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 2qgs_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSRXKIKKAY EYXKSFHQHD TTGHDIAHVE RVYNNACYIA KRENITDTLV DATA SEQUENCE IELSSLLHDT VDSKLTDEIL AYDQLKQFLS TLDLSSEISQ QVLYIIKHXS DATA SEQUENCE XXXXXXXHVK LSIDGEIVRD ADRLDAIGAI GIARTFQFSG HFGEPXWTET DATA SEQUENCE KLSNEELHTS LVEELDNSAI KHFYEKLFKL KDLXHTPTAK KLAEERHQFX DATA SEQUENCE IQYLKQFXSE WNFNK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 S N -0.586 115.123 115.700 0.016 0.000 2.348 3 S HA -0.091 4.379 4.470 0.001 0.000 0.221 3 S C 0.828 175.450 174.600 0.036 0.000 1.033 3 S CA 1.460 59.674 58.200 0.022 0.000 1.010 3 S CB -0.725 62.488 63.200 0.023 0.000 0.891 3 S HN 0.679 nan 8.310 nan 0.000 0.442 7 I N 2.631 123.254 120.570 0.089 0.000 2.226 7 I HA -0.173 3.997 4.170 0.001 0.000 0.245 7 I C 2.087 178.271 176.117 0.110 0.000 1.100 7 I CA 1.543 62.903 61.300 0.099 0.000 1.374 7 I CB -0.701 37.349 38.000 0.084 0.000 1.057 7 I HN 0.201 nan 8.210 nan 0.000 0.413 8 K N 0.841 121.304 120.400 0.105 0.000 2.057 8 K HA -0.164 4.157 4.320 0.001 0.000 0.207 8 K C 1.984 178.706 176.600 0.204 0.000 1.049 8 K CA 1.001 57.373 56.287 0.141 0.000 0.931 8 K CB 0.002 32.566 32.500 0.107 0.000 0.714 8 K HN 0.231 nan 8.250 nan 0.000 0.440 9 K N 0.184 120.712 120.400 0.214 0.000 2.148 9 K HA -0.034 4.287 4.320 0.001 0.000 0.204 9 K C 2.021 178.864 176.600 0.404 0.000 1.050 9 K CA 0.967 57.435 56.287 0.302 0.000 0.942 9 K CB -0.280 32.427 32.500 0.344 0.000 0.724 9 K HN 0.110 nan 8.250 nan 0.000 0.446 10 A N 0.461 123.548 122.820 0.446 0.000 1.930 10 A HA -0.181 4.139 4.320 0.001 0.000 0.217 10 A C 2.146 179.829 177.584 0.165 0.000 1.175 10 A CA 1.114 53.376 52.037 0.375 0.000 0.627 10 A CB -0.648 18.552 19.000 0.333 0.000 0.815 10 A HN 0.330 nan 8.150 nan 0.000 0.443 11 Y N 1.191 121.496 120.300 0.009 0.000 2.181 11 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 11 Y C 2.198 178.070 175.900 -0.048 0.000 1.146 11 Y CA 1.921 59.982 58.100 -0.065 0.000 1.164 11 Y CB -0.137 38.247 38.460 -0.127 0.000 0.982 11 Y HN 0.377 nan 8.280 nan 0.000 0.515 12 E N -0.480 119.652 120.200 -0.114 0.000 2.106 12 E HA -0.215 4.136 4.350 0.001 0.000 0.192 12 E C 0.684 177.142 176.600 -0.236 0.000 0.984 12 E CA 0.724 56.993 56.400 -0.219 0.000 0.806 12 E CB -0.957 28.707 29.700 -0.061 0.000 0.750 12 E HN 0.514 nan 8.360 nan 0.000 0.458 16 S N 0.822 116.344 115.700 -0.297 0.000 2.371 16 S HA -0.066 4.405 4.470 0.001 0.000 0.224 16 S C 1.670 176.059 174.600 -0.352 0.000 1.029 16 S CA 1.009 59.015 58.200 -0.322 0.000 0.978 16 S CB -0.186 62.809 63.200 -0.343 0.000 0.833 16 S HN 0.312 nan 8.310 nan 0.000 0.466 17 F N 2.455 122.059 119.950 -0.576 0.000 2.095 17 F HA -0.108 4.419 4.527 0.001 0.000 0.298 17 F C 2.032 177.566 175.800 -0.443 0.000 1.104 17 F CA 2.003 59.650 58.000 -0.588 0.000 1.232 17 F CB -0.381 38.175 39.000 -0.739 0.000 0.987 17 F HN 0.373 nan 8.300 nan 0.000 0.475 18 H N 0.912 119.852 119.070 -0.216 0.000 2.519 18 H HA 0.080 4.636 4.556 0.001 0.000 0.289 18 H C 1.923 177.107 175.328 -0.241 0.000 1.040 18 H CA 0.694 56.607 56.048 -0.224 0.000 1.165 18 H CB -0.479 29.251 29.762 -0.054 0.000 1.462 18 H HN 0.595 nan 8.280 nan 0.000 0.555 19 Q N 0.240 119.882 119.800 -0.263 0.000 2.181 19 Q HA -0.184 4.156 4.340 0.001 0.000 0.205 19 Q C 0.599 176.372 176.000 -0.378 0.000 0.980 19 Q CA 1.648 57.240 55.803 -0.353 0.000 0.862 19 Q CB -0.370 28.074 28.738 -0.490 0.000 0.905 19 Q HN 0.523 nan 8.270 nan 0.000 0.429 20 H N 0.466 119.459 119.070 -0.128 0.000 2.551 20 H HA 0.099 4.655 4.556 0.001 0.000 0.266 20 H C -0.241 175.033 175.328 -0.090 0.000 0.977 20 H CA 0.235 56.217 56.048 -0.110 0.000 1.163 20 H CB 0.094 29.779 29.762 -0.128 0.000 1.381 20 H HN 0.301 nan 8.280 nan 0.000 0.581 21 D N 0.683 121.079 120.400 -0.007 0.000 2.368 21 D HA -0.080 4.560 4.640 0.001 0.000 0.268 21 D C 1.427 177.693 176.300 -0.056 0.000 1.298 21 D CA 0.319 54.303 54.000 -0.026 0.000 0.938 21 D CB 0.834 41.613 40.800 -0.034 0.000 1.101 21 D HN 0.184 nan 8.370 nan 0.000 0.509 22 T N 1.176 115.697 114.554 -0.054 0.000 3.055 22 T HA -0.123 4.227 4.350 0.001 0.000 0.265 22 T C 1.745 176.376 174.700 -0.114 0.000 1.111 22 T CA 1.720 63.779 62.100 -0.069 0.000 1.118 22 T CB -0.081 68.758 68.868 -0.049 0.000 0.909 22 T HN 0.526 nan 8.240 nan 0.000 0.501 23 T N -2.276 112.188 114.554 -0.151 0.000 3.067 23 T HA 0.301 4.651 4.350 0.001 0.000 0.261 23 T C 1.999 176.430 174.700 -0.447 0.000 1.110 23 T CA 1.113 63.035 62.100 -0.296 0.000 1.113 23 T CB -0.569 68.150 68.868 -0.247 0.000 0.917 23 T HN 0.644 nan 8.240 nan 