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 3d2c_1_D DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.313 175.328 -0.025 0.000 0.993 3 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 3 H CB 0.000 29.468 29.762 -0.489 0.000 1.292 4 N N 2.473 121.283 118.700 0.184 0.000 2.354 4 N HA 0.155 4.886 4.740 -0.014 0.000 0.246 4 N C -2.378 173.241 175.510 0.183 0.000 1.285 4 N CA -1.405 51.725 53.050 0.133 0.000 0.925 4 N CB 0.410 38.958 38.487 0.101 0.000 1.174 4 N HN 0.298 nan 8.380 nan 0.000 0.478 5 P HA 0.107 nan 4.420 nan 0.000 0.272 5 P C -0.666 176.742 177.300 0.179 0.000 1.223 5 P CA -0.113 63.106 63.100 0.199 0.000 0.784 5 P CB 0.670 32.454 31.700 0.140 0.000 0.923 6 V N 2.905 122.943 119.914 0.207 0.000 2.448 6 V HA 0.284 4.395 4.120 -0.014 0.000 0.295 6 V C -0.007 176.150 176.094 0.105 0.000 1.025 6 V CA -0.631 61.728 62.300 0.099 0.000 0.859 6 V CB 1.971 33.790 31.823 -0.007 0.000 0.988 6 V HN 0.194 nan 8.190 nan 0.000 0.431 7 V N 6.167 126.102 119.914 0.035 0.000 2.370 7 V HA 0.462 4.574 4.120 -0.014 0.000 0.283 7 V C 0.032 176.018 176.094 -0.180 0.000 1.023 7 V CA -0.334 61.983 62.300 0.029 0.000 0.857 7 V CB 1.473 33.336 31.823 0.066 0.000 0.985 7 V HN 0.833 nan 8.190 nan 0.000 0.443 8 M N 5.282 124.662 119.600 -0.366 0.000 2.129 8 M HA 0.511 4.982 4.480 -0.014 0.000 0.348 8 M C -0.960 174.887 176.300 -0.755 0.000 1.116 8 M CA -0.550 54.237 55.300 -0.856 0.000 1.022 8 M CB 1.788 33.525 32.600 -1.438 0.000 1.599 8 M HN 0.361 nan 8.290 nan 0.000 0.449 9 V N 3.172 122.804 119.914 -0.471 0.000 2.334 9 V HA 0.276 4.387 4.120 -0.014 0.000 0.281 9 V C -0.228 176.065 176.094 0.332 0.000 1.016 9 V CA -0.899 61.333 62.300 -0.113 0.000 0.832 9 V CB 0.440 32.270 31.823 0.012 0.000 0.999 9 V HN 0.888 nan 8.190 nan 0.000 0.439 10 H N 2.764 122.083 119.070 0.415 0.000 2.544 10 H HA 0.816 5.363 4.556 -0.014 0.000 0.365 10 H C 0.487 176.027 175.328 0.353 0.000 1.268 10 H CA 0.131 56.441 56.048 0.436 0.000 1.400 10 H CB 1.000 30.927 29.762 0.275 0.000 1.538 10 H HN 0.631 nan 8.280 nan 0.000 0.597 11 G N 0.331 109.458 108.800 0.545 0.000 2.890 11 G HA2 0.343 4.295 3.960 -0.014 0.000 0.189 11 G HA3 0.343 4.295 3.960 -0.014 0.000 0.189 11 G C -0.366 174.758 174.900 0.374 0.000 1.342 11 G CA -0.975 44.331 45.100 0.344 0.000 1.026 11 G HN 0.652 nan 8.290 nan 0.000 0.579 12 I N 1.680 122.369 120.570 0.200 0.000 2.821 12 I HA 0.064 4.226 4.170 -0.014 0.000 0.294 12 I C 1.844 178.052 176.117 0.152 0.000 1.210 12 I CA 1.711 63.100 61.300 0.149 0.000 1.430 12 I CB -0.367 37.682 38.000 0.081 0.000 1.356 12 I HN 1.050 nan 8.210 nan 0.000 0.563 13 G N 4.649 113.527 108.800 0.129 0.000 2.200 13 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.267 13 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.267 13 G C 0.731 175.643 174.900 0.020 0.000 0.993 13 G CA 0.482 45.629 45.100 0.077 0.000 0.701 13 G HN 1.075 nan 8.290 nan 0.000 0.524 14 G N -1.159 107.649 108.800 0.013 0.000 2.563 14 G HA2 0.715 4.666 3.960 -0.014 0.000 0.283 14 G HA3 0.715 4.666 3.960 -0.014 0.000 0.283 14 G C 0.052 174.479 174.900 -0.789 0.000 1.309 14 G CA 0.798 45.775 45.100 -0.207 0.000 1.022 14 G HN 1.508 nan 8.290 nan 0.000 0.501 15 S N -2.638 112.638 115.700 -0.707 0.000 2.625 15 S HA 0.414 4.876 4.470 -0.014 0.000 0.271 15 S C 1.343 175.863 174.600 -0.133 0.000 1.161 15 S CA 0.522 58.403 58.200 -0.533 0.000 0.820 15 S CB 1.128 64.203 63.200 -0.208 0.000 1.137 15 S HN 1.238 nan 8.310 nan 0.000 0.470 16 S N 1.682 117.401 115.700 0.032 0.000 2.419 16 S HA -0.113 4.349 4.470 -0.014 0.000 0.233 16 S C 1.893 176.579 174.600 0.144 0.000 1.016 16 S CA 1.652 59.943 58.200 0.152 0.000 0.974 16 S CB -1.060 62.177 63.200 0.061 0.000 0.786 16 S HN 1.262 nan 8.310 nan 0.000 0.492 17 S N 2.620 118.350 115.700 0.051 0.000 2.474 17 S HA -0.045 4.417 4.470 -0.014 0.000 0.235 17 S C 1.545 176.159 174.600 0.023 0.000 0.997 17 S CA 0.710 58.936 58.200 0.044 0.000 0.949 17 S CB -0.701 62.511 63.200 0.020 0.000 0.766 17 S HN 0.490 nan 8.310 nan 0.000 0.517 18 N N 1.293 119.955 118.700 -0.062 0.000 2.364 18 N HA 0.006 4.737 4.740 -0.014 0.000 0.183 18 N C 0.328 175.563 175.510 -0.458 0.000 1.022 18 N CA 0.951 53.847 53.050 -0.257 0.000 0.883 18 N CB -0.503 37.709 38.487 -0.459 0.000 0.965 18 N HN 0.555 nan 8.380 nan 0.000 0.438 19 F N 0.847 120.743 119.950 -0.090 0.000 2.660 19 F HA 0.225 4.744 4.527 -0.014 0.000 0.302 19 F C 1.737 177.467 175.800 -0.117 0.000 1.103 19 F CA -0.219 57.696 58.000 -0.141 0.000 1.340 19 F CB 0.345 39.279 39.000 -0.110 0.000 1.048 19 F HN -0.184 nan 8.300 nan 0.000 0.551 20 E N 0.483 120.724 120.200 0.068 0.000 2.077 20 E HA -0.145 4.196 4.350 -0.014 0.000 0.193 20 E C 2.506 179.138 176.600 0.054 0.000 0.989 20 E CA 1.221 57.667 56.400 0.077 0.000 0.800 20 E CB -0.678 29.090 29.700 0.114 0.000 0.746 20 E HN 0.446 nan 8.360 nan 0.000 0.452 21 G N 1.097 109.923 108.800 0.044 0.000 2.421 21 G HA2 -0.212 3.739 3.960 -0.014 0.000 0.216 21 G HA3 -0.212 3.739 3.960 -0.014 0.000 0.216 21 G C 1.788 176.557 174.900 -0.219 0.000 1.171 21 G CA 0.644 45.780 45.100 0.060 0.000 0.775 21 G HN 0.215 nan 8.290 nan 0.000 0.543 22 I N 0.395 120.783 120.570 -0.304 0.000 2.286 22 I HA -0.137 4.024 4.170 -0.014 0.000 0.248 22 I C 2.697 178.658 176.117 -0.260 0.000 1.115 22 I CA 1.356 62.405 61.300 -0.418 0.000 1.392 22 I CB -0.137 37.790 38.000 -0.122 0.000 1.065 22 I HN 0.159 nan 8.210 nan 0.000 0.418 23 K N 0.706 121.029 120.400 -0.128 0.000 2.026 23 K HA -0.159 4.153 4.320 -0.014 0.000 0.208 23 K C 2.302 178.839 176.600 -0.106 0.000 1.048 23 K CA 1.732 57.954 56.287 -0.107 0.000 0.929 23 K CB 0.003 32.477 32.500 -0.043 0.000 0.713 23 K HN 0.100 nan 8.250 nan 0.000 0.439 24 S N -0.096 115.562 115.700 -0.070 0.000 2.356 24 S HA -0.182 4.279 4.470 -0.014 0.000 0.223 24 S C 1.608 176.169 174.600 -0.065 0.000 1.032 24 S CA 1.379 59.557 58.200 -0.036 0.000 1.005 24 S CB -0.496 62.716 63.200 0.020 0.000 0.867 24 S HN 0.431 nan 8.310 nan 0.000 0.449 25 Y N 2.380 122.517 120.300 -0.272 0.000 2.097 25 Y HA -0.134 4.409 4.550 -0.012 0.000 0.282 25 Y C 1.910 177.673 175.900 -0.229 0.000 1.152 25 Y CA 1.358 59.272 58.100 -0.311 0.000 1.136 25 Y CB -0.630 37.379 38.460 -0.752 0.000 0.975 25 Y