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 2y1h_1_A DATA FIRST_RESID 4 DATA SEQUENCE MGVGLVDCHC HLSAPDFDRD LDDVLEKAKK ANVVALVAVA EHSGEFEKIM DATA SEQUENCE QLSERYNGFV LPCLGVHPVQ XXXXXXXRSV TLKDLDVALP IIENYKDRLL DATA SEQUENCE AIGEVGLDFS PRFAGTGEQK EEQRQVLIRQ IQLAKRLNLP VNVHSRSAGR DATA SEQUENCE PTINLLQEQG AEKVLLHAFD GRPSVAMEGV RAGYFFSIPP SIIRSGQKQK DATA SEQUENCE LVKQLPLTSI CLETDSPALG PEKQVRNEPW NISISAEYIA QVKGISVEEV DATA SEQUENCE IEVTTQNALK LFPKLRHLL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.310 176.300 0.016 0.000 1.140 4 M CA 0.000 55.308 55.300 0.013 0.000 0.988 4 M CB 0.000 32.606 32.600 0.011 0.000 1.302 5 G N 1.090 109.900 108.800 0.016 0.000 2.390 5 G HA2 0.743 4.703 3.960 -0.001 0.000 0.270 5 G HA3 0.743 4.703 3.960 -0.001 0.000 0.270 5 G C -0.274 174.641 174.900 0.024 0.000 1.211 5 G CA 0.430 45.542 45.100 0.020 0.000 0.842 5 G HN 2.031 nan 8.290 nan 0.000 0.519 6 V N 1.285 121.216 119.914 0.028 0.000 2.769 6 V HA 0.927 5.046 4.120 -0.001 0.000 0.312 6 V C 0.857 176.975 176.094 0.040 0.000 1.058 6 V CA -0.570 61.750 62.300 0.033 0.000 0.952 6 V CB 1.833 33.676 31.823 0.033 0.000 1.019 6 V HN 1.038 nan 8.190 nan 0.000 0.445 7 G N 1.816 110.643 108.800 0.045 0.000 2.504 7 G HA2 0.607 4.567 3.960 -0.001 0.000 0.288 7 G HA3 0.607 4.567 3.960 -0.001 0.000 0.288 7 G C -0.824 174.111 174.900 0.059 0.000 1.182 7 G CA -0.454 44.680 45.100 0.056 0.000 0.894 7 G HN 0.736 nan 8.290 nan 0.000 0.521 8 L N 0.183 121.448 121.223 0.069 0.000 2.322 8 L HA 0.477 4.816 4.340 -0.001 0.000 0.279 8 L C -0.053 176.849 176.870 0.054 0.000 1.036 8 L CA -0.603 54.277 54.840 0.066 0.000 0.807 8 L CB 2.171 44.277 42.059 0.078 0.000 1.226 8 L HN 0.187 nan 8.230 nan 0.000 0.433 9 V N 1.396 121.335 119.914 0.042 0.000 2.417 9 V HA 0.281 4.400 4.120 -0.001 0.000 0.291 9 V C -0.568 175.535 176.094 0.014 0.000 1.024 9 V CA -0.650 61.660 62.300 0.016 0.000 0.861 9 V CB 1.676 33.517 31.823 0.031 0.000 0.985 9 V HN 0.611 nan 8.190 nan 0.000 0.436 10 D N 3.233 123.611 120.400 -0.038 0.000 2.479 10 D HA 0.190 4.829 4.640 -0.001 0.000 0.218 10 D C 0.821 177.098 176.300 -0.038 0.000 1.131 10 D CA -0.241 53.737 54.000 -0.036 0.000 0.916 10 D CB 1.058 41.802 40.800 -0.094 0.000 1.022 10 D HN 0.610 nan 8.370 nan 0.000 0.515 11 C N 2.418 121.757 119.300 0.065 0.000 2.491 11 C HA 0.010 4.469 4.460 -0.001 0.000 0.277 11 C C 0.973 176.047 174.990 0.140 0.000 1.455 11 C CA 0.202 59.314 59.018 0.157 0.000 1.758 11 C CB -1.849 26.062 27.740 0.286 0.000 1.745 11 C HN 0.635 nan 8.230 nan 0.000 0.558 12 H N -0.863 118.178 119.070 -0.049 0.000 3.240 12 H HA 0.477 5.032 4.556 -0.002 0.000 0.329 12 H C -0.769 174.456 175.328 -0.172 0.000 1.024 12 H CA -0.432 55.539 56.048 -0.129 0.000 1.487 12 H CB 0.486 30.203 29.762 -0.076 0.000 1.909 12 H HN 0.402 nan 8.280 nan 0.000 0.465 13 C N 3.144 122.194 119.300 -0.417 0.000 3.285 13 C HA 0.475 4.935 4.460 -0.001 0.000 0.325 13 C C -1.075 173.597 174.990 -0.530 0.000 1.304 13 C CA -0.889 57.951 59.018 -0.296 0.000 1.319 13 C CB 1.811 29.431 27.740 -0.201 0.000 1.640 13 C HN 0.929 nan 8.230 nan 0.000 0.477 14 H N 2.104 121.090 119.070 -0.140 0.000 2.539 14 H HA 0.316 4.871 4.556 -0.002 0.000 0.247 14 H C 0.618 175.901 175.328 -0.076 0.000 1.363 14 H CA -0.127 55.862 56.048 -0.098 0.000 1.371 14 H CB 0.907 30.663 29.762 -0.009 0.000 1.438 14 H HN 0.617 nan 8.280 nan 0.000 0.523 15 L N 0.882 122.003 121.223 -0.170 0.000 2.217 15 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 15 L C 2.253 179.086 176.870 -0.063 0.000 1.107 15 L CA 1.025 55.682 54.840 -0.305 0.000 0.783 15 L CB -0.162 41.668 42.059 -0.380 0.000 0.919 15 L HN 0.377 nan 8.230 nan 0.000 0.442 16 S N -0.093 115.601 115.700 -0.009 0.000 2.607 16 S HA 0.169 4.638 4.470 -0.001 0.000 0.224 16 S C 1.096 175.757 174.600 0.101 0.000 0.969 16 S CA 0.017 58.238 58.200 0.034 0.000 0.927 16 S CB -0.453 62.742 63.200 -0.008 0.000 0.772 16 S HN 0.247 nan 8.310 nan 0.000 0.533 17 A N 2.850 125.777 122.820 0.177 0.000 2.483 17 A HA 0.434 4.753 4.320 -0.001 0.000 0.238 17 A C -1.000 176.658 177.584 0.124 0.000 1.070 17 A CA -1.273 50.858 52.037 0.157 0.000 0.770 17 A CB -0.066 19.045 19.000 0.185 0.000 1.008 17 A HN 0.246 nan 8.150 nan 0.000 0.497 18 P HA -0.102 nan 4.420 nan 0.000 0.225 18 P C 0.143 177.431 177.300 -0.020 0.000 1.148 18 P CA 1.398 64.514 63.100 0.026 0.000 0.779 18 P CB 0.039 31.742 31.700 0.006 0.000 0.780 19 D N -1.659 118.684 120.400 -0.095 0.000 2.264 19 D HA -0.102 4.538 4.640 -0.001 0.000 0.208 19 D C 0.852 176.921 176.300 -0.385 0.000 0.966 19 D CA 1.026 54.862 54.000 -0.273 0.000 0.864 19 D CB -0.609 39.933 40.800 -0.430 0.000 0.933 19 D HN 0.242 nan 8.370 nan 0.000 0.499 20 F N 0.257 120.201 119.950 -0.011 0.000 2.678 20 F HA 0.170 4.694 4.527 -0.005 0.000 0.305 20 F C 1.381 177.185 175.800 0.006 0.000 1.090 20 F CA -0.270 57.724 58.000 -0.010 0.000 1.272 20 F CB 0.331 39.314 39.000 -0.029 0.000 1.060 20 F HN -0.243 nan 8.300 nan 0.000 0.576 21 D N 0.976 121.458 120.400 0.137 0.000 2.133 21 D HA -0.196 4.443 4.640 -0.001 0.000 0.195 21 D C 2.313 178.665 176.300 0.088 0.000 0.997 21 D CA 1.369 55.429 54.000 0.099 0.000 0.840 21 D CB -0.201 40.635 40.800 0.060 0.000 0.947 21 D HN 0.375 nan 8.370 nan 0.000 0.452 22 R N 0.724 121.267 120.500 0.071 0.000 2.062 22 R HA -0.073 4.267 4.340 -0.001 0.000 0.229 22 R C 0.596 176.948 176.300 0.088 0.000 1.128 22 R CA 1.713 57.851 56.100 0.064 0.000 0.960 22 R CB -0.306 30.017 30.300 0.040 0.000 0.855 22 R HN 0.166 nan 8.270 nan 0.000 0.432 23 D N -0.258 120.216 120.400 0.123 0.000 2.620 23 D HA 0.003 4.643 4.640 -0.001 0.000 0.260 23 D C 1.266 177.675 176.300 0.181 0.000 1.367 23 D CA -0.485 53.602 54.000 0.144 0.000 0.805 23 D CB 0.120 41.009 40.800 0.147 0.000 1.096 23 D HN 0.133 nan 8.370 nan 0.000 0.488 24 L N 1.370 122.701 121.223 0.181 0.000 2.051 24 L HA -0.173 4.167 4.340 -0.001 0.000 0.214 24 L C 1.607 178.509 176.870 0.054 0.000 1.076 24 L CA 2.105 57.013 54.840 0.114 0.000 0.758 24 L CB -0.720 41.377 42.059 0.064 0.000 0.890 24 L HN 0.075 nan 8.230 nan 0.000 0.433 25 D N -1.462 119.009 120.400 0.119 0.000 2.144 25 D HA -0.229 4.411 4.640 -0.001 0.000 0.200 25 D C 1.874 178.251 176.300 0.129 0.000 0.978 25 D CA 1.267 55.364 54.000 0.162 0.000 0.833 25 D CB -0.052 40.878 40.800 0.218 0.000 0.961 25 D HN 0.513 nan 8.370 nan 0.000 0.470 26 D N -0.983 119.495 120.400 0.131 0.000 2.117 26 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 26 D C 2.072 178.482 176.300 0.184 0.000 0.982 26 D CA 0.887 54.966 54.000 0.132 0.000 0.828 26 D CB -0.015 40.860 40.800 0.125 0.000 0.967 26 D HN 0.108 nan 8.370 nan 0.000 0.464 27 V N 0.474 120.530 119.914 0.236 0.000 2.287 27 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 27 V C 2.654 178.901 176.094 0.254 0.000 1.053 27 V CA 1.345 63.855 62.300 0.351 0.000 1.027 27 V CB -0.490 31.472 31.823 0.232 0.000 0.646 27 V HN 0.320 nan 8.190 nan 0.000 0.447 28 L N -0.400 120.869 121.223 0.076 0.000 2.056 28 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 28 L C 2.789 179.727 176.870 0.113 0.000 1.078 28 L CA 1.558 56.434 54.840 0.060 0.000 0.749 28 L CB -0.620 41.303 42.059 -0.226 0.000 0.901 28 L HN 0.315 nan 8.230 nan 0.000 0.433 29 E N -0.069 120.179 120.200 0.080 0.000 2.072 29 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 29 E C 2.136 178.757 176.600 0.036 0.000 0.985 29 E CA 1.156 57.574 56.400 0.029 0.000 0.801 29 E CB -0.164 29.560 29.700 0.041 0.000 0.750 29 E HN 0.456 nan 8.360 nan 0.000 0.452 30 K N 0.117 120.571 120.400 0.089 0.000 2.097 30 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 30 K C 2.298 178.984 176.600 0.144 0.000 1.049 30 K CA 1.103 57.416 56.287 0.043 0.000 0.933 30 K CB -0.288 32.191 32.500 -0.034 0.000 0.717 30 K HN 0.262 nan 8.250 nan 0.000 0.442 31 A N 1.185 124.198 122.820 0.321 0.000 1.902 31 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 31 A C 2.126 179.856 177.584 0.244 0.000 1.181 31 A CA 1.681 53.941 52.037 0.372 0.000 0.623 31 A CB -0.398 18.828 19.000 0.376 0.000 0.818 31 A HN 0.072 nan 8.150 nan 0.000 0.443 32 K N 0.160 120.631 120.400 0.118 0.000 2.032 32 K HA -0.112 4.207 4.320 -0.001 0.000 0.209 32 K C 2.088 178.689 176.600 0.001 0.000 1.048 32 K CA 1.669 57.934 56.287 -0.038 0.000 0.927 32 K CB -0.472 31.867 32.500 -0.269 0.000 0.712 32 K HN 0.672 nan 8.250 nan 0.000 0.441 33 K N 0.160 120.558 120.400 -0.004 0.000 2.211 33 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 33 K C 1.980 178.581 176.600 0.002 0.000 1.050 33 K CA 1.256 57.533 56.287 -0.016 0.000 0.945 33 K CB -0.289 32.186 32.500 -0.042 0.000 0.732 33 K HN 0.309 nan 8.250 nan 0.000 0.451 34 A N 1.735 124.578 122.820 0.039 0.000 2.291 34 A HA -0.001 4.318 4.320 -0.001 0.000 0.220 34 A C 0.456 178.096 177.584 0.094 0.000 1.262 34 A CA 0.260 52.336 52.037 0.064 0.000 0.867 34 A CB -0.660 18.415 19.000 0.124 0.000 0.888 34 A HN 0.486 nan 8.150 nan 0.000 0.487 35 N N -1.814 116.933 118.700 0.078 0.000 2.776 35 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 35 N C -0.721 174.855 175.510 0.110 0.000 1.112 35 N CA 0.916 54.013 53.050 0.078 0.000 0.733 35 N CB -1.839 36.685 38.487 0.061 0.000 1.097 35 N HN 0.184 nan 8.380 nan 0.000 0.558 36 V N 0.812 120.820 119.914 0.156 0.000 2.368 36 V HA 0.205 4.324 4.120 -0.001 0.000 0.266 36 V C 1.401 177.662 176.094 0.278 0.000 1.045 36 V CA 0.094 62.507 62.300 0.187 0.000 0.899 36 V CB 1.215 33.160 31.823 0.205 0.000 1.006 36 V HN 0.166 nan 8.190 nan 0.000 0.470 37 V N 4.610 124.639 119.914 0.192 0.000 2.725 37 V HA 0.449 4.568 4.120 -0.001 0.000 0.247 37 V C 0.877 177.108 176.094 0.229 0.000 1.058 37 V CA 1.516 63.941 62.300 0.208 0.000 1.080 37 V CB 0.563 32.452 31.823 0.110 0.000 0.713 37 V HN 0.927 nan 8.190 nan 0.000 0.465 38 A N -0.358 122.479 122.820 0.027 0.000 2.574 38 A HA 0.749 5.068 4.320 -0.001 0.000 0.297 38 A C -1.825 175.551 177.584 -0.347 0.000 1.062 38 A CA -0.495 51.428 52.037 -0.191 0.000 0.686 38 A CB 1.628 20.563 19.000 -0.108 0.000 1.285 38 A HN 0.187 nan 8.150 nan 0.000 0.403 39 L N 1.464 122.354 121.223 -0.555 0.000 2.349 39 L HA 0.533 4.872 4.340 -0.001 0.000 0.278 39 L C -0.604 176.013 176.870 -0.422 0.000 0.996 39 L CA -0.429 54.115 54.840 -0.493 0.000 0.825 39 L CB 2.132 43.796 42.059 -0.657 0.000 1.243 39 L HN 0.444 nan 8.230 nan 0.000 0.412 40 V N 3.425 123.121 119.914 -0.363 0.000 2.304 40 V HA 0.548 4.667 4.120 -0.001 0.000 0.262 40 V C 0.536 176.381 176.094 -0.415 0.000 1.061 40 V CA -0.655 61.398 62.300 -0.412 0.000 0.872 40 V CB 0.912 32.458 31.823 -0.461 0.000 1.077 40 V HN 0.807 nan 8.190 nan 0.000 0.480 41 A N 5.742 128.319 122.820 -0.405 0.000 2.354 41 A HA 0.679 4.998 4.320 -0.001 0.000 0.281 41 A C 0.066 177.398 177.584 -0.420 0.000 1.174 41 A CA -0.310 51.486 52.037 -0.403 0.000 0.828 41 A CB 0.558 19.362 19.000 -0.327 0.000 1.099 41 A HN 1.065 nan 8.150 nan 0.000 0.516 42 V N 0.165 119.758 119.914 -0.536 0.000 2.850 42 V HA 0.936 5.055 4.120 -0.001 0.000 0.315 42 V C 0.417 176.319 176.094 -0.319 0.000 1.064 42 V CA -0.403 61.603 62.300 -0.490 0.000 0.979 42 V CB 1.149 32.553 31.823 -0.699 0.000 1.039 42 V HN 1.343 nan 8.190 nan 0.000 0.452 43 A N 1.284 124.012 122.820 -0.152 0.000 2.269 43 A HA 0.813 5.132 4.320 -0.001 0.000 0.327 43 A C 0.405 178.070 177.584 0.136 0.000 1.112 43 A CA -0.353 51.696 52.037 0.018 0.000 0.865 43 A CB 1.574 20.641 19.000 0.112 0.000 1.227 43 A HN 1.002 nan 8.150 nan 0.000 0.498 44 E N -1.530 118.741 120.200 0.119 0.000 2.502 44 E HA 0.108 4.457 4.350 -0.001 0.000 0.206 44 E C -0.769 175.946 176.600 0.191 0.000 0.821 44 E CA 0.415 56.914 56.400 0.164 0.000 1.354 44 E CB 0.561 30.299 29.700 0.064 0.000 1.336 44 E HN 0.912 nan 8.360 nan 0.000 0.675 45 H N -1.999 117.115 119.070 0.074 0.000 2.961 45 H HA 0.346 4.901 4.556 -0.002 0.000 0.371 45 H C 0.724 175.817 175.328 -0.391 0.000 1.190 45 H CA -0.242 55.755 56.048 -0.085 0.000 1.138 45 H CB 1.311 31.018 29.762 -0.091 0.000 1.816 45 H HN -0.120 nan 8.280 nan 0.000 0.551 46 S N 1.032 116.332 115.700 -0.667 0.000 2.400 46 S HA -0.158 4.311 4.470 -0.001 0.000 0.232 46 S C 2.109 176.294 174.600 -0.691 0.000 1.025 46 S CA 0.818 58.180 58.200 -1.396 0.000 0.993 46 S CB -0.977 61.779 63.200 -0.740 0.000 0.808 46 S HN 0.881 nan 8.310 nan 0.000 0.478 47 G N 2.249 110.945 108.800 -0.173 0.000 2.527 47 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.219 47 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.219 47 G C 1.208 176.110 174.900 0.003 0.000 1.117 47 G CA 0.839 45.955 45.100 0.027 0.000 0.759 47 G HN 0.879 nan 8.290 nan 0.000 0.556 48 E N -1.025 119.080 120.200 -0.158 0.000 2.583 48 E HA 0.210 4.559 4.350 -0.001 0.000 0.213 48 E C 1.090 177.731 176.600 0.069 0.000 0.989 48 E CA -0.621 55.726 56.400 -0.088 0.000 0.991 48 E CB -0.108 29.444 29.700 -0.246 0.000 1.040 48 E HN 0.155 nan 8.360 nan 0.000 0.481 49 F N 2.126 122.015 119.950 -0.101 0.000 2.134 49 F HA -0.063 4.463 4.527 -0.002 0.000 0.299 49 F C 2.280 178.006 175.800 -0.124 0.000 1.097 49 F CA 1.309 59.251 58.000 -0.096 0.000 1.264 49 F CB -0.665 38.326 39.000 -0.016 0.000 1.001 49 F HN 0.156 nan 8.300 nan 0.000 0.479 50 E N 0.619 120.901 120.200 0.136 0.000 2.051 50 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 50 E C 2.223 178.818 176.600 -0.008 0.000 0.991 50 E CA 1.359 57.793 56.400 0.056 0.000 0.799 50 E CB -0.267 29.489 29.700 0.094 0.000 0.748 50 E HN 0.256 nan 8.360 nan 0.000 0.449 51 K N -0.177 120.229 120.400 0.010 0.000 2.063 51 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 51 K C 2.097 178.678 176.600 -0.033 0.000 1.048 51 K CA 1.552 57.840 56.287 0.001 0.000 0.928 51 K CB -0.220 32.289 32.500 0.015 0.000 0.713 51 K HN 0.146 nan 8.250 nan 0.000 0.442 52 I N 0.572 121.103 120.570 -0.065 0.000 2.202 52 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 52 I C 2.222 178.238 176.117 -0.169 0.000 1.091 52 I CA 0.843 62.071 61.300 -0.121 0.000 1.368 52 I CB -0.130 37.781 38.000 -0.148 0.000 1.058 52 I HN 0.216 nan 8.210 nan 0.000 0.410 53 M N 0.214 119.666 119.600 -0.247 0.000 2.229 53 M HA -0.193 4.286 4.480 -0.001 0.000 0.264 53 M C 2.677 178.868 176.300 -0.181 0.000 1.063 53 M CA 2.038 57.130 55.300 -0.346 0.000 1.114 53 M CB -1.754 30.398 32.600 -0.746 0.000 1.387 53 M HN 0.447 nan 8.290 nan 0.000 0.420 54 Q N 0.572 120.311 119.800 -0.102 0.000 2.079 54 Q HA -0.024 4.315 4.340 -0.001 0.000 0.200 54 Q C 2.179 178.175 176.000 -0.006 0.000 0.974 54 Q CA 1.552 57.332 55.803 -0.038 0.000 0.840 54 Q CB -1.140 27.593 28.738 -0.009 0.000 0.898 54 Q HN 0.654 nan 8.270 nan 0.000 0.430 55 L N 0.488 121.723 121.223 0.019 0.000 2.083 55 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 55 L C 3.225 180.171 176.870 0.126 0.000 1.083 55 L CA 1.295 56.213 54.840 0.130 0.000 0.752 55 L CB -0.678 41.420 42.059 0.064 0.000 0.899 55 L HN 0.557 nan 8.230 nan 0.000 0.433 56 S N 0.434 116.130 115.700 -0.007 0.000 2.383 56 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 56 S C 2.146 176.737 174.600 -0.014 0.000 1.030 56 S CA 2.059 60.236 58.200 -0.038 0.000 1.002 56 S CB -0.516 62.614 63.200 -0.117 0.000 0.829 56 S HN 0.498 nan 8.310 nan 0.000 0.467 57 E N 0.943 121.126 120.200 -0.028 0.000 2.060 57 E HA 0.051 4.400 4.350 -0.001 0.000 0.189 57 E C 2.019 178.579 176.600 -0.068 0.000 0.974 57 E CA 0.928 57.306 56.400 -0.037 0.000 0.808 57 E CB -0.585 29.094 29.700 -0.036 0.000 0.768 57 E HN 0.714 nan 8.360 nan 0.000 0.453 58 R N -1.278 119.155 120.500 -0.111 0.000 2.081 58 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 58 R C 0.572 176.597 176.300 -0.459 0.000 1.131 58 R CA 1.645 57.557 56.100 -0.314 0.000 0.960 58 R CB -0.222 29.830 30.300 -0.413 0.000 0.856 58 R HN 0.531 nan 8.270 nan 0.000 0.436 59 Y N 0.538 120.852 120.300 0.023 0.000 2.833 59 Y HA 0.203 4.751 4.550 -0.003 0.000 0.339 59 Y C -0.408 175.537 175.900 0.074 0.000 1.032 59 Y CA -1.052 57.096 58.100 0.080 0.000 1.450 59 Y CB -0.371 38.189 38.460 0.166 0.000 1.296 59 Y HN 0.100 nan 8.280 nan 0.000 0.535 60 N N 1.464 120.216 118.700 0.085 0.000 2.294 60 N HA 0.118 4.857 4.740 -0.001 0.000 0.263 60 N C 1.317 176.868 175.510 0.069 0.000 1.281 60 N CA 1.874 54.950 53.050 0.044 0.000 0.846 60 N CB 0.330 38.816 38.487 -0.002 0.000 1.061 60 N HN 0.681 nan 8.380 nan 0.000 0.478 61 G N 2.443 111.270 108.800 0.046 0.000 2.179 61 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 61 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 61 G C 0.339 175.313 174.900 0.123 0.000 0.977 61 G CA 0.506 45.633 45.100 0.045 0.000 0.641 61 G HN 0.651 nan 8.290 nan 0.000 0.533 62 F N 0.231 120.172 119.950 -0.016 0.000 2.581 62 F HA 0.554 5.081 4.527 -0.001 0.000 0.278 62 F C 0.809 176.574 175.800 -0.059 0.000 1.000 62 F CA 0.370 58.358 58.000 -0.021 0.000 1.230 62 F CB 0.824 39.837 39.000 0.022 0.000 1.008 62 F HN 0.051 nan 8.300 nan 0.000 0.695 63 V N 4.173 124.010 119.914 -0.128 0.000 2.333 63 V HA 0.305 4.425 4.120 -0.001 0.000 0.274 63 V C -0.576 175.403 176.094 -0.192 0.000 1.028 63 V CA -0.546 61.595 62.300 -0.265 0.000 0.851 63 V CB 0.818 32.536 31.823 -0.175 0.000 1.000 63 V HN 0.052 nan 8.190 nan 0.000 0.456 64 L N 8.875 129.939 121.223 -0.265 0.000 2.275 64 L HA 0.569 4.908 4.340 -0.001 0.000 0.288 64 L C -2.235 174.462 176.870 -0.289 0.000 1.046 64 L CA -1.501 53.188 54.840 -0.253 0.000 0.805 64 L CB 1.385 43.270 42.059 -0.290 0.000 1.193 64 L HN 0.402 nan 8.230 nan 0.000 0.426 65 P HA 0.357 nan 4.420 nan 0.000 0.287 65 P C -1.304 175.824 177.300 -0.287 0.000 1.270 65 P CA -0.658 62.279 63.100 -0.272 0.000 0.844 65 P CB 1.714 33.262 31.700 -0.254 0.000 1.068 66 C N 2.371 121.489 119.300 -0.303 0.000 2.481 66 C HA 0.585 5.044 4.460 -0.001 0.000 0.324 66 C C -0.145 174.652 174.990 -0.322 0.000 1.170 66 C CA -0.493 58.355 59.018 -0.284 0.000 1.361 66 C CB 0.559 28.134 27.740 -0.276 0.000 1.977 66 C HN 0.441 nan 8.230 nan 0.000 0.459 67 L N 3.101 124.104 121.223 -0.367 0.000 2.365 67 L HA 0.958 5.297 4.340 -0.001 0.000 0.273 67 L C 0.384 177.029 176.870 -0.376 0.000 1.000 67 L CA -0.001 54.465 54.840 -0.625 0.000 0.819 67 L CB 1.956 43.398 42.059 -1.028 0.000 1.284 67 L HN 0.950 nan 8.230 nan 0.000 0.418 68 G N 1.258 109.938 108.800 -0.201 0.000 2.338 68 G HA2 0.426 4.385 3.960 -0.001 0.000 0.295 68 G HA3 0.426 4.385 3.960 -0.001 