0.000 0.499 24 G N 1.123 109.771 108.800 -0.252 0.000 2.189 24 G HA2 -0.343 3.618 3.960 0.001 0.000 0.267 24 G HA3 -0.343 3.618 3.960 0.001 0.000 0.267 24 G C 0.824 175.637 174.900 -0.146 0.000 0.975 24 G CA 0.700 45.686 45.100 -0.190 0.000 0.644 24 G HN 0.613 nan 8.290 nan 0.000 0.537 25 H N 0.594 119.639 119.070 -0.042 0.000 2.357 25 H HA -0.017 4.539 4.556 0.001 0.000 0.301 25 H C 2.322 177.632 175.328 -0.029 0.000 1.082 25 H CA 1.426 57.460 56.048 -0.024 0.000 1.342 25 H CB -0.206 29.534 29.762 -0.035 0.000 1.389 25 H HN 0.424 nan 8.280 nan 0.000 0.511 26 D N 0.793 121.198 120.400 0.009 0.000 2.106 26 D HA -0.138 4.503 4.640 0.001 0.000 0.191 26 D C 2.446 178.637 176.300 -0.182 0.000 0.997 26 D CA 0.842 54.720 54.000 -0.203 0.000 0.834 26 D CB -0.489 40.012 40.800 -0.498 0.000 0.956 26 D HN 0.323 nan 8.370 nan 0.000 0.448 27 I N 0.986 121.493 120.570 -0.106 0.000 2.179 27 I HA -0.251 3.919 4.170 0.001 0.000 0.242 27 I C 2.472 178.631 176.117 0.070 0.000 1.088 27 I CA 1.061 62.362 61.300 0.001 0.000 1.357 27 I CB -0.254 37.748 38.000 0.004 0.000 1.051 27 I HN -0.062 nan 8.210 nan 0.000 0.409 28 A N 0.194 123.060 122.820 0.077 0.000 1.940 28 A HA -0.317 4.003 4.320 0.001 0.000 0.219 28 A C 2.168 179.829 177.584 0.128 0.000 1.176 28 A CA 2.242 54.340 52.037 0.102 0.000 0.631 28 A CB -1.020 18.042 19.000 0.104 0.000 0.814 28 A HN 0.594 nan 8.150 nan 0.000 0.446 29 H N -0.258 118.850 119.070 0.063 0.000 2.321 29 H HA -0.077 4.479 4.556 0.001 0.000 0.300 29 H C 1.723 177.130 175.328 0.132 0.000 1.087 29 H CA 2.124 58.218 56.048 0.077 0.000 1.319 29 H CB -0.296 29.501 29.762 0.059 0.000 1.379 29 H HN 0.115 nan 8.280 nan 0.000 0.501 30 V N 1.063 120.972 119.914 -0.009 0.000 2.358 30 V HA -0.201 3.919 4.120 0.001 0.000 0.246 30 V C 2.196 178.350 176.094 0.099 0.000 1.047 30 V CA 2.161 64.492 62.300 0.052 0.000 1.035 30 V CB -0.491 31.443 31.823 0.184 0.000 0.658 30 V HN 0.528 nan 8.190 nan 0.000 0.452 31 E N 0.029 120.305 120.200 0.127 0.000 2.118 31 E HA -0.223 4.127 4.350 0.001 0.000 0.195 31 E C 2.461 179.138 176.600 0.128 0.000 0.992 31 E CA 1.178 57.674 56.400 0.161 0.000 0.804 31 E CB -0.194 29.600 29.700 0.156 0.000 0.741 31 E HN 0.553 nan 8.360 nan 0.000 0.458 32 R N 0.383 120.909 120.500 0.042 0.000 2.090 32 R HA -0.062 4.278 4.340 0.001 0.000 0.228 32 R C 2.450 178.726 176.300 -0.041 0.000 1.110 32 R CA 0.814 56.913 56.100 -0.001 0.000 0.973 32 R CB -0.213 30.079 30.300 -0.014 0.000 0.869 32 R HN 0.047 nan 8.270 nan 0.000 0.440 33 V N 0.439 120.291 119.914 -0.103 0.000 2.295 33 V HA -0.287 3.833 4.120 0.001 0.000 0.246 33 V C 1.983 178.058 176.094 -0.033 0.000 1.049 33 V CA 1.774 63.993 62.300 -0.135 0.000 1.024 33 V CB -0.618 31.035 31.823 -0.283 0.000 0.648 33 V HN 0.309 nan 8.190 nan 0.000 0.447 34 Y N 1.869 122.138 120.300 -0.052 0.000 2.128 34 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 34 Y C 2.550 178.439 175.900 -0.019 0.000 1.154 34 Y CA 2.245 60.336 58.100 -0.015 0.000 1.149 34 Y CB -0.277 38.187 38.460 0.007 0.000 0.976 34 Y HN 0.293 nan 8.280 nan 0.000 0.505 35 N N 0.727 119.380 118.700 -0.079 0.000 2.166 35 N HA -0.182 4.558 4.740 0.001 0.000 0.186 35 N C 1.252 176.685 175.510 -0.129 0.000 1.019 35 N CA 1.419 54.378 53.050 -0.150 0.000 0.856 35 N CB -0.565 37.914 38.487 -0.013 0.000 0.993 35 N HN 0.522 nan 8.380 nan 0.000 0.426 36 N N 1.304 119.948 118.700 -0.094 0.000 2.142 36 N HA -0.049 4.691 4.740 0.001 0.000 0.186 36 N C 1.711 177.204 175.510 -0.029 0.000 1.023 36 N CA 1.113 54.129 53.050 -0.056 0.000 0.852 36 N CB -0.493 37.955 38.487 -0.064 0.000 0.998 36 N HN 0.203 nan 8.380 nan 0.000 0.424 37 A N 0.796 123.559 122.820 -0.096 0.000 1.933 37 A HA -0.136 4.184 4.320 0.001 0.000 0.218 37 A C 2.620 180.129 177.584 -0.125 0.000 1.175 37 A CA 1.249 53.228 52.037 -0.096 0.000 0.628 37 A CB -0.994 17.944 19.000 -0.103 0.000 0.814 37 A HN 0.428 nan 8.150 nan 0.000 0.444 38 C N -2.513 116.643 119.300 -0.240 0.000 2.440 38 C HA -0.036 4.425 4.460 0.001 0.000 0.278 38 C C 2.458 177.391 174.990 -0.094 0.000 1.295 38 C CA 0.899 59.779 59.018 -0.231 0.000 1.738 38 C CB -1.529 25.973 27.740 -0.398 0.000 1.987 38 C HN 0.728 nan 8.230 nan 0.000 0.492 39 Y N 1.619 121.827 120.300 -0.154 0.000 2.145 39 Y HA -0.129 4.422 4.550 0.001 0.000 0.286 39 Y C 2.195 178.050 175.900 -0.076 0.000 1.145 39 Y CA 1.619 59.659 58.100 -0.099 0.000 1.148 39 Y CB -0.386 38.022 38.460 -0.086 0.000 0.981 39 Y HN 0.255 nan 8.280 nan 0.000 0.507 40 I N 0.079 120.682 120.570 0.056 0.000 2.179 40 I HA -0.347 3.823 4.170 0.001 0.000 0.242 40 I C 2.680 178.747 176.117 -0.083 