HN 0.142 nan 8.280 nan 0.000 0.498 26 L N -1.046 119.926 121.223 -0.418 0.000 2.012 26 L HA -0.270 4.061 4.340 -0.014 0.000 0.210 26 L C 2.399 179.193 176.870 -0.126 0.000 1.073 26 L CA 1.471 56.021 54.840 -0.484 0.000 0.748 26 L CB -0.946 40.758 42.059 -0.591 0.000 0.891 26 L HN 0.153 nan 8.230 nan 0.000 0.431 27 V N 0.033 119.902 119.914 -0.075 0.000 2.332 27 V HA -0.300 3.812 4.120 -0.014 0.000 0.248 27 V C 2.690 178.782 176.094 -0.003 0.000 1.055 27 V CA 2.110 64.420 62.300 0.017 0.000 1.038 27 V CB -0.714 31.106 31.823 -0.006 0.000 0.651 27 V HN 0.668 nan 8.190 nan 0.000 0.450 28 S N -0.520 115.131 115.700 -0.081 0.000 2.442 28 S HA -0.195 4.267 4.470 -0.014 0.000 0.236 28 S C 1.649 176.200 174.600 -0.081 0.000 1.007 28 S CA 0.952 59.108 58.200 -0.074 0.000 0.965 28 S CB -0.281 62.874 63.200 -0.076 0.000 0.773 28 S HN 0.604 nan 8.310 nan 0.000 0.504 29 Q N 0.405 120.140 119.800 -0.109 0.000 2.280 29 Q HA 0.341 4.672 4.340 -0.014 0.000 0.201 29 Q C 1.394 177.504 176.000 0.184 0.000 0.890 29 Q CA 0.669 56.479 55.803 0.010 0.000 0.947 29 Q CB 0.454 29.144 28.738 -0.079 0.000 1.081 29 Q HN 0.786 nan 8.270 nan 0.000 0.502 30 G N -0.890 108.004 108.800 0.156 0.000 2.255 30 G HA2 -0.162 3.790 3.960 -0.014 0.000 0.196 30 G HA3 -0.162 3.790 3.960 -0.014 0.000 0.196 30 G C -0.205 174.749 174.900 0.090 0.000 0.998 30 G CA -0.632 44.511 45.100 0.072 0.000 0.656 30 G HN 0.188 nan 8.290 nan 0.000 0.490 31 W N 1.592 122.902 121.300 0.017 0.000 2.170 31 W HA 0.599 5.254 4.660 -0.008 0.000 0.336 31 W C 0.770 177.290 176.519 0.001 0.000 1.283 31 W CA 0.467 57.835 57.345 0.037 0.000 1.224 31 W CB 1.346 30.743 29.460 -0.106 0.000 1.132 31 W HN 0.186 nan 8.180 nan 0.000 0.571 32 S N 2.808 118.619 115.700 0.185 0.000 2.474 32 S HA 0.083 4.545 4.470 -0.014 0.000 0.276 32 S C 1.321 175.960 174.600 0.064 0.000 1.227 32 S CA -0.410 57.842 58.200 0.086 0.000 1.050 32 S CB 0.636 63.865 63.200 0.048 0.000 0.939 32 S HN 0.528 nan 8.310 nan 0.000 0.490 33 R N 3.007 123.519 120.500 0.019 0.000 2.117 33 R HA -0.134 4.197 4.340 -0.014 0.000 0.243 33 R C 1.376 177.616 176.300 -0.099 0.000 1.143 33 R CA 2.226 58.308 56.100 -0.030 0.000 0.968 33 R CB -0.312 29.969 30.300 -0.031 0.000 0.863 33 R HN 0.869 nan 8.270 nan 0.000 0.444 34 D N -0.282 120.063 120.400 -0.091 0.000 2.363 34 D HA -0.113 4.518 4.640 -0.014 0.000 0.226 34 D C 0.372 176.536 176.300 -0.226 0.000 1.020 34 D CA 0.718 54.622 54.000 -0.160 0.000 0.892 34 D CB 0.074 40.827 40.800 -0.078 0.000 0.900 34 D HN 0.259 nan 8.370 nan 0.000 0.531 35 K N 0.163 120.496 120.400 -0.112 0.000 2.514 35 K HA 0.298 4.609 4.320 -0.014 0.000 0.207 35 K C -0.125 176.512 176.600 0.062 0.000 1.035 35 K CA -0.195 56.122 56.287 0.050 0.000 1.113 35 K CB 1.086 33.677 32.500 0.153 0.000 0.846 35 K HN 0.097 nan 8.250 nan 0.000 0.491 36 L N 1.648 122.756 121.223 -0.192 0.000 2.319 36 L HA 0.449 4.780 4.340 -0.014 0.000 0.281 36 L C -1.052 175.676 176.870 -0.236 0.000 1.005 36 L CA -1.002 53.784 54.840 -0.090 0.000 0.828 36 L CB 0.646 42.651 42.059 -0.091 0.000 1.227 36 L HN -0.005 nan 8.230 nan 0.000 0.415 37 Y N 1.650 121.959 120.300 0.015 0.000 2.524 37 Y HA 0.781 5.322 4.550 -0.015 0.000 0.344 37 Y C 0.140 176.057 175.900 0.028 0.000 1.012 37 Y CA -0.981 57.179 58.100 0.100 0.000 1.068 37 Y CB 2.245 40.830 38.460 0.208 0.000 1.249 37 Y HN 0.526 nan 8.280 nan 0.000 0.468 38 A N 1.559 124.483 122.820 0.175 0.000 2.381 38 A HA 0.644 4.956 4.320 -0.014 0.000 0.299 38 A C -1.416 175.932 177.584 -0.392 0.000 1.049 38 A CA -0.730 51.214 52.037 -0.155 0.000 0.715 38 A CB 1.197 20.153 19.000 -0.072 0.000 1.222 38 A HN 0.624 nan 8.150 nan 0.000 0.428 39 V N 1.609 120.976 119.914 -0.912 0.000 3.083 39 V HA 0.443 4.554 4.120 -0.014 0.000 0.306 39 V C -0.720 174.938 176.094 -0.726 0.000 1.077 39 V CA -0.289 61.215 62.300 -1.326 0.000 1.073 39 V CB 1.521 32.303 31.823 -1.736 0.000 1.081 39 V HN 0.846 nan 8.190 nan 0.000 0.474 40 D N 3.726 123.772 120.400 -0.589 0.000 2.469 40 D HA 0.308 4.940 4.640 -0.014 0.000 0.251 40 D C -1.077 175.089 176.300 -0.223 0.000 1.173 40 D CA -0.036 53.835 54.000 -0.214 0.000 0.882 40 D CB 1.188 41.971 40.800 -0.029 0.000 1.129 40 D HN 0.309 nan 8.370 nan 0.000 0.549 41 F N 1.235 121.214 119.950 0.049 0.000 2.389 41 F HA 0.190 4.708 4.527 -0.014 0.000 0.337 41 F C 1.370 177.174 175.800 0.007 0.000 1.112 41 F CA -0.959 56.926 58.000 -0.193 0.000 1.192 41 F CB 0.480 39.316 39.000 -0.273 0.000 1.185 41 F HN 0.460 nan 8.300 nan 0.000 0.552 42 W N -0.538 120.922 121.300 0.267 0.000 2.640 42 W HA 0.127 4.778 4.660 -0.014 0.000 0.268 42 W C 0.289 176.895 176.519 0.144 0.000 1.263 42 W CA 0.017 57.461 57.345 0.164 0.000 1.344 42 W CB -0.743 28.784 29.460 0.111 0.000 1.093 42 W HN 0.302 nan 8.180 nan 0.000 0.603 43 D N 2.184 122.718 120.400 0.223 0.000 2.383 43 D HA 0.017 4.648 4.640 -0.014 0.000 0.245 43 D C 1.081 177.464 176.300 0.137 0.000 1.263 43 D CA 0.184 54.295 54.000 0.186 0.000 0.936 43 D CB 0.718 41.541 40.800 0.037 0.000 1.053 43 D HN -0.104 nan 8.370 nan 0.000 0.507 44 K N 1.562 122.064 120.400 0.170 0.000 2.504 44 K HA -0.047 4.264 4.320 -0.014 0.000 0.195 44 K C 1.509 178.174 176.600 0.108 0.000 1.036 44 K CA 0.562 56.945 56.287 0.160 0.000 0.984 44 K CB -0.095 32.483 32.500 0.131 0.000 0.788 44 K HN 0.518 nan 8.250 nan 0.000 0.488 45 T N -2.907 111.688 114.554 0.067 0.000 3.107 45 T HA 0.111 4.453 4.350 -0.014 0.000 0.249 45 T C 1.191 175.885 174.700 -0.010 0.000 1.096 45 T CA 0.463 62.582 62.100 0.032 0.000 1.012 45 T CB -0.023 68.859 68.868 0.023 0.000 0.977 45 T HN 0.249 nan 8.240 nan 0.000 0.527 46 G N 2.748 111.524 108.800 -0.041 0.000 2.356 46 G HA2 -0.267 3.684 3.960 -0.014 0.000 0.296 46 G HA3 -0.267 3.684 3.960 -0.014 0.000 0.296 46 G C 0.206 174.984 174.900 -0.204 0.000 1.022 46 G CA 0.532 45.536 45.100 -0.159 0.000 0.961 46 G HN 1.211 nan 8.290 nan 0.000 0.510 47 T N -2.266 112.183 114.554 -0.175 0.000 2.918 47 T HA 0.313 4.654 4.350 -0.014 0.000 0.302 47 T C 1.577 176.105 174.700 -0.285 0.000 1.045 47 T CA 0.195 62.192 62.100 -0.170 0.000 1.114 47 T CB 1.036 69.853 68.868 -0.085 0.000 0.965 47 T HN 0.100 nan 8.240 nan 0.000 0.540 48 N N 1.018 119.506 118.700 -0.354 0.000 2.120 48 N HA -0.121 4.610 