0.000 0.295 68 G C -1.939 173.141 174.900 0.301 0.000 1.461 68 G CA -0.583 44.573 45.100 0.092 0.000 0.817 68 G HN 0.245 nan 8.290 nan 0.000 0.556 69 V N 1.873 121.937 119.914 0.249 0.000 2.347 69 V HA 0.390 4.509 4.120 -0.001 0.000 0.280 69 V C 0.465 176.674 176.094 0.190 0.000 1.021 69 V CA -0.963 61.473 62.300 0.228 0.000 0.847 69 V CB 1.067 32.995 31.823 0.176 0.000 0.990 69 V HN 0.808 nan 8.190 nan 0.000 0.444 70 H N 8.416 127.544 119.070 0.097 0.000 2.790 70 H HA 0.159 4.714 4.556 -0.001 0.000 0.358 70 H C -1.513 173.835 175.328 0.033 0.000 1.103 70 H CA -1.429 54.649 56.048 0.051 0.000 1.426 70 H CB 2.191 31.971 29.762 0.030 0.000 1.424 70 H HN 0.363 nan 8.280 nan 0.000 0.599 71 P HA -0.116 nan 4.420 nan 0.000 0.221 71 P C 0.089 177.492 177.300 0.172 0.000 1.145 71 P CA 0.703 63.849 63.100 0.077 0.000 0.795 71 P CB 0.382 32.096 31.700 0.024 0.000 0.775 72 V N 1.090 121.197 119.914 0.322 0.000 2.459 72 V HA 0.312 4.432 4.120 -0.001 0.000 0.295 72 V C 0.316 176.464 176.094 0.091 0.000 1.029 72 V CA -0.473 61.933 62.300 0.176 0.000 0.874 72 V CB 1.784 33.685 31.823 0.130 0.000 0.985 72 V HN -0.044 nan 8.190 nan 0.000 0.438 82 S N 2.177 117.905 115.700 0.046 0.000 2.592 82 S HA 0.395 4.865 4.470 -0.001 0.000 0.271 82 S C 0.278 174.916 174.600 0.062 0.000 1.326 82 S CA -0.335 57.906 58.200 0.069 0.000 1.024 82 S CB 1.011 64.254 63.200 0.072 0.000 0.921 82 S HN 0.361 nan 8.310 nan 0.000 0.527 83 V N 2.450 122.412 119.914 0.080 0.000 2.963 83 V HA 0.536 4.655 4.120 -0.001 0.000 0.306 83 V C 0.803 176.932 176.094 0.058 0.000 1.077 83 V CA 0.845 63.189 62.300 0.072 0.000 1.124 83 V CB 1.251 33.128 31.823 0.090 0.000 0.987 83 V HN 1.163 nan 8.190 nan 0.000 0.487 84 T N 4.098 118.680 114.554 0.047 0.000 2.930 84 T HA 0.434 4.783 4.350 -0.001 0.000 0.290 84 T C 0.716 175.440 174.700 0.040 0.000 1.052 84 T CA -0.859 61.264 62.100 0.039 0.000 1.017 84 T CB 1.351 70.234 68.868 0.026 0.000 1.137 84 T HN 0.318 nan 8.240 nan 0.000 0.511 85 L N 0.733 121.978 121.223 0.036 0.000 2.131 85 L HA 0.024 4.364 4.340 -0.001 0.000 0.210 85 L C 3.243 180.131 176.870 0.031 0.000 1.092 85 L CA 2.396 57.257 54.840 0.036 0.000 0.759 85 L CB -2.004 40.074 42.059 0.032 0.000 0.903 85 L HN 1.065 nan 8.230 nan 0.000 0.435 86 K N -0.264 120.150 120.400 0.024 0.000 2.097 86 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 86 K C 1.726 178.336 176.600 0.016 0.000 1.049 86 K CA 1.770 58.067 56.287 0.017 0.000 0.933 86 K CB -0.754 31.753 32.500 0.011 0.000 0.717 86 K HN 0.361 nan 8.250 nan 0.000 0.442 87 D N 0.015 120.427 120.400 0.021 0.000 2.178 87 D HA -0.042 4.597 4.640 -0.001 0.000 0.202 87 D C 2.223 178.542 176.300 0.031 0.000 0.974 87 D CA 1.655 55.667 54.000 0.019 0.000 0.841 87 D CB -0.224 40.594 40.800 0.031 0.000 0.953 87 D HN 0.368 nan 8.370 nan 0.000 0.478 88 L N 0.696 121.948 121.223 0.048 0.000 2.131 88 L HA -0.048 4.292 4.340 -0.001 0.000 0.206 88 L C 2.097 179.004 176.870 0.061 0.000 1.087 88 L CA 1.710 56.590 54.840 0.068 0.000 0.767 88 L CB -1.136 40.964 42.059 0.068 0.000 0.917 88 L HN -0.151 nan 8.230 nan 0.000 0.441 89 D N 0.083 120.508 120.400 0.042 0.000 2.123 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 89 D C 2.252 178.573 176.300 0.034 0.000 0.992 89 D CA 1.700 55.722 54.000 0.036 0.000 0.833 89 D CB -0.269 40.546 40.800 0.025 0.000 0.954 89 D HN 0.388 nan 8.370 nan 0.000 0.455 90 V N 1.127 121.053 119.914 0.020 0.000 2.427 90 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 90 V C 2.444 178.547 176.094 0.016 0.000 1.051 90 V CA 1.652 63.954 62.300 0.004 0.000 1.048 90 V CB -0.700 31.108 31.823 -0.025 0.000 0.666 90 V HN 0.184 nan 8.190 nan 0.000 0.456 91 A N -0.300 122.545 122.820 0.042 0.000 1.970 91 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 91 A C 2.186 179.926 177.584 0.260 0.000 1.170 91 A CA 1.046 53.181 52.037 0.163 0.000 0.645 91 A CB -0.374 18.764 19.000 0.229 0.000 0.816 91 A HN 0.481 nan 8.150 nan 0.000 0.447 92 L N -0.323 120.991 121.223 0.150 0.000 2.012 92 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 92 L C -0.397 176.530 176.870 0.094 0.000 1.073 92 L CA 1.653 56.561 54.840 0.113 0.000 0.748 92 L CB -1.588 40.515 42.059 0.072 0.000 0.891 92 L HN 0.248 nan 8.230 nan 0.000 0.431 93 P HA -0.144 nan 4.420 nan 0.000 0.217 93 P C 1.748 179.082 177.300 0.055 0.000 1.150 93 P CA 1.397 64.525 63.100 0.047 0.000 0.832 93 P CB 0.035 31.754 31.700 0.033 0.000 0.787 94 I N -1.225 119.427 120.570 0.138 0.000 2.179 94 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 94 I C 2.278 178.518 176.117 0.204 0.000 1.088 94 I CA 1.404 62.834 61.300 0.215 0.000 1.357 94 I CB -0.712 37.558 38.000 0.451 0.000 1.051 94 I HN -0.160 nan 8.210 nan 0.000 0.409 95 I N 0.480 121.161 120.570 0.185 0.000 2.208 95 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 95 I C 2.574 178.717 176.117 0.043 0.000 1.097 95 I CA 1.367 62.709 61.300 0.070 0.000 1.363 95 I CB -0.338 37.677 38.000 0.025 0.000 1.051 95 I HN 0.191 nan 8.210 nan 0.000 0.413 96 E N 1.065 121.280 120.200 0.025 0.000 2.118 96 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 96 E C 1.825 178.390 176.600 -0.058 0.000 0.992 96 E CA 1.382 57.777 56.400 -0.009 0.000 0.804 96 E CB -0.238 29.458 29.700 -0.006 0.000 0.741 96 E HN 0.348 nan 8.360 nan 0.000 0.458 97 N N -1.326 117.294 118.700 -0.133 0.000 2.309 97 N HA -0.133 4.606 4.740 -0.001 0.000 0.182 97 N C 0.400 175.673 175.510 -0.395 0.000 1.018 97 N CA 0.989 53.851 53.050 -0.314 0.000 0.876 97 N CB 0.009 38.201 38.487 -0.492 0.000 0.972 97 N HN 0.191 nan 8.380 nan 0.000 0.434 98 Y N -0.781 119.506 120.300 -0.022 0.000 2.531 98 Y HA 0.354 4.904 4.550 -0.000 0.000 0.249 98 Y C 1.955 177.823 175.900 -0.054 0.000 1.168 98 Y CA 0.121 58.196 58.100 -0.042 0.000 1.226 98 Y CB -0.429 37.991 38.460 -0.066 0.000 1.177 98 Y HN 0.017 nan 8.280 nan 0.000 0.527 99 K N 0.697 121.133 120.400 0.060 0.000 2.097 99 K HA -0.319 4.000 4.320 -0.001 0.000 0.214 99 K C 1.647 178.259 176.600 0.021 0.000 1.052 99 K CA 2.502 58.803 56.287 0.023 0.000 0.932 99 K CB -1.859 30.644 32.500 0.005 0.000 0.716 99 K HN 0.589 nan 8.250 nan 0.000 0.455 100 D N -0.087 120.329 120.400 0.027 0.000 2.224 100 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 100 D C 2.208 178.524 176.300 0.028 0.000 0.965 100 D CA 1.034 55.048 54.000 0.023 0.000 0.852 100 D CB -0.203 40.610 40.800 0.022 0.000 0.947 100 D HN 0.612 nan 8.370 nan 0.000 0.494 101 R N -1.164 119.362 120.500 0.044 0.000 2.297 101 R HA 0.289 4.629 4.340 -0.001 0.000 0.197 101 R C 0.334 176.615 176.300 -0.033 0.000 0.943 101 R CA -0.254 55.860 56.100 0.022 0.000 1.038 101 R CB 0.117 30.451 30.300 0.057 0.000 0.957 101 R HN 0.369 nan 8.270 nan 0.000 0.484 102 L N 0.829 122.028 121.223 -0.040 0.000 2.375 102 L HA 0.117 4.456 4.340 -0.001 0.000 0.271 102 L C 1.075 177.891 176.870 -0.091 0.000 1.107 102 L CA -0.304 54.480 54.840 -0.093 0.000 0.806 102 L CB 0.912 42.913 42.059 -0.097 0.000 1.146 102 L HN 0.040 nan 8.230 nan 0.000 0.447 103 L N 2.496 123.628 121.223 -0.152 0.000 2.249 103 L HA 0.346 4.686 4.340 -0.001 0.000 0.207 103 L C 0.571 177.387 176.870 -0.091 0.000 1.090 103 L CA 1.111 55.848 54.840 -0.171 0.000 0.802 103 L CB 0.129 41.969 42.059 -0.364 0.000 0.947 103 L HN 0.800 nan 8.230 nan 0.000 0.453 104 A N -1.523 121.238 122.820 -0.099 0.000 2.536 104 A HA 0.497 4.816 4.320 -0.001 0.000 0.293 104 A C -1.461 176.089 177.584 -0.057 0.000 1.119 104 A CA -0.647 51.388 52.037 -0.004 0.000 0.654 104 A CB 0.441 19.520 19.000 0.131 0.000 1.291 104 A HN -0.133 nan 8.150 nan 0.000 0.439 105 I N 2.072 122.627 120.570 -0.025 0.000 2.291 105 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 105 I C 1.174 177.264 176.117 -0.045 0.000 1.064 105 I CA 0.181 61.452 61.300 -0.048 0.000 1.269 105 I CB 0.087 38.074 38.000 -0.022 0.000 1.418 105 I HN 0.779 nan 8.210 nan 0.000 0.485 106 G N 5.375 114.115 108.800 -0.100 0.000 2.690 106 G HA2 0.126 4.085 3.960 -0.001 0.000 0.294 106 G HA3 0.126 4.085 3.960 -0.001 0.000 0.294 106 G C 0.347 175.224 174.900 -0.038 0.000 0.793 106 G CA -0.072 44.957 45.100 -0.118 0.000 1.818 106 G HN 0.799 nan 8.290 nan 0.000 0.515 107 E N -0.443 119.762 120.200 0.008 0.000 4.675 107 E HA -0.163 4.186 4.350 -0.001 0.000 0.163 107 E C 0.038 176.690 176.600 0.087 0.000 1.720 107 E CA 0.377 56.840 56.400 0.106 0.000 1.052 107 E CB -0.827 29.002 29.700 0.215 0.000 1.047 107 E HN 0.793 nan 8.360 nan 0.000 0.344 108 V N 1.154 121.099 119.914 0.052 0.000 3.113 108 V HA 1.062 5.181 4.120 -0.001 0.000 0.316 108 V C 0.741 176.837 176.094 0.003 0.000 1.125 108 V CA 0.397 62.709 62.300 0.021 0.000 1.026 108 V CB 2.088 33.927 31.823 0.027 0.000 1.080 108 V HN 1.106 nan 8.190 nan 0.000 0.444 109 G N 0.433 109.225 108.800 -0.013 0.000 2.302 109 G HA2 0.236 4.195 3.960 -0.001 0.000 0.276 109 G HA3 0.236 4.195 3.960 -0.001 0.000 0.276 109 G C -1.813 173.068 174.900 -0.031 0.000 1.316 109 G CA -0.473 44.618 45.100 -0.015 0.000 0.988 109 G HN 1.087 nan 8.290 nan 0.000 0.479 110 L N 0.296 121.476 121.223 -0.073 0.000 2.354 110 L HA 0.726 5.065 4.340 -0.001 0.000 0.269 110 L C -1.174 175.637 176.870 -0.098 0.000 