 68.868 0.036 0.000 0.921 326 T HN 0.507 nan 8.240 nan 0.000 0.502 327 S N 1.501 117.240 115.700 0.065 0.000 2.584 327 S HA 0.292 4.761 4.470 -0.000 0.000 0.273 327 S C 1.113 175.739 174.600 0.044 0.000 1.311 327 S CA -0.620 57.620 58.200 0.066 0.000 1.034 327 S CB 0.471 63.727 63.200 0.094 0.000 0.939 327 S HN 0.756 nan 8.310 nan 0.000 0.513 328 S N 2.479 118.200 115.700 0.036 0.000 2.593 328 S HA 0.378 4.848 4.470 -0.000 0.000 0.236 328 S C 0.298 174.908 174.600 0.018 0.000 0.991 328 S CA -0.499 57.714 58.200 0.022 0.000 0.963 328 S CB 0.020 63.229 63.200 0.016 0.000 0.865 328 S HN 0.621 nan 8.310 nan 0.000 0.488 329 K N 0.986 121.401 120.400 0.026 0.000 2.455 329 K HA 0.410 4.730 4.320 -0.000 0.000 0.206 329 K C -0.491 176.115 176.600 0.010 0.000 1.027 329 K CA -0.200 56.097 56.287 0.018 0.000 1.113 329 K CB 0.060 32.576 32.500 0.027 0.000 0.850 329 K HN 0.365 nan 8.250 nan 0.000 0.503 330 c N 1.914 120.519 118.600 0.009 0.000 2.601 330 c HA 0.379 4.948 4.570 -0.000 0.000 0.409 330 c C 0.766 174.843 174.090 -0.021 0.000 1.293 330 c CA -0.530 55.799 56.329 -0.001 0.000 2.101 330 c CB -0.126 42.388 42.510 0.006 0.000 2.639 330 c HN 0.543 nan 8.230 nan 0.000 0.592 331 T N 0.462 114.997 114.554 -0.031 0.000 2.861 331 T HA 0.425 4.774 4.350 -0.000 0.000 0.287 331 T C -0.193 174.462 174.700 -0.076 0.000 1.003 331 T CA -0.593 61.479 62.100 -0.046 0.000 0.977 331 T CB 0.874 69.721 68.868 -0.035 0.000 0.996 331 T HN 0.725 nan 8.240 nan 0.000 0.448 332 N N 0.474 119.117 118.700 -0.094 0.000 2.725 332 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 332 N C -0.204 175.179 175.510 -0.211 0.000 1.031 332 N CA 0.421 53.391 53.050 -0.133 0.000 0.720 332 N CB -1.385 37.033 38.487 -0.115 0.000 0.930 332 N HN 0.683 nan 8.380 nan 0.000 0.543 333 V N 1.212 120.999 119.914 -0.212 0.000 2.521 333 V HA 0.144 4.263 4.120 -0.000 0.000 0.286 333 V C -1.219 174.640 176.094 -0.392 0.000 1.034 333 V CA -0.753 61.361 62.300 -0.310 0.000 1.045 333 V CB 0.520 32.208 31.823 -0.225 0.000 0.974 333 V HN 0.148 nan 8.190 nan 0.000 0.480 334 P HA 0.148 nan 4.420 nan 0.000 0.274 334 P C 1.040 178.101 177.300 -0.398 0.000 1.237 334 P CA -0.225 62.537 63.100 -0.563 0.000 0.793 334 P CB 0.624 31.775 31.700 -0.915 0.000 0.977 335 S N 1.195 116.727 115.700 -0.280 0.000 2.392 335 S HA -0.155 4.314 4.470 -0.000 0.000 0.232 335 S C 1.887 176.377 174.600 -0.184 0.000 1.041 335 S CA 1.988 60.075 58.200 -0.189 0.000 1.026 335 S CB -1.203 61.918 63.200 -0.132 0.000 0.845 335 S HN 0.711 nan 8.310 nan 0.000 0.465 336 G N -0.327 108.351 108.800 -0.202 0.000 2.920 336 G HA2 0.543 4.503 3.960 -0.000 0.000 0.208 336 G HA3 0.543 4.503 3.960 -0.000 0.000 0.208 336 G C 0.127 174.850 174.900 -0.295 0.000 1.159 336 G CA 0.484 45.487 45.100 -0.161 0.000 0.784 336 G HN 0.744 nan 8.290 nan 0.000 0.535 337 A N -0.818 121.719 122.820 -0.472 0.000 2.437 337 A HA 0.901 5.221 4.320 -0.000 0.000 0.288 337 A C -0.449 176.884 177.584 -0.419 0.000 1.201 337 A CA -0.297 51.251 52.037 -0.815 0.000 0.795 337 A CB 1.766 19.866 19.000 -1.500 0.000 1.359 337 A HN 0.755 nan 8.150 nan 0.000 0.435 338 S N -1.864 113.648 115.700 -0.313 0.000 2.552 338 S HA 0.533 5.003 4.470 -0.000 0.000 0.272 338 S C -0.716 173.924 174.600 0.067 0.000 1.150 338 S CA -0.468 57.689 58.200 -0.072 0.000 0.849 338 S CB 0.544 63.746 63.200 0.003 0.000 1.113 338 S HN 1.159 nan 8.310 nan 0.000 0.458 339 c N 0.000 118.635 118.600 0.058 0.000 2.653 339 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 339 c CA 0.000 56.393 56.329 0.106 0.000 1.963 339 c CB 0.000 42.553 42.510 0.072 0.000 2.134 339 c HN 0.000 nan 8.230 nan 0.000 0.568