4.740 -0.014 0.000 0.188 48 N C 1.348 176.449 175.510 -0.681 0.000 1.024 48 N CA 1.234 53.894 53.050 -0.651 0.000 0.852 48 N CB -0.846 37.017 38.487 -1.040 0.000 1.003 48 N HN 0.798 nan 8.380 nan 0.000 0.424 49 Y N 2.183 122.165 120.300 -0.530 0.000 2.151 49 Y HA -0.209 4.333 4.550 -0.014 0.000 0.284 49 Y C 1.904 177.722 175.900 -0.137 0.000 1.166 49 Y CA 1.695 59.638 58.100 -0.261 0.000 1.163 49 Y CB -0.249 38.129 38.460 -0.137 0.000 0.974 49 Y HN 0.119 nan 8.280 nan 0.000 0.511 50 N N -0.324 118.269 118.700 -0.179 0.000 2.278 50 N HA -0.091 4.640 4.740 -0.014 0.000 0.181 50 N C 1.381 176.684 175.510 -0.344 0.000 1.023 50 N CA 1.439 54.370 53.050 -0.199 0.000 0.862 50 N CB -0.635 37.824 38.487 -0.047 0.000 1.003 50 N HN 0.549 nan 8.380 nan 0.000 0.431 51 N N 0.459 118.860 118.700 -0.498 0.000 2.331 51 N HA -0.036 4.695 4.740 -0.014 0.000 0.180 51 N C 1.854 177.119 175.510 -0.409 0.000 1.019 51 N CA 0.579 53.159 53.050 -0.784 0.000 0.881 51 N CB -0.001 37.619 38.487 -1.445 0.000 0.972 51 N HN 0.187 nan 8.380 nan 0.000 0.435 52 G N 2.485 111.157 108.800 -0.214 0.000 2.491 52 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.218 52 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.218 52 G C -0.822 174.124 174.900 0.076 0.000 1.180 52 G CA 0.769 45.935 45.100 0.111 0.000 0.774 52 G HN 0.293 nan 8.290 nan 0.000 0.562 53 P HA 0.000 nan 4.420 nan 0.000 0.217 53 P C 2.132 179.421 177.300 -0.017 0.000 1.150 53 P CA 0.637 63.743 63.100 0.011 0.000 0.832 53 P CB -0.066 31.613 31.700 -0.035 0.000 0.787 54 V N -0.359 119.511 119.914 -0.073 0.000 2.392 54 V HA -0.217 3.895 4.120 -0.014 0.000 0.249 54 V C 2.339 178.437 176.094 0.008 0.000 1.059 54 V CA 1.582 63.841 62.300 -0.068 0.000 1.051 54 V CB -1.171 30.529 31.823 -0.205 0.000 0.658 54 V HN 0.074 nan 8.190 nan 0.000 0.455 55 L N 0.094 121.324 121.223 0.011 0.000 2.056 55 L HA -0.080 4.252 4.340 -0.014 0.000 0.207 55 L C 2.642 179.319 176.870 -0.322 0.000 1.078 55 L CA 2.321 57.098 54.840 -0.106 0.000 0.749 55 L CB -0.824 41.157 42.059 -0.130 0.000 0.901 55 L HN 0.331 nan 8.230 nan 0.000 0.433 56 S N -0.378 115.115 115.700 -0.344 0.000 2.359 56 S HA -0.239 4.222 4.470 -0.014 0.000 0.224 56 S C 2.191 176.749 174.600 -0.072 0.000 1.035 56 S CA 1.571 59.617 58.200 -0.256 0.000 1.018 56 S CB -0.258 63.014 63.200 0.120 0.000 0.876 56 S HN 0.572 nan 8.310 nan 0.000 0.448 57 R N -0.907 119.587 120.500 -0.012 0.000 2.092 57 R HA -0.009 4.323 4.340 -0.014 0.000 0.231 57 R C 2.134 178.431 176.300 -0.005 0.000 1.119 57 R CA 1.446 57.553 56.100 0.012 0.000 0.970 57 R CB -0.587 29.741 30.300 0.046 0.000 0.864 57 R HN 0.527 nan 8.270 nan 0.000 0.440 58 F N 1.381 121.247 119.950 -0.139 0.000 2.102 58 F HA -0.204 4.315 4.527 -0.014 0.000 0.298 58 F C 2.138 177.820 175.800 -0.196 0.000 1.105 58 F CA 1.291 59.194 58.000 -0.162 0.000 1.239 58 F CB -0.189 38.694 39.000 -0.194 0.000 0.991 58 F HN -0.297 nan 8.300 nan 0.000 0.474 59 V N 0.116 119.996 119.914 -0.056 0.000 2.343 59 V HA -0.326 3.785 4.120 -0.014 0.000 0.247 59 V C 2.320 178.322 176.094 -0.153 0.000 1.051 59 V CA 2.111 64.340 62.300 -0.118 0.000 1.036 59 V CB -0.875 30.903 31.823 -0.075 0.000 0.654 59 V HN 0.342 nan 8.190 nan 0.000 0.451 60 Q N 0.705 120.446 119.800 -0.098 0.000 2.124 60 Q HA -0.217 4.114 4.340 -0.014 0.000 0.202 60 Q C 2.204 178.113 176.000 -0.151 0.000 0.977 60 Q CA 2.036 57.792 55.803 -0.079 0.000 0.850 60 Q CB -0.455 28.266 28.738 -0.028 0.000 0.901 60 Q HN 0.643 nan 8.270 nan 0.000 0.429 61 K N -1.035 119.230 120.400 -0.225 0.000 2.057 61 K HA -0.099 4.212 4.320 -0.014 0.000 0.207 61 K C 1.758 178.134 176.600 -0.374 0.000 1.049 61 K CA 1.435 57.554 56.287 -0.279 0.000 0.931 61 K CB -0.007 32.286 32.500 -0.345 0.000 0.714 61 K HN 0.146 nan 8.250 nan 0.000 0.440 62 V N 1.581 121.169 119.914 -0.544 0.000 2.453 62 V HA -0.206 3.905 4.120 -0.014 0.000 0.247 62 V C 2.242 178.125 176.094 -0.352 0.000 1.048 62 V CA 1.366 63.266 62.300 -0.667 0.000 1.049 62 V CB -0.306 30.971 31.823 -0.910 0.000 0.672 62 V HN 0.315 nan 8.190 nan 0.000 0.457 63 L N -0.229 120.854 121.223 -0.232 0.000 2.083 63 L HA -0.166 4.166 4.340 -0.014 0.000 0.209 63 L C 2.368 179.177 176.870 -0.101 0.000 1.083 63 L CA 1.463 56.227 54.840 -0.126 0.000 0.752 63 L CB -0.684 41.328 42.059 -0.077 0.000 0.899 63 L HN 0.347 nan 8.230 nan 0.000 0.433 64 D N -0.009 120.324 120.400 -0.112 0.000 2.097 64 D HA -0.166 4.465 4.640 -0.014 0.000 0.197 64 D C 2.099 178.356 176.300 -0.071 0.000 0.984 64 D CA 1.139 55.092 54.000 -0.079 0.000 0.826 64 D CB -0.077 40.677 40.800 -0.076 0.000 0.973 64 D HN 0.375 nan 8.370 nan 0.000 0.460 65 E N -0.052 120.090 120.200 -0.098 0.000 2.051 65 E HA -0.138 4.204 4.350 -0.014 0.000 0.192 65 E C 2.179 178.765 176.600 -0.023 0.000 0.991 65 E CA 1.756 58.122 56.400 -0.057 0.000 0.799 65 E CB -0.074 29.590 29.700 -0.060 0.000 0.748 65 E HN 0.376 nan 8.360 nan 0.000 0.449 66 T N -3.107 111.425 114.554 -0.037 0.000 3.014 66 T HA 0.124 4.465 4.350 -0.014 0.000 0.263 66 T C 1.679 176.374 174.700 -0.009 0.000 1.078 66 T CA 0.717 62.819 62.100 0.003 0.000 1.135 66 T CB 0.234 69.113 68.868 0.018 0.000 0.895 66 T HN 0.331 nan 8.240 nan 0.000 0.480 67 G N 1.515 110.299 108.800 -0.027 0.000 2.148 67 G HA2 -0.048 3.904 3.960 -0.014 0.000 0.254 67 G HA3 -0.048 3.904 3.960 -0.014 0.000 0.254 67 G C 0.325 175.214 174.900 -0.018 0.000 0.981 67 G CA 0.118 45.205 45.100 -0.022 0.000 0.670 67 G HN 1.172 nan 8.290 nan 0.000 0.528 68 A N -0.375 122.434 122.820 -0.017 0.000 2.346 68 A HA 0.711 5.022 4.320 -0.014 0.000 0.252 68 A C 1.377 178.953 177.584 -0.013 0.000 1.089 68 A CA 1.126 53.157 52.037 -0.009 0.000 0.797 68 A CB 0.461 19.462 19.000 0.002 0.000 1.047 68 A HN 0.481 nan 8.150 nan 0.000 0.494 69 K N -0.433 119.963 120.400 -0.007 0.000 2.166 69 K HA 0.048 4.359 4.320 -0.014 0.000 0.201 69 K C 0.093 176.691 176.600 -0.003 0.000 1.052 69 K CA 1.059 57.341 56.287 -0.007 0.000 0.969 69 K CB -0.057 32.439 32.500 -0.007 0.000 0.761 69 K HN 0.672 nan 8.250 nan 0.000 0.459 70 K N 0.074 120.476 120.400 0.003 0.000 2.499 70 K HA 0.300 4.612 4.320 -0.014 0.000 0.277 70 K C -1.186 175.426 176.600 0.020 0.000 1.025 70 K CA -0.955 55.338 56.287 0.010 0.000 0.900 70 K CB 2.417 