1.005 110 L CA -0.873 53.861 54.840 -0.176 0.000 0.819 110 L CB 2.356 44.093 42.059 -0.537 0.000 1.311 110 L HN 0.579 nan 8.230 nan 0.000 0.423 111 D N 1.747 122.141 120.400 -0.010 0.000 2.358 111 D HA 0.233 4.872 4.640 -0.001 0.000 0.253 111 D C -0.886 175.576 176.300 0.270 0.000 1.288 111 D CA -0.300 53.776 54.000 0.126 0.000 0.950 111 D CB 0.974 41.939 40.800 0.275 0.000 1.197 111 D HN 0.167 nan 8.370 nan 0.000 0.550 112 F N 1.346 121.318 119.950 0.037 0.000 2.980 112 F HA 0.249 4.775 4.527 -0.001 0.000 0.299 112 F C 1.035 176.844 175.800 0.015 0.000 1.211 112 F CA -0.675 57.339 58.000 0.023 0.000 1.328 112 F CB -0.503 38.503 39.000 0.009 0.000 1.154 112 F HN 0.009 nan 8.300 nan 0.000 0.528 113 S N 2.009 117.827 115.700 0.197 0.000 2.564 113 S HA 0.120 4.589 4.470 -0.001 0.000 0.278 113 S C -1.183 173.469 174.600 0.086 0.000 1.333 113 S CA -0.776 57.492 58.200 0.113 0.000 1.048 113 S CB 1.190 64.449 63.200 0.099 0.000 0.900 113 S HN 0.100 nan 8.310 nan 0.000 0.505 114 P HA -0.102 nan 4.420 nan 0.000 0.215 114 P C 1.738 179.054 177.300 0.027 0.000 1.153 114 P CA 0.744 63.862 63.100 0.030 0.000 0.853 114 P CB 0.154 31.866 31.700 0.019 0.000 0.788 115 R N -1.763 118.756 120.500 0.032 0.000 2.070 115 R HA -0.099 4.241 4.340 -0.001 0.000 0.233 115 R C 2.536 178.856 176.300 0.034 0.000 1.137 115 R CA 1.983 58.099 56.100 0.027 0.000 0.945 115 R CB -2.195 28.120 30.300 0.026 0.000 0.845 115 R HN 0.363 nan 8.270 nan 0.000 0.430 116 F N -0.390 119.593 119.950 0.054 0.000 2.074 116 F HA 0.570 5.096 4.527 -0.001 0.000 0.293 116 F C 1.647 177.487 175.800 0.067 0.000 1.116 116 F CA 0.674 58.714 58.000 0.066 0.000 1.212 116 F CB -0.628 38.431 39.000 0.098 0.000 0.998 116 F HN 0.494 nan 8.300 nan 0.000 0.471 117 A N 0.025 122.893 122.820 0.079 0.000 2.709 117 A HA 0.608 4.927 4.320 -0.001 0.000 0.332 117 A C 1.149 178.721 177.584 -0.020 0.000 1.241 117 A CA 0.229 52.294 52.037 0.047 0.000 0.782 117 A CB 0.118 19.188 19.000 0.117 0.000 1.109 117 A HN 1.021 nan 8.150 nan 0.000 0.472 118 G N 0.372 109.155 108.800 -0.028 0.000 2.559 118 G HA2 0.207 4.167 3.960 -0.001 0.000 0.209 118 G HA3 0.207 4.167 3.960 -0.001 0.000 0.209 118 G C 0.696 175.554 174.900 -0.071 0.000 1.151 118 G CA 0.569 45.642 45.100 -0.046 0.000 0.824 118 G HN 0.550 nan 8.290 nan 0.000 0.543 119 T N 1.082 115.601 114.554 -0.057 0.000 2.901 119 T HA 0.398 4.747 4.350 -0.001 0.000 0.301 119 T C 1.697 176.345 174.700 -0.087 0.000 1.012 119 T CA 0.241 62.308 62.100 -0.056 0.000 1.135 119 T CB 1.635 70.484 68.868 -0.032 0.000 0.936 119 T HN 0.122 nan 8.240 nan 0.000 0.539 120 G N 1.280 110.031 108.800 -0.082 0.000 2.448 120 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.219 120 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.219 120 G C 1.607 176.468 174.900 -0.066 0.000 1.127 120 G CA 1.004 46.049 45.100 -0.093 0.000 0.766 120 G HN 0.852 nan 8.290 nan 0.000 0.552 121 E N 0.580 120.756 120.200 -0.040 0.000 2.107 121 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 121 E C 2.262 178.858 176.600 -0.008 0.000 0.982 121 E CA 1.517 57.907 56.400 -0.017 0.000 0.809 121 E CB -0.667 29.027 29.700 -0.010 0.000 0.756 121 E HN 0.657 nan 8.360 nan 0.000 0.459 122 Q N -0.353 119.438 119.800 -0.016 0.000 2.079 122 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 122 Q C 2.466 178.480 176.000 0.023 0.000 0.974 122 Q CA 1.540 57.348 55.803 0.007 0.000 0.840 122 Q CB -0.068 28.672 28.738 0.003 0.000 0.898 122 Q HN 0.429 nan 8.270 nan 0.000 0.430 123 K N 0.361 120.727 120.400 -0.056 0.000 2.097 123 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 123 K C 1.996 178.635 176.600 0.064 0.000 1.049 123 K CA 0.812 57.039 56.287 -0.100 0.000 0.933 123 K CB 0.087 32.306 32.500 -0.469 0.000 0.717 123 K HN 0.115 nan 8.250 nan 0.000 0.442 124 E N 0.644 120.859 120.200 0.025 0.000 2.158 124 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 124 E C 2.311 178.951 176.600 0.067 0.000 0.982 124 E CA 1.256 57.688 56.400 0.053 0.000 0.823 124 E CB 0.176 29.891 29.700 0.025 0.000 0.766 124 E HN 0.437 nan 8.360 nan 0.000 0.468 125 E N 1.335 121.571 120.200 0.060 0.000 2.051 125 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 125 E C 1.903 178.553 176.600 0.084 0.000 0.991 125 E CA 1.578 58.014 56.400 0.061 0.000 0.799 125 E CB -0.752 28.978 29.700 0.050 0.000 0.748 125 E HN 0.339 nan 8.360 nan 0.000 0.449 126 Q N -0.877 118.995 119.800 0.119 0.000 2.030 126 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 126 Q C 2.589 178.663 176.000 0.123 0.000 0.986 126 Q CA 1.811 57.698 55.803 0.140 0.000 0.843 126 Q CB -0.179 28.696 28.738 0.228 0.000 0.904 126 Q HN 0.460 nan 8.270 nan 0.000 0.420 127 R N 0.355 120.946 120.500 0.151 0.000 2.094 127 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 127 R C 2.381 178.729 176.300 0.080 0.000 1.137 127 R CA 1.666 57.840 56.100 0.123 0.000 0.943 127 R CB -0.013 30.373 30.300 0.143 0.000 0.850 127 R HN 0.209 nan 8.270 nan 0.000 0.433 128 Q N -0.348 119.495 119.800 0.072 0.000 2.084 128 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 128 Q C 2.206 178.237 176.000 0.052 0.000 0.978 128 Q CA 1.552 57.388 55.803 0.055 0.000 0.844 128 Q CB -0.331 28.436 28.738 0.049 0.000 0.898 128 Q HN 0.269 nan 8.270 nan 0.000 0.426 129 V N 1.030 120.979 119.914 0.058 0.000 2.427 129 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 129 V C 2.301 178.426 176.094 0.052 0.000 1.051 129 V CA 1.334 63.669 62.300 0.058 0.000 1.048 129 V CB -0.581 31.281 31.823 0.066 0.000 0.666 129 V HN 0.227 nan 8.190 nan 0.000 0.456 130 L N 0.015 121.267 121.223 0.048 0.000 2.027 130 L HA -0.079 4.261 4.340 -0.001 0.000 0.206 130 L C 2.168 179.055 176.870 0.027 0.000 1.074 130 L CA 1.807 56.666 54.840 0.032 0.000 0.745 130 L CB -0.546 41.526 42.059 0.022 0.000 0.898 130 L HN 0.209 nan 8.230 nan 0.000 0.433 131 I N -0.518 120.071 120.570 0.033 0.000 2.151 131 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 131 I C 2.632 178.765 176.117 0.027 0.000 1.080 131 I CA 1.370 62.687 61.300 0.030 0.000 1.339 131 I CB -0.424 37.597 38.000 0.035 0.000 1.039 131 I HN 0.267 nan 8.210 nan 0.000 0.409 132 R N 0.410 120.929 120.500 0.032 0.000 2.096 132 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 132 R C 2.203 178.522 176.300 0.030 0.000 1.127 132 R CA 1.317 57.436 56.100 0.032 0.000 0.968 132 R CB -0.429 29.893 30.300 0.037 0.000 0.861 132 R HN 0.568 nan 8.270 nan 0.000 0.440 133 Q N 0.182 120.001 119.800 0.032 0.000 2.245 133 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 133 Q C 2.163 178.172 176.000 0.014 0.000 0.955 133 Q CA 0.817 56.637 55.803 0.028 0.000 0.870 133 Q CB 0.033 28.792 28.738 0.036 0.000 0.945 133 Q HN 0.354 nan 8.270 nan 0.000 0.461 134 I N 0.690 121.266 120.570 0.009 0.000 2.252 134 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 134 I C 2.275 178.396 176.117 0.006 0.000 1.102 134 I CA 1.266 62.566 61.300 -0.000 0.000 1.385 134 I CB -0.144 37.853 38.000 -0.005 0.000 1.064 134 I HN 0.223 nan 8.210 nan 0.000 0.414 135 Q N 0.173 119.981 119.800 0.013 0.000 2.079 135 Q HA -0.219 4.120 4.340 -0.001 0.000 0.200 135 Q C 2.288 178.297 176.000 0.014 0.000 0.974 135 Q CA 1.415 57.227 55.803 0.015 0.000 0.840 135 Q CB -0.207 28.542 28.738 0.018 0.000 0.898 135 Q HN 0.400 nan 8.270 nan 0.000 0.430 136 L N 0.610 121.843 121.223 0.016 0.000 2.017 136 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 136 L C 2.182 179.058 176.870 0.010 0.000 1.073 136 L CA 2.086 56.935 54.840 0.015 0.000 0.745 136 L CB -0.714 41.358 42.059 0.021 0.000 0.894 136 L HN 0.123 nan 8.230 nan 0.000 0.432 137 A N -0.462 122.362 122.820 0.007 0.000 1.908 137 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 137 A C 2.340 179.928 177.584 0.006 0.000 1.181 137 A CA 2.119 54.158 52.037 0.003 0.000 0.627 137 A CB -0.596 18.404 19.000 -0.001 0.000 0.818 137 A HN 0.536 nan 8.150 nan 0.000 0.445 138 K N -0.986 119.418 120.400 0.007 0.000 2.097 138 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 138 K C 2.391 178.996 176.600 0.009 0.000 1.049 138 K CA 1.548 57.841 56.287 0.009 0.000 0.933 138 K CB -0.164 32.343 32.500 0.011 0.000 0.717 138 K HN 0.486 nan 8.250 nan 0.000 0.442 139 R N 1.124 121.629 120.500 0.009 0.000 2.066 139 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 139 R C 1.920 178.223 176.300 0.006 0.000 1.131 139 R CA 1.007 57.112 56.100 0.008 0.000 0.955 139 R CB -0.057 30.248 30.300 0.009 0.000 0.851 139 R HN 0.116 nan 8.270 nan 0.000 0.432 140 L N 0.857 122.083 121.223 0.005 0.000 2.610 140 L HA 0.049 4.388 4.340 -0.001 0.000 0.232 140 L C 0.275 177.147 176.870 0.004 0.000 1.149 140 L CA 0.101 54.943 54.840 0.003 0.000 0.872 140 L CB -0.604 41.456 42.059 0.001 0.000 0.992 140 L HN 0.370 nan 8.230 nan 0.000 0.447 141 N N 0.907 119.611 118.700 0.007 0.000 2.738 141 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 141 N C -0.887 174.632 175.510 0.014 0.000 1.047 141 N CA 0.479 53.535 53.050 0.009 0.000 0.707 141 N CB -1.030 37.461 38.487 0.007 0.000 0.937 141 N HN 0.298 nan 8.380 nan 0.000 0.545 142 L N -0.167 121.065 121.223 0.014 0.000 2.354 142 L HA 0.695 5.034 4.340 -0.001 0.000 0.269 