0.000 1.088 40 I CA 1.263 62.557 61.300 -0.009 0.000 1.357 40 I CB -0.812 37.213 38.000 0.041 0.000 1.051 40 I HN 0.340 nan 8.210 nan 0.000 0.409 41 A N 0.790 123.566 122.820 -0.074 0.000 1.883 41 A HA -0.285 4.035 4.320 0.001 0.000 0.217 41 A C 2.284 179.809 177.584 -0.099 0.000 1.186 41 A CA 2.187 54.181 52.037 -0.072 0.000 0.624 41 A CB -0.504 18.458 19.000 -0.064 0.000 0.822 41 A HN 0.264 nan 8.150 nan 0.000 0.444 42 K N -0.216 120.100 120.400 -0.140 0.000 2.057 42 K HA -0.097 4.223 4.320 0.001 0.000 0.207 42 K C 1.985 178.479 176.600 -0.177 0.000 1.049 42 K CA 1.392 57.589 56.287 -0.151 0.000 0.931 42 K CB -0.238 32.157 32.500 -0.176 0.000 0.714 42 K HN 0.278 nan 8.250 nan 0.000 0.440 43 R N 0.816 121.160 120.500 -0.260 0.000 2.148 43 R HA -0.012 4.328 4.340 0.001 0.000 0.227 43 R C 1.285 177.506 176.300 -0.132 0.000 1.103 43 R CA 0.840 56.799 56.100 -0.236 0.000 0.983 43 R CB -0.241 29.858 30.300 -0.335 0.000 0.874 43 R HN 0.305 nan 8.270 nan 0.000 0.451 44 E N 0.587 120.725 120.200 -0.103 0.000 2.479 44 E HA 0.052 4.402 4.350 0.001 0.000 0.193 44 E C -0.219 176.350 176.600 -0.052 0.000 1.049 44 E CA -0.190 56.174 56.400 -0.060 0.000 0.870 44 E CB -0.131 29.548 29.700 -0.036 0.000 0.944 44 E HN 0.180 nan 8.360 nan 0.000 0.492 45 N N 1.124 119.785 118.700 -0.065 0.000 2.740 45 N HA -0.174 4.567 4.740 0.001 0.000 0.248 45 N C -0.529 174.958 175.510 -0.038 0.000 1.062 45 N CA 0.482 53.500 53.050 -0.052 0.000 0.704 45 N CB -1.082 37.379 38.487 -0.044 0.000 0.968 45 N HN 0.177 nan 8.380 nan 0.000 0.547 46 I N 1.099 121.646 120.570 -0.039 0.000 2.436 46 I HA 0.025 4.195 4.170 0.001 0.000 0.289 46 I C 2.105 178.207 176.117 -0.025 0.000 1.083 46 I CA 0.206 61.490 61.300 -0.026 0.000 1.372 46 I CB 0.420 38.406 38.000 -0.023 0.000 1.408 46 I HN 0.069 nan 8.210 nan 0.000 0.516 47 T N 3.940 118.484 114.554 -0.018 0.000 2.564 47 T HA -0.138 4.213 4.350 0.001 0.000 0.259 47 T C 0.735 175.428 174.700 -0.011 0.000 1.087 47 T CA 0.969 63.060 62.100 -0.015 0.000 1.184 47 T CB -0.079 68.782 68.868 -0.012 0.000 0.864 47 T HN 0.546 nan 8.240 nan 0.000 0.403 48 D N 2.193 122.590 120.400 -0.006 0.000 2.347 48 D HA 0.139 4.779 4.640 0.001 0.000 0.235 48 D C 0.614 176.917 176.300 0.004 0.000 1.149 48 D CA -0.011 53.990 54.000 0.000 0.000 0.850 48 D CB 1.106 41.907 40.800 0.002 0.000 1.061 48 D HN 0.371 nan 8.370 nan 0.000 0.487 49 T N 1.337 115.895 114.554 0.007 0.000 3.163 49 T HA -0.010 4.341 4.350 0.001 0.000 0.252 49 T C 1.772 176.493 174.700 0.035 0.000 1.056 49 T CA -0.402 61.705 62.100 0.012 0.000 0.947 49 T CB 0.090 68.957 68.868 -0.002 0.000 1.016 49 T HN 0.225 nan 8.240 nan 0.000 0.554 50 L N 1.819 123.064 121.223 0.035 0.000 1.990 50 L HA -0.029 4.311 4.340 0.001 0.000 0.213 50 L C 2.438 179.343 176.870 0.058 0.000 1.072 50 L CA 1.695 56.563 54.840 0.048 0.000 0.755 50 L CB -0.903 41.175 42.059 0.032 0.000 0.889 50 L HN 0.222 nan 8.230 nan 0.000 0.432 51 V N -0.243 119.700 119.914 0.048 0.000 2.343 51 V HA -0.313 3.807 4.120 0.001 0.000 0.247 51 V C 2.520 178.657 176.094 0.072 0.000 1.051 51 V CA 2.174 64.508 62.300 0.057 0.000 1.036 51 V CB -0.512 31.340 31.823 0.048 0.000 0.654 51 V HN 0.441 nan 8.190 nan 0.000 0.451 52 I N -0.204 120.402 120.570 0.060 0.000 2.179 52 I HA -0.239 3.931 4.170 0.001 0.000 0.242 52 I C 2.590 178.767 176.117 0.099 0.000 1.088 52 I CA 1.696 63.031 61.300 0.058 0.000 1.357 52 I CB -0.400 37.613 38.000 0.021 0.000 1.051 52 I HN 0.394 nan 8.210 nan 0.000 0.409 53 E N 0.750 121.026 120.200 0.127 0.000 2.047 53 E HA -0.194 4.156 4.350 0.001 0.000 0.191 53 E C 2.354 179.106 176.600 0.254 0.000 0.987 53 E CA 1.174 57.732 56.400 0.263 0.000 0.799 53 E CB -0.159 29.714 29.700 0.289 0.000 0.752 53 E HN 0.454 nan 8.360 nan 0.000 0.449 54 L N 0.881 122.206 121.223 0.169 0.000 2.046 54 L HA -0.173 4.167 4.340 0.001 0.000 0.208 54 L C 2.578 179.541 176.870 0.155 0.000 1.077 54 L CA 0.919 55.849 54.840 0.150 0.000 0.747 54 L CB -0.337 41.785 42.059 0.106 0.000 0.896 54 L HN 0.049 nan 8.230 nan 0.000 0.432 55 S N -0.224 115.561 115.700 0.142 0.000 2.368 55 S HA -0.163 4.307 4.470 0.001 0.000 0.224 55 S C 2.216 176.932 174.600 0.194 0.000 1.029 55 S CA 1.464 59.751 58.200 0.144 0.000 0.988 55 S CB -0.254 63.017 63.200 0.120 0.000 0.838 55 S HN 0.615 nan 8.310 nan 0.000 0.462 56 S N 2.446 118.266 115.700 0.200 0.000 2.355 56 S HA 0.025 4.496 4.470 0.001 0.000 0.222 56 S C 1.841 176.668 174.600 0.378 0.000 1.031 56 S CA 0.847 59.186 58.200 0.231 0.000 0.993 56 S CB -0.822 62.486 63.200 0.181 0.000 0.859 56 S HN 0.408 nan 8.310 nan 0.000 0.453 57 L N 0.350 121.754 