34.921 32.500 0.007 0.000 1.494 70 K HN -0.054 nan 8.250 nan 0.000 0.442 71 V N -2.336 117.596 119.914 0.029 0.000 3.126 71 V HA 0.620 4.731 4.120 -0.014 0.000 0.314 71 V C -1.213 174.905 176.094 0.041 0.000 1.138 71 V CA -0.812 61.512 62.300 0.039 0.000 1.034 71 V CB 2.049 33.888 31.823 0.026 0.000 1.075 71 V HN 0.605 nan 8.190 nan 0.000 0.442 72 D N 0.963 121.392 120.400 0.049 0.000 2.269 72 D HA 0.723 5.354 4.640 -0.014 0.000 0.244 72 D C -0.733 175.569 176.300 0.003 0.000 0.992 72 D CA -0.053 53.962 54.000 0.025 0.000 0.894 72 D CB 2.324 43.155 40.800 0.052 0.000 1.248 72 D HN 0.653 nan 8.370 nan 0.000 0.468 73 I N 0.796 121.353 120.570 -0.021 0.000 2.545 73 I HA 0.315 4.477 4.170 -0.014 0.000 0.292 73 I C -0.719 175.370 176.117 -0.046 0.000 1.040 73 I CA -0.995 60.286 61.300 -0.031 0.000 1.068 73 I CB 2.323 40.331 38.000 0.013 0.000 1.251 73 I HN -0.102 nan 8.210 nan 0.000 0.424 74 V N 4.997 124.855 119.914 -0.094 0.000 2.409 74 V HA 0.784 4.895 4.120 -0.014 0.000 0.291 74 V C -0.052 176.033 176.094 -0.015 0.000 1.020 74 V CA -0.402 61.866 62.300 -0.054 0.000 0.848 74 V CB 1.440 33.200 31.823 -0.106 0.000 0.990 74 V HN 0.833 nan 8.190 nan 0.000 0.430 75 A N 3.452 126.350 122.820 0.131 0.000 2.435 75 A HA 0.774 5.086 4.320 -0.014 0.000 0.304 75 A C -1.053 176.730 177.584 0.331 0.000 1.064 75 A CA -0.587 51.587 52.037 0.227 0.000 0.727 75 A CB 1.539 20.634 19.000 0.158 0.000 1.284 75 A HN 0.934 nan 8.150 nan 0.000 0.415 76 H N 1.632 120.866 119.070 0.273 0.000 2.489 76 H HA 0.535 5.083 4.556 -0.014 0.000 0.343 76 H C 0.785 176.202 175.328 0.148 0.000 1.086 76 H CA 0.641 56.778 56.048 0.148 0.000 1.198 76 H CB 1.633 31.416 29.762 0.034 0.000 1.490 76 H HN 1.145 nan 8.280 nan 0.000 0.504 77 S N 3.015 118.533 115.700 -0.304 0.000 4.112 77 S HA -0.321 4.140 4.470 -0.014 0.000 0.602 77 S C 1.705 176.301 174.600 -0.007 0.000 1.939 77 S CA 1.570 59.683 58.200 -0.144 0.000 4.230 77 S CB -0.714 62.376 63.200 -0.184 0.000 0.245 77 S HN 0.783 nan 8.310 nan 0.000 0.530 78 M N 1.888 121.493 119.600 0.009 0.000 2.435 78 M HA -0.022 4.449 4.480 -0.014 0.000 0.262 78 M C 2.193 178.506 176.300 0.021 0.000 1.065 78 M CA 1.947 57.251 55.300 0.006 0.000 1.076 78 M CB -2.145 30.449 32.600 -0.010 0.000 1.403 78 M HN 0.711 nan 8.290 nan 0.000 0.454 79 G N -0.587 108.262 108.800 0.082 0.000 2.448 79 G HA2 -0.124 3.827 3.960 -0.014 0.000 0.219 79 G HA3 -0.124 3.827 3.960 -0.014 0.000 0.219 79 G C 1.534 176.504 174.900 0.116 0.000 1.127 79 G CA 0.963 46.141 45.100 0.130 0.000 0.766 79 G HN 0.551 nan 8.290 nan 0.000 0.552 80 G N 1.012 109.875 108.800 0.106 0.000 2.402 80 G HA2 0.084 4.035 3.960 -0.014 0.000 0.216 80 G HA3 0.084 4.035 3.960 -0.014 0.000 0.216 80 G C 2.026 176.989 174.900 0.106 0.000 1.162 80 G CA 1.401 46.569 45.100 0.114 0.000 0.777 80 G HN 0.584 nan 8.290 nan 0.000 0.539 81 A N 1.416 124.278 122.820 0.069 0.000 1.902 81 A HA -0.085 4.226 4.320 -0.014 0.000 0.217 81 A C 2.282 179.927 177.584 0.102 0.000 1.181 81 A CA 1.893 53.971 52.037 0.069 0.000 0.623 81 A CB -0.425 18.586 19.000 0.018 0.000 0.818 81 A HN 0.345 nan 8.150 nan 0.000 0.443 82 N N -0.085 118.644 118.700 0.047 0.000 2.120 82 N HA -0.102 4.629 4.740 -0.014 0.000 0.188 82 N C 1.717 177.348 175.510 0.201 0.000 1.024 82 N CA 1.912 54.990 53.050 0.046 0.000 0.852 82 N CB -1.005 37.407 38.487 -0.124 0.000 1.003 82 N HN 0.473 nan 8.380 nan 0.000 0.424 83 T N 2.010 116.678 114.554 0.190 0.000 2.708 83 T HA -0.012 4.330 4.350 -0.014 0.000 0.266 83 T C 2.151 177.018 174.700 0.278 0.000 1.037 83 T CA 0.743 62.993 62.100 0.250 0.000 1.146 83 T CB -0.294 68.690 68.868 0.193 0.000 0.865 83 T HN 0.123 nan 8.240 nan 0.000 0.435 84 L N -0.509 120.852 121.223 0.230 0.000 2.046 84 L HA -0.088 4.243 4.340 -0.014 0.000 0.208 84 L C 2.367 179.350 176.870 0.189 0.000 1.077 84 L CA 1.494 56.446 54.840 0.186 0.000 0.747 84 L CB -0.586 41.555 42.059 0.137 0.000 0.896 84 L HN 0.262 nan 8.230 nan 0.000 0.432 85 Y N -0.295 120.094 120.300 0.149 0.000 2.128 85 Y HA -0.383 4.158 4.550 -0.014 0.000 0.284 85 Y C 2.706 178.735 175.900 0.215 0.000 1.154 85 Y CA 1.885 60.123 58.100 0.230 0.000 1.149 85 Y CB -0.522 38.051 38.460 0.189 0.000 0.976 85 Y HN 0.189 nan 8.280 nan 0.000 0.505 86 Y N 0.358 120.770 120.300 0.186 0.000 2.128 86 Y HA -0.271 4.270 4.550 -0.015 0.000 0.284 86 Y C 2.101 177.995 175.900 -0.010 0.000 1.154 86 Y CA 1.945 60.089 58.100 0.074 0.000 1.149 86 Y CB -0.794 37.730 38.460 0.106 0.000 0.976 86 Y HN 0.210 nan 8.280 nan 0.000 0.505 87 I N 0.144 120.585 120.570 -0.214 0.000 2.202 87 I HA -0.259 3.903 4.170 -0.014 0.000 0.242 87 I C 2.627 178.568 176.117 -0.292 0.000 1.091 87 I CA 1.748 62.848 61.300 -0.333 0.000 1.368 87 I CB -0.390 37.562 38.000 -0.080 0.000 1.058 87 I HN 0.174 nan 8.210 nan 0.000 0.410 88 K N 0.515 120.742 120.400 -0.289 0.000 2.021 88 K HA -0.122 4.189 4.320 -0.014 0.000 0.205 88 K C 1.870 178.104 176.600 -0.611 0.000 1.047 88 K CA 1.456 57.448 56.287 -0.491 0.000 0.943 88 K CB -0.026 32.063 32.500 -0.685 0.000 0.725 88 K HN 0.228 nan 8.250 nan 0.000 0.439 89 Y N 0.303 120.418 120.300 -0.309 0.000 2.478 89 Y HA 0.207 4.749 4.550 -0.014 0.000 0.261 89 Y C 1.077 176.791 175.900 -0.311 0.000 1.127 89 Y CA -0.478 57.408 58.100 -0.357 0.000 1.288 89 Y CB 0.511 38.628 38.460 -0.571 0.000 1.084 89 Y HN -0.051 nan 8.280 nan 0.000 0.530 90 L N -0.296 120.820 121.223 -0.178 0.000 2.798 90 L HA 0.203 4.534 4.340 -0.014 0.000 0.230 90 L C 0.860 177.648 176.870 -0.136 0.000 1.868 90 L CA -0.509 54.282 54.840 -0.082 0.000 2.126 90 L CB 0.275 42.384 42.059 0.083 0.000 2.569 90 L HN 0.020 nan 8.230 nan 0.000 0.592 91 D N -0.508 119.837 120.400 -0.091 0.000 2.395 91 D HA 0.013 4.644 4.640 -0.014 0.000 0.226 91 D C 1.146 177.265 176.300 -0.300 0.000 1.146 91 D CA 0.236 54.166 54.000 -0.118 0.000 0.830 91 D CB 0.310 41.121 40.800 0.019 0.000 0.958 91 D HN 0.582 nan 8.370 nan 0.000 0.501 92 G N 0.701 109.009 108.800 -0.819 0.000 2.623 92 G HA2 -0.037 3.914 3.960 -0.014 0.000 0.214 92 G HA3 -0.037 3.914 3.960 -0.014 0.000 0.214 92 G C 1.575 176.219 174.900 -0.426 0.000 1.138 92 G CA 0.332 44.813 45.100 -1.032 0.000 0.794 92 G HN 0.382 nan 8.290 nan 0.000 0.535 93 G N 1.777 110.387 108.800 -0.316 0.000 