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 2vri_1_A DATA FIRST_RESID -9 DATA SEQUENCE KAGSAAAPFT KPFAVYKNVK FYLGDISHLV NCVSFDFVVN AANENLLHGG DATA SEQUENCE GVARAIDILT EGQLQSLSKD YISSNGPLKV GAGVMLECEK FNVFNVVGPR DATA SEQUENCE TGKHEHSLLV EAYNSILFEN GIPLMPLLSC GIFGVRIENS LKALFSCDIN DATA SEQUENCE KPLQVFVYSS NEEQAVLKFL DGL 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 -9 K HA 0.000 nan 4.320 nan 0.000 0.191 -9 K C 0.000 176.573 176.600 -0.044 0.000 0.988 -9 K CA 0.000 56.353 56.287 0.109 0.000 0.838 -9 K CB 0.000 32.605 32.500 0.176 0.000 1.064 -8 A N 1.269 124.019 122.820 -0.117 0.000 2.511 -8 A HA 0.351 4.599 4.320 -0.119 0.000 0.242 -8 A C 1.250 178.697 177.584 -0.228 0.000 1.069 -8 A CA 0.836 52.747 52.037 -0.210 0.000 0.763 -8 A CB 0.066 18.925 19.000 -0.235 0.000 1.001 -8 A HN 0.896 nan 8.150 nan 0.000 0.498 -7 G N 1.040 109.629 108.800 -0.353 0.000 2.404 -7 G HA2 0.186 4.074 3.960 -0.119 0.000 0.215 -7 G HA3 0.186 4.074 3.960 -0.119 0.000 0.215 -7 G C 0.921 175.576 174.900 -0.409 0.000 1.174 -7 G CA 1.739 46.658 45.100 -0.301 0.000 0.780 -7 G HN 1.777 nan 8.290 nan 0.000 0.537 -6 S N -2.402 112.768 115.700 -0.882 0.000 3.127 -6 S HA 0.643 5.042 4.470 -0.119 0.000 0.314 -6 S C -1.285 172.913 174.600 -0.669 0.000 1.238 -6 S CA 0.612 58.492 58.200 -0.533 0.000 1.074 -6 S CB 0.880 63.966 63.200 -0.190 0.000 1.417 -6 S HN 1.648 nan 8.310 nan 0.000 0.597 -5 A N 0.044 122.740 122.820 -0.207 0.000 2.333 -5 A HA 0.702 4.951 4.320 -0.119 0.000 0.298 -5 A C -0.252 177.375 177.584 0.070 0.000 1.239 -5 A CA 0.077 52.096 52.037 -0.030 0.000 0.896 -5 A CB -0.188 18.754 19.000 -0.097 0.000 1.421 -5 A HN 1.937 nan 8.150 nan 0.000 0.433 -4 A N 1.465 124.380 122.820 0.159 0.000 3.117 -4 A HA 0.762 5.010 4.320 -0.119 0.000 0.255 -4 A C 0.922 178.546 177.584 0.066 0.000 1.583 -4 A CA 0.798 52.886 52.037 0.086 0.000 1.234 -4 A CB -1.245 17.803 19.000 0.079 0.000 1.076 -4 A HN 2.725 nan 8.150 nan 0.000 0.653 -3 A N -0.367 122.480 122.820 0.044 0.000 2.435 -3 A HA 0.174 4.422 4.320 -0.119 0.000 0.686 -3 A C -3.110 174.531 177.584 0.094 0.000 0.138 -3 A CA -0.783 51.273 52.037 0.031 0.000 0.024 -3 A CB -1.731 17.285 19.000 0.028 0.000 3.974 -3 A HN 0.367 nan 8.150 nan 0.000 0.548 -2 P HA 0.636 nan 4.420 nan 0.000 0.269 -2 P C -0.263 177.111 177.300 0.124 0.000 1.215 -2 P CA 0.252 63.342 63.100 -0.016 0.000 0.780 -2 P CB 0.109 31.771 31.700 -0.062 0.000 0.898 -1 F N -1.967 117.984 119.950 0.002 0.000 2.668 -1 F HA 0.832 5.287 4.527 -0.120 0.000 0.309 -1 F C -0.839 174.992 175.800 0.052 0.000 1.117 -1 F CA -0.799 57.222 58.000 0.034 0.000 0.951 -1 F CB 1.407 40.438 39.000 0.052 0.000 1.323 -1 F HN 0.276 nan 8.300 nan 0.000 0.451 0 T N 0.223 114.962 114.554 0.308 0.000 2.816 0 T HA 0.394 4.672 4.350 -0.119 0.000 0.299 0 T C -1.655 173.289 174.700 0.408 0.000 1.230 0 T CA -1.025 61.228 62.100 0.256 0.000 1.007 0 T CB 1.642 70.595 68.868 0.141 0.000 1.289 0 T HN 0.745 nan 8.240 nan 0.000 0.508 1 K N 3.368 123.955 120.400 0.312 0.000 2.378 1 K HA 0.310 4.558 4.320 -0.119 0.000 0.288 1 K C -2.196 174.540 176.600 0.226 0.000 1.057 1 K CA -1.347 55.089 56.287 0.248 0.000 0.971 1 K CB 0.462 33.074 32.500 0.186 0.000 0.975 1 K HN 0.393 nan 8.250 nan 0.000 0.475 2 P HA -0.040 nan 4.420 nan 0.000 0.272 2 P C 0.124 177.363 177.300 -0.101 0.000 1.223 2 P CA -0.249 62.615 63.100 -0.393 0.000 0.784 2 P CB 0.334 31.681 31.700 -0.588 0.000 0.923 3 F N -0.295 119.632 119.950 -0.037 0.000 2.710 3 F HA 0.538 4.993 4.527 -0.122 0.000 0.298 3 F C 0.421 176.235 175.800 0.024 0.000 1.137 3 F CA -0.138 57.878 58.000 0.026 0.000 1.444 3 F CB 0.045 39.076 39.000 0.052 0.000 1.111 3 F HN 0.374 nan 8.300 nan 0.000 0.580 4 A N 0.208 122.832 122.820 -0.327 0.000 2.594 4 A HA 0.688 4.937 4.320 -0.119 0.000 0.296 4 A C -1.614 175.952 177.584 -0.029 0.000 1.061 4 A CA -0.645 51.329 52.037 -0.104 0.000 0.689 4 A CB 1.312 20.261 19.000 -0.085 0.000 1.280 4 A HN 0.066 nan 8.150 nan 0.000 0.406 5 V N 1.104 121.065 119.914 0.078 0.000 2.760 5 V HA 0.618 4.666 4.120 -0.119 0.000 0.309 5 V C -1.384 174.850 176.094 0.234 0.000 1.077 5 V CA -0.481 61.892 62.300 0.122 0.000 0.910 5 V CB 1.806 33.644 31.823 0.024 0.000 1.008 5 V HN 0.965 nan 8.190 nan 0.000 0.424 6 Y N 4.216 124.624 120.300 0.181 0.000 2.331 6 Y HA 0.521 5.000 4.550 -0.118 0.000 0.326 6 Y C 0.656 176.659 175.900 0.171 0.000 1.020 6 Y CA -0.705 57.502 58.100 0.178 0.000 1.136 6 Y CB 1.152 39.759 38.460 0.245 0.000 1.157 6 Y HN 0.797 nan 8.280 nan 0.000 0.444 7 K N 1.313 121.532 120.400 -0.302 0.000 1.804 7 K HA -0.410 3.838 4.320 -0.119 0.000 0.138 7 K C 0.558 177.138 176.600 -0.034 0.000 0.925 7 K CA 2.041 58.218 56.287 -0.184 0.000 0.308 7 K CB -0.937 31.453 32.500 -0.183 0.000 0.710 7 K HN 0.669 nan 8.250 nan 0.000 0.806 8 N N 0.812 119.518 118.700 0.010 0.000 2.463 8 N HA 0.034 4.702 4.740 -0.119 0.000 0.181 8 N C -0.358 175.131 175.510 -0.035 0.000 1.078 8 N CA 0.606 53.645 53.050 -0.018 0.000 0.902 8 N CB 0.226 38.690 38.487 -0.038 0.000 0.970 8 N HN 0.102 nan 8.380 nan 0.000 0.451 9 V N 1.992 121.914 119.914 0.013 0.000 2.370 9 V HA 0.248 4.297 4.120 -0.119 0.000 0.279 9 V C 0.114 176.115 176.094 -0.155 0.000 1.029 9 V CA -0.624 61.603 62.300 -0.122 0.000 0.870 9 V CB 1.361 33.121 31.823 -0.105 0.000 0.984 9 V HN -0.067 nan 8.190 nan 0.000 0.451 10 K N 4.657 124.888 120.400 -0.283 0.000 2.182 10 K HA 0.691 4.940 4.320 -0.119 0.000 0.262 10 K C -1.298 174.923 176.600 -0.632 0.000 0.957 10 K CA -0.310 55.775 56.287 -0.337 0.000 0.842 10 K CB 1.834 34.198 32.500 -0.227 0.000 1.099 10 K HN 0.454 nan 8.250 nan 0.000 0.438 11 F N 1.837 121.364 119.950 -0.705 0.000 2.495 11 F HA 0.424 4.878 4.527 -0.122 0.000 0.327 11 F C -0.511 174.645 175.800 -1.074 0.000 1.103 11 F CA -0.757 56.780 58.000 -0.772 0.000 0.949 11 F CB 1.161 39.559 39.000 -1.004 0.000 1.142 11 F HN 0.369 nan 8.300 nan 0.000 0.457 12 Y N 2.468 122.835 120.300 0.110 0.000 2.499 12 Y HA 0.566 5.044 4.550 -0.121 0.000 0.347 12 Y C -0.927 175.358 175.900 