121.223 0.301 0.000 2.131 57 L HA 0.094 4.435 4.340 0.001 0.000 0.210 57 L C 1.858 178.834 176.870 0.176 0.000 1.092 57 L CA 1.024 56.001 54.840 0.228 0.000 0.759 57 L CB -0.426 41.717 42.059 0.140 0.000 0.903 57 L HN 0.319 nan 8.230 nan 0.000 0.435 58 L N -0.956 120.358 121.223 0.150 0.000 2.728 58 L HA 0.053 4.393 4.340 0.001 0.000 0.238 58 L C 2.187 179.046 176.870 -0.017 0.000 1.143 58 L CA -0.227 54.633 54.840 0.034 0.000 0.937 58 L CB -0.410 41.670 42.059 0.034 0.000 1.225 58 L HN 0.325 nan 8.230 nan 0.000 0.507 59 H N 0.587 119.686 119.070 0.048 0.000 2.518 59 H HA -0.164 4.392 4.556 0.001 0.000 0.294 59 H C 0.155 175.503 175.328 0.034 0.000 1.083 59 H CA 1.634 57.708 56.048 0.044 0.000 1.264 59 H CB -0.167 29.640 29.762 0.074 0.000 1.370 59 H HN 0.553 nan 8.280 nan 0.000 0.560 60 D N 0.294 120.419 120.400 -0.458 0.000 2.673 60 D HA -0.005 4.636 4.640 0.001 0.000 0.278 60 D C 0.962 177.101 176.300 -0.268 0.000 1.393 60 D CA 0.274 54.123 54.000 -0.251 0.000 0.805 60 D CB -0.477 40.219 40.800 -0.174 0.000 1.110 60 D HN 0.315 nan 8.370 nan 0.000 0.476 61 T N -2.314 111.933 114.554 -0.512 0.000 3.148 61 T HA 0.043 4.393 4.350 0.001 0.000 0.253 61 T C 1.368 175.568 174.700 -0.833 0.000 1.134 61 T CA 0.522 61.929 62.100 -1.154 0.000 1.051 61 T CB -0.251 68.109 68.868 -0.845 0.000 0.959 61 T HN 0.160 nan 8.240 nan 0.000 0.525 62 V N -2.564 117.072 119.914 -0.463 0.000 3.121 62 V HA 0.467 4.587 4.120 0.001 0.000 0.344 62 V C -0.684 175.338 176.094 -0.119 0.000 1.390 62 V CA -0.634 61.413 62.300 -0.421 0.000 1.177 62 V CB -0.226 31.120 31.823 -0.795 0.000 1.163 62 V HN 0.106 nan 8.190 nan 0.000 0.484 63 D N 1.401 121.819 120.400 0.030 0.000 2.443 63 D HA 0.283 4.923 4.640 0.001 0.000 0.281 63 D C -0.335 176.135 176.300 0.284 0.000 1.210 63 D CA 0.332 54.414 54.000 0.136 0.000 0.875 63 D CB 1.567 42.432 40.800 0.108 0.000 1.125 63 D HN 0.326 nan 8.370 nan 0.000 0.503 64 S N 1.003 116.867 115.700 0.273 0.000 2.439 64 S HA 0.125 4.595 4.470 0.001 0.000 0.282 64 S C 1.358 175.977 174.600 0.032 0.000 1.170 64 S CA -0.368 57.913 58.200 0.134 0.000 1.054 64 S CB 0.654 63.911 63.200 0.095 0.000 0.956 64 S HN 0.157 nan 8.310 nan 0.000 0.490 65 K N 4.000 124.396 120.400 -0.008 0.000 2.211 65 K HA 0.005 4.326 4.320 0.001 0.000 0.203 65 K C 1.397 177.978 176.600 -0.033 0.000 1.050 65 K CA 1.152 57.438 56.287 -0.003 0.000 0.945 65 K CB -0.098 32.401 32.500 -0.001 0.000 0.732 65 K HN 0.606 nan 8.250 nan 0.000 0.451 66 L N 0.309 121.485 121.223 -0.078 0.000 2.249 66 L HA -0.046 4.294 4.340 0.001 0.000 0.207 66 L C 2.008 178.839 176.870 -0.066 0.000 1.090 66 L CA 0.799 55.583 54.840 -0.093 0.000 0.802 66 L CB -0.307 41.656 42.059 -0.161 0.000 0.947 66 L HN 0.330 nan 8.230 nan 0.000 0.453 67 T N -2.567 111.960 114.554 -0.045 0.000 1.878 67 T HA 0.390 4.740 4.350 0.001 0.000 0.182 67 T C -0.615 174.098 174.700 0.021 0.000 0.686 67 T CA -0.130 61.963 62.100 -0.012 0.000 1.483 67 T CB 0.548 69.415 68.868 -0.002 0.000 3.294 67 T HN 0.219 nan 8.240 nan 0.000 0.405 68 D N -1.718 118.712 120.400 0.049 0.000 2.665 68 D HA 0.304 4.944 4.640 0.001 0.000 0.287 68 D C 0.585 176.945 176.300 0.100 0.000 1.266 68 D CA -0.823 53.217 54.000 0.067 0.000 0.830 68 D CB 1.105 41.939 40.800 0.057 0.000 1.356 68 D HN 0.468 nan 8.370 nan 0.000 0.437 69 E N -0.382 119.886 120.200 0.113 0.000 2.153 69 E HA -0.152 4.198 4.350 0.001 0.000 0.194 69 E C 1.474 178.211 176.600 0.227 0.000 0.988 69 E CA 0.898 57.397 56.400 0.164 0.000 0.811 69 E CB 0.065 29.878 29.700 0.188 0.000 0.746 69 E HN 0.468 nan 8.360 nan 0.000 0.466 70 I N 1.012 121.678 120.570 0.159 0.000 2.163 70 I HA -0.272 3.898 4.170 0.001 0.000 0.240 70 I C 2.451 178.656 176.117 0.147 0.000 1.081 70 I CA 1.151 62.536 61.300 0.143 0.000 1.353 70 I CB -1.151 36.899 38.000 0.084 0.000 1.054 70 I HN 0.263 nan 8.210 nan 0.000 0.407 71 L N 0.551 121.845 121.223 0.118 0.000 2.093 71 L HA -0.117 4.223 4.340 0.001 0.000 0.208 71 L C 2.847 179.802 176.870 0.140 0.000 1.085 71 L CA 1.060 55.967 54.840 0.111 0.000 0.755 71 L CB -0.730 41.378 42.059 0.081 0.000 0.904 71 L HN 0.173 nan 8.230 nan 0.000 0.435 72 A N -0.264 122.645 122.820 0.147 0.000 1.858 72 A HA -0.262 4.058 4.320 0.001 0.000 0.216 72 A C 2.104 179.733 177.584 0.074 0.000 1.190 72 A CA 1.557 53.675 52.037 0.136 0.000 0.617 72 A CB -1.028 18.031 19.000 0.098 0.000 0.827 72 A HN 0.334 nan 8.150 nan 0.000 0.443 73 Y N -0.231 120.104 120.300 0.058 0.000 2.165 73 Y HA -0.272 4.279 4.550 0.001 0.000 0.286 73 Y C 2.383 178.308 175.900 0.043 0.000 1.155 73 Y CA 1.909 60.029 58.100 0.033 0.000 1.164 73 Y