2.606 93 G HA2 -0.338 3.613 3.960 -0.014 0.000 0.223 93 G HA3 -0.338 3.613 3.960 -0.014 0.000 0.223 93 G C 1.351 176.181 174.900 -0.116 0.000 1.106 93 G CA 1.454 46.446 45.100 -0.181 0.000 0.745 93 G HN 0.666 nan 8.290 nan 0.000 0.597 94 N N -1.293 117.345 118.700 -0.102 0.000 2.299 94 N HA 0.132 4.863 4.740 -0.014 0.000 0.246 94 N C 0.732 176.218 175.510 -0.041 0.000 1.254 94 N CA -0.193 52.821 53.050 -0.060 0.000 0.879 94 N CB 0.343 38.803 38.487 -0.046 0.000 1.214 94 N HN 0.260 nan 8.380 nan 0.000 0.510 95 K N 0.138 120.511 120.400 -0.044 0.000 2.413 95 K HA 0.288 4.600 4.320 -0.014 0.000 0.204 95 K C -0.466 176.148 176.600 0.024 0.000 1.041 95 K CA -0.001 56.289 56.287 0.006 0.000 1.082 95 K CB 1.735 34.269 32.500 0.057 0.000 0.871 95 K HN -0.055 nan 8.250 nan 0.000 0.535 96 V N 0.337 120.245 119.914 -0.010 0.000 2.735 96 V HA 0.423 4.534 4.120 -0.014 0.000 0.310 96 V C 0.176 176.243 176.094 -0.045 0.000 1.061 96 V CA -0.562 61.732 62.300 -0.010 0.000 0.913 96 V CB 1.675 33.491 31.823 -0.012 0.000 1.005 96 V HN 0.148 nan 8.190 nan 0.000 0.428 97 A N 3.413 126.208 122.820 -0.042 0.000 1.983 97 A HA 0.412 4.723 4.320 -0.014 0.000 0.207 97 A C 0.650 178.177 177.584 -0.095 0.000 1.412 97 A CA 0.234 52.242 52.037 -0.049 0.000 0.750 97 A CB 0.194 19.188 19.000 -0.009 0.000 1.047 97 A HN 0.687 nan 8.150 nan 0.000 0.504 98 N N -0.054 118.598 118.700 -0.080 0.000 2.342 98 N HA 0.535 5.266 4.740 -0.014 0.000 0.293 98 N C -1.591 173.832 175.510 -0.145 0.000 1.026 98 N CA -0.072 52.913 53.050 -0.108 0.000 0.857 98 N CB 2.366 40.841 38.487 -0.020 0.000 1.256 98 N HN 0.036 nan 8.380 nan 0.000 0.484 99 V N 1.716 121.484 119.914 -0.242 0.000 2.540 99 V HA 0.508 4.619 4.120 -0.014 0.000 0.302 99 V C -0.313 175.749 176.094 -0.054 0.000 1.035 99 V CA -0.740 61.450 62.300 -0.183 0.000 0.873 99 V CB 2.205 33.822 31.823 -0.343 0.000 0.992 99 V HN 0.327 nan 8.190 nan 0.000 0.428 100 V N 3.621 123.541 119.914 0.009 0.000 2.525 100 V HA 0.588 4.700 4.120 -0.014 0.000 0.299 100 V C 0.062 176.210 176.094 0.090 0.000 1.034 100 V CA -0.443 61.888 62.300 0.051 0.000 0.863 100 V CB 2.236 34.071 31.823 0.020 0.000 0.999 100 V HN 1.027 nan 8.190 nan 0.000 0.423 101 T N 3.266 117.896 114.554 0.126 0.000 2.918 101 T HA 0.843 5.184 4.350 -0.014 0.000 0.286 101 T C -0.739 174.049 174.700 0.146 0.000 1.026 101 T CA -0.743 61.445 62.100 0.147 0.000 1.031 101 T CB 1.652 70.614 68.868 0.156 0.000 1.046 101 T HN 0.369 nan 8.240 nan 0.000 0.479 102 L N 2.145 123.470 121.223 0.170 0.000 2.342 102 L HA 0.622 4.953 4.340 -0.014 0.000 0.276 102 L C 1.181 178.153 176.870 0.170 0.000 0.997 102 L CA -0.961 53.979 54.840 0.167 0.000 0.838 102 L CB 1.211 43.378 42.059 0.181 0.000 1.224 102 L HN 1.157 nan 8.230 nan 0.000 0.416 103 G N 2.171 111.079 108.800 0.179 0.000 2.341 103 G HA2 -0.231 3.721 3.960 -0.014 0.000 0.292 103 G HA3 -0.231 3.721 3.960 -0.014 0.000 0.292 103 G C 0.570 175.553 174.900 0.139 0.000 1.021 103 G CA 0.203 45.421 45.100 0.196 0.000 0.905 103 G HN 0.952 nan 8.290 nan 0.000 0.508 104 G N -0.656 108.214 108.800 0.117 0.000 2.398 104 G HA2 0.600 4.551 3.960 -0.014 0.000 0.246 104 G HA3 0.600 4.551 3.960 -0.014 0.000 0.246 104 G C 0.744 175.665 174.900 0.035 0.000 1.289 104 G CA 0.446 45.591 45.100 0.075 0.000 0.869 104 G HN 1.593 nan 8.290 nan 0.000 0.543 105 A N 3.050 125.881 122.820 0.018 0.000 3.117 105 A HA 0.190 4.502 4.320 -0.014 0.000 0.255 105 A C 1.649 179.226 177.584 -0.012 0.000 1.583 105 A CA -0.532 51.499 52.037 -0.010 0.000 1.234 105 A CB -0.426 18.566 19.000 -0.014 0.000 1.076 105 A HN 0.639 nan 8.150 nan 0.000 0.653 106 N N 1.059 119.749 118.700 -0.017 0.000 2.149 106 N HA -0.171 4.560 4.740 -0.014 0.000 0.188 106 N C 1.390 176.876 175.510 -0.039 0.000 1.019 106 N CA 1.205 54.246 53.050 -0.015 0.000 0.857 106 N CB -0.170 38.303 38.487 -0.023 0.000 0.997 106 N HN 0.629 nan 8.380 nan 0.000 0.426 107 R N 0.621 121.065 120.500 -0.093 0.000 2.339 107 R HA 0.144 4.476 4.340 -0.014 0.000 0.199 107 R C 1.663 177.949 176.300 -0.024 0.000 1.018 107 R CA 0.106 56.148 56.100 -0.096 0.000 1.036 107 R CB -0.079 30.089 30.300 -0.221 0.000 0.899 107 R HN 0.251 nan 8.270 nan 0.000 0.473 108 L N -0.587 120.632 121.223 -0.005 0.000 2.465 108 L HA -0.054 4.278 4.340 -0.014 0.000 0.224 108 L C 1.338 178.236 176.870 0.047 0.000 1.145 108 L CA 0.981 55.830 54.840 0.014 0.000 0.834 108 L CB -0.134 41.924 42.059 -0.001 0.000 0.944 108 L HN 0.175 nan 8.230 nan 0.000 0.451 109 T N -2.655 111.942 114.554 0.072 0.000 3.151 109 T HA 0.063 4.405 4.350 -0.014 0.000 0.239 109 T C 0.743 175.537 174.700 0.158 0.000 0.979 109 T CA 0.559 62.757 62.100 0.164 0.000 1.194 109 T CB 0.727 69.716 68.868 0.202 0.000 0.982 109 T HN 0.201 nan 8.240 nan 0.000 0.428 110 T N 0.096 114.689 114.554 0.065 0.000 2.802 110 T HA 0.323 4.664 4.350 -0.014 0.000 0.311 110 T C -1.125 173.546 174.700 -0.047 0.000 1.405 110 T CA -0.613 61.499 62.100 0.021 0.000 1.016 110 T CB 1.670 70.531 68.868 -0.011 0.000 1.352 110 T HN -0.119 nan 8.240 nan 0.000 0.498 111 D N 0.988 121.352 120.400 -0.059 0.000 2.367 111 D HA 0.218 4.849 4.640 -0.014 0.000 0.207 111 D C 0.038 176.271 176.300 -0.113 0.000 1.034 111 D CA 0.489 54.432 54.000 -0.095 0.000 0.861 111 D CB 0.597 41.356 40.800 -0.067 0.000 0.943 111 D HN 0.408 nan 8.370 nan 0.000 0.515 112 K N 0.628 120.957 120.400 -0.118 0.000 2.316 112 K HA 0.640 4.952 4.320 -0.014 0.000 0.251 112 K C -0.672 175.785 176.600 -0.238 0.000 0.934 112 K CA -0.827 55.371 56.287 -0.147 0.000 0.802 112 K CB 2.831 35.267 32.500 -0.105 0.000 1.171 112 K HN -0.189 nan 8.250 nan 0.000 0.426 113 A N 3.933 126.552 122.820 -0.334 0.000 2.515 113 A HA 0.188 4.500 4.320 -0.014 0.000 0.263 113 A C -2.251 175.073 177.584 -0.434 0.000 1.096 113 A CA -0.842 50.793 52.037 -0.670 0.000 0.769 113 A CB -0.683 17.871 19.000 -0.744 0.000 1.040 113 A HN 0.327 nan 8.150 nan 0.000 0.505 114 P HA 0.165 nan 4.420 nan 0.000 0.271 114 P C -2.040 175.302 177.300 0.070 0.000 1.226 114 P CA -1.028 62.011 63.100 -0.102 0.000 0.765 114 P CB 0.613 32.274 31.700 -0.065 0.000 0.835 115 P HA -0.005 nan 4.420 nan 0.000 0.222 115 P C 0.602 177.926 177.300 0.040 0.000 1.153 115 P CA 1.192 64.325 63.100 0.056 0.000 0.798 115 P CB -0.102 31.602 31.700 0.008 0.000 0.796 116 G N -1.099 107.699 108.800 -0.002 0.000 2.627 116 G HA2 -0.137 3.814 3.960 -0.014 0.000 0.214 116 G HA3 -0.137 3.814 3.960 -0.014 0.000 0.214 116 G C 0.413 175.284 174.900 -0.047 0.000 1.331 116 G CA 0.079 45.157 45.100 -0.036 0.000 0.891 116 G HN 0.206 nan 8.290 nan 0.000 0.539 117 T N -2.879 111.642 114.554 -0.055 0.000 3.132 117 T HA 0.386 4.727 4.350 -0.014 0.000 0.274 117 T C 0.155 174.834 174.700 -0.034 0.000 1.011 117 T CA 0.965 63.036 62.100 -0.047 0.000 0.899 117 T CB 0.561 69.394 68.868 -0.057 0.000 1.089 117 T HN 0.655 nan 8.240 nan 0.000 0.543 118 D N 2.552 122.935 120.400 -0.029 0.000 2.411 118 D HA 0.294 4.926 4.640 -0.014 0.000 0.225 118 D C -1.682 174.609 176.300 -0.015 0.000 1.156 118 D CA -2.305 51.682 54.000 -0.021 0.000 0.874 118 D CB 1.901 42.689 40.800 -0.020 0.000 1.034 118 D HN 0.002 nan 8.370 nan 0.000 0.502 119 P HA -0.111 nan 4.420 nan 0.000 0.218 119 P C 0.817 178.113 177.300 -0.007 0.000 1.146 119 P CA 0.853 63.947 63.100 -0.010 0.000 0.813 119 P CB 0.392 32.086 31.700 -0.010 0.000 0.778 120 N N -1.358 117.338 118.700 -0.007 0.000 2.368 120 N HA -0.042 4.689 4.740 -0.014 0.000 0.176 120 N C 0.818 176.327 175.510 -0.003 0.000 1.021 120 N CA 0.654 53.701 53.050 -0.005 0.000 0.888 120 N CB 0.140 38.623 38.487 -0.006 0.000 0.995 120 N HN 0.300 nan 8.380 nan 0.000 0.437 121 Q N 0.869 120.667 119.800 -0.004 0.000 2.274 121 Q HA 0.218 4.550 4.340 -0.014 0.000 0.268 121 Q C -1.328 174.673 176.000 0.001 0.000 1.015 121 Q CA -0.514 55.288 55.803 -0.001 0.000 0.775 121 Q CB 1.665 30.401 28.738 -0.004 0.000 1.256 121 Q HN -0.108 nan 8.270 nan 0.000 0.442 122 K N 3.534 123.940 120.400 0.011 0.000 2.185 122 K HA 0.350 4.661 4.320 -0.014 0.000 0.271 122 K C 0.080 176.695 176.600 0.025 0.000 1.013 122 K CA -0.386 55.916 56.287 0.026 0.000 0.943 122 K CB 0.880 33.405 32.500 0.042 0.000 0.998 122 K HN 0.598 nan 8.250 nan 0.000 0.468 123 I N 3.819 124.410 120.570 0.035 0.000 2.648 123 I HA -0.020 4.141 4.170 -0.014 0.000 0.284 123 I C 0.202 176.304 176.117 -0.024 0.000 1.153 123 I CA 0.062 61.333 61.300 -0.049 0.000 1.426 123 I CB 0.181 38.128 38.000 -0.088 0.000 1.381 123 I HN 0.253 nan 8.210 nan 0.000 0.571 124 L N 6.952 128.088 121.223 -0.145 0.000 2.322 124 L HA 0.459 4.791 4.340 -0.014 0.000 0.279 124 L C -1.060 175.690 176.870 -0.200 0.000 1.036 124 L CA -0.707 54.114 54.840 -0.031 0.000 0.807 124 L CB 0.981 43.038 42.059 -0.003 0.000 1.226 124 L HN 0.396 nan 8.230 nan 0.000 0.433 125 Y N 0.038 120.353 120.300 0.024 0.000 2.462 125 Y HA 0.511 5.053 4.550 -0.013 0.000 0.346 125 Y C -0.016 175.905 175.900 0.034 0.000 0.976 125 Y CA -0.892 57.226 58.100 0.030 0.000 1.044 125 Y CB 2.460 40.935 38.460 0.026 0.000 1.230 125 Y HN 0.350 nan 8.280 nan 0.000 0.455 126 T N 1.565 116.226 114.554 0.179 0.000 2.906 126 T HA 0.285 4.626 4.350 -0.014 0.000 0.302 126 T C -0.795 173.983 174.700 0.130 0.000 1.002 126 T CA -0.791 61.381 62.100 0.120 0.000 0.988 126 T CB 1.027 69.934 68.868 0.066 0.000 0.972 126 T HN 0.504 nan 8.240 nan 0.000 0.447 127 S N 4.234 120.018 115.700 0.141 0.000 2.420 127 S HA 0.602 5.063 4.470 -0.014 0.000 0.313 127 S C -0.134 174.544 174.600 0.131 0.000 1.079 127 S CA -0.717 57.592 58.200 0.181 0.000 1.104 127 S CB -0.238 63.102 63.200 0.234 0.000 0.969 127 S HN 0.567 nan 8.310 nan 0.000 0.471 128 I N 6.465 127.082 120.570 0.079 0.000 2.359 128 I HA 0.511 4.672 4.170 -0.014 0.000 0.294 128 I C -0.837 175.293 176.117 0.021 0.000 0.987 128 I CA -0.923 60.327 61.300 -0.083 0.000 1.225 128 I CB 1.105 39.073 38.000 -0.053 0.000 1.366 128 I HN 0.715 nan 8.210 nan 0.000 0.466 129 Y N 2.635 122.933 120.300 -0.003 0.000 2.581 129 Y HA 0.618 5.160 4.550 -0.014 0.000 0.337 129 Y C -0.769 175.118 175.900 -0.022 0.000 1.108 129 Y CA -1.269 56.836 58.100 0.009 0.000 1.033 129 Y CB 1.153 39.626 38.460 0.023 0.000 1.318 129 Y HN 0.395 nan 8.280 nan 0.000 0.459 130 S N 0.550 116.349 115.700 0.166 0.000 2.475 130 S HA 0.371 4.833 4.470 -0.014 0.000 0.298 130 S C 0.794 175.490 174.600 0.160 0.000 1.119 130 S CA -0.061 58.187 58.200 0.080 0.000 1.085 130 S CB 0.925 64.164 63.200 0.064 0.000 1.028 130 S HN 1.085 nan 8.310 nan 0.000 0.489 131 S N 2.534 118.319 115.700 0.142 0.000 2.547 131 S HA 0.017 4.479 4.470 -0.014 0.000 0.235 131 S C 0.398 175.093 174.600 0.159 0.000 0.980 131 S CA 0.586 58.908 58.200 0.203 0.000 0.941 131 S CB -0.157 63.242 63.200 0.331 0.000 0.763 131 S HN 0.751 nan 8.310 nan 0.000 0.532 132 D N 1.384 121.865 120.400 0.136 0.000 2.424 132 D HA 0.160 4.791 4.640 -0.014 0.000 0.220 132 D C -0.466 175.892 176.300 0.097 0.000 1.150 132 D CA -0.026 54.036 54.000 0.104 0.000 0.831 132 D CB 0.029 40.884 40.800 0.092 0.000 0.981 132 D HN 0.391 nan 8.370 nan 0.000 0.500 133 D N 1.098 121.568 120.400 0.116 0.000 2.383 133 D HA 0.024 4.655 4.640 -0.014 0.000 0.252 133 D C 1.044 177.389 176.300 0.074 0.000 1.166 133 D CA -0.066 54.011 54.000 0.128 0.000 0.879 133 D CB 1.011 41.915 40.800 0.173 0.000 1.164 133 D HN -0.138 nan 8.370 nan 0.000 0.462 134 M N 4.073 123.705 119.600 0.052 0.000 2.371 134 M HA 0.038 4.509 4.480 -0.014 0.000 0.246 134 M C 0.949 177.227 176.300 -0.037 0.000 1.103 134 M CA -0.089 55.219 55.300 0.014 0.000 1.010 134 M CB 0.290 32.903 32.600 0.020 0.000 1.457 134 M HN 0.443 nan 8.290 nan 0.000 0.486 135 I N -0.749 119.758 120.570 -0.105 0.000 2.947 135 I HA 0.142 4.304 4.170 -0.014 0.000 0.263 135 I C 0.823 176.800 176.117 -0.233 0.000 1.130 135 I CA 0.696 61.855 61.300 -0.236 0.000 1.448 135 I CB -0.300 37.385 38.000 -0.524 0.000 1.222 135 I HN -0.174 nan 8.210 nan 0.000 0.453 136 V N 3.517 123.297 119.914 -0.224 0.000 2.350 136 V HA 0.324 4.435 4.120 -0.014 0.000 0.285 136 V C 0.309 176.392 176.094 -0.019 0.000 1.014 136 V CA -0.475 61.761 62.300 -0.107 0.000 0.831 136 V CB 1.367 33.150 31.823 -0.067 0.000 1.000 136 V HN 0.169 nan 8.190 nan 0.000 0.433 137 M N 3.383 122.980 119.600 -0.005 0.000 2.250 137 M HA 0.091 4.563 4.480 -0.014 0.000 0.337 137 M C 1.410 177.700 176.300 -0.016 0.000 1.161 137 M CA 0.593 55.906 55.300 0.021 0.000 1.088 137 M CB -0.010 32.630 32.600 0.067 0.000 1.639 137 M HN 0.611 nan 8.290 nan 0.000 0.447 138 N N 0.802 119.476 118.700 -0.045 