0.643 0.000 0.987 12 Y CA -1.229 57.075 58.100 0.341 0.000 1.044 12 Y CB 1.833 40.437 38.460 0.241 0.000 1.245 12 Y HN 0.379 nan 8.280 nan 0.000 0.461 13 L N 2.674 124.359 121.223 0.770 0.000 2.265 13 L HA 0.886 5.154 4.340 -0.119 0.000 0.289 13 L C -0.090 177.006 176.870 0.376 0.000 1.033 13 L CA 0.248 55.391 54.840 0.505 0.000 0.814 13 L CB 0.272 42.490 42.059 0.266 0.000 1.203 13 L HN 0.760 nan 8.230 nan 0.000 0.423 14 G N 3.268 112.280 108.800 0.353 0.000 2.361 14 G HA2 0.162 4.050 3.960 -0.119 0.000 0.299 14 G HA3 0.162 4.050 3.960 -0.119 0.000 0.299 14 G C -2.004 172.928 174.900 0.054 0.000 1.544 14 G CA -0.877 44.334 45.100 0.184 0.000 0.860 14 G HN 0.492 nan 8.290 nan 0.000 0.610 15 D N 0.290 120.580 120.400 -0.183 0.000 2.345 15 D HA 0.156 4.725 4.640 -0.119 0.000 0.247 15 D C 1.559 177.715 176.300 -0.240 0.000 1.108 15 D CA -0.486 53.284 54.000 -0.383 0.000 0.894 15 D CB 1.610 42.224 40.800 -0.310 0.000 1.203 15 D HN 0.284 nan 8.370 nan 0.000 0.430 16 I N 2.551 122.950 120.570 -0.285 0.000 2.454 16 I HA -0.273 3.826 4.170 -0.119 0.000 0.254 16 I C 1.778 177.699 176.117 -0.326 0.000 1.156 16 I CA 0.860 61.820 61.300 -0.566 0.000 1.433 16 I CB 0.217 37.864 38.000 -0.588 0.000 1.082 16 I HN 0.282 nan 8.210 nan 0.000 0.432 17 S N -0.532 115.058 115.700 -0.182 0.000 2.402 17 S HA -0.244 4.155 4.470 -0.119 0.000 0.229 17 S C 1.787 176.369 174.600 -0.031 0.000 1.021 17 S CA 1.385 59.521 58.200 -0.106 0.000 0.974 17 S CB -0.409 62.751 63.200 -0.067 0.000 0.800 17 S HN 0.631 nan 8.310 nan 0.000 0.484 18 H N 1.395 120.376 119.070 -0.149 0.000 2.355 18 H HA 0.265 4.749 4.556 -0.120 0.000 0.303 18 H C 1.764 177.022 175.328 -0.117 0.000 1.061 18 H CA 1.009 56.991 56.048 -0.110 0.000 1.368 18 H CB -0.477 29.220 29.762 -0.107 0.000 1.412 18 H HN 0.220 nan 8.280 nan 0.000 0.523 19 L N 0.818 121.857 121.223 -0.308 0.000 2.265 19 L HA -0.110 4.158 4.340 -0.119 0.000 0.215 19 L C 2.366 179.054 176.870 -0.303 0.000 1.117 19 L CA 1.054 55.655 54.840 -0.398 0.000 0.782 19 L CB -0.410 41.406 42.059 -0.405 0.000 0.914 19 L HN 0.318 nan 8.230 nan 0.000 0.441 20 V N -3.281 116.498 119.914 -0.226 0.000 3.026 20 V HA -0.151 3.898 4.120 -0.119 0.000 0.265 20 V C 1.532 177.751 176.094 0.207 0.000 1.121 20 V CA 1.658 63.986 62.300 0.047 0.000 1.142 20 V CB -0.741 31.174 31.823 0.152 0.000 0.730 20 V HN 0.512 nan 8.190 nan 0.000 0.503 21 N N -0.945 117.744 118.700 -0.018 0.000 2.236 21 N HA 0.150 4.819 4.740 -0.119 0.000 0.196 21 N C 1.180 176.609 175.510 -0.136 0.000 1.114 21 N CA 0.983 54.008 53.050 -0.043 0.000 0.859 21 N CB 0.579 39.040 38.487 -0.044 0.000 0.982 21 N HN 0.566 nan 8.380 nan 0.000 0.493 22 C N 0.075 119.245 119.300 -0.217 0.000 2.700 22 C HA 0.251 4.640 4.460 -0.119 0.000 0.297 22 C C 1.235 176.128 174.990 -0.161 0.000 1.293 22 C CA -0.345 58.525 59.018 -0.247 0.000 1.756 22 C CB -0.175 27.347 27.740 -0.364 0.000 2.210 22 C HN 0.190 nan 8.230 nan 0.000 0.553 23 V N -1.513 118.338 119.914 -0.105 0.000 3.102 23 V HA 0.748 4.797 4.120 -0.119 0.000 0.312 23 V C -0.475 175.696 176.094 0.128 0.000 1.135 23 V CA -0.413 61.858 62.300 -0.047 0.000 1.022 23 V CB 1.611 33.254 31.823 -0.300 0.000 1.056 23 V HN 0.056 nan 8.190 nan 0.000 0.436 24 S N 2.082 117.846 115.700 0.106 0.000 2.499 24 S HA 0.867 5.265 4.470 -0.119 0.000 0.279 24 S C -0.813 173.857 174.600 0.116 0.000 1.219 24 S CA -0.368 57.853 58.200 0.035 0.000 1.062 24 S CB 0.039 63.255 63.200 0.027 0.000 0.978 24 S HN 1.616 nan 8.310 nan 0.000 0.489 25 F N 1.643 121.568 119.950 -0.043 0.000 2.703 25 F HA 0.530 4.987 4.527 -0.116 0.000 0.308 25 F C -0.221 175.561 175.800 -0.029 0.000 1.126 25 F CA -0.972 56.983 58.000 -0.073 0.000 0.959 25 F CB 0.454 39.392 39.000 -0.104 0.000 1.297 25 F HN 0.388 nan 8.300 nan 0.000 0.441 26 D N 1.058 121.510 120.400 0.087 0.000 2.324 26 D HA 0.140 4.709 4.640 -0.119 0.000 0.212 26 D C -0.179 176.369 176.300 0.413 0.000 0.984 26 D CA 1.423 55.509 54.000 0.144 0.000 0.885 26 D CB 0.684 41.605 40.800 0.203 0.000 0.996 26 D HN 0.404 nan 8.370 nan 0.000 0.505 27 F N -1.047 119.138 119.950 0.392 0.000 2.645 27 F HA 0.540 4.993 4.527 -0.122 0.000 0.310 27 F C -1.077 174.914 175.800 0.319 0.000 1.102 27 F CA -1.494 56.729 58.000 0.371 0.000 0.952 27 F CB 1.417 40.541 39.000 0.206 0.000 1.326 27 F HN -0.329 nan 8.300 nan 0.000 0.456 28 V N 2.786 122.907 119.914 0.345 0.000 2.532 28 V HA 0.722 4.770 4.120 -0.119 0.000 0.295 28 V C -1.050 175.192 176.094 0.246 0.000 1.041 28 V CA -0.657 61.669 62.300 0.044 0.000 0.926 28 V CB 1.780 33.529 31.823 -0.122 0.000 0.992 28 V HN 0.783 nan 8.190 nan 0.000 0.457 29 V N 6.116 126.130 119.914 0.168 0.000 2.394 29 V HA 0.402 4.450 4.120 -0.119 0.000 0.282 29 V C 0.037 176.189 176.094 0.096 0.000 1.031 29 V CA -0.612 61.831 62.300 0.239 0.000 0.881 29 V CB 1.546 33.510 31.823 0.235 0.000 0.982 29 V HN 0.951 nan 8.190 nan 0.000 0.451 30 N N 3.930 122.648 118.700 0.031 0.000 2.422 30 N HA 0.442 5.110 4.740 -0.119 0.000 0.266 30 N C -0.108 175.355 175.510 -0.078 0.000 1.007 30 N CA -0.372 52.647 53.050 -0.052 0.000 0.941 30 N CB 1.696 40.104 38.487 -0.131 0.000 1.115 30 N HN 0.798 nan 8.380 nan 0.000 0.492 31 A N 2.981 125.741 122.820 -0.099 0.000 2.666 31 A HA 0.590 4.838 4.320 -0.119 0.000 0.301 31 A C 0.357 177.850 177.584 -0.152 0.000 1.470 31 A CA -0.393 51.553 52.037 -0.152 0.000 1.159 31 A CB -0.976 17.899 19.000 -0.208 0.000 1.116 31 A HN 0.797 nan 8.150 nan 0.000 0.548 32 A N 3.251 126.009 122.820 -0.104 0.000 2.256 32 A HA 0.676 4.925 4.320 -0.119 0.000 0.318 32 A C 0.330 177.903 177.584 -0.019 0.000 1.103 32 A CA -0.566 51.456 52.037 -0.024 0.000 0.860 32 A CB 0.370 19.387 19.000 0.028 0.000 1.182 32 A HN 0.946 nan 8.150 nan 0.000 0.501 33 N N -0.748 117.971 118.700 0.031 0.000 2.476 33 N HA 0.384 5.052 4.740 -0.119 0.000 0.276 33 N C -0.028 175.521 175.510 0.065 0.000 1.204 33 N CA -0.457 52.665 53.050 0.120 0.000 0.974 33 N CB 0.358 38.928 38.487 0.138 0.000 1.204 33 N HN 0.533 nan 8.380 nan 0.000 0.543 34 E