142 L C -1.851 175.036 176.870 0.030 0.000 1.005 142 L CA -2.066 52.788 54.840 0.024 0.000 0.819 142 L CB 1.821 43.886 42.059 0.011 0.000 1.311 142 L HN -0.010 nan 8.230 nan 0.000 0.423 143 P HA 0.146 nan 4.420 nan 0.000 0.274 143 P C -1.202 176.122 177.300 0.040 0.000 1.256 143 P CA -0.399 62.726 63.100 0.042 0.000 0.795 143 P CB 0.644 32.382 31.700 0.063 0.000 1.038 144 V N -1.723 118.190 119.914 -0.003 0.000 2.459 144 V HA 0.550 4.669 4.120 -0.001 0.000 0.295 144 V C -0.258 175.849 176.094 0.022 0.000 1.029 144 V CA -0.705 61.593 62.300 -0.004 0.000 0.874 144 V CB 1.480 33.273 31.823 -0.050 0.000 0.985 144 V HN 0.370 nan 8.190 nan 0.000 0.438 145 N N 3.390 122.135 118.700 0.075 0.000 2.527 145 N HA 0.486 5.225 4.740 -0.001 0.000 0.236 145 N C -0.907 174.687 175.510 0.141 0.000 0.999 145 N CA -0.045 53.091 53.050 0.142 0.000 0.935 145 N CB 1.555 40.136 38.487 0.156 0.000 1.132 145 N HN 0.700 nan 8.380 nan 0.000 0.511 146 V N 2.570 122.562 119.914 0.130 0.000 2.581 146 V HA 0.297 4.416 4.120 -0.001 0.000 0.303 146 V C -0.055 176.191 176.094 0.253 0.000 1.041 146 V CA -0.911 61.460 62.300 0.118 0.000 0.907 146 V CB 1.444 33.253 31.823 -0.022 0.000 0.994 146 V HN 0.613 nan 8.190 nan 0.000 0.442 147 H N 2.347 121.487 119.070 0.116 0.000 2.467 147 H HA 0.618 5.173 4.556 -0.001 0.000 0.331 147 H C 0.472 175.753 175.328 -0.078 0.000 1.120 147 H CA 0.326 56.411 56.048 0.061 0.000 1.270 147 H CB 1.722 31.446 29.762 -0.063 0.000 1.466 147 H HN 0.749 nan 8.280 nan 0.000 0.504 148 S N 3.817 119.204 115.700 -0.522 0.000 3.078 148 S HA 0.144 4.613 4.470 -0.001 0.000 0.248 148 S C 0.124 174.445 174.600 -0.465 0.000 0.857 148 S CA -0.834 57.145 58.200 -0.367 0.000 1.139 148 S CB -0.202 62.898 63.200 -0.166 0.000 1.186 148 S HN 0.685 nan 8.310 nan 0.000 0.567 149 R N 1.840 121.969 120.500 -0.619 0.000 2.486 149 R HA 0.151 4.490 4.340 -0.001 0.000 0.303 149 R C 0.047 176.226 176.300 -0.203 0.000 0.958 149 R CA 1.127 57.004 56.100 -0.371 0.000 1.077 149 R CB -0.281 29.899 30.300 -0.201 0.000 0.921 149 R HN 0.505 nan 8.270 nan 0.000 0.406 150 S N 1.596 117.185 115.700 -0.185 0.000 3.358 150 S HA -0.266 4.204 4.470 -0.001 0.000 0.309 150 S C 0.037 174.597 174.600 -0.066 0.000 1.247 150 S CA 1.206 59.355 58.200 -0.083 0.000 0.961 150 S CB -0.903 62.309 63.200 0.020 0.000 1.074 150 S HN 0.874 nan 8.310 nan 0.000 0.625 151 A N -0.723 121.967 122.820 -0.217 0.000 2.709 151 A HA 0.704 5.024 4.320 -0.001 0.000 0.241 151 A C 1.376 178.835 177.584 -0.208 0.000 0.879 151 A CA 0.646 52.498 52.037 -0.308 0.000 1.120 151 A CB -0.239 18.238 19.000 -0.872 0.000 1.226 151 A HN 0.687 nan 8.150 nan 0.000 0.468 152 G N 0.912 109.624 108.800 -0.146 0.000 2.514 152 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 152 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 152 G C 1.550 176.552 174.900 0.169 0.000 1.198 152 G CA 1.500 46.620 45.100 0.034 0.000 0.780 152 G HN 0.531 nan 8.290 nan 0.000 0.565 153 R N 0.916 121.488 120.500 0.120 0.000 2.066 153 R HA 0.014 4.354 4.340 -0.001 0.000 0.232 153 R C 0.095 176.446 176.300 0.086 0.000 1.131 153 R CA 1.294 57.464 56.100 0.118 0.000 0.955 153 R CB -0.868 29.492 30.300 0.100 0.000 0.851 153 R HN 0.321 nan 8.270 nan 0.000 0.432 154 P HA -0.137 nan 4.420 nan 0.000 0.216 154 P C 0.815 178.122 177.300 0.012 0.000 1.153 154 P CA 1.815 64.952 63.100 0.063 0.000 0.858 154 P CB -0.060 31.687 31.700 0.078 0.000 0.789 155 T N -0.581 113.948 114.554 -0.042 0.000 2.701 155 T HA -0.088 4.262 4.350 -0.001 0.000 0.263 155 T C 1.823 176.544 174.700 0.034 0.000 1.040 155 T CA 1.111 63.189 62.100 -0.036 0.000 1.147 155 T CB -0.970 67.858 68.868 -0.068 0.000 0.865 155 T HN 0.041 nan 8.240 nan 0.000 0.426 156 I N 1.686 122.317 120.570 0.101 0.000 2.163 156 I HA -0.237 3.932 4.170 -0.001 0.000 0.243 156 I C 2.388 178.601 176.117 0.159 0.000 1.085 156 I CA 1.117 62.527 61.300 0.184 0.000 1.347 156 I CB -0.435 37.689 38.000 0.206 0.000 1.044 156 I HN 0.161 nan 8.210 nan 0.000 0.408 157 N N 0.847 119.611 118.700 0.106 0.000 2.043 157 N HA -0.191 4.549 4.740 -0.001 0.000 0.193 157 N C 1.872 177.430 175.510 0.079 0.000 1.037 157 N CA 1.208 54.309 53.050 0.085 0.000 0.851 157 N CB -0.600 37.931 38.487 0.072 0.000 1.027 157 N HN 0.281 nan 8.380 nan 0.000 0.422 158 L N 0.492 121.756 121.223 0.067 0.000 2.042 158 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 158 L C 1.939 178.838 176.870 0.048 0.000 1.076 158 L CA 1.094 55.966 54.840 0.052 0.000 0.749 158 L CB -0.200 41.882 42.059 0.039 0.000 0.893 158 L HN 0.165 nan 8.230 nan 0.000 0.432 159 L N -1.013 120.240 121.223 0.049 0.000 2.046 159 L HA -0.255 4.084 4.340 -0.001 0.000 0.208 159 L C 2.642 179.589 176.870 0.128 0.000 1.077 159 L CA 1.348 56.206 54.840 0.031 0.000 0.747 159 L CB -0.449 41.553 42.059 -0.096 0.000 0.896 159 L HN 0.354 nan 8.230 nan 0.000 0.432 160 Q N -0.487 119.422 119.800 0.182 0.000 2.046 160 Q HA -0.257 4.082 4.340 -0.001 0.000 0.200 160 Q C 2.174 178.224 176.000 0.084 0.000 0.975 160 Q CA 1.593 57.485 55.803 0.148 0.000 0.836 160 Q CB -0.161 28.634 28.738 0.095 0.000 0.896 160 Q HN 0.458 nan 8.270 nan 0.000 0.428 161 E N 0.444 120.684 120.200 0.066 0.000 2.085 161 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 161 E C 1.629 178.255 176.600 0.042 0.000 0.994 161 E CA 0.954 57.382 56.400 0.048 0.000 0.801 161 E CB 0.233 29.961 29.700 0.045 0.000 0.743 161 E HN 0.254 nan 8.360 nan 0.000 0.453 162 Q N -0.835 118.992 119.800 0.044 0.000 2.403 162 Q HA 0.056 4.396 4.340 -0.001 0.000 0.203 162 Q C 0.915 176.936 176.000 0.036 0.000 0.932 162 Q CA 0.793 56.617 55.803 0.034 0.000 0.945 162 Q CB 0.863 29.616 28.738 0.025 0.000 1.045 162 Q HN 0.477 nan 8.270 nan 0.000 0.511 163 G N 1.255 110.085 108.800 0.050 0.000 2.221 163 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.265 163 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.265 163 G C 0.284 175.219 174.900 0.059 0.000 1.041 163 G CA 0.252 45.384 45.100 0.054 0.000 0.807 163 G HN 0.546 nan 8.290 nan 0.000 0.502 164 A N -1.142 121.715 122.820 0.062 0.000 2.520 164 A HA 0.650 4.969 4.320 -0.001 0.000 0.245 164 A C 1.139 178.779 177.584 0.093 0.000 1.072 164 A CA 1.730 53.785 52.037 0.029 0.000 0.761 164 A CB 0.179 19.138 19.000 -0.069 0.000 1.004 164 A HN 1.679 nan 8.150 nan 0.000 0.499 165 E N 2.785 123.022 120.200 0.063 0.000 2.083 165 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 165 E C 0.565 177.225 176.600 0.100 0.000 0.950 165 E CA 0.774 57.227 56.400 0.089 0.000 0.849 165 E CB -0.127 29.607 29.700 0.057 0.000 0.827 165 E HN 0.584 nan 8.360 nan 0.000 0.465 166 K N 0.950 121.376 120.400 0.043 0.000 2.292 166 K HA 0.586 4.905 4.320 -0.001 0.000 0.270 166 K C -1.199 175.370 176.600 -0.053 0.000 1.062 166 K CA -0.401 55.903 56.287 0.028 0.000 0.916 166 K CB 1.211 33.706 32.500 -0.008 0.000 1.166 166 K HN 0.208 nan 8.250 nan 0.000 0.458 167 V N 3.629 123.505 119.914 -0.064 0.000 2.789 167 V HA 0.395 4.514 4.120 -0.001 0.000 0.311 167 V C -0.996 175.010 176.094 -0.147 0.000 1.073 167 V CA -1.115 61.047 62.300 -0.229 0.000 0.921 167 V CB 2.338 33.757 31.823 -0.673 0.000 1.009 167 V HN 0.540 nan 8.190 nan 0.000 0.426 168 L N 5.264 126.391 121.223 -0.159 0.000 2.319 168 L HA 0.612 4.952 4.340 -0.001 0.000 0.281 168 L C -0.839 175.958 176.870 -0.123 0.000 1.005 168 L CA -0.000 54.775 54.840 -0.108 0.000 0.828 168 L CB 1.254 43.286 42.059 -0.045 0.000 1.227 168 L HN 0.599 nan 8.230 nan 0.000 0.415 169 L N 5.910 126.970 121.223 -0.272 0.000 2.302 169 L HA 0.309 4.648 4.340 -0.001 0.000 0.285 169 L C -0.193 176.652 176.870 -0.042 0.000 1.090 169 L CA -0.552 54.153 54.840 -0.226 0.000 0.866 169 L CB -0.094 41.660 42.059 -0.508 0.000 1.244 169 L HN 0.699 nan 8.230 nan 0.000 0.435 170 H N 3.495 122.530 119.070 -0.059 0.000 2.683 170 H HA 0.453 5.009 4.556 -0.001 0.000 0.339 170 H C 0.740 176.033 175.328 -0.057 0.000 1.081 170 H CA -0.228 55.757 56.048 -0.106 0.000 1.432 170 H CB 1.001 30.514 29.762 -0.414 0.000 1.462 170 H HN 0.716 nan 8.280 nan 0.000 0.557 171 A N 3.614 126.289 122.820 -0.241 0.000 2.364 171 A HA -0.274 4.045 4.320 -0.001 0.000 0.288 171 A C 0.170 177.643 177.584 -0.184 0.000 1.433 171 A CA 0.700 52.608 52.037 -0.214 0.000 0.757 171 A CB -2.604 16.216 19.000 -0.300 0.000 1.098 171 A HN 0.765 nan 8.150 nan 0.000 0.380 172 F N 1.326 121.207 119.950 -0.115 0.000 2.506 172 F HA 0.162 4.688 4.527 -0.002 0.000 0.387 172 F C 0.830 176.589 175.800 -0.069 0.000 1.053 172 F CA 0.729 58.703 58.000 -0.044 0.000 1.083 172 F CB 0.350 39.473 39.000 0.205 0.000 1.010 172 F HN 0.445 nan 8.300 nan 0.000 0.551 173 D N 5.306 125.379 120.400 -0.545 0.000 2.638 173 D HA 0.356 4.995 4.640 -0.001 0.000 0.245 173 D C -0.021 175.907 176.300 -0.619 0.000 1.176 173 D CA 0.192 53.933 54.000 -0.432 0.000 0.996 173 D CB 0.024 40.631 40.800 -0.322 0.000 1.012 173 D HN 0.712 nan 8.370 nan 0.000 0.515 174 G N 1.076 109.468 108.800 -0.680 0.000 2.608 174 G HA2 0.332 4.291 3.960 -0.001 0.000 0.291 174 G HA3 0.332 4.291 3.960 -0.001 0.000 0.291 174 G C -0.687 174.193 174.900 -0.033 0.000 1.425 174 G CA -0.921 43.857 45.100 -0.535 0.000 0.787 174 G HN 0.193 nan 