CB -0.307 38.165 38.460 0.020 0.000 0.978 73 Y HN 0.548 nan 8.280 nan 0.000 0.513 74 D N -0.855 119.678 120.400 0.221 0.000 2.104 74 D HA -0.211 4.429 4.640 0.001 0.000 0.194 74 D C 2.038 178.422 176.300 0.139 0.000 0.994 74 D CA 1.555 55.645 54.000 0.149 0.000 0.830 74 D CB 0.025 40.895 40.800 0.117 0.000 0.959 74 D HN 0.175 nan 8.370 nan 0.000 0.452 75 Q N -0.251 119.645 119.800 0.161 0.000 2.050 75 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 75 Q C 2.360 178.472 176.000 0.188 0.000 0.980 75 Q CA 0.687 56.615 55.803 0.209 0.000 0.840 75 Q CB -0.776 28.126 28.738 0.273 0.000 0.898 75 Q HN 0.377 nan 8.270 nan 0.000 0.424 76 L N 1.501 122.792 121.223 0.114 0.000 1.990 76 L HA -0.218 4.122 4.340 0.001 0.000 0.213 76 L C 2.055 178.918 176.870 -0.012 0.000 1.072 76 L CA 1.981 56.789 54.840 -0.054 0.000 0.755 76 L CB -0.424 41.569 42.059 -0.110 0.000 0.889 76 L HN 0.070 nan 8.230 nan 0.000 0.432 77 K N -1.178 119.259 120.400 0.061 0.000 2.097 77 K HA -0.203 4.118 4.320 0.001 0.000 0.206 77 K C 2.215 178.824 176.600 0.016 0.000 1.049 77 K CA 1.289 57.605 56.287 0.048 0.000 0.933 77 K CB -0.276 32.274 32.500 0.082 0.000 0.717 77 K HN 0.368 nan 8.250 nan 0.000 0.442 78 Q N 0.366 120.197 119.800 0.052 0.000 2.050 78 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 78 Q C 1.966 177.989 176.000 0.039 0.000 0.980 78 Q CA 1.459 57.294 55.803 0.055 0.000 0.840 78 Q CB -0.259 28.539 28.738 0.100 0.000 0.898 78 Q HN 0.302 nan 8.270 nan 0.000 0.424 79 F N 0.908 120.786 119.950 -0.119 0.000 2.102 79 F HA -0.165 4.363 4.527 0.001 0.000 0.298 79 F C 1.962 177.655 175.800 -0.179 0.000 1.105 79 F CA 1.169 59.046 58.000 -0.204 0.000 1.239 79 F CB -0.439 38.190 39.000 -0.619 0.000 0.991 79 F HN 0.024 nan 8.300 nan 0.000 0.474 80 L N -0.467 120.504 121.223 -0.420 0.000 2.131 80 L HA -0.215 4.125 4.340 0.001 0.000 0.210 80 L C 2.446 179.128 176.870 -0.314 0.000 1.092 80 L CA 1.349 55.923 54.840 -0.443 0.000 0.759 80 L CB -0.988 40.954 42.059 -0.195 0.000 0.903 80 L HN 0.090 nan 8.230 nan 0.000 0.435 81 S N -0.724 114.859 115.700 -0.195 0.000 2.442 81 S HA -0.147 4.323 4.470 0.001 0.000 0.236 81 S C 2.000 176.515 174.600 -0.142 0.000 1.007 81 S CA 1.686 59.811 58.200 -0.126 0.000 0.965 81 S CB -0.348 62.813 63.200 -0.064 0.000 0.773 81 S HN 0.656 nan 8.310 nan 0.000 0.504 82 T N -0.206 114.227 114.554 -0.202 0.000 3.088 82 T HA 0.220 4.570 4.350 0.001 0.000 0.259 82 T C 1.311 175.892 174.700 -0.199 0.000 1.122 82 T CA 0.305 62.308 62.100 -0.162 0.000 1.095 82 T CB -0.345 68.451 68.868 -0.120 0.000 0.930 82 T HN 0.304 nan 8.240 nan 0.000 0.508 83 L N 0.852 121.900 121.223 -0.292 0.000 2.591 83 L HA 0.215 4.555 4.340 0.001 0.000 0.228 83 L C 0.820 177.608 176.870 -0.138 0.000 1.133 83 L CA 0.220 54.916 54.840 -0.239 0.000 0.880 83 L CB -0.581 41.279 42.059 -0.331 0.000 1.033 83 L HN 0.274 nan 8.230 nan 0.000 0.450 84 D N 1.357 121.687 120.400 -0.117 0.000 2.697 84 D HA -0.206 4.435 4.640 0.001 0.000 0.238 84 D C -0.251 176.009 176.300 -0.066 0.000 1.152 84 D CA 0.576 54.531 54.000 -0.075 0.000 0.666 84 D CB -0.952 39.815 40.800 -0.054 0.000 1.037 84 D HN 0.164 nan 8.370 nan 0.000 0.423 85 L N 0.463 121.640 121.223 -0.076 0.000 2.399 85 L HA 0.353 4.693 4.340 0.001 0.000 0.266 85 L C 1.508 178.354 176.870 -0.040 0.000 1.114 85 L CA -0.507 54.299 54.840 -0.057 0.000 0.804 85 L CB 1.244 43.264 42.059 -0.065 0.000 1.146 85 L HN 0.268 nan 8.230 nan 0.000 0.451 86 S N 0.700 116.383 115.700 -0.028 0.000 2.596 86 S HA 0.093 4.563 4.470 0.001 0.000 0.260 86 S C 1.087 175.676 174.600 -0.019 0.000 1.336 86 S CA -0.409 57.778 58.200 -0.021 0.000 0.993 86 S CB 1.233 64.423 63.200 -0.017 0.000 0.923 86 S HN 0.608 nan 8.310 nan 0.000 0.567 87 S N 1.355 117.045 115.700 -0.016 0.000 2.348 87 S HA -0.173 4.297 4.470 0.001 0.000 0.221 87 S C 2.000 176.593 174.600 -0.011 0.000 1.033 87 S CA 1.611 59.803 58.200 -0.013 0.000 1.010 87 S CB -0.781 62.411 63.200 -0.013 0.000 0.891 87 S HN 0.954 nan 8.310 nan 0.000 0.442 88 E N 1.414 121.606 120.200 -0.013 0.000 2.058 88 E HA -0.143 4.207 4.350 0.001 0.000 0.194 88 E C 1.937 178.533 176.600 -0.006 0.000 0.997 88 E CA 1.371 57.762 56.400 -0.015 0.000 0.801 88 E CB -0.614 29.075 29.700 -0.019 0.000 0.746 88 E HN 0.468 nan 8.360 nan 0.000 0.450 89 I N 1.258 121.826 120.570 -0.004 0.000 2.127 89 I HA -0.289 3.881 4.170 0.001 0.000 0.241 89 I C 2.814 178.938 176.117 0.013 0.000 1.075 89 I CA 1.463 62.765 61.300 0.004 0.000 1.334 89 I CB -0.445 37.554 38.000 -0.002 0.000 1.040 89 I HN 0.253 nan 8.210 nan 0.000 0.405 90 S N 0.221 115.922 115.700 0.002 0.000 