N -0.613 119.634 120.200 0.078 0.000 2.153 34 E HA -0.099 4.180 4.350 -0.119 0.000 0.194 34 E C 0.493 177.108 176.600 0.026 0.000 0.988 34 E CA 1.136 57.562 56.400 0.042 0.000 0.811 34 E CB -0.189 29.531 29.700 0.034 0.000 0.746 34 E HN 0.498 nan 8.360 nan 0.000 0.466 35 N N 0.296 118.999 118.700 0.006 0.000 2.398 35 N HA 0.057 4.725 4.740 -0.119 0.000 0.188 35 N C -0.062 175.406 175.510 -0.071 0.000 1.122 35 N CA 0.217 53.257 53.050 -0.016 0.000 0.866 35 N CB 0.391 38.865 38.487 -0.021 0.000 0.970 35 N HN 0.114 nan 8.380 nan 0.000 0.462 36 L N 0.468 121.621 121.223 -0.117 0.000 3.634 36 L HA -0.214 4.054 4.340 -0.119 0.000 0.423 36 L C -0.782 175.680 176.870 -0.681 0.000 1.253 36 L CA 0.297 54.939 54.840 -0.331 0.000 0.885 36 L CB -1.806 40.180 42.059 -0.121 0.000 1.789 36 L HN 0.165 nan 8.230 nan 0.000 0.904 37 L N 0.856 121.816 121.223 -0.438 0.000 2.259 37 L HA 0.291 4.559 4.340 -0.119 0.000 0.288 37 L C 0.916 177.618 176.870 -0.281 0.000 1.051 37 L CA -0.528 54.118 54.840 -0.323 0.000 0.824 37 L CB 0.652 42.637 42.059 -0.124 0.000 1.206 37 L HN 0.146 nan 8.230 nan 0.000 0.429 38 H N 3.251 122.319 119.070 -0.004 0.000 2.579 38 H HA 0.170 4.653 4.556 -0.121 0.000 0.289 38 H C 1.366 176.689 175.328 -0.009 0.000 1.270 38 H CA -0.189 55.851 56.048 -0.014 0.000 1.060 38 H CB 0.530 30.282 29.762 -0.016 0.000 1.554 38 H HN 0.811 nan 8.280 nan 0.000 0.515 39 G N -0.216 108.624 108.800 0.067 0.000 2.572 39 G HA2 0.120 4.008 3.960 -0.119 0.000 0.216 39 G HA3 0.120 4.008 3.960 -0.119 0.000 0.216 39 G C 0.803 175.727 174.900 0.041 0.000 1.133 39 G CA 0.487 45.615 45.100 0.046 0.000 0.791 39 G HN 0.519 nan 8.290 nan 0.000 0.538 40 G N -2.606 106.218 108.800 0.040 0.000 2.695 40 G HA2 0.626 4.515 3.960 -0.119 0.000 0.290 40 G HA3 0.626 4.515 3.960 -0.119 0.000 0.290 40 G C 0.299 175.212 174.900 0.022 0.000 1.410 40 G CA 0.020 45.137 45.100 0.029 0.000 0.844 40 G HN 1.198 nan 8.290 nan 0.000 0.478 41 G N -1.203 107.613 108.800 0.026 0.000 2.569 41 G HA2 -0.062 3.827 3.960 -0.119 0.000 0.259 41 G HA3 -0.062 3.827 3.960 -0.119 0.000 0.259 41 G C 1.297 176.222 174.900 0.041 0.000 1.263 41 G CA 0.793 45.907 45.100 0.024 0.000 0.928 41 G HN 1.871 nan 8.290 nan 0.000 0.572 42 V N 1.002 120.925 119.914 0.015 0.000 2.490 42 V HA 0.090 4.138 4.120 -0.119 0.000 0.250 42 V C 3.259 179.345 176.094 -0.013 0.000 1.061 42 V CA 3.368 65.690 62.300 0.037 0.000 1.064 42 V CB -1.110 30.734 31.823 0.034 0.000 0.670 42 V HN 1.989 nan 8.190 nan 0.000 0.461 43 A N 0.242 123.046 122.820 -0.027 0.000 1.892 43 A HA -0.302 3.946 4.320 -0.119 0.000 0.218 43 A C 2.426 179.987 177.584 -0.039 0.000 1.188 43 A CA 2.299 54.308 52.037 -0.047 0.000 0.631 43 A CB -0.738 18.325 19.000 0.104 0.000 0.822 43 A HN 0.607 nan 8.150 nan 0.000 0.447 44 R N -0.565 119.945 120.500 0.018 0.000 2.075 44 R HA -0.051 4.218 4.340 -0.119 0.000 0.232 44 R C 2.346 178.639 176.300 -0.012 0.000 1.126 44 R CA 1.346 57.459 56.100 0.022 0.000 0.963 44 R CB -0.431 29.890 30.300 0.034 0.000 0.858 44 R HN 0.439 nan 8.270 nan 0.000 0.435 45 A N 1.314 124.127 122.820 -0.013 0.000 1.892 45 A HA -0.186 4.062 4.320 -0.119 0.000 0.218 45 A C 2.151 179.674 177.584 -0.101 0.000 1.188 45 A CA 1.708 53.723 52.037 -0.037 0.000 0.631 45 A CB -0.584 18.415 19.000 -0.002 0.000 0.822 45 A HN 0.373 nan 8.150 nan 0.000 0.447 46 I N -0.594 119.894 120.570 -0.136 0.000 2.252 46 I HA -0.217 3.882 4.170 -0.119 0.000 0.245 46 I C 2.302 178.316 176.117 -0.172 0.000 1.102 46 I CA 1.669 62.838 61.300 -0.219 0.000 1.385 46 I CB -0.470 37.390 38.000 -0.234 0.000 1.064 46 I HN 0.328 nan 8.210 nan 0.000 0.414 47 D N 1.464 121.784 120.400 -0.133 0.000 2.116 47 D HA -0.198 4.371 4.640 -0.119 0.000 0.193 47 D C 2.146 178.429 176.300 -0.027 0.000 0.998 47 D CA 1.606 55.565 54.000 -0.070 0.000 0.836 47 D CB -0.089 40.705 40.800 -0.011 0.000 0.951 47 D HN 0.291 nan 8.370 nan 0.000 0.449 48 I N -0.065 120.489 120.570 -0.027 0.000 2.226 48 I HA -0.255 3.843 4.170 -0.119 0.000 0.245 48 I C 2.451 178.565 176.117 -0.005 0.000 1.100 48 I CA 0.569 61.864 61.300 -0.008 0.000 1.374 48 I CB -0.212 37.784 38.000 -0.007 0.000 1.057 48 I HN 0.110 nan 8.210 nan 0.000 0.413 49 L N 0.353 121.546 121.223 -0.050 0.000 2.081 49 L HA -0.236 4.033 4.340 -0.119 0.000 0.212 49 L C 2.457 179.384 176.870 0.095 0.000 1.080 49 L CA 2.085 56.907 54.840 -0.031 0.000 0.754 49 L CB -0.901 40.990 42.059 -0.280 0.000 0.893 49 L HN 0.450 nan 8.230 nan 0.000 0.433 50 T N -4.069 110.520 114.554 0.058 0.000 3.219 50 T HA 0.072 4.350 4.350 -0.119 0.000 0.249 50 T C 0.573 175.328 174.700 0.091 0.000 1.099 50 T CA -0.155 62.027 62.100 0.137 0.000 0.988 50 T CB -0.191 68.739 68.868 0.103 0.000 0.999 50 T HN 0.412 nan 8.240 nan 0.000 0.550 51 E N 0.277 120.517 120.200 0.066 0.000 2.389 51 E HA -0.227 4.051 4.350 -0.119 0.000 0.243 51 E C 1.049 177.677 176.600 0.047 0.000 1.154 51 E CA 0.325 56.756 56.400 0.053 0.000 0.723 51 E CB -1.865 27.869 29.700 0.057 0.000 1.261 51 E HN 0.913 nan 8.360 nan 0.000 0.390 52 G N -0.447 108.379 108.800 0.044 0.000 2.199 52 G HA2 -0.430 3.458 3.960 -0.119 0.000 0.254 52 G HA3 -0.430 3.458 3.960 -0.119 0.000 0.254 52 G C 0.744 175.678 174.900 0.056 0.000 0.982 52 G CA 0.648 45.776 45.100 0.048 0.000 0.632 52 G HN 0.416 nan 8.290 nan 0.000 0.529 53 Q N -0.703 119.132 119.800 0.058 0.000 2.124 53 Q HA 0.084 4.353 4.340 -0.119 0.000 0.202 53 Q C 2.622 178.662 176.000 0.065 0.000 0.977 53 Q CA 1.514 57.355 55.803 0.063 0.000 0.850 53 Q CB -0.144 28.637 28.738 0.071 0.000 0.901 53 Q HN 0.595 nan 8.270 nan 0.000 0.429 54 L N 0.904 122.156 121.223 0.048 0.000 2.012 54 L HA -0.259 4.009 4.340 -0.119 0.000 0.210 54 L C 2.316 179.259 176.870 0.121 0.000 1.073 54 L CA 2.026 56.881 54.840 0.026 0.000 0.748 54 L CB -0.564 41.432 42.059 -0.103 0.000 0.891 54 L HN 0.132 nan 8.230 nan 0.000 0.431 55 Q N -0.520 119.379 119.800 0.166 0.000 2.124 55 Q HA -0.154 4.115 4.340 -0.119 0.000 0.202 55 Q C 2.375 178.450 176.000 0.125 0.000 0.977 55 Q CA 1.975 57.910 