8.290 nan 0.000 0.484 175 R N 0.491 121.035 120.500 0.074 0.000 2.694 175 R HA 0.211 4.551 4.340 -0.001 0.000 0.268 175 R C -1.575 174.832 176.300 0.178 0.000 1.061 175 R CA -1.126 55.038 56.100 0.107 0.000 1.133 175 R CB 1.020 31.359 30.300 0.065 0.000 1.020 175 R HN 0.208 nan 8.270 nan 0.000 0.475 176 P HA -0.137 nan 4.420 nan 0.000 0.223 176 P C 0.897 178.184 177.300 -0.022 0.000 1.151 176 P CA 1.103 64.205 63.100 0.003 0.000 0.787 176 P CB 0.215 31.900 31.700 -0.025 0.000 0.788 177 S N -1.162 114.546 115.700 0.014 0.000 2.383 177 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 177 S C 1.941 176.553 174.600 0.020 0.000 1.026 177 S CA 1.278 59.480 58.200 0.004 0.000 0.981 177 S CB -1.715 61.493 63.200 0.014 0.000 0.818 177 S HN -0.017 nan 8.310 nan 0.000 0.472 178 V N 2.493 122.460 119.914 0.088 0.000 2.379 178 V HA -0.018 4.101 4.120 -0.001 0.000 0.245 178 V C 3.084 179.220 176.094 0.069 0.000 1.044 178 V CA 1.430 63.821 62.300 0.153 0.000 1.036 178 V CB -1.488 30.516 31.823 0.302 0.000 0.664 178 V HN 0.633 nan 8.190 nan 0.000 0.453 179 A N -0.352 122.422 122.820 -0.076 0.000 1.933 179 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 179 A C 2.193 179.587 177.584 -0.316 0.000 1.175 179 A CA 1.781 53.526 52.037 -0.487 0.000 0.628 179 A CB -0.468 18.088 19.000 -0.740 0.000 0.814 179 A HN 0.385 nan 8.150 nan 0.000 0.444 180 M N -0.323 119.157 119.600 -0.201 0.000 2.213 180 M HA -0.119 4.361 4.480 -0.001 0.000 0.263 180 M C 1.789 178.027 176.300 -0.103 0.000 1.062 180 M CA 1.244 56.453 55.300 -0.152 0.000 1.105 180 M CB -1.413 31.122 32.600 -0.109 0.000 1.385 180 M HN 0.548 nan 8.290 nan 0.000 0.417 181 E N -0.456 119.704 120.200 -0.066 0.000 2.110 181 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 181 E C 2.070 178.603 176.600 -0.111 0.000 0.988 181 E CA 1.162 57.524 56.400 -0.063 0.000 0.804 181 E CB -0.262 29.431 29.700 -0.012 0.000 0.745 181 E HN 0.617 nan 8.360 nan 0.000 0.458 182 G N 0.714 109.499 108.800 -0.025 0.000 2.408 182 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 182 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 182 G C 1.778 176.626 174.900 -0.087 0.000 1.150 182 G CA 1.040 46.131 45.100 -0.014 0.000 0.776 182 G HN 0.301 nan 8.290 nan 0.000 0.542 183 V N -0.969 118.955 119.914 0.018 0.000 2.427 183 V HA -0.014 4.106 4.120 -0.001 0.000 0.248 183 V C 2.514 178.503 176.094 -0.175 0.000 1.051 183 V CA 2.003 64.265 62.300 -0.063 0.000 1.048 183 V CB -0.643 31.113 31.823 -0.111 0.000 0.666 183 V HN 0.278 nan 8.190 nan 0.000 0.456 184 R N 0.736 121.128 120.500 -0.179 0.000 2.115 184 R HA 0.125 4.465 4.340 -0.001 0.000 0.230 184 R C 2.337 178.489 176.300 -0.246 0.000 1.111 184 R CA 1.326 57.319 56.100 -0.178 0.000 0.976 184 R CB -0.541 29.676 30.300 -0.138 0.000 0.870 184 R HN 0.637 nan 8.270 nan 0.000 0.445 185 A N -0.175 122.402 122.820 -0.406 0.000 2.206 185 A HA 0.134 4.454 4.320 -0.001 0.000 0.211 185 A C 1.329 178.560 177.584 -0.588 0.000 1.158 185 A CA 0.895 52.557 52.037 -0.626 0.000 0.761 185 A CB -0.181 18.111 19.000 -1.181 0.000 0.801 185 A HN 0.462 nan 8.150 nan 0.000 0.473 186 G N -2.228 106.329 108.800 -0.405 0.000 2.137 186 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.237 186 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.237 186 G C -0.129 174.642 174.900 -0.216 0.000 1.002 186 G CA 0.263 45.201 45.100 -0.270 0.000 0.702 186 G HN 0.354 nan 8.290 nan 0.000 0.515 187 Y N -0.635 119.502 120.300 -0.271 0.000 2.300 187 Y HA 0.716 5.265 4.550 -0.001 0.000 0.328 187 Y C 0.887 176.505 175.900 -0.470 0.000 1.270 187 Y CA -1.821 56.090 58.100 -0.314 0.000 1.352 187 Y CB 0.303 38.560 38.460 -0.339 0.000 1.286 187 Y HN 0.065 nan 8.280 nan 0.000 0.536 188 F N 0.952 120.826 119.950 -0.127 0.000 2.470 188 F HA 0.553 5.080 4.527 -0.001 0.000 0.329 188 F C -0.837 174.766 175.800 -0.329 0.000 1.072 188 F CA -0.843 57.096 58.000 -0.103 0.000 0.989 188 F CB 0.989 39.923 39.000 -0.110 0.000 1.193 188 F HN 0.119 nan 8.300 nan 0.000 0.481 189 F N 0.573 120.612 119.950 0.148 0.000 2.507 189 F HA 0.427 4.953 4.527 -0.002 0.000 0.328 189 F C -0.191 175.673 175.800 0.105 0.000 1.136 189 F CA -0.935 57.109 58.000 0.073 0.000 0.930 189 F CB 1.800 40.791 39.000 -0.015 0.000 1.166 189 F HN 0.335 nan 8.300 nan 0.000 0.436 190 S N 2.747 118.586 115.700 0.231 0.000 2.578 190 S HA 0.821 5.290 4.470 -0.001 0.000 0.283 190 S C -0.747 173.959 174.600 0.175 0.000 1.195 190 S CA -0.673 57.642 58.200 0.193 0.000 1.050 190 S CB 1.712 65.018 63.200 0.176 0.000 1.012 190 S HN 0.392 nan 8.310 nan 0.000 0.511 191 I N 3.496 124.155 120.570 0.149 0.000 2.355 191 I HA 0.437 4.606 4.170 -0.001 0.000 0.288 191 I C -2.333 173.840 176.117 0.094 0.000 0.999 191 I CA -2.140 59.230 61.300 0.116 0.000 1.163 191 I CB 1.936 40.010 38.000 0.124 0.000 1.316 191 I HN 0.484 nan 8.210 nan 0.000 0.454 192 P HA 0.321 nan 4.420 nan 0.000 0.281 192 P C -2.375 174.941 177.300 0.027 0.000 1.264 192 P CA -2.005 61.133 63.100 0.064 0.000 0.824 192 P CB 0.518 32.261 31.700 0.072 0.000 1.092 193 P HA -0.080 nan 4.420 nan 0.000 0.239 193 P C 1.043 178.332 177.300 -0.019 0.000 1.184 193 P CA 0.906 64.017 63.100 0.018 0.000 0.760 193 P CB -0.463 31.263 31.700 0.043 0.000 0.884 194 S N -1.361 114.325 115.700 -0.024 0.000 2.555 194 S HA -0.069 4.400 4.470 -0.001 0.000 0.230 194 S C 1.928 176.469 174.600 -0.099 0.000 0.978 194 S CA 0.149 58.325 58.200 -0.040 0.000 0.934 194 S CB -1.667 61.523 63.200 -0.018 0.000 0.766 194 S HN 0.039 nan 8.310 nan 0.000 0.533 195 I N 2.866 123.334 120.570 -0.169 0.000 2.423 195 I HA -0.061 4.108 4.170 -0.001 0.000 0.254 195 I C 2.089 177.933 176.117 -0.455 0.000 1.151 195 I CA 1.187 62.278 61.300 -0.349 0.000 1.421 195 I CB -1.100 36.605 38.000 -0.493 0.000 1.079 195 I HN 0.747 nan 8.210 nan 0.000 0.431 196 I N -0.267 120.133 120.570 -0.283 0.000 2.928 196 I HA -0.076 4.094 4.170 -0.001 0.000 0.266 196 I C 2.307 178.384 176.117 -0.066 0.000 1.234 196 I CA 1.512 62.724 61.300 -0.146 0.000 1.483 196 I CB -0.627 37.368 38.000 -0.008 0.000 1.097 196 I HN 0.375 nan 8.210 nan 0.000 0.455 197 R N 0.807 121.264 120.500 -0.071 0.000 2.373 197 R HA 0.286 4.625 4.340 -0.001 0.000 0.221 197 R C 0.800 177.075 176.300 -0.042 0.000 0.893 197 R CA 0.096 56.174 56.100 -0.036 0.000 1.049 197 R CB -0.139 30.149 30.300 -0.019 0.000 1.119 197 R HN 0.252 nan 8.270 nan 0.000 0.535 198 S N 0.384 116.041 115.700 -0.073 0.000 2.420 198 S HA 0.360 4.829 4.470 -0.001 0.000 0.313 198 S C 0.986 175.549 174.600 -0.061 0.000 1.079 198 S CA -0.498 57.664 58.200 -0.063 0.000 1.104 198 S CB 1.469 64.628 63.200 -0.070 0.000 0.969 198 S HN 0.360 nan 8.310 nan 0.000 0.471 199 G N 3.383 112.166 108.800 -0.029 0.000 2.408 199 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 199 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 199 G C 1.254 176.150 174.900 -0.008 0.000 1.150 199 G CA 0.677 45.771 45.100 -0.009 0.000 0.776 199 G HN 0.713 nan 8.290 nan 0.000 0.542 200 Q N 0.701 120.489 119.800 -0.020 0.000 2.020 200 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 200 Q C 2.240 178.235 176.000 -0.008 0.000 0.982 200 Q CA 1.243 57.036 55.803 -0.017 0.000 0.838 200 Q CB -0.291 28.425 28.738 -0.036 0.000 0.899 200 Q HN 0.234 nan 8.270 nan 0.000 0.423 201 K N 0.585 120.968 120.400 -0.029 0.000 2.280 201 K HA -0.124 4.195 4.320 -0.001 0.000 0.202 201 K C 2.086 178.674 176.600 -0.019 0.000 1.047 201 K CA 0.956 57.226 56.287 -0.029 0.000 0.942 201 K CB -0.040 32.414 32.500 -0.077 0.000 0.739 201 K HN 0.419 nan 8.250 nan 0.000 0.457 202 Q N 0.484 120.278 119.800 -0.010 0.000 2.062 202 Q HA -0.054 4.286 4.340 -0.001 0.000 0.196 202 Q C 1.867 177.936 176.000 0.115 0.000 0.967 202 Q CA 1.228 57.088 55.803 0.094 0.000 0.832 202 Q CB 0.049 28.846 28.738 0.098 0.000 0.899 202 Q HN 0.231 nan 8.270 nan 0.000 0.442 203 K N 0.262 120.697 120.400 0.059 0.000 2.148 203 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 203 K C 1.935 178.551 176.600 0.027 0.000 1.050 203 K CA 0.631 56.942 56.287 0.040 0.000 0.942 203 K CB -0.057 32.457 32.500 0.025 0.000 0.724 203 K HN 0.050 nan 8.250 nan 0.000 0.446 204 L N 0.791 122.033 121.223 0.031 0.000 1.976 204 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 204 L C 2.047 178.903 176.870 -0.023 0.000 1.071 204 L CA 1.560 56.403 54.840 0.004 0.000 0.746 204 L CB -0.408 41.679 42.059 0.047 0.000 0.890 204 L HN -0.104 nan 8.230 nan 0.000 0.432 205 V N 0.239 120.180 119.914 0.046 0.000 2.392 205 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 205 V C 3.009 179.125 176.094 0.038 0.000 1.059 205 V CA 2.232 64.577 62.300 0.075 0.000 1.051 205 V CB -1.510 30.453 31.823 0.233 0.000 0.658 205 V HN 0.640 nan 8.190 nan 0.000 0.455 206 K N -0.192 120.234 120.400 0.042 0.000 2.001 206 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 206 K C 1.981 178.568 176.600 -0.023 0.000 1.050 206 K CA 2.050 58.343 56.287 0.009 0.000 0.934 206 K CB -0.830 31.681 32.500 0.018 0.000 0.718 206 K HN 0.603 nan 8.250 nan 0.000 0.443 207 Q N -0.709 119.067 119.800 -0.041 0.000 2.137 207 Q HA 0.099 4.438 4.340 -0.001 0.000 0.198 207 Q C 0.555 176.494 176.000 -0.100 