2.359 90 S HA -0.275 4.196 4.470 0.001 0.000 0.224 90 S C 2.016 176.636 174.600 0.035 0.000 1.035 90 S CA 1.715 59.918 58.200 0.006 0.000 1.018 90 S CB -0.207 62.987 63.200 -0.010 0.000 0.876 90 S HN 0.433 nan 8.310 nan 0.000 0.448 91 Q N 0.116 119.934 119.800 0.030 0.000 2.084 91 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 91 Q C 2.539 178.592 176.000 0.088 0.000 0.978 91 Q CA 1.672 57.505 55.803 0.050 0.000 0.844 91 Q CB -0.212 28.534 28.738 0.013 0.000 0.898 91 Q HN 0.667 nan 8.270 nan 0.000 0.426 92 Q N -0.262 119.575 119.800 0.061 0.000 2.084 92 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 92 Q C 2.216 178.310 176.000 0.157 0.000 0.978 92 Q CA 1.436 57.295 55.803 0.093 0.000 0.844 92 Q CB 0.063 28.830 28.738 0.049 0.000 0.898 92 Q HN 0.224 nan 8.270 nan 0.000 0.426 93 V N 0.972 120.954 119.914 0.112 0.000 2.307 93 V HA -0.250 3.870 4.120 0.001 0.000 0.245 93 V C 2.187 178.360 176.094 0.132 0.000 1.045 93 V CA 1.480 63.846 62.300 0.110 0.000 1.024 93 V CB -0.509 31.357 31.823 0.071 0.000 0.651 93 V HN 0.348 nan 8.190 nan 0.000 0.449 94 L N -1.281 120.024 121.223 0.137 0.000 2.083 94 L HA -0.217 4.123 4.340 0.001 0.000 0.209 94 L C 2.504 179.492 176.870 0.195 0.000 1.083 94 L CA 1.948 56.882 54.840 0.157 0.000 0.752 94 L CB -0.648 41.501 42.059 0.151 0.000 0.899 94 L HN 0.409 nan 8.230 nan 0.000 0.433 95 Y N 0.536 120.897 120.300 0.102 0.000 2.181 95 Y HA -0.273 4.278 4.550 0.001 0.000 0.288 95 Y C 2.453 178.478 175.900 0.208 0.000 1.146 95 Y CA 1.452 59.645 58.100 0.155 0.000 1.164 95 Y CB 0.045 38.591 38.460 0.143 0.000 0.982 95 Y HN -0.019 nan 8.280 nan 0.000 0.515 96 I N 0.132 120.827 120.570 0.209 0.000 2.179 96 I HA -0.293 3.878 4.170 0.001 0.000 0.242 96 I C 2.317 178.475 176.117 0.068 0.000 1.088 96 I CA 1.082 62.452 61.300 0.117 0.000 1.357 96 I CB -1.354 36.731 38.000 0.142 0.000 1.051 96 I HN 0.268 nan 8.210 nan 0.000 0.409 97 I N 0.959 121.575 120.570 0.077 0.000 2.163 97 I HA -0.312 3.858 4.170 0.001 0.000 0.243 97 I C 2.518 178.639 176.117 0.006 0.000 1.085 97 I CA 1.411 62.739 61.300 0.047 0.000 1.347 97 I CB -1.388 36.622 38.000 0.017 0.000 1.044 97 I HN 0.337 nan 8.210 nan 0.000 0.408 98 K N -0.042 120.343 120.400 -0.026 0.000 2.009 98 K HA -0.171 4.149 4.320 0.001 0.000 0.210 98 K C 1.134 177.570 176.600 -0.273 0.000 1.049 98 K CA 1.181 57.387 56.287 -0.134 0.000 0.929 98 K CB -0.008 32.331 32.500 -0.268 0.000 0.714 98 K HN 0.345 nan 8.250 nan 0.000 0.440 110 V N 1.633 121.539 119.914 -0.013 0.000 2.637 110 V HA 0.347 4.467 4.120 0.001 0.000 0.296 110 V C 0.272 176.269 176.094 -0.162 0.000 1.046 110 V CA -0.709 61.464 62.300 -0.212 0.000 1.066 110 V CB 1.064 32.739 31.823 -0.248 0.000 0.968 110 V HN 0.141 nan 8.190 nan 0.000 0.483 111 K N 4.456 124.771 120.400 -0.141 0.000 2.355 111 K HA 0.585 4.905 4.320 0.001 0.000 0.270 111 K C -0.279 176.272 176.600 -0.082 0.000 1.003 111 K CA 0.167 56.389 56.287 -0.108 0.000 0.957 111 K CB 0.564 33.014 32.500 -0.084 0.000 0.939 111 K HN 0.763 nan 8.250 nan 0.000 0.482 112 L N 0.370 121.542 121.223 -0.084 0.000 2.256 112 L HA 0.486 4.826 4.340 0.001 0.000 0.261 112 L C 0.411 177.261 176.870 -0.034 0.000 1.022 112 L CA -1.186 53.655 54.840 0.001 0.000 0.828 112 L CB 1.774 43.833 42.059 -0.000 0.000 1.374 112 L HN 0.751 nan 8.230 nan 0.000 0.436 113 S N -0.302 115.407 115.700 0.016 0.000 2.617 113 S HA 0.072 4.542 4.470 0.001 0.000 0.255 113 S C 0.950 175.532 174.600 -0.030 0.000 1.318 113 S CA -0.319 57.875 58.200 -0.010 0.000 0.978 113 S CB 0.620 63.823 63.200 0.006 0.000 0.961 113 S HN 0.552 nan 8.310 nan 0.000 0.582 114 I N 0.955 121.520 120.570 -0.008 0.000 2.264 114 I HA -0.146 4.024 4.170 0.001 0.000 0.248 114 I C 1.536 177.659 176.117 0.009 0.000 1.111 114 I CA 1.722 63.028 61.300 0.012 0.000 1.382 114 I CB -0.896 37.127 38.000 0.039 0.000 1.060 114 I HN 0.673 nan 8.210 nan 0.000 0.418 115 D N 0.422 120.831 120.400 0.014 0.000 2.097 115 D HA -0.125 4.516 4.640 0.001 0.000 0.195 115 D C 2.246 178.561 176.300 0.025 0.000 0.989 115 D CA 1.611 55.624 54.000 0.023 0.000 0.827 115 D CB -0.833 39.987 40.800 0.032 0.000 0.966 115 D HN 0.487 nan 8.370 nan 0.000 0.456 116 G N 0.681 109.500 108.800 0.032 0.000 2.408 116 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 116 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 116 G C 1.482 176.375 174.900 -0.012 0.000 1.150 116 G CA 0.443 45.564 45.100 0.034 0.000 0.776 116 G HN 0.151 nan 8.290 nan 0.000 0.542 117 E N 0.480 120.644 120.200 -0.062 0.000 2.110 117 E HA -0.048 4.302 4.350 0.001 0.000 0.193 117 E C 2.551 179.142 176.600 -0.015 