55.803 0.220 0.000 0.850 55 Q CB -0.347 28.486 28.738 0.158 0.000 0.901 55 Q HN 0.789 nan 8.270 nan 0.000 0.429 56 S N -0.911 114.845 115.700 0.094 0.000 2.371 56 S HA -0.059 4.339 4.470 -0.119 0.000 0.224 56 S C 1.947 176.596 174.600 0.081 0.000 1.029 56 S CA 0.834 59.077 58.200 0.072 0.000 0.978 56 S CB -0.540 62.694 63.200 0.057 0.000 0.833 56 S HN 0.428 nan 8.310 nan 0.000 0.466 57 L N 1.456 122.733 121.223 0.090 0.000 2.083 57 L HA -0.055 4.213 4.340 -0.119 0.000 0.209 57 L C 2.885 179.835 176.870 0.133 0.000 1.083 57 L CA 1.255 56.155 54.840 0.099 0.000 0.752 57 L CB -0.722 41.388 42.059 0.085 0.000 0.899 57 L HN 0.359 nan 8.230 nan 0.000 0.433 58 S N -0.232 115.556 115.700 0.146 0.000 2.368 58 S HA -0.167 4.231 4.470 -0.119 0.000 0.225 58 S C 1.914 176.597 174.600 0.138 0.000 1.030 58 S CA 1.154 59.454 58.200 0.168 0.000 0.999 58 S CB -0.086 63.234 63.200 0.200 0.000 0.844 58 S HN 0.353 nan 8.310 nan 0.000 0.459 59 K N 1.003 121.456 120.400 0.088 0.000 2.063 59 K HA -0.144 4.104 4.320 -0.119 0.000 0.208 59 K C 1.678 178.312 176.600 0.056 0.000 1.048 59 K CA 1.573 57.892 56.287 0.054 0.000 0.928 59 K CB -0.293 32.229 32.500 0.038 0.000 0.713 59 K HN 0.267 nan 8.250 nan 0.000 0.442 60 D N 0.064 120.507 120.400 0.072 0.000 2.097 60 D HA -0.189 4.379 4.640 -0.119 0.000 0.195 60 D C 1.773 178.106 176.300 0.056 0.000 0.989 60 D CA 1.116 55.150 54.000 0.057 0.000 0.827 60 D CB -0.452 40.389 40.800 0.068 0.000 0.966 60 D HN 0.219 nan 8.370 nan 0.000 0.456 61 Y N 1.414 121.722 120.300 0.012 0.000 2.128 61 Y HA -0.213 4.264 4.550 -0.122 0.000 0.284 61 Y C 2.181 178.080 175.900 -0.001 0.000 1.154 61 Y CA 1.353 59.458 58.100 0.008 0.000 1.149 61 Y CB -0.153 38.314 38.460 0.012 0.000 0.976 61 Y HN -0.126 nan 8.280 nan 0.000 0.505 62 I N -0.588 119.999 120.570 0.028 0.000 2.226 62 I HA -0.304 3.794 4.170 -0.119 0.000 0.245 62 I C 2.693 178.742 176.117 -0.114 0.000 1.100 62 I CA 1.833 63.103 61.300 -0.049 0.000 1.374 62 I CB -1.597 36.424 38.000 0.035 0.000 1.057 62 I HN 0.297 nan 8.210 nan 0.000 0.413 63 S N 0.292 115.949 115.700 -0.072 0.000 2.370 63 S HA -0.160 4.238 4.470 -0.119 0.000 0.226 63 S C 2.231 176.769 174.600 -0.103 0.000 1.033 63 S CA 2.100 60.261 58.200 -0.067 0.000 1.011 63 S CB 0.001 63.179 63.200 -0.036 0.000 0.852 63 S HN 0.436 nan 8.310 nan 0.000 0.457 64 S N 1.082 116.690 115.700 -0.152 0.000 2.406 64 S HA 0.177 4.576 4.470 -0.119 0.000 0.224 64 S C 1.494 175.951 174.600 -0.238 0.000 1.030 64 S CA 0.527 58.625 58.200 -0.170 0.000 0.958 64 S CB -0.115 62.993 63.200 -0.154 0.000 0.811 64 S HN 0.609 nan 8.310 nan 0.000 0.489 65 N N -0.022 118.433 118.700 -0.408 0.000 2.257 65 N HA 0.252 4.921 4.740 -0.119 0.000 0.200 65 N C 0.741 176.079 175.510 -0.288 0.000 1.163 65 N CA 0.651 53.433 53.050 -0.447 0.000 0.891 65 N CB 1.304 39.248 38.487 -0.904 0.000 1.067 65 N HN 0.395 nan 8.380 nan 0.000 0.497 66 G N 2.322 110.982 108.800 -0.233 0.000 2.795 66 G HA2 -0.182 3.706 3.960 -0.119 0.000 0.664 66 G HA3 -0.182 3.706 3.960 -0.119 0.000 0.664 66 G C -2.983 171.907 174.900 -0.015 0.000 1.381 66 G CA -1.010 44.032 45.100 -0.097 0.000 0.853 66 G HN -0.032 nan 8.290 nan 0.000 0.545 67 P HA 0.311 nan 4.420 nan 0.000 0.267 67 P C 0.670 178.026 177.300 0.093 0.000 1.200 67 P CA -0.185 62.952 63.100 0.062 0.000 0.772 67 P CB 0.395 32.111 31.700 0.027 0.000 0.855 68 L N 2.079 123.370 121.223 0.114 0.000 2.453 68 L HA 0.090 4.359 4.340 -0.119 0.000 0.272 68 L C 1.307 178.203 176.870 0.043 0.000 1.182 68 L CA -0.082 54.808 54.840 0.084 0.000 0.858 68 L CB 0.026 42.095 42.059 0.018 0.000 1.120 68 L HN 0.388 nan 8.230 nan 0.000 0.474 69 K N 1.958 122.379 120.400 0.036 0.000 2.382 69 K HA 0.161 4.410 4.320 -0.119 0.000 0.275 69 K C -0.605 176.001 176.600 0.011 0.000 1.009 69 K CA -0.595 55.703 56.287 0.019 0.000 0.970 69 K CB 0.868 33.379 32.500 0.018 0.000 0.934 69 K HN 0.303 nan 8.250 nan 0.000 0.479 70 V N 4.054 123.971 119.914 0.006 0.000 2.644 70 V HA 0.059 4.108 4.120 -0.119 0.000 0.305 70 V C 1.461 177.556 176.094 0.001 0.000 1.053 70 V CA 1.679 63.982 62.300 0.004 0.000 1.186 70 V CB 0.260 32.079 31.823 -0.007 0.000 0.895 70 V HN 1.166 nan 8.190 nan 0.000 0.490 71 G N 3.247 112.044 108.800 -0.005 0.000 2.213 71 G HA2 -0.055 3.833 3.960 -0.119 0.000 0.236 71 G HA3 -0.055 3.833 3.960 -0.119 0.000 0.236 71 G C 0.284 175.197 174.900 0.020 0.000 0.991 71 G CA 0.164 45.263 45.100 -0.002 0.000 0.629 71 G HN 1.509 nan 8.290 nan 0.000 0.517 72 A N -0.230 122.596 122.820 0.009 0.000 2.299 72 A HA 0.991 5.239 4.320 -0.119 0.000 0.332 72 A C 0.509 178.053 177.584 -0.066 0.000 1.131 72 A CA 0.473 52.523 52.037 0.021 0.000 0.844 72 A CB 1.599 20.613 19.000 0.023 0.000 1.251 72 A HN 1.871 nan 8.150 nan 0.000 0.486 73 G N -1.555 107.193 108.800 -0.087 0.000 2.672 73 G HA2 0.615 4.504 3.960 -0.119 0.000 0.292 73 G HA3 0.615 4.504 3.960 -0.119 0.000 0.292 73 G C -1.756 172.889 174.900 -0.425 0.000 1.375 73 G CA -0.324 44.454 45.100 -0.535 0.000 0.890 73 G HN 1.609 nan 8.290 nan 0.000 0.476 74 V N 1.478 120.983 119.914 -0.681 0.000 2.733 74 V HA 0.699 4.747 4.120 -0.119 0.000 0.306 74 V C -0.757 175.175 176.094 -0.270 0.000 1.084 74 V CA -0.923 61.157 62.300 -0.366 0.000 0.905 74 V CB 1.837 33.264 31.823 -0.660 0.000 1.010 74 V HN 0.921 nan 8.190 nan 0.000 0.424 75 M N 7.383 127.029 119.600 0.078 0.000 2.162 75 M HA 0.529 4.938 4.480 -0.119 0.000 0.356 75 M C -1.356 174.944 176.300 -0.001 0.000 1.303 75 M CA 0.461 55.835 55.300 0.123 0.000 1.116 75 M CB 0.446 33.104 32.600 0.095 0.000 1.632 75 M HN 0.572 nan 8.290 nan 0.000 0.469 76 L N 5.613 126.839 121.223 0.005 0.000 2.343 76 L HA 0.438 4.707 4.340 -0.119 0.000 0.278 76 L C -0.477 176.429 176.870 0.059 0.000 0.996 76 L CA -0.502 54.347 54.840 0.014 0.000 0.831 76 L CB 1.506 43.560 42.059 -0.008 0.000 1.232 76 L HN 0.654 nan 8.230 nan 0.000 0.413 77 E N 2.816 123.053 120.200 0.062 0.000 2.089 77 E HA 0.284 4.562 4.350 -0.119 0.000 0.284 77 E C -0.733 175.915 176.600 0.080 0.000 1.023 77 E CA -0.485 