0.000 0.960 207 Q CA 0.024 55.786 55.803 -0.068 0.000 0.847 207 Q CB -0.454 28.236 28.738 -0.080 0.000 0.915 207 Q HN 0.413 nan 8.270 nan 0.000 0.448 208 L N 4.474 125.621 121.223 -0.128 0.000 2.534 208 L HA 0.065 4.404 4.340 -0.001 0.000 0.271 208 L C -2.099 174.715 176.870 -0.095 0.000 1.178 208 L CA -1.194 53.544 54.840 -0.170 0.000 0.907 208 L CB 0.131 42.069 42.059 -0.201 0.000 1.164 208 L HN -0.024 nan 8.230 nan 0.000 0.482 209 P HA -0.029 nan 4.420 nan 0.000 0.271 209 P C 0.651 177.943 177.300 -0.014 0.000 1.216 209 P CA -0.456 62.615 63.100 -0.048 0.000 0.776 209 P CB 0.898 32.564 31.700 -0.056 0.000 0.881 210 L N 3.736 124.963 121.223 0.007 0.000 2.191 210 L HA -0.129 4.210 4.340 -0.001 0.000 0.212 210 L C 2.078 178.987 176.870 0.066 0.000 1.103 210 L CA 2.495 57.358 54.840 0.039 0.000 0.769 210 L CB -1.599 40.479 42.059 0.032 0.000 0.908 210 L HN 0.468 nan 8.230 nan 0.000 0.438 211 T N -5.078 109.505 114.554 0.047 0.000 3.051 211 T HA -0.038 4.311 4.350 -0.001 0.000 0.269 211 T C 1.515 176.271 174.700 0.092 0.000 1.127 211 T CA 1.204 63.345 62.100 0.069 0.000 1.107 211 T CB -0.354 68.530 68.868 0.027 0.000 0.898 211 T HN 0.332 nan 8.240 nan 0.000 0.517 212 S N 0.054 115.788 115.700 0.057 0.000 2.603 212 S HA 0.443 4.913 4.470 -0.001 0.000 0.232 212 S C 0.333 175.086 174.600 0.254 0.000 1.016 212 S CA -0.578 57.637 58.200 0.025 0.000 0.976 212 S CB 0.178 63.344 63.200 -0.056 0.000 0.921 212 S HN 0.467 nan 8.310 nan 0.000 0.516 213 I N 1.250 121.957 120.570 0.228 0.000 2.428 213 I HA 0.377 4.546 4.170 -0.001 0.000 0.296 213 I C -0.286 175.966 176.117 0.224 0.000 0.985 213 I CA -0.456 60.976 61.300 0.220 0.000 1.260 213 I CB 1.339 39.421 38.000 0.137 0.000 1.389 213 I HN 0.143 nan 8.210 nan 0.000 0.484 214 C N 5.423 124.844 119.300 0.202 0.000 3.044 214 C HA 0.634 5.094 4.460 -0.001 0.000 0.315 214 C C -0.313 174.757 174.990 0.134 0.000 1.320 214 C CA -0.769 58.332 59.018 0.138 0.000 1.582 214 C CB 2.005 29.804 27.740 0.097 0.000 2.039 214 C HN 0.536 nan 8.230 nan 0.000 0.466 215 L N 1.906 123.197 121.223 0.113 0.000 2.334 215 L HA 0.736 5.076 4.340 -0.001 0.000 0.273 215 L C -0.097 176.840 176.870 0.112 0.000 1.013 215 L CA -0.065 54.841 54.840 0.111 0.000 0.816 215 L CB 1.423 43.539 42.059 0.094 0.000 1.278 215 L HN 0.874 nan 8.230 nan 0.000 0.431 216 E N -0.261 120.008 120.200 0.115 0.000 2.458 216 E HA 0.511 4.860 4.350 -0.001 0.000 0.278 216 E C -0.587 176.073 176.600 0.099 0.000 1.004 216 E CA -0.410 56.063 56.400 0.122 0.000 0.823 216 E CB 2.089 31.898 29.700 0.181 0.000 1.396 216 E HN 0.578 nan 8.360 nan 0.000 0.463 217 T N -2.783 111.828 114.554 0.096 0.000 3.028 217 T HA 0.158 4.507 4.350 -0.001 0.000 0.250 217 T C 0.528 175.306 174.700 0.130 0.000 0.979 217 T CA 0.664 62.809 62.100 0.075 0.000 1.004 217 T CB -0.254 68.620 68.868 0.009 0.000 1.120 217 T HN 0.673 nan 8.240 nan 0.000 0.482 218 D N 1.181 121.701 120.400 0.201 0.000 2.981 218 D HA -0.143 4.496 4.640 -0.001 0.000 0.223 218 D C -0.611 175.858 176.300 0.282 0.000 1.151 218 D CA 0.521 54.722 54.000 0.335 0.000 0.827 218 D CB -1.911 39.103 40.800 0.356 0.000 1.101 218 D HN 0.517 nan 8.370 nan 0.000 0.426 219 S N 0.781 116.590 115.700 0.181 0.000 2.593 219 S HA 0.102 4.571 4.470 -0.001 0.000 0.300 219 S C -1.192 173.633 174.600 0.374 0.000 1.267 219 S CA -0.102 58.231 58.200 0.222 0.000 1.065 219 S CB 1.111 64.388 63.200 0.129 0.000 0.807 219 S HN 0.284 nan 8.310 nan 0.000 0.499 220 P HA 0.187 nan 4.420 nan 0.000 0.255 220 P C 0.110 177.428 177.300 0.030 0.000 1.248 220 P CA 0.192 63.349 63.100 0.096 0.000 0.807 220 P CB 0.192 31.788 31.700 -0.173 0.000 1.150 221 A N 0.421 123.284 122.820 0.071 0.000 2.239 221 A HA 0.495 4.814 4.320 -0.001 0.000 0.303 221 A C 0.546 178.174 177.584 0.074 0.000 1.114 221 A CA -0.614 51.456 52.037 0.054 0.000 0.871 221 A CB -0.290 18.746 19.000 0.060 0.000 1.201 221 A HN 0.094 nan 8.150 nan 0.000 0.506 222 L N -1.200 120.059 121.223 0.059 0.000 3.660 222 L HA -0.219 4.120 4.340 -0.001 0.000 0.440 222 L C 0.917 177.809 176.870 0.036 0.000 1.262 222 L CA 0.007 54.878 54.840 0.051 0.000 0.837 222 L CB -2.292 39.816 42.059 0.080 0.000 1.689 222 L HN 0.985 nan 8.230 nan 0.000 0.890 223 G N -0.185 108.629 108.800 0.022 0.000 2.563 223 G HA2 0.478 4.437 3.960 -0.001 0.000 0.283 223 G HA3 0.478 4.437 3.960 -0.001 0.000 0.283 223 G C -1.508 173.401 174.900 0.015 0.000 1.309 223 G CA -0.469 44.640 45.100 0.016 0.000 1.022 223 G HN 0.140 nan 8.290 nan 0.000 0.501 224 P HA 0.024 nan 4.420 nan 0.000 0.223 224 P C 0.228 177.540 177.300 0.020 0.000 1.151 224 P CA 1.022 64.137 63.100 0.026 0.000 0.787 224 P CB 0.349 32.078 31.700 0.049 0.000 0.788 225 E N -0.825 119.387 120.200 0.021 0.000 2.210 225 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 225 E C -0.003 176.602 176.600 0.008 0.000 0.883 225 E CA -0.931 55.478 56.400 0.016 0.000 0.761 225 E CB 1.238 30.951 29.700 0.023 0.000 1.156 225 E HN -0.221 nan 8.360 nan 0.000 0.412 226 K N 1.851 122.254 120.400 0.004 0.000 2.382 226 K HA 0.052 4.372 4.320 -0.001 0.000 0.275 226 K C 0.402 177.000 176.600 -0.003 0.000 1.009 226 K CA -0.111 56.176 56.287 -0.000 0.000 0.970 226 K CB 0.017 32.517 32.500 -0.001 0.000 0.934 226 K HN 0.704 nan 8.250 nan 0.000 0.479 227 Q N -1.978 117.817 119.800 -0.008 0.000 2.494 227 Q HA -0.125 4.214 4.340 -0.001 0.000 0.266 227 Q C -0.728 175.262 176.000 -0.017 0.000 1.053 227 Q CA 1.125 56.919 55.803 -0.015 0.000 1.029 227 Q CB -1.962 26.769 28.738 -0.012 0.000 1.423 227 Q HN 0.519 nan 8.270 nan 0.000 0.516 228 V N 0.317 120.222 119.914 -0.015 0.000 2.531 228 V HA 0.351 4.470 4.120 -0.001 0.000 0.301 228 V C 0.356 176.433 176.094 -0.028 0.000 1.034 228 V CA -0.823 61.468 62.300 -0.013 0.000 0.865 228 V CB 1.874 33.701 31.823 0.007 0.000 0.995 228 V HN 0.255 nan 8.190 nan 0.000 0.424 229 R N 3.189 123.655 120.500 -0.056 0.000 2.537 229 R HA 0.005 4.344 4.340 -0.001 0.000 0.281 229 R C -0.013 176.242 176.300 -0.075 0.000 0.988 229 R CA 0.167 56.204 56.100 -0.106 0.000 1.077 229 R CB 0.182 30.370 30.300 -0.187 0.000 0.932 229 R HN 0.765 nan 8.270 nan 0.000 0.409 230 N N 2.500 121.161 118.700 -0.065 0.000 2.498 230 N HA 0.124 4.864 4.740 -0.001 0.000 0.287 230 N C -1.453 174.014 175.510 -0.070 0.000 1.097 230 N CA -0.279 52.738 53.050 -0.055 0.000 0.973 230 N CB 1.280 39.764 38.487 -0.006 0.000 1.153 230 N HN 0.481 nan 8.380 nan 0.000 0.472 231 E N 2.236 122.242 120.200 -0.324 0.000 2.277 231 E HA 0.393 4.742 4.350 -0.001 0.000 0.266 231 E C -1.906 174.309 176.600 -0.641 0.000 0.901 231 E CA -1.729 54.289 56.400 -0.636 0.000 0.782 231 E CB 1.722 30.444 29.700 -1.629 0.000 1.228 231 E HN 0.365 nan 8.360 nan 0.000 0.424 232 P HA -0.136 nan 4.420 nan 0.000 0.221 232 P C 0.363 177.622 177.300 -0.068 0.000 1.145 232 P CA 0.910 63.871 63.100 -0.232 0.000 0.795 232 P CB -0.013 31.563 31.700 -0.206 0.000 0.775 233 W N -1.062 120.266 121.300 0.046 0.000 2.525 233 W HA 0.021 4.685 4.660 0.007 0.000 0.259 233 W C 0.934 177.486 176.519 0.055 0.000 1.253 233 W CA 0.317 57.693 57.345 0.052 0.000 1.262 233 W CB -2.218 27.274 29.460 0.054 0.000 1.122 233 W HN -0.150 nan 8.180 nan 0.000 0.607 234 N N 1.280 120.042 118.700 0.103 0.000 2.571 234 N HA -0.072 4.667 4.740 -0.001 0.000 0.189 234 N C 1.254 176.827 175.510 0.104 0.000 1.154 234 N CA 0.558 53.685 53.050 0.129 0.000 0.907 234 N CB -0.408 38.096 38.487 0.029 0.000 0.977 234 N HN 0.286 nan 8.380 nan 0.000 0.449 235 I N 0.631 121.261 120.570 0.099 0.000 2.614 235 I HA -0.218 3.951 4.170 -0.001 0.000 0.258 235 I C 2.021 178.203 176.117 0.107 0.000 1.189 235 I CA 0.811 62.165 61.300 0.090 0.000 1.462 235 I CB -0.081 37.963 38.000 0.074 0.000 1.092 235 I HN 0.111 nan 8.210 nan 0.000 0.442 236 S N 0.021 115.797 115.700 0.127 0.000 2.406 236 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 236 S C 2.041 176.711 174.600 0.117 0.000 1.020 236 S CA 1.026 59.296 58.200 0.117 0.000 0.965 236 S CB -0.882 62.389 63.200 0.119 0.000 0.798 236 S HN 0.467 nan 8.310 nan 0.000 0.488 237 I N 2.116 122.761 120.570 0.126 0.000 2.226 237 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 237 I C 2.774 178.975 176.117 0.141 0.000 1.100 237 I CA 1.317 62.692 61.300 0.125 0.000 1.374 237 I CB -0.588 37.481 38.000 0.115 0.000 1.057 237 I HN 0.276 nan 8.210 nan 0.000 0.413 238 S N 0.674 116.450 115.700 0.126 0.000 2.353 238 S HA -0.232 4.237 4.470 -0.001 0.000 0.222 238 S C 2.282 176.982 174.600 0.167 0.000 1.035 238 S CA 1.507 59.792 58.200 0.142 0.000 1.025 238 S CB -0.500 62.767 63.200 0.112 0.000 0.902 238 S HN 0.561 nan 8.310 nan 0.000 0.440 239 A N 1.668 124.565 122.820 0.128 0.000 1.908 239 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 239 A C 2.097 179.739 177.584 0.097 0.000 1.181 239 A CA 1.373 53.473 52.037 0.106 0.000 0.627 239 A CB -0.463 18.590 19.000 0.088 0.000 0.818 239 A HN 0.354 nan 8.150 nan 0.000 0.445 240 E N -1.218 119.046 120.200 0.106 0.000 2.047 240 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 240 E C 1.844 178.491 176.600 0.078 0.000 0.987 240 E CA 1.468 57.919 56.400 0.085 0.000 0.799 240 E CB -0.574 29.181 29.700 0.092 0.000 0.752 240 