0.000 0.988 117 E CA 0.406 56.743 56.400 -0.105 0.000 0.804 117 E CB -0.165 29.347 29.700 -0.313 0.000 0.745 117 E HN 0.517 nan 8.360 nan 0.000 0.458 118 I N 0.567 121.141 120.570 0.006 0.000 2.202 118 I HA -0.233 3.938 4.170 0.001 0.000 0.242 118 I C 2.381 178.494 176.117 -0.007 0.000 1.091 118 I CA 0.718 62.027 61.300 0.016 0.000 1.368 118 I CB -0.210 37.798 38.000 0.012 0.000 1.058 118 I HN -0.068 nan 8.210 nan 0.000 0.410 119 V N 0.703 120.610 119.914 -0.012 0.000 2.343 119 V HA -0.292 3.829 4.120 0.001 0.000 0.247 119 V C 2.588 178.645 176.094 -0.062 0.000 1.051 119 V CA 1.920 64.198 62.300 -0.036 0.000 1.036 119 V CB -0.821 30.997 31.823 -0.007 0.000 0.654 119 V HN 0.406 nan 8.190 nan 0.000 0.451 120 R N -0.097 120.384 120.500 -0.032 0.000 2.096 120 R HA -0.186 4.154 4.340 0.001 0.000 0.235 120 R C 2.038 178.328 176.300 -0.018 0.000 1.127 120 R CA 1.909 57.994 56.100 -0.024 0.000 0.968 120 R CB -0.282 30.012 30.300 -0.010 0.000 0.861 120 R HN 0.503 nan 8.270 nan 0.000 0.440 121 D N 0.108 120.505 120.400 -0.003 0.000 2.097 121 D HA -0.108 4.533 4.640 0.001 0.000 0.197 121 D C 1.712 178.005 176.300 -0.012 0.000 0.984 121 D CA 1.562 55.568 54.000 0.011 0.000 0.826 121 D CB -0.268 40.554 40.800 0.036 0.000 0.973 121 D HN 0.354 nan 8.370 nan 0.000 0.460 122 A N 0.628 123.428 122.820 -0.034 0.000 1.933 122 A HA -0.219 4.102 4.320 0.001 0.000 0.218 122 A C 1.968 179.505 177.584 -0.078 0.000 1.175 122 A CA 2.073 54.076 52.037 -0.057 0.000 0.628 122 A CB -0.643 18.311 19.000 -0.077 0.000 0.814 122 A HN 0.185 nan 8.150 nan 0.000 0.444 123 D N -0.926 119.411 120.400 -0.104 0.000 2.097 123 D HA -0.162 4.479 4.640 0.001 0.000 0.197 123 D C 2.153 178.458 176.300 0.008 0.000 0.984 123 D CA 1.370 55.319 54.000 -0.085 0.000 0.826 123 D CB -0.160 40.566 40.800 -0.123 0.000 0.973 123 D HN 0.398 nan 8.370 nan 0.000 0.460 124 R N -0.360 120.137 120.500 -0.004 0.000 2.096 124 R HA -0.057 4.284 4.340 0.001 0.000 0.235 124 R C 2.429 178.725 176.300 -0.008 0.000 1.127 124 R CA 0.781 56.882 56.100 0.001 0.000 0.968 124 R CB -0.264 30.038 30.300 0.004 0.000 0.861 124 R HN 0.274 nan 8.270 nan 0.000 0.440 125 L N 0.218 121.434 121.223 -0.013 0.000 2.079 125 L HA -0.204 4.136 4.340 0.001 0.000 0.210 125 L C 1.797 178.650 176.870 -0.028 0.000 1.081 125 L CA 1.459 56.285 54.840 -0.022 0.000 0.752 125 L CB -0.339 41.702 42.059 -0.030 0.000 0.896 125 L HN 0.217 nan 8.230 nan 0.000 0.433 126 D N -0.489 119.909 120.400 -0.004 0.000 2.371 126 D HA -0.087 4.553 4.640 0.001 0.000 0.221 126 D C 1.849 178.150 176.300 0.001 0.000 0.986 126 D CA 0.804 54.818 54.000 0.023 0.000 0.899 126 D CB 0.279 41.147 40.800 0.113 0.000 0.902 126 D HN 0.282 nan 8.370 nan 0.000 0.530 127 A N -0.160 122.643 122.820 -0.030 0.000 2.178 127 A HA 0.219 4.540 4.320 0.001 0.000 0.211 127 A C 1.119 178.612 177.584 -0.150 0.000 1.157 127 A CA 0.032 52.016 52.037 -0.087 0.000 0.780 127 A CB -0.386 18.565 19.000 -0.081 0.000 0.828 127 A HN 0.428 nan 8.150 nan 0.000 0.476 128 I N -5.668 114.825 120.570 -0.128 0.000 3.540 128 I HA 0.836 5.006 4.170 0.001 0.000 0.288 128 I C 0.838 176.873 176.117 -0.136 0.000 1.169 128 I CA -0.685 60.513 61.300 -0.170 0.000 1.038 128 I CB 0.737 38.672 38.000 -0.109 0.000 1.338 128 I HN 0.454 nan 8.210 nan 0.000 0.507 129 G N 0.445 109.183 108.800 -0.104 0.000 2.645 129 G HA2 -0.159 3.801 3.960 0.001 0.000 0.239 129 G HA3 -0.159 3.801 3.960 0.001 0.000 0.239 129 G C 0.588 175.451 174.900 -0.061 0.000 1.331 129 G CA 0.625 45.693 45.100 -0.052 0.000 0.890 129 G HN 1.504 nan 8.290 nan 0.000 0.572 130 A N -1.132 121.578 122.820 -0.183 0.000 1.972 130 A HA 0.122 4.443 4.320 0.001 0.000 0.219 130 A C 2.531 180.064 177.584 -0.085 0.000 1.169 130 A CA 2.472 54.436 52.037 -0.121 0.000 0.635 130 A CB -0.328 18.484 19.000 -0.314 0.000 0.810 130 A HN 0.835 nan 8.150 nan 0.000 0.446 131 I N -0.114 120.393 120.570 -0.105 0.000 2.252 131 I HA -0.169 4.002 4.170 0.001 0.000 0.245 131 I C 2.642 178.700 176.117 -0.097 0.000 1.102 131 I CA 1.556 62.811 61.300 -0.074 0.000 1.385 131 I CB -1.877 36.089 38.000 -0.057 0.000 1.064 131 I HN 0.357 nan 8.210 nan 0.000 0.414 132 G N 1.257 109.968 108.800 -0.147 0.000 2.408 132 G HA2 -0.153 3.807 3.960 0.001 0.000 0.217 132 G HA3 -0.153 3.807 3.960 0.001 0.000 0.217 132 G C 1.621 176.353 174.900 -0.279 0.000 1.150 132 G CA 0.173 45.141 45.100 -0.219 0.000 0.776 132 G HN 0.166 nan 8.290 nan 0.000 0.542 133 I N 1.948 122.355 120.570 -0.272 0.000 2.179 133 I HA -0.100 4.071 4.170 0.001 0.000 0.242 133 I C 3.212 179.340 176.117 0.017 0.000 1.088 133 I CA 1.051 62.206 61.300 -0.241 