0.000 2.289 138 N HA -0.214 4.517 4.740 -0.014 0.000 0.184 138 N C 1.461 176.793 175.510 -0.297 0.000 1.016 138 N CA 0.767 53.663 53.050 -0.258 0.000 0.872 138 N CB -0.115 38.252 38.487 -0.200 0.000 0.973 138 N HN 0.609 nan 8.380 nan 0.000 0.433 139 Y N 1.886 122.071 120.300 -0.191 0.000 2.165 139 Y HA -0.159 4.383 4.550 -0.014 0.000 0.286 139 Y C 1.785 177.600 175.900 -0.142 0.000 1.155 139 Y CA 1.358 59.370 58.100 -0.147 0.000 1.164 139 Y CB -0.319 38.090 38.460 -0.086 0.000 0.978 139 Y HN 0.007 nan 8.280 nan 0.000 0.513 140 L N -0.945 120.132 121.223 -0.243 0.000 2.217 140 L HA -0.154 4.177 4.340 -0.014 0.000 0.211 140 L C 2.423 179.140 176.870 -0.255 0.000 1.107 140 L CA 1.187 55.860 54.840 -0.279 0.000 0.783 140 L CB -0.545 41.468 42.059 -0.076 0.000 0.919 140 L HN 0.135 nan 8.230 nan 0.000 0.442 141 S N -0.845 114.698 115.700 -0.263 0.000 2.377 141 S HA 0.025 4.486 4.470 -0.014 0.000 0.223 141 S C 0.839 175.308 174.600 -0.218 0.000 1.030 141 S CA 0.259 58.336 58.200 -0.205 0.000 0.970 141 S CB -0.072 63.005 63.200 -0.206 0.000 0.830 141 S HN 0.313 nan 8.310 nan 0.000 0.473 142 R N 1.289 121.556 120.500 -0.389 0.000 2.486 142 R HA 0.100 4.432 4.340 -0.014 0.000 0.303 142 R C -0.964 175.241 176.300 -0.159 0.000 0.958 142 R CA 0.061 56.030 56.100 -0.218 0.000 1.077 142 R CB -0.033 30.126 30.300 -0.234 0.000 0.921 142 R HN 0.106 nan 8.270 nan 0.000 0.406 143 L N 3.426 124.604 121.223 -0.074 0.000 2.333 143 L HA 0.247 4.578 4.340 -0.014 0.000 0.280 143 L C -0.855 175.962 176.870 -0.090 0.000 1.004 143 L CA -0.610 54.165 54.840 -0.108 0.000 0.820 143 L CB 1.722 43.711 42.059 -0.117 0.000 1.247 143 L HN 0.446 nan 8.230 nan 0.000 0.416 144 D N 3.968 124.306 120.400 -0.103 0.000 2.412 144 D HA 0.437 5.069 4.640 -0.014 0.000 0.257 144 D C 1.103 177.356 176.300 -0.079 0.000 1.217 144 D CA 1.562 55.518 54.000 -0.073 0.000 0.897 144 D CB 0.835 41.594 40.800 -0.068 0.000 1.132 144 D HN 0.848 nan 8.370 nan 0.000 0.493 145 G N 1.274 110.050 108.800 -0.040 0.000 2.175 145 G HA2 -0.130 3.821 3.960 -0.014 0.000 0.244 145 G HA3 -0.130 3.821 3.960 -0.014 0.000 0.244 145 G C 0.478 175.376 174.900 -0.004 0.000 0.982 145 G CA 0.179 45.263 45.100 -0.026 0.000 0.641 145 G HN 0.834 nan 8.290 nan 0.000 0.527 146 A N -0.338 122.477 122.820 -0.008 0.000 2.256 146 A HA 0.843 5.154 4.320 -0.014 0.000 0.318 146 A C 0.594 178.225 177.584 0.077 0.000 1.103 146 A CA 0.137 52.208 52.037 0.057 0.000 0.860 146 A CB 0.616 19.644 19.000 0.046 0.000 1.182 146 A HN 0.748 nan 8.150 nan 0.000 0.501 147 R N 1.700 122.261 120.500 0.103 0.000 2.272 147 R HA 0.105 4.436 4.340 -0.014 0.000 0.334 147 R C -1.114 175.237 176.300 0.086 0.000 1.117 147 R CA -0.227 55.921 56.100 0.079 0.000 0.966 147 R CB -0.227 30.114 30.300 0.068 0.000 1.049 147 R HN 0.689 nan 8.270 nan 0.000 0.477 148 N N 4.207 122.964 118.700 0.096 0.000 2.420 148 N HA 0.133 4.864 4.740 -0.014 0.000 0.249 148 N C -1.076 174.446 175.510 0.021 0.000 1.033 148 N CA -0.170 52.976 53.050 0.160 0.000 0.944 148 N CB 1.994 40.633 38.487 0.254 0.000 1.113 148 N HN 0.233 nan 8.380 nan 0.000 0.502 149 V N 2.456 122.264 119.914 -0.177 0.000 2.378 149 V HA 0.261 4.372 4.120 -0.014 0.000 0.288 149 V C 0.230 175.881 176.094 -0.739 0.000 1.016 149 V CA -0.790 61.324 62.300 -0.311 0.000 0.840 149 V CB 1.739 33.446 31.823 -0.194 0.000 0.994 149 V HN 0.538 nan 8.190 nan 0.000 0.431 150 Q N 4.950 124.381 119.800 -0.614 0.000 2.271 150 Q HA 0.717 5.049 4.340 -0.014 0.000 0.258 150 Q C -0.726 174.962 176.000 -0.519 0.000 0.936 150 Q CA -0.516 54.870 55.803 -0.696 0.000 0.909 150 Q CB 1.764 30.360 28.738 -0.237 0.000 1.253 150 Q HN 0.888 nan 8.270 nan 0.000 0.440 151 I N -0.610 119.649 120.570 -0.519 0.000 3.237 151 I HA 0.621 4.783 4.170 -0.014 0.000 0.308 151 I C -0.820 174.915 176.117 -0.636 0.000 1.093 151 I CA -1.060 59.939 61.300 -0.502 0.000 1.001 151 I CB 2.155 40.002 38.000 -0.256 0.000 1.245 151 I HN 0.567 nan 8.210 nan 0.000 0.485 152 H N 0.186 119.244 119.070 -0.019 0.000 2.894 152 H HA 0.426 4.973 4.556 -0.014 0.000 0.368 152 H C 0.354 175.679 175.328 -0.004 0.000 1.181 152 H CA -0.217 55.832 56.048 0.001 0.000 1.146 152 H CB 1.893 31.658 29.762 0.004 0.000 1.839 152 H HN 1.086 nan 8.280 nan 0.000 0.557 153 G N 0.343 109.228 108.800 0.143 0.000 2.179 153 G HA2 -0.223 3.728 3.960 -0.014 0.000 0.257 153 G HA3 -0.223 3.728 3.960 -0.014 0.000 0.257 153 G C -0.206 174.716 174.900 0.037 0.000 1.010 153 G CA 0.646 45.790 45.100 0.072 0.000 0.736 153 G HN 0.573 nan 8.290 nan 0.000 0.513 154 V N -0.243 119.693 119.914 0.036 0.000 2.709 154 V HA 0.873 4.984 4.120 -0.014 0.000 0.308 154 V C 0.785 176.907 176.094 0.046 0.000 1.062 154 V CA 0.332 62.643 62.300 0.018 0.000 0.901 154 V CB 1.799 33.611 31.823 -0.017 0.000 1.003 154 V HN 1.094 nan 8.190 nan 0.000 0.425 155 G N 2.744 111.573 108.800 0.049 0.000 2.616 155 G HA2 0.213 4.164 3.960 -0.014 0.000 0.268 155 G HA3 0.213 4.164 3.960 -0.014 0.000 0.268 155 G C 0.486 175.461 174.900 0.124 0.000 1.213 155 G CA 0.558 45.711 45.100 0.088 0.000 0.926 155 G HN 1.098 nan 8.290 nan 0.000 0.523 156 H N 0.117 119.234 119.070 0.077 0.000 2.319 156 H HA -0.094 4.454 4.556 -0.014 0.000 0.299 156 H C 2.468 177.915 175.328 0.198 0.000 1.092 156 H CA 2.246 58.370 56.048 0.127 0.000 1.302 156 H CB 0.135 29.956 29.762 0.099 0.000 1.373 156 H HN 0.249 nan 8.280 nan 0.000 0.497 157 M N -0.591 119.071 119.600 0.103 0.000 2.288 157 M HA 0.065 4.536 4.480 -0.014 0.000 0.266 157 M C 2.573 178.852 176.300 -0.035 0.000 1.072 157 M CA 1.121 56.421 55.300 -0.001 0.000 1.132 157 M CB -1.234 31.404 32.600 0.063 0.000 1.386 157 M HN 0.485 nan 8.290 nan 0.000 0.432 158 G N 0.288 109.097 108.800 0.015 0.000 2.479 158 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.220 158 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.220 158 G C 1.665 176.532 174.900 -0.054 0.000 1.115 158 G CA 0.402 45.510 45.100 0.013 0.000 0.757 158 G HN 0.411 nan 8.290 nan 0.000 0.560 159 L N -0.224 120.942 121.223 -0.094 0.000 2.127 159 L HA -0.064 4.267 4.340 -0.014 0.000 0.211 159 L C 2.628 179.362 176.870 -0.226 0.000 1.089 159 L CA 0.639 55.401 54.840 -0.130 0.000 0.757 159 L CB -0.325 41.691 42.059 -0.072 0.000 0.899 159 L HN 0.211 