E HN 0.810 nan 8.360 nan 0.000 0.449 241 Y N 1.369 121.693 120.300 0.040 0.000 2.128 241 Y HA -0.198 4.351 4.550 -0.002 0.000 0.284 241 Y C 2.215 178.133 175.900 0.030 0.000 1.154 241 Y CA 1.581 59.701 58.100 0.034 0.000 1.149 241 Y CB -0.338 38.144 38.460 0.037 0.000 0.976 241 Y HN -0.076 nan 8.280 nan 0.000 0.505 242 I N 0.239 120.832 120.570 0.039 0.000 2.179 242 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 242 I C 2.735 178.801 176.117 -0.084 0.000 1.088 242 I CA 1.216 62.509 61.300 -0.012 0.000 1.357 242 I CB -0.876 37.185 38.000 0.103 0.000 1.051 242 I HN 0.341 nan 8.210 nan 0.000 0.409 243 A N 0.139 122.933 122.820 -0.042 0.000 1.873 243 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 243 A C 2.339 179.877 177.584 -0.078 0.000 1.193 243 A CA 2.232 54.246 52.037 -0.039 0.000 0.629 243 A CB -0.849 18.146 19.000 -0.008 0.000 0.826 243 A HN 0.524 nan 8.150 nan 0.000 0.447 244 Q N -0.670 119.059 119.800 -0.119 0.000 2.046 244 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 244 Q C 2.021 177.918 176.000 -0.172 0.000 0.975 244 Q CA 1.827 57.550 55.803 -0.132 0.000 0.836 244 Q CB -0.181 28.474 28.738 -0.138 0.000 0.896 244 Q HN 0.397 nan 8.270 nan 0.000 0.428 245 V N 1.148 120.888 119.914 -0.289 0.000 2.427 245 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 245 V C 1.954 177.965 176.094 -0.139 0.000 1.051 245 V CA 1.578 63.718 62.300 -0.267 0.000 1.048 245 V CB -0.232 31.312 31.823 -0.465 0.000 0.666 245 V HN 0.249 nan 8.190 nan 0.000 0.456 246 K N -0.170 120.164 120.400 -0.111 0.000 2.426 246 K HA 0.185 4.505 4.320 -0.001 0.000 0.193 246 K C 1.430 178.001 176.600 -0.048 0.000 1.028 246 K CA 0.765 57.014 56.287 -0.062 0.000 1.047 246 K CB -0.044 32.432 32.500 -0.040 0.000 0.821 246 K HN 0.529 nan 8.250 nan 0.000 0.513 247 G N 2.966 111.732 108.800 -0.057 0.000 2.305 247 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.287 247 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.287 247 G C 0.209 175.092 174.900 -0.027 0.000 1.036 247 G CA 0.931 46.006 45.100 -0.041 0.000 0.887 247 G HN 0.480 nan 8.290 nan 0.000 0.505 248 I N -3.477 117.078 120.570 -0.025 0.000 3.206 248 I HA 0.869 5.038 4.170 -0.001 0.000 0.313 248 I C 0.532 176.644 176.117 -0.008 0.000 1.103 248 I CA -0.909 60.383 61.300 -0.013 0.000 0.985 248 I CB 1.731 39.726 38.000 -0.008 0.000 1.240 248 I HN 0.184 nan 8.210 nan 0.000 0.464 249 S N 0.978 116.678 115.700 0.000 0.000 2.572 249 S HA 0.178 4.647 4.470 -0.001 0.000 0.279 249 S C 0.957 175.564 174.600 0.012 0.000 1.341 249 S CA -0.482 57.721 58.200 0.006 0.000 1.043 249 S CB 1.102 64.308 63.200 0.009 0.000 0.887 249 S HN 0.484 nan 8.310 nan 0.000 0.516 250 V N 3.740 123.664 119.914 0.016 0.000 2.515 250 V HA -0.046 4.074 4.120 -0.001 0.000 0.250 250 V C 2.584 178.696 176.094 0.031 0.000 1.058 250 V CA 2.046 64.362 62.300 0.026 0.000 1.064 250 V CB -1.188 30.654 31.823 0.032 0.000 0.675 250 V HN 0.929 nan 8.190 nan 0.000 0.461 251 E N 0.796 121.011 120.200 0.026 0.000 2.110 251 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 251 E C 2.217 178.833 176.600 0.028 0.000 0.988 251 E CA 1.532 57.948 56.400 0.027 0.000 0.804 251 E CB -0.246 29.468 29.700 0.022 0.000 0.745 251 E HN 0.670 nan 8.360 nan 0.000 0.458 252 E N -0.461 119.753 120.200 0.024 0.000 2.077 252 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 252 E C 1.956 178.575 176.600 0.032 0.000 0.989 252 E CA 1.467 57.881 56.400 0.024 0.000 0.800 252 E CB 0.120 29.831 29.700 0.018 0.000 0.746 252 E HN 0.207 nan 8.360 nan 0.000 0.452 253 V N 1.299 121.234 119.914 0.034 0.000 2.295 253 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 253 V C 2.418 178.544 176.094 0.052 0.000 1.049 253 V CA 1.714 64.041 62.300 0.045 0.000 1.024 253 V CB -0.458 31.394 31.823 0.047 0.000 0.648 253 V HN 0.299 nan 8.190 nan 0.000 0.447 254 I N -0.089 120.510 120.570 0.049 0.000 2.163 254 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 254 I C 2.581 178.726 176.117 0.046 0.000 1.085 254 I CA 1.778 63.108 61.300 0.050 0.000 1.347 254 I CB -0.411 37.617 38.000 0.048 0.000 1.044 254 I HN 0.364 nan 8.210 nan 0.000 0.408 255 E N 0.143 120.367 120.200 0.040 0.000 2.047 255 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 255 E C 2.336 178.960 176.600 0.040 0.000 0.987 255 E CA 1.360 57.782 56.400 0.037 0.000 0.799 255 E CB -0.018 29.701 29.700 0.031 0.000 0.752 255 E HN 0.280 nan 8.360 nan 0.000 0.449 256 V N 1.336 121.277 119.914 0.045 0.000 2.323 256 V HA -0.237 3.882 4.120 -0.001 0.000 0.244 256 V C 2.718 178.851 176.094 0.064 0.000 1.041 256 V CA 2.128 64.460 62.300 0.054 0.000 1.025 256 V CB -0.960 30.896 31.823 0.055 0.000 0.656 256 V HN 0.496 nan 8.190 nan 0.000 0.451 257 T N -2.674 111.920 114.554 0.066 0.000 2.788 257 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 257 T C 1.768 176.494 174.700 0.044 0.000 1.044 257 T CA 2.071 64.213 62.100 0.071 0.000 1.139 257 T CB -0.689 68.228 68.868 0.080 0.000 0.867 257 T HN 0.423 nan 8.240 nan 0.000 0.454 258 T N 1.195 115.774 114.554 0.041 0.000 2.904 258 T HA -0.011 4.338 4.350 -0.001 0.000 0.267 258 T C 2.065 176.776 174.700 0.019 0.000 1.059 258 T CA 1.158 63.278 62.100 0.033 0.000 1.137 258 T CB -0.322 68.569 68.868 0.039 0.000 0.879 258 T HN 0.302 nan 8.240 nan 0.000 0.467 259 Q N 1.335 121.149 119.800 0.023 0.000 2.119 259 Q HA 0.002 4.342 4.340 -0.001 0.000 0.201 259 Q C 2.143 178.139 176.000 -0.006 0.000 0.972 259 Q CA 1.195 57.010 55.803 0.019 0.000 0.847 259 Q CB -0.276 28.483 28.738 0.035 0.000 0.903 259 Q HN 0.330 nan 8.270 nan 0.000 0.433 260 N N -0.272 118.424 118.700 -0.007 0.000 2.166 260 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 260 N C 1.371 176.649 175.510 -0.386 0.000 1.019 260 N CA 1.344 54.340 53.050 -0.090 0.000 0.856 260 N CB -0.452 38.086 38.487 0.085 0.000 0.993 260 N HN 0.330 nan 8.380 nan 0.000 0.426 261 A N 0.790 123.486 122.820 -0.207 0.000 1.933 261 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 261 A C 2.299 179.832 177.584 -0.085 0.000 1.175 261 A CA 0.871 52.816 52.037 -0.154 0.000 0.628 261 A CB -0.632 18.391 19.000 0.038 0.000 0.814 261 A HN 0.220 nan 8.150 nan 0.000 0.444 262 L N -0.806 120.385 121.223 -0.054 0.000 2.156 262 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 262 L C 3.130 179.969 176.870 -0.051 0.000 1.095 262 L CA 1.489 56.323 54.840 -0.010 0.000 0.770 262 L CB -0.426 41.638 42.059 0.008 0.000 0.914 262 L HN 0.498 nan 8.230 nan 0.000 0.439 263 K N 0.314 120.636 120.400 -0.129 0.000 2.044 263 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 263 K C 1.953 178.422 176.600 -0.220 0.000 1.049 263 K CA 1.368 57.590 56.287 -0.109 0.000 0.945 263 K CB -1.121 31.370 32.500 -0.015 0.000 0.724 263 K HN 0.211 nan 8.250 nan 0.000 0.440 264 L N -0.365 120.495 121.223 -0.605 0.000 2.012 264 L HA 0.148 4.488 4.340 -0.001 0.000 0.210 264 L C 0.282 176.819 176.870 -0.554 0.000 1.073 264 L CA 1.561 55.926 54.840 -0.791 0.000 0.748 264 L CB -0.372 40.822 42.059 -1.442 0.000 0.891 264 L HN 0.280 nan 8.230 nan 0.000 0.431 265 F N 0.612 120.455 119.950 -0.178 0.000 2.309 265 F HA 0.405 4.931 4.527 -0.001 0.000 0.366 265 F C -1.596 174.161 175.800 -0.071 0.000 1.104 265 F CA -2.547 55.389 58.000 -0.107 0.000 1.179 265 F CB 0.086 39.020 39.000 -0.108 0.000 1.437 265 F HN -0.011 nan 8.300 nan 0.000 0.528 266 P HA -0.119 nan 4.420 nan 0.000 0.222 266 P C 1.134 178.474 177.300 0.066 0.000 1.147 266 P CA 1.290 64.424 63.100 0.057 0.000 0.790 266 P CB 0.241 31.962 31.700 0.035 0.000 0.780 267 K N -1.095 119.351 120.400 0.077 0.000 2.366 267 K HA -0.007 4.313 4.320 -0.001 0.000 0.198 267 K C 1.776 178.420 176.600 0.073 0.000 1.044 267 K CA 0.210 56.538 56.287 0.067 0.000 0.973 267 K CB -0.545 31.981 32.500 0.042 0.000 0.767 267 K HN 0.053 nan 8.250 nan 0.000 0.475 268 L N 1.664 122.925 121.223 0.064 0.000 1.989 268 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 268 L C 2.277 179.171 176.870 0.041 0.000 1.071 268 L CA 1.767 56.626 54.840 0.031 0.000 0.749 268 L CB -0.376 41.721 42.059 0.064 0.000 0.890 268 L HN 0.041 nan 8.230 nan 0.000 0.431 269 R N -1.618 118.919 120.500 0.063 0.000 2.103 269 R HA -0.253 4.087 4.340 -0.001 0.000 0.242 269 R C 2.569 178.916 176.300 0.079 0.000 1.142 269 R CA 1.943 58.081 56.100 0.062 0.000 0.960 269 R CB -0.525 29.815 30.300 0.065 0.000 0.858 269 R HN 0.661 nan 8.270 nan 0.000 0.439 270 H N -0.394 118.678 119.070 0.004 0.000 2.343 270 H HA -0.075 4.480 4.556 -0.001 0.000 0.303 270 H C 1.972 177.298 175.328 -0.003 0.000 1.068 270 H CA 1.615 57.664 56.048 0.002 0.000 1.359 270 H CB 0.086 29.849 29.762 0.001 0.000 1.402 270 H HN 0.231 nan 8.280 nan 0.000 0.515 271 L N 1.098 122.316 121.223 -0.009 0.000 2.376 271 L HA 0.101 4.440 4.340 -0.001 0.000 0.219 271 L C 2.007 178.834 176.870 -0.071 0.000 1.133 271 L CA 0.702 55.505 54.840 -0.063 0.000 0.816 271 L CB -1.165 40.879 42.059 -0.025 0.000 0.933 271 L HN 0.062 nan 8.230 nan 0.000 0.449 272 L N 0.000 121.195 121.223 -0.047 0.000 2.949 272 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 272 L CB 0.000 42.059 42.059 0.000 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502