55.961 56.400 0.077 0.000 0.819 77 E CB 1.293 31.027 29.700 0.057 0.000 1.076 77 E HN 0.529 nan 8.360 nan 0.000 0.396 78 C N 1.795 121.160 119.300 0.109 0.000 2.464 78 C HA 0.105 4.494 4.460 -0.119 0.000 0.398 78 C C 2.189 177.231 174.990 0.088 0.000 1.451 78 C CA -0.537 58.545 59.018 0.108 0.000 1.986 78 C CB 0.866 28.696 27.740 0.150 0.000 2.004 78 C HN 0.866 nan 8.230 nan 0.000 0.530 79 E N 0.041 120.286 120.200 0.076 0.000 2.051 79 E HA -0.149 4.129 4.350 -0.119 0.000 0.192 79 E C 1.439 178.032 176.600 -0.012 0.000 0.991 79 E CA 1.284 57.704 56.400 0.034 0.000 0.799 79 E CB 0.103 29.823 29.700 0.035 0.000 0.748 79 E HN 0.480 nan 8.360 nan 0.000 0.449 80 K N -1.028 119.356 120.400 -0.025 0.000 2.360 80 K HA 0.150 4.399 4.320 -0.119 0.000 0.196 80 K C -0.387 175.896 176.600 -0.528 0.000 1.049 80 K CA 0.107 56.227 56.287 -0.279 0.000 1.049 80 K CB 1.079 33.355 32.500 -0.373 0.000 0.881 80 K HN -0.021 nan 8.250 nan 0.000 0.542 81 F N 1.016 121.015 119.950 0.081 0.000 2.596 81 F HA 0.301 4.759 4.527 -0.116 0.000 0.311 81 F C -0.315 175.560 175.800 0.125 0.000 1.116 81 F CA -1.257 56.823 58.000 0.134 0.000 0.957 81 F CB 1.328 40.408 39.000 0.135 0.000 1.250 81 F HN -0.223 nan 8.300 nan 0.000 0.444 82 N N 2.022 120.935 118.700 0.355 0.000 2.434 82 N HA 0.480 5.148 4.740 -0.119 0.000 0.272 82 N C -1.087 174.627 175.510 0.340 0.000 1.040 82 N CA -0.223 52.993 53.050 0.278 0.000 0.956 82 N CB 2.067 40.689 38.487 0.225 0.000 1.108 82 N HN 0.244 nan 8.380 nan 0.000 0.481 83 V N 3.253 123.305 119.914 0.230 0.000 2.409 83 V HA 0.332 4.380 4.120 -0.119 0.000 0.291 83 V C -0.421 175.787 176.094 0.189 0.000 1.020 83 V CA -0.884 61.535 62.300 0.199 0.000 0.848 83 V CB 1.011 32.866 31.823 0.053 0.000 0.990 83 V HN 0.505 nan 8.190 nan 0.000 0.430 84 F N 5.446 125.462 119.950 0.109 0.000 2.391 84 F HA 0.459 4.917 4.527 -0.115 0.000 0.359 84 F C 0.631 176.440 175.800 0.014 0.000 1.122 84 F CA -0.259 57.744 58.000 0.006 0.000 1.120 84 F CB 0.602 39.598 39.000 -0.007 0.000 1.142 84 F HN 0.489 nan 8.300 nan 0.000 0.483 85 N N 6.248 124.613 118.700 -0.557 0.000 2.426 85 N HA 0.304 4.972 4.740 -0.119 0.000 0.257 85 N C -1.324 173.808 175.510 -0.630 0.000 1.002 85 N CA -0.223 52.574 53.050 -0.422 0.000 0.942 85 N CB 2.393 40.719 38.487 -0.268 0.000 1.112 85 N HN 0.396 nan 8.380 nan 0.000 0.499 86 V N 2.969 122.640 119.914 -0.405 0.000 2.735 86 V HA 0.392 4.441 4.120 -0.119 0.000 0.310 86 V C -0.788 175.209 176.094 -0.161 0.000 1.061 86 V CA -0.645 61.455 62.300 -0.333 0.000 0.913 86 V CB 2.271 33.978 31.823 -0.194 0.000 1.005 86 V HN 0.270 nan 8.190 nan 0.000 0.428 87 V N 6.350 126.202 119.914 -0.102 0.000 2.328 87 V HA 0.619 4.668 4.120 -0.119 0.000 0.278 87 V C 0.911 177.009 176.094 0.007 0.000 1.021 87 V CA 0.042 62.337 62.300 -0.008 0.000 0.838 87 V CB 1.020 32.859 31.823 0.028 0.000 0.999 87 V HN 1.016 nan 8.190 nan 0.000 0.447 88 G N 6.358 115.183 108.800 0.042 0.000 2.539 88 G HA2 0.540 4.429 3.960 -0.119 0.000 0.258 88 G HA3 0.540 4.429 3.960 -0.119 0.000 0.258 88 G C -2.469 172.539 174.900 0.180 0.000 1.202 88 G CA -1.047 44.081 45.100 0.048 0.000 0.851 88 G HN 0.541 nan 8.290 nan 0.000 0.556 89 P HA 0.235 nan 4.420 nan 0.000 0.276 89 P C -0.306 176.964 177.300 -0.051 0.000 1.252 89 P CA -0.481 62.620 63.100 0.002 0.000 0.802 89 P CB 1.400 33.103 31.700 0.006 0.000 1.035 90 R N -0.377 119.940 120.500 -0.304 0.000 2.560 90 R HA 0.316 4.585 4.340 -0.119 0.000 0.270 90 R C 0.805 177.045 176.300 -0.100 0.000 1.074 90 R CA -0.324 55.582 56.100 -0.323 0.000 1.140 90 R CB 0.018 30.033 30.300 -0.475 0.000 1.073 90 R HN 0.422 nan 8.270 nan 0.000 0.527 91 T N 0.259 114.791 114.554 -0.038 0.000 2.940 91 T HA 0.383 4.662 4.350 -0.119 0.000 0.309 91 T C 0.483 175.168 174.700 -0.025 0.000 1.056 91 T CA 1.127 63.225 62.100 -0.003 0.000 1.137 91 T CB 0.250 69.130 68.868 0.019 0.000 0.976 91 T HN 0.768 nan 8.240 nan 0.000 0.547 92 G N 3.399 112.190 108.800 -0.015 0.000 2.291 92 G HA2 0.071 3.959 3.960 -0.119 0.000 0.249 92 G HA3 0.071 3.959 3.960 -0.119 0.000 0.249 92 G C -0.807 174.063 174.900 -0.050 0.000 1.340 92 G CA -0.539 44.540 45.100 -0.035 0.000 1.017 92 G HN 0.858 nan 8.290 nan 0.000 0.470 93 K N 0.604 120.939 120.400 -0.108 0.000 2.489 93 K HA 0.305 4.553 4.320 -0.119 0.000 0.278 93 K C 0.775 177.269 176.600 -0.177 0.000 1.000 93 K CA 0.889 57.018 56.287 -0.264 0.000 1.012 93 K CB -0.109 32.148 32.500 -0.404 0.000 0.903 93 K HN 0.781 nan 8.250 nan 0.000 0.485 94 H N 0.366 119.457 119.070 0.035 0.000 3.211 94 H HA -0.202 4.280 4.556 -0.123 0.000 0.240 94 H C 1.007 176.365 175.328 0.051 0.000 1.148 94 H CA 1.415 57.491 56.048 0.045 0.000 1.160 94 H CB -1.568 28.209 29.762 0.026 0.000 1.232 94 H HN 0.909 nan 8.280 nan 0.000 0.321 95 E N 0.741 121.017 120.200 0.126 0.000 2.118 95 E HA -0.246 4.032 4.350 -0.119 0.000 0.195 95 E C 1.902 178.578 176.600 0.127 0.000 0.992 95 E CA 1.786 58.248 56.400 0.102 0.000 0.804 95 E CB -0.334 29.412 29.700 0.076 0.000 0.741 95 E HN 0.707 nan 8.360 nan 0.000 0.458 96 H N 1.600 120.723 119.070 0.088 0.000 2.299 96 H HA -0.070 4.414 4.556 -0.121 0.000 0.302 96 H C 2.246 177.636 175.328 0.104 0.000 1.078 96 H CA 2.785 58.892 56.048 0.097 0.000 1.323 96 H CB -0.204 29.613 29.762 0.091 0.000 1.381 96 H HN 0.286 nan 8.280 nan 0.000 0.498 97 S N 0.123 115.879 115.700 0.093 0.000 2.399 97 S HA -0.124 4.275 4.470 -0.119 0.000 0.231 97 S C 2.232 176.820 174.600 -0.019 0.000 1.022 97 S CA 1.290 59.506 58.200 0.025 0.000 0.983 97 S CB -0.598 62.669 63.200 0.111 0.000 0.803 97 S HN 0.444 nan 8.310 nan 0.000 0.480 98 L N 0.476 121.708 121.223 0.014 0.000 2.109 98 L HA 0.063 4.331 4.340 -0.119 0.000 0.207 98 L C 2.602 179.445 176.870 -0.045 0.000 1.086 98 L CA 0.863 55.701 54.840 -0.003 0.000 0.760 98 L CB -0.563 41.510 42.059 0.023 0.000 0.910 98 L HN 0.286 nan 8.230 nan 0.000 0.437 99 L N -1.009 120.176 121.223 -0.063 0.000 2.056 99 L HA -0.188 4.080 4.340 -0.119 0.000 0.207 99 L C 2.528 179.360 176.870 -0.063 0.000 1.078 99 L