nan 8.230 nan 0.000 0.434 160 L N -1.929 119.081 121.223 -0.356 0.000 2.465 160 L HA -0.164 4.168 4.340 -0.014 0.000 0.224 160 L C 1.155 177.591 176.870 -0.723 0.000 1.145 160 L CA 0.879 55.378 54.840 -0.569 0.000 0.834 160 L CB -0.206 41.369 42.059 -0.806 0.000 0.944 160 L HN 0.251 nan 8.230 nan 0.000 0.451 161 Y N -2.284 117.906 120.300 -0.183 0.000 2.563 161 Y HA 0.206 4.747 4.550 -0.014 0.000 0.250 161 Y C 1.182 176.734 175.900 -0.579 0.000 1.126 161 Y CA -0.553 57.398 58.100 -0.248 0.000 1.231 161 Y CB 0.574 38.951 38.460 -0.138 0.000 1.288 161 Y HN -0.111 nan 8.280 nan 0.000 0.537 162 S N 0.739 116.145 115.700 -0.490 0.000 2.505 162 S HA 0.084 4.546 4.470 -0.014 0.000 0.276 162 S C 1.463 175.563 174.600 -0.834 0.000 1.274 162 S CA 0.293 58.203 58.200 -0.482 0.000 1.053 162 S CB 0.669 63.701 63.200 -0.279 0.000 0.919 162 S HN 0.451 nan 8.310 nan 0.000 0.490 163 S N 4.105 119.418 115.700 -0.644 0.000 2.447 163 S HA -0.145 4.316 4.470 -0.014 0.000 0.233 163 S C 1.676 176.070 174.600 -0.343 0.000 1.006 163 S CA 0.922 58.781 58.200 -0.570 0.000 0.957 163 S CB -0.411 62.634 63.200 -0.259 0.000 0.773 163 S HN 0.858 nan 8.310 nan 0.000 0.507 164 Q N 0.725 120.366 119.800 -0.264 0.000 2.046 164 Q HA -0.065 4.266 4.340 -0.014 0.000 0.200 164 Q C 2.108 178.012 176.000 -0.160 0.000 0.975 164 Q CA 1.789 57.494 55.803 -0.162 0.000 0.836 164 Q CB -0.242 28.418 28.738 -0.130 0.000 0.896 164 Q HN 0.547 nan 8.270 nan 0.000 0.428 165 V N 0.408 120.200 119.914 -0.203 0.000 2.343 165 V HA -0.267 3.844 4.120 -0.014 0.000 0.247 165 V C 2.095 178.150 176.094 -0.064 0.000 1.051 165 V CA 1.576 63.797 62.300 -0.132 0.000 1.036 165 V CB -0.874 30.867 31.823 -0.137 0.000 0.654 165 V HN 0.413 nan 8.190 nan 0.000 0.451 166 Y N 1.231 121.321 120.300 -0.349 0.000 2.081 166 Y HA -0.248 4.294 4.550 -0.013 0.000 0.280 166 Y C 2.944 178.606 175.900 -0.398 0.000 1.163 166 Y CA 1.397 59.127 58.100 -0.616 0.000 1.135 166 Y CB -1.429 36.235 38.460 -1.326 0.000 0.970 166 Y HN 0.252 nan 8.280 nan 0.000 0.498 167 S N 0.197 115.839 115.700 -0.097 0.000 2.370 167 S HA -0.179 4.283 4.470 -0.014 0.000 0.226 167 S C 2.263 176.899 174.600 0.061 0.000 1.033 167 S CA 1.361 59.596 58.200 0.058 0.000 1.011 167 S CB -0.687 62.534 63.200 0.036 0.000 0.852 167 S HN 0.354 nan 8.310 nan 0.000 0.457 168 L N 0.846 122.074 121.223 0.008 0.000 2.093 168 L HA -0.070 4.262 4.340 -0.014 0.000 0.208 168 L C 2.206 179.087 176.870 0.018 0.000 1.085 168 L CA 0.981 55.825 54.840 0.007 0.000 0.755 168 L CB -0.582 41.460 42.059 -0.029 0.000 0.904 168 L HN 0.292 nan 8.230 nan 0.000 0.435 169 I N 0.037 120.614 120.570 0.011 0.000 2.179 169 I HA -0.343 3.819 4.170 -0.014 0.000 0.242 169 I C 2.741 178.840 176.117 -0.030 0.000 1.088 169 I CA 1.476 62.768 61.300 -0.014 0.000 1.357 169 I CB -0.360 37.619 38.000 -0.035 0.000 1.051 169 I HN 0.268 nan 8.210 nan 0.000 0.409 170 K N 1.310 121.726 120.400 0.026 0.000 2.032 170 K HA -0.252 4.060 4.320 -0.014 0.000 0.209 170 K C 1.970 178.646 176.600 0.128 0.000 1.048 170 K CA 1.847 58.158 56.287 0.040 0.000 0.927 170 K CB -0.111 32.511 32.500 0.205 0.000 0.712 170 K HN 0.322 nan 8.250 nan 0.000 0.441 171 E N -0.633 119.633 120.200 0.110 0.000 2.085 171 E HA -0.171 4.171 4.350 -0.014 0.000 0.194 171 E C 2.012 178.666 176.600 0.090 0.000 0.994 171 E CA 1.208 57.670 56.400 0.103 0.000 0.801 171 E CB -0.225 29.518 29.700 0.072 0.000 0.743 171 E HN 0.601 nan 8.360 nan 0.000 0.453 172 G N 1.055 109.891 108.800 0.060 0.000 2.418 172 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.217 172 G HA3 -0.218 3.733 3.960 -0.014 0.000 0.217 172 G C 1.530 176.467 174.900 0.062 0.000 1.158 172 G CA 0.326 45.455 45.100 0.048 0.000 0.771 172 G HN 0.108 nan 8.290 nan 0.000 0.545 173 L N 0.003 121.269 121.223 0.072 0.000 2.362 173 L HA 0.041 4.372 4.340 -0.014 0.000 0.219 173 L C 1.728 178.751 176.870 0.255 0.000 1.134 173 L CA 0.546 55.471 54.840 0.142 0.000 0.807 173 L CB -0.226 41.889 42.059 0.092 0.000 0.927 173 L HN 0.244 nan 8.230 nan 0.000 0.447 174 N N -0.191 118.652 118.700 0.238 0.000 2.322 174 N HA 0.106 4.837 4.740 -0.014 0.000 0.216 174 N C 1.003 176.591 175.510 0.131 0.000 1.144 174 N CA 0.405 53.586 53.050 0.219 0.000 0.830 174 N CB 0.478 39.100 38.487 0.225 0.000 1.034 174 N HN 0.342 nan 8.380 nan 0.000 0.484 175 G N 0.006 108.869 108.800 0.105 0.000 2.143 175 G HA2 -0.255 3.696 3.960 -0.014 0.000 0.249 175 G HA3 -0.255 3.696 3.960 -0.014 0.000 0.249 175 G C 0.825 175.760 174.900 0.058 0.000 0.981 175 G CA 0.010 45.150 45.100 0.067 0.000 0.665 175 G HN 0.455 nan 8.290 nan 0.000 0.528 176 G N 0.175 109.014 108.800 0.065 0.000 2.956 176 G HA2 0.477 4.428 3.960 -0.014 0.000 0.207 176 G HA3 0.477 4.428 3.960 -0.014 0.000 0.207 176 G C 1.064 175.994 174.900 0.051 0.000 1.162 176 G CA 1.113 46.247 45.100 0.056 0.000 0.796 176 G HN 1.109 nan 8.290 nan 0.000 0.527 177 G N -0.443 108.387 108.800 0.050 0.000 2.582 177 G HA2 0.574 4.525 3.960 -0.014 0.000 0.232 177 G HA3 0.574 4.525 3.960 -0.014 0.000 0.232 177 G C -0.200 174.743 174.900 0.071 0.000 1.458 177 G CA -0.167 44.971 45.100 0.063 0.000 1.062 177 G HN 0.641 nan 8.290 nan 0.000 0.566 178 Q N -2.504 117.358 119.800 0.103 0.000 2.776 178 Q HA 0.418 4.749 4.340 -0.014 0.000 0.289 178 Q C -2.022 174.065 176.000 0.145 0.000 0.912 178 Q CA -1.044 54.818 55.803 0.099 0.000 0.789 178 Q CB 1.429 30.210 28.738 0.072 0.000 1.498 178 Q HN 0.422 nan 8.270 nan 0.000 0.408 179 N N 0.742 119.508 118.700 0.109 0.000 2.827 179 N HA 0.114 4.845 4.740 -0.014 0.000 0.240 179 N C -1.128 174.413 175.510 0.053 0.000 1.352 179 N CA 0.114 53.227 53.050 0.105 0.000 0.760 179 N CB 1.695 40.278 38.487 0.159 0.000 1.426 179 N HN 0.741 nan 8.380 nan 0.000 0.561 180 T N -0.873 113.701 114.554 0.032 0.000 3.406 180 T HA 0.327 4.669 4.350 -0.014 0.000 0.244 180 T C 0.225 174.929 174.700 0.006 0.000 0.949 180 T CA -0.141 61.971 62.100 0.019 0.000 0.926 180 T CB -0.636 68.242 68.868 0.017 0.000 1.089 180 T HN 0.343 nan 8.240 nan 0.000 0.604 181 N N 0.000 118.702 118.700 0.003 0.000 1.763 181 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 181 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 181 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667