CA 0.818 55.590 54.840 -0.114 0.000 0.749 99 L CB -0.451 41.597 42.059 -0.019 0.000 0.901 99 L HN 0.028 nan 8.230 nan 0.000 0.433 100 V N -0.051 119.810 119.914 -0.088 0.000 2.332 100 V HA -0.339 3.709 4.120 -0.119 0.000 0.248 100 V C 2.477 178.584 176.094 0.021 0.000 1.055 100 V CA 2.147 64.428 62.300 -0.032 0.000 1.038 100 V CB -0.470 31.259 31.823 -0.158 0.000 0.651 100 V HN 0.519 nan 8.190 nan 0.000 0.450 101 E N 0.094 120.297 120.200 0.005 0.000 2.085 101 E HA -0.237 4.042 4.350 -0.119 0.000 0.194 101 E C 2.217 178.849 176.600 0.054 0.000 0.994 101 E CA 1.450 57.879 56.400 0.047 0.000 0.801 101 E CB -0.259 29.464 29.700 0.039 0.000 0.743 101 E HN 0.578 nan 8.360 nan 0.000 0.453 102 A N -0.038 122.767 122.820 -0.025 0.000 1.898 102 A HA -0.169 4.079 4.320 -0.119 0.000 0.216 102 A C 1.901 179.470 177.584 -0.025 0.000 1.181 102 A CA 1.373 53.371 52.037 -0.064 0.000 0.620 102 A CB -0.853 18.012 19.000 -0.225 0.000 0.819 102 A HN 0.400 nan 8.150 nan 0.000 0.442 103 Y N 0.674 120.981 120.300 0.011 0.000 2.242 103 Y HA -0.139 4.343 4.550 -0.114 0.000 0.291 103 Y C 2.508 178.372 175.900 -0.060 0.000 1.137 103 Y CA 1.140 59.224 58.100 -0.028 0.000 1.181 103 Y CB -0.469 37.942 38.460 -0.082 0.000 0.989 103 Y HN 0.318 nan 8.280 nan 0.000 0.527 104 N N -0.436 118.311 118.700 0.077 0.000 2.149 104 N HA -0.157 4.511 4.740 -0.119 0.000 0.188 104 N C 1.926 177.410 175.510 -0.042 0.000 1.019 104 N CA 1.524 54.503 53.050 -0.118 0.000 0.857 104 N CB -0.305 38.141 38.487 -0.069 0.000 0.997 104 N HN 0.242 nan 8.380 nan 0.000 0.426 105 S N 1.202 117.022 115.700 0.199 0.000 2.370 105 S HA -0.029 4.369 4.470 -0.119 0.000 0.226 105 S C 2.113 176.782 174.600 0.117 0.000 1.033 105 S CA 0.651 59.051 58.200 0.333 0.000 1.011 105 S CB -0.114 63.349 63.200 0.438 0.000 0.852 105 S HN 0.285 nan 8.310 nan 0.000 0.457 106 I N 1.208 121.869 120.570 0.152 0.000 2.226 106 I HA -0.171 3.927 4.170 -0.119 0.000 0.245 106 I C 2.008 178.105 176.117 -0.034 0.000 1.100 106 I CA 1.089 62.402 61.300 0.022 0.000 1.374 106 I CB -0.322 37.820 38.000 0.237 0.000 1.057 106 I HN 0.228 nan 8.210 nan 0.000 0.413 107 L N -0.654 120.528 121.223 -0.068 0.000 2.093 107 L HA -0.171 4.097 4.340 -0.119 0.000 0.208 107 L C 2.288 179.070 176.870 -0.147 0.000 1.085 107 L CA 1.103 55.856 54.840 -0.145 0.000 0.755 107 L CB -0.477 41.417 42.059 -0.274 0.000 0.904 107 L HN 0.144 nan 8.230 nan 0.000 0.435 108 F N -0.172 119.738 119.950 -0.067 0.000 2.451 108 F HA -0.054 4.400 4.527 -0.121 0.000 0.299 108 F C 1.590 177.286 175.800 -0.173 0.000 1.101 108 F CA 0.210 58.156 58.000 -0.090 0.000 1.436 108 F CB -0.426 38.538 39.000 -0.060 0.000 1.074 108 F HN -0.004 nan 8.300 nan 0.000 0.553 109 E N 0.751 120.849 120.200 -0.170 0.000 2.392 109 E HA 0.011 4.290 4.350 -0.119 0.000 0.259 109 E C 0.003 176.530 176.600 -0.121 0.000 1.108 109 E CA -0.176 56.006 56.400 -0.363 0.000 0.916 109 E CB 0.286 29.360 29.700 -1.043 0.000 0.989 109 E HN 0.075 nan 8.360 nan 0.000 0.432 110 N N 0.669 119.304 118.700 -0.108 0.000 2.488 110 N HA 0.308 4.976 4.740 -0.119 0.000 0.274 110 N C 0.514 176.143 175.510 0.199 0.000 1.111 110 N CA 0.746 53.818 53.050 0.036 0.000 0.974 110 N CB 1.131 39.626 38.487 0.012 0.000 1.089 110 N HN 0.650 nan 8.380 nan 0.000 0.465 111 G N 1.427 110.346 108.800 0.199 0.000 2.660 111 G HA2 -0.207 3.682 3.960 -0.119 0.000 0.247 111 G HA3 -0.207 3.682 3.960 -0.119 0.000 0.247 111 G C -0.555 174.452 174.900 0.178 0.000 1.328 111 G CA -0.821 44.401 45.100 0.203 0.000 0.884 111 G HN 0.511 nan 8.290 nan 0.000 0.531 112 I N 3.176 123.764 120.570 0.029 0.000 2.325 112 I HA 0.334 4.433 4.170 -0.119 0.000 0.291 112 I C -1.650 174.234 176.117 -0.389 0.000 1.019 112 I CA -1.805 59.433 61.300 -0.103 0.000 1.302 112 I CB 1.784 39.769 38.000 -0.025 0.000 1.401 112 I HN 0.319 nan 8.210 nan 0.000 0.485 113 P HA 0.186 nan 4.420 nan 0.000 0.286 113 P C -1.053 176.042 177.300 -0.343 0.000 1.261 113 P CA -0.622 61.959 63.100 -0.865 0.000 0.821 113 P CB 1.908 33.203 31.700 -0.675 0.000 1.013 114 L N 4.914 125.944 121.223 -0.322 0.000 2.276 114 L HA 0.523 4.791 4.340 -0.119 0.000 0.286 114 L C -0.257 176.611 176.870 -0.004 0.000 1.024 114 L CA -0.381 54.335 54.840 -0.208 0.000 0.826 114 L CB -0.020 41.664 42.059 -0.625 0.000 1.211 114 L HN 0.396 nan 8.230 nan 0.000 0.422 115 M N 5.267 124.919 119.600 0.088 0.000 2.484 115 M HA 0.764 5.173 4.480 -0.119 0.000 0.289 115 M C -2.896 173.039 176.300 -0.609 0.000 1.206 115 M CA -1.645 53.617 55.300 -0.063 0.000 0.892 115 M CB 2.338 34.897 32.600 -0.068 0.000 1.712 115 M HN 0.219 nan 8.290 nan 0.000 0.462 116 P HA 0.412 nan 4.420 nan 0.000 0.280 116 P C -0.936 176.130 177.300 -0.391 0.000 1.272 116 P CA -0.546 61.920 63.100 -1.056 0.000 0.819 116 P CB 1.018 32.240 31.700 -0.796 0.000 1.122 117 L N 0.232 121.304 121.223 -0.252 0.000 2.439 117 L HA 0.212 4.481 4.340 -0.119 0.000 0.269 117 L C 0.809 177.651 176.870 -0.046 0.000 1.179 117 L CA -0.435 54.398 54.840 -0.011 0.000 0.828 117 L CB -0.231 41.846 42.059 0.030 0.000 1.106 117 L HN 0.208 nan 8.230 nan 0.000 0.467 118 L N 1.926 123.167 121.223 0.031 0.000 2.357 118 L HA 0.273 4.542 4.340 -0.119 0.000 0.273 118 L C 1.069 177.905 176.870 -0.055 0.000 1.080 118 L CA -0.196 54.569 54.840 -0.124 0.000 0.803 118 L CB 1.446 43.295 42.059 -0.350 0.000 1.174 118 L HN 0.817 nan 8.230 nan 0.000 0.443 119 S N -0.861 114.801 115.700 -0.064 0.000 2.929 119 S HA -0.179 4.219 4.470 -0.119 0.000 0.271 119 S C 0.370 175.008 174.600 0.063 0.000 1.295 119 S CA 0.579 58.821 58.200 0.070 0.000 1.277 119 S CB -1.424 61.856 63.200 0.134 0.000 1.557 119 S HN 0.710 nan 8.310 nan 0.000 0.666 120 C N 1.548 120.843 119.300 -0.009 0.000 2.649 120 C HA 0.586 4.975 4.460 -0.119 0.000 0.377 120 C C 2.136 177.117 174.990 -0.014 0.000 1.321 120 C CA 0.379 59.395 59.018 -0.003 0.000 2.368 120 C CB -0.027 27.695 27.740 -0.029 0.000 2.597 120 C HN 1.180 nan 8.230 nan 0.000 0.678 121 G N 1.134 109.939 108.800 0.009 0.000 2.574 121 G HA2 -0.345 3.544 3.960 -0.119 0.000 0.301 121 G HA3 -0.345 3.544 3.960 -0.119 0.000 0.301 121 G C 0.879 175.808 174.900 0.048 0.000 1.166 121 G CA 0.733 45.840 45.100 0.013 0.000 0.971 121 G HN 0.781 nan 8.290 nan 0.000 0.542 122 I N -0.089 120.501 120.570 0.034 0.000 2.286 122 I HA -0.021 4.077 4.170 -0.119 0.000 0.248 122 I C 2.523 178.814 176.117 0.290 0.000 1.115 122 I CA 1.916 63.285 61.300 0.113 0.000 1.392 122 I CB -0.171 37.871 38.000 0.071 0.000 1.065 122 I HN 0.362 nan 8.210 nan 0.000 0.418 123 F N 1.299 121.242 119.950 -0.012 0.000 2.502 123 F HA 0.119 4.643 4.527 -0.004 0.000 0.298 123 F C 2.086 177.882 175.800 -0.007 0.000 1.111 123 F CA 0.851 58.843 58.000 -0.013 0.000 1.445 123 F CB -0.957 38.029 39.000 -0.023 0.000 1.081 123 F HN 0.314 nan 8.300 nan 0.000 0.558 124 G N -0.083 108.822 108.800 0.174 0.000 2.157 124 G HA2 -0.245 3.643 3.960 -0.119 0.000 0.248 124 G HA3 -0.245 3.643 3.960 -0.119 0.000 0.248 124 G C 0.170 175.113 174.900 0.072 0.000 0.979 124 G CA 0.189 45.344 45.100 0.091 0.000 0.650 124 G HN 0.152 nan 8.290 nan 0.000 0.529 125 V N 1.716 121.683 119.914 0.088 0.000 2.555 125 V HA 0.303 4.351 4.120 -0.119 0.000 0.286 125 V C 1.412 177.539 176.094 0.055 0.000 1.044 125 V CA -0.312 62.030 62.300 0.071 0.000 1.026 125 V CB 0.966 32.840 31.823 0.085 0.000 0.981 125 V HN 0.427 nan 8.190 nan 0.000 0.480 126 R N 3.297 123.826 120.500 0.048 0.000 2.570 126 R HA 0.107 4.375 4.340 -0.119 0.000 0.277 126 R C 1.452 177.771 176.300 0.031 0.000 1.039 126 R CA -0.077 56.045 56.100 0.038 0.000 1.065 126 R CB 0.297 30.620 30.300 0.038 0.000 0.964 126 R HN 0.763 nan 8.270 nan 0.000 0.428 127 I N 2.497 123.077 120.570 0.017 0.000 2.248 127 I HA -0.349 3.749 4.170 -0.119 0.000 0.248 127 I C 1.148 177.239 176.117 -0.043 0.000 1.107 127 I CA 1.808 63.106 61.300 -0.004 0.000 1.373 127 I CB 0.156 38.151 38.000 -0.007 0.000 1.055 127 I HN 0.645 nan 8.210 nan 0.000 0.418 128 E N 0.871 121.062 120.200 -0.016 0.000 2.153 128 E HA -0.201 4.078 4.350 -0.119 0.000 0.194 128 E C 1.828 178.429 176.600 0.002 0.000 0.988 128 E CA 1.315 57.714 56.400 -0.002 0.000 0.811 128 E CB -0.262 29.492 29.700 0.090 0.000 0.746 128 E HN 0.539 nan 8.360 nan 0.000 0.466 129 N N -0.596 118.129 118.700 0.043 0.000 2.300 129 N HA -0.040 4.628 4.740 -0.119 0.000 0.179 129 N C 1.659 177.233 175.510 0.107 0.000 1.016 129 N CA 0.828 53.935 53.050 0.095 0.000 0.876 129 N CB -0.246 38.302 38.487 0.102 0.000 0.979 129 N HN 0.021 nan 8.380 nan 0.000 0.432 130 S N 0.675 116.415 115.700 0.067 0.000 2.355 130 S HA 0.084 4.482 4.470 -0.119 0.000 0.222 130 S C 1.964 176.596 174.600 0.054 0.000 1.031 130 S CA 0.541 58.819 58.200 0.130 0.000 0.993 130 S CB -0.193 63.076 63.200 0.115 0.000 0.859 130 S HN 0.175 nan 8.310 nan 0.000 0.453 131 L N 1.461 122.583 121.223 -0.169 0.000 2.042 131 L HA -0.114 4.155 4.340 -0.119 0.000 0.210 131 L C 2.789 179.476 176.870 -0.306 0.000 1.076 131 L CA 1.615 56.177 54.840 -0.463 0.000 0.749 131 L CB -0.483 40.806 42.059 -1.283 0.000 0.893 131 L HN 0.324 nan 8.230 nan 0.000 0.432 132 K N 0.320 120.642 120.400 -0.129 0.000 2.032 132 K HA -0.237 4.011 4.320 -0.119 0.000 0.209 132 K C 2.091 178.867 176.600 0.292 0.000 1.048 132 K CA 1.630 58.075 56.287 0.262 0.000 0.927 132 K CB -0.119 32.553 32.500 0.287 0.000 0.712 132 K HN 0.297 nan 8.250 nan 0.000 0.441 133 A N 1.582 124.550 122.820 0.246 0.000 1.877 133 A HA -0.179 4.069 4.320 -0.119 0.000 0.216 133 A C 2.097 179.696 177.584 0.026 0.000 1.186 133 A CA 1.489 53.628 52.037 0.170 0.000 0.620 133 A CB -0.670 18.422 19.000 0.153 0.000 0.822 133 A HN 0.403 nan 8.150 nan 0.000 0.443 134 L N -1.356 119.705 121.223 -0.271 0.000 2.012 134 L HA -0.077 4.192 4.340 -0.119 0.000 0.210 134 L C 1.952 178.567 176.870 -0.425 0.000 1.073 134 L CA 1.994 56.353 54.840 -0.802 0.000 0.748 134 L CB -0.787 40.565 42.059 -1.179 0.000 0.891 134 L HN 0.343 nan 8.230 nan 0.000 0.431 135 F N -0.970 118.918 119.950 -0.103 0.000 2.811 135 F HA 0.045 4.499 4.527 -0.122 0.000 0.301 135 F C 2.311 178.156 175.800 0.075 0.000 1.151 135 F CA 0.621 58.643 58.000 0.037 0.000 1.412 135 F CB -0.411 38.690 39.000 0.170 0.000 1.113 135 F HN 0.018 nan 8.300 nan 0.000 0.579 136 S N -1.137 114.685 115.700 0.203 0.000 2.481 136 S HA -0.046 4.352 4.470 -0.119 0.000 0.231 136 S C 0.859 175.513 174.600 0.089 0.000 0.996 136 S CA 0.170 58.480 58.200 0.183 0.000 0.942 136 S CB -0.359 63.007 63.200 0.277 0.000 0.768 136 S HN 0.199 nan 8.310 nan 0.000 0.520 137 C N 2.196 121.498 119.300 0.002 0.000 2.382 137 C HA 0.354 4.743 4.460 -0.119 0.000 0.363 137 C C 0.559 175.519 174.990 -0.049 0.000 1.213 137 C CA -1.487 57.505 59.018 -0.043 0.000 2.363 137 C CB 0.445 28.122 27.740 -0.104 0.000 2.397 137 C HN 0.333 nan 8.230 nan 0.000 0.573 138 D N 1.711 122.080 120.400 -0.052 0.000 2.342 138 D HA 0.225 4.793 4.640 -0.119 0.000 0.260 138 D C -0.439 175.809 176.300 -0.087 0.000 1.278 138 D CA 0.272 54.245 54.000 -0.045 0.000 0.910 138 D CB 0.167 40.944 40.800 -0.038 0.000 1.079 138 D HN 0.386 nan 8.370 nan 0.000 0.496 139 I N 3.745 124.268 120.570 -0.078 0.000 2.307 139 I HA 0.190 4.289 4.170 -0.119 0.000 0.287 139 I C 0.370 176.448 176.117 -0.066 0.000 1.054 139 I CA -0.370 60.864 61.300 -0.109 0.000 1.218 139 I CB 0.573 38.473 38.000 -0.167 0.000 1.398 139 I HN 0.189 nan 8.210 nan 0.000 0.475 140 N N 6.326 124.988 118.700 -0.064 0.000 2.401 140 N HA 0.153 4.821 4.740 -0.119 0.000 0.264 140 N C -0.771 174.717 175.510 -0.037 0.000 1.238 140 N CA -0.490 52.537 53.050 -0.039 0.000 0.889 140 N CB 0.517 38.988 38.487 -0.027 0.000 1.196 140 N HN 0.559 nan 8.380 nan 0.000 0.511 141 K N -1.308 119.063 120.400 -0.049 0.000 2.536 141 K HA 0.567 4.816 4.320 -0.119 0.000 0.269 141 K C -3.404 173.163 176.600 -0.054 0.000 0.965 141 K CA -2.020 54.243 56.287 -0.039 0.000 0.860 141 K CB 1.659 34.144 32.500 -0.026 0.000 1.423 141 K HN -0.304 nan 8.250 nan 0.000 0.438 142 P HA 0.150 nan 4.420 nan 0.000 0.268 142 P C -1.001 176.254 177.300 -0.076 0.000 1.205 142 P CA -0.153 62.917 63.100 -0.049 0.000 0.771 142 P CB 0.428 32.115 31.700 -0.022 0.000 0.858 143 L N 3.040 124.198 121.223 -0.109 0.000 2.365 143 L HA 0.404 4.672 4.340 -0.119 0.000 0.273 143 L C 0.180 176.979 176.870 -0.117 0.000 1.000 143 L CA -0.803 53.948 54.840 -0.148 0.000 0.819 143 L CB 1.964 43.883 42.059 -0.233 0.000 1.284 143 L HN 0.162 nan 8.230 nan 0.000 0.418 144 Q N 3.622 123.390 119.800 -0.054 0.000 2.431 144 Q HA 0.407 4.675 4.340 -0.119 0.000 0.249 144 Q C -0.843 175.195 176.000 0.063 0.000 1.025 144 Q CA -0.396 55.473 55.803 0.111 0.000 0.835 144 Q CB 2.413 31.210 28.738 0.099 0.000 1.207 144 Q HN 0.346 nan 8.270 nan 0.000 0.490 145 V N 4.612 124.502 119.914 -0.040 0.000 2.435 145 V HA 0.535 4.583 4.120 -0.119 0.000 0.290 145 V C -0.250 175.962 176.094 0.196 0.000 1.030 145 V CA -0.770 61.457 62.300 -0.122 0.000 0.881 145 V CB 0.614 32.136 31.823 -0.502 0.000 0.983 145 V HN 0.578 nan 8.190 nan 0.000 0.445 146 F N 4.611 124.656 119.950 0.158 0.000 2.538 146 F HA 0.966 5.422 4.527 -0.118 0.000 0.325 146 F C -0.380 175.578 175.800 0.262 0.000 1.066 146 F CA -1.155 57.013 58.000 0.280 0.000 0.946 146 F CB 1.633 40.776 39.000 0.238 0.000 1.199 146 F HN 0.394 nan 8.300 nan 0.000 0.473 147 V N 0.026 120.265 119.914 0.541 0.000 3.141 147 V HA 0.480 4.528 4.120 -0.119 0.000 0.312 147 V C -1.077 175.380 176.094 0.605 0.000 1.157 147 V CA -0.638 61.890 62.300 0.380 0.000 1.041 147 V CB 1.787 33.800 31.823 0.316 0.000 1.071 147 V HN 1.054 nan 8.190 nan 0.000 0.441 148 Y N 0.632 121.052 120.300 0.201 0.000 2.558 148 Y HA 0.286 4.767 4.550 -0.115 0.000 0.273 148 Y C 1.597 177.548 175.900 0.086 0.000 1.100 148 Y CA 0.236 58.431 58.100 0.158 0.000 1.276 148 Y CB 1.132 39.671 38.460 0.133 0.000 1.196 148 Y HN 0.859 nan 8.280 nan 0.000 0.527 149 S N -1.320 114.508 115.700 0.212 0.000 2.621 149 S HA 0.257 4.655 4.470 -0.119 0.000 0.302 149 S C 0.602 175.210 174.600 0.014 0.000 1.093 149 S CA -0.603 57.653 58.200 0.093 0.000 1.017 149 S CB 1.909 65.157 63.200 0.081 0.000 1.077 149 S HN 0.050 nan 8.310 nan 0.000 0.517 150 S N 1.585 117.271 115.700 -0.022 0.000 2.402 150 S HA -0.080 4.318 4.470 -0.119 0.000 0.229 150 S C 1.658 176.211 174.600 -0.078 0.000 1.021 150 S CA 1.079 59.231 58.200 -0.080 0.000 0.974 150 S CB -0.672 62.489 63.200 -0.065 0.000 0.800 150 S HN 0.767 nan 8.310 nan 0.000 0.484 151 N N 1.700 120.379 118.700 -0.036 0.000 2.094 151 N HA -0.124 4.544 4.740 -0.119 0.000 0.191 151 N C 1.617 177.110 175.510 -0.029 0.000 1.023 151 N CA 1.310 54.344 53.050 -0.027 0.000 0.857 151 N CB -0.309 38.175 38.487 -0.005 0.000 1.013 151 N HN 0.555 nan 8.380 nan 0.000 0.426 152 E N 0.370 120.563 120.200 -0.012 0.000 2.072 152 E HA -0.168 4.111 4.350 -0.119 0.000 0.191 152 E C 1.786 178.364 176.600 -0.038 0.000 0.985 152 E CA 0.713 57.115 56.400 0.002 0.000 0.801 152 E CB -0.080 29.652 29.700 0.053 0.000 0.750 152 E HN 0.485 nan 8.360 nan 0.000 0.452 153 E N 0.790 120.901 120.200 -0.148 0.000 2.058 153 E HA -0.262 4.017 4.350 -0.119 0.000 0.194 153 E C 2.101 178.539 176.600 -0.270 0.000 0.997 153 E CA 1.079 57.216 56.400 -0.439 0.000 0.801 153 E CB 0.165 29.402 29.700 -0.771 0.000 0.746 153 E HN 0.136 nan 8.360 nan 0.000 0.450 154 Q N -0.070 119.628 119.800 -0.171 0.000 2.124 154 Q HA -0.132 4.136 4.340 -0.119 0.000 0.202 154 Q C 2.086 178.057 176.000 -0.049 0.000 0.977 154 Q CA 1.389 57.136 55.803 -0.095 0.000 0.850 154 Q CB -0.475 28.221 28.738 -0.069 0.000 0.901 154 Q HN 0.390 nan 8.270 nan 0.000 0.429 155 A N 0.256 123.054 122.820 -0.037 0.000 1.933 155 A HA -0.113 4.135 4.320 -0.119 0.000 0.218 155 A C 2.452 180.036 177.584 0.001 0.000 1.175 155 A CA 1.467 53.499 52.037 -0.008 0.000 0.628 155 A CB -0.563 18.433 19.000 -0.006 0.000 0.814 155 A HN 0.208 nan 8.150 nan 0.000 0.444 156 V N 0.016 119.912 119.914 -0.030 0.000 2.307 156 V HA -0.232 3.816 4.120 -0.119 0.000 0.245 156 V C 2.564 178.619 176.094 -0.065 0.000 1.045 156 V CA 1.905 64.142 62.300 -0.105 0.000 1.024 156 V CB -0.766 30.953 31.823 -0.174 0.000 0.651 156 V HN 0.569 nan 8.190 nan 0.000 0.449 157 L N -0.094 121.126 121.223 -0.005 0.000 2.042 157 L HA -0.234 4.034 4.340 -0.119 0.000 0.210 157 L C 2.570 179.424 176.870 -0.028 0.000 1.076 157 L CA 2.059 56.900 54.840 0.002 0.000 0.749 157 L CB -0.609 41.464 42.059 0.024 0.000 0.893 157 L HN 0.316 nan 8.230 nan 0.000 0.432 158 K N 0.002 120.391 120.400 -0.018 0.000 2.057 158 K HA -0.238 4.010 4.320 -0.119 0.000 0.207 158 K C 2.171 178.746 176.600 -0.042 0.000 1.049 158 K CA 1.503 57.774 56.287 -0.026 0.000 0.931 158 K CB -0.232 32.262 32.500 -0.010 0.000 0.714 158 K HN 0.117 nan 8.250 nan 0.000 0.440 159 F N 1.449 121.305 119.950 -0.156 0.000 2.102 159 F HA -0.159 4.299 4.527 -0.115 0.000 0.298 159 F C 1.601 177.227 175.800 -0.290 0.000 1.105 159 F CA 1.450 59.327 58.000 -0.205 0.000 1.239 159 F CB -0.170 38.699 39.000 -0.218 0.000 0.991 159 F HN -0.033 nan 8.300 nan 0.000 0.474 160 L N -0.034 121.043 121.223 -0.245 0.000 2.131 160 L HA -0.213 4.055 4.340 -0.119 0.000 0.210 160 L C 2.044 178.720 176.870 -0.323 0.000 1.092 160 L CA 1.721 56.329 54.840 -0.386 0.000 0.759 160 L CB -0.825 41.117 42.059 -0.195 0.000 0.903 160 L HN 0.173 nan 8.230 nan 0.000 0.435 161 D N 0.082 120.357 120.400 -0.209 0.000 2.123 161 D HA -0.161 4.407 4.640 -0.119 0.000 0.196 161 D C 2.058 178.240 176.300 -0.196 0.000 0.992 161 D CA 1.356 55.267 54.000 -0.149 0.000 0.833 161 D CB -0.030 40.711 40.800 -0.097 0.000 0.954 161 D HN 0.264 nan 8.370 nan 0.000 0.455 162 G N -0.751 107.875 108.800 -0.290 0.000 2.776 162 G HA2 0.057 3.945 3.960 -0.119 0.000 0.209 162 G HA3 0.057 3.945 3.960 -0.119 0.000 0.209 162 G C 0.541 175.241 174.900 -0.333 0.000 1.145 162 G CA 0.104 45.028 45.100 -0.293 0.000 0.791 162 G HN 0.184 nan 8.290 nan 0.000 0.530 163 L N 0.000 120.987 121.223 -0.394 0.000 2.949 163 L HA 0.000 4.268 4.340 -0.119 0.000 0.249 163 L CA 0.000 54.645 54.840 -0.325 0.000 0.813 163 L CB 0.000 41.733 42.059 -0.544 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502