0.000 1.357 133 I CB -1.385 36.463 38.000 -0.254 0.000 1.051 133 I HN 0.250 nan 8.210 nan 0.000 0.409 134 A N 1.611 124.447 122.820 0.027 0.000 1.858 134 A HA -0.250 4.071 4.320 0.001 0.000 0.216 134 A C 2.501 180.133 177.584 0.080 0.000 1.190 134 A CA 2.193 54.290 52.037 0.101 0.000 0.617 134 A CB -0.754 18.275 19.000 0.048 0.000 0.827 134 A HN 0.492 nan 8.150 nan 0.000 0.443 135 R N -0.787 119.705 120.500 -0.014 0.000 2.096 135 R HA -0.093 4.247 4.340 0.001 0.000 0.235 135 R C 1.862 178.191 176.300 0.047 0.000 1.127 135 R CA 2.228 58.326 56.100 -0.004 0.000 0.968 135 R CB -1.241 29.011 30.300 -0.080 0.000 0.861 135 R HN 0.343 nan 8.270 nan 0.000 0.440 136 T N 0.591 115.092 114.554 -0.089 0.000 2.708 136 T HA -0.095 4.256 4.350 0.001 0.000 0.266 136 T C 1.308 175.964 174.700 -0.073 0.000 1.037 136 T CA 1.684 63.688 62.100 -0.160 0.000 1.146 136 T CB -0.299 68.451 68.868 -0.196 0.000 0.865 136 T HN 0.154 nan 8.240 nan 0.000 0.435 137 F N 1.685 121.693 119.950 0.097 0.000 2.186 137 F HA -0.036 4.491 4.527 0.001 0.000 0.299 137 F C 2.715 178.573 175.800 0.098 0.000 1.090 137 F CA 0.808 58.872 58.000 0.106 0.000 1.307 137 F CB -0.616 38.446 39.000 0.103 0.000 1.019 137 F HN 0.188 nan 8.300 nan 0.000 0.489 138 Q N -0.964 118.978 119.800 0.237 0.000 2.084 138 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 138 Q C 2.266 178.287 176.000 0.036 0.000 0.978 138 Q CA 1.635 57.508 55.803 0.117 0.000 0.844 138 Q CB -0.482 28.278 28.738 0.037 0.000 0.898 138 Q HN 0.332 nan 8.270 nan 0.000 0.426 139 F N 1.055 120.920 119.950 -0.141 0.000 2.126 139 F HA -0.249 4.279 4.527 0.000 0.000 0.299 139 F C 2.846 178.547 175.800 -0.165 0.000 1.096 139 F CA 1.634 59.461 58.000 -0.288 0.000 1.255 139 F CB -0.591 38.274 39.000 -0.225 0.000 0.997 139 F HN 0.105 nan 8.300 nan 0.000 0.479 140 S N -0.523 115.311 115.700 0.223 0.000 2.382 140 S HA -0.125 4.345 4.470 0.001 0.000 0.228 140 S C 2.422 177.143 174.600 0.200 0.000 1.027 140 S CA 1.134 59.493 58.200 0.265 0.000 0.991 140 S CB -1.462 61.878 63.200 0.233 0.000 0.823 140 S HN 0.359 nan 8.310 nan 0.000 0.469 141 G N 1.460 110.349 108.800 0.148 0.000 2.402 141 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 141 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 141 G C 1.502 176.419 174.900 0.029 0.000 1.162 141 G CA 0.930 46.092 45.100 0.104 0.000 0.777 141 G HN 0.687 nan 8.290 nan 0.000 0.539 142 H N -0.061 118.895 119.070 -0.190 0.000 2.389 142 H HA -0.011 4.545 4.556 0.001 0.000 0.299 142 H C 1.750 176.950 175.328 -0.213 0.000 1.081 142 H CA 1.035 56.894 56.048 -0.316 0.000 1.345 142 H CB -0.134 29.244 29.762 -0.640 0.000 1.393 142 H HN 0.335 nan 8.280 nan 0.000 0.520 143 F N 0.293 120.302 119.950 0.098 0.000 2.780 143 F HA 0.212 4.739 4.527 0.000 0.000 0.299 143 F C 2.028 177.839 175.800 0.018 0.000 1.146 143 F CA 0.815 58.851 58.000 0.059 0.000 1.428 143 F CB -0.307 38.773 39.000 0.132 0.000 1.115 143 F HN 0.358 nan 8.300 nan 0.000 0.583 144 G N 0.918 109.818 108.800 0.166 0.000 2.198 144 G HA2 -0.285 3.675 3.960 0.001 0.000 0.257 144 G HA3 -0.285 3.675 3.960 0.001 0.000 0.257 144 G C 0.003 174.992 174.900 0.148 0.000 1.042 144 G CA -0.019 45.152 45.100 0.119 0.000 0.791 144 G HN 0.411 nan 8.290 nan 0.000 0.502 145 E N 0.690 121.008 120.200 0.197 0.000 2.250 145 E HA 0.546 4.897 4.350 0.001 0.000 0.269 145 E C -1.720 174.998 176.600 0.195 0.000 1.018 145 E CA -1.784 54.725 56.400 0.182 0.000 0.873 145 E CB 1.576 31.396 29.700 0.200 0.000 1.134 145 E HN 0.274 nan 8.360 nan 0.000 0.403 149 T N 0.225 114.249 114.554 -0.884 0.000 2.924 149 T HA 0.392 4.742 4.350 0.001 0.000 0.291 149 T C -0.756 173.373 174.700 -0.952 0.000 1.045 149 T CA -0.695 61.014 62.100 -0.651 0.000 1.015 149 T CB 2.173 70.786 68.868 -0.426 0.000 1.103 149 T HN 0.355 nan 8.240 nan 0.000 0.496 150 E N 0.616 120.589 120.200 -0.378 0.000 2.299 150 E HA 0.483 4.833 4.350 0.001 0.000 0.272 150 E C -0.410 176.027 176.600 -0.272 0.000 1.043 150 E CA 0.297 56.559 56.400 -0.231 0.000 0.895 150 E CB 0.412 30.087 29.700 -0.041 0.000 1.011 150 E HN 0.821 nan 8.360 nan 0.000 0.432 151 T N 3.034 117.450 114.554 -0.230 0.000 2.853 151 T HA 0.394 4.745 4.350 0.001 0.000 0.311 151 T C -0.223 174.460 174.700 -0.030 0.000 1.307 151 T CA -0.704 61.308 62.100 -0.147 0.000 1.019 151 T CB 0.869 69.611 68.868 -0.211 0.000 1.264 151 T HN 0.339 nan 8.240 nan 0.000 0.497 152 K N 1.362 121.753 120.400 -0.015 0.000 2.354 152 K HA 0.433 4.753 4.320 0.001 0.000 0.194 152 K C 0.120 176.731 176.600 0.018 0.000 1.038 152 K CA -0.063 56.233 56.287 0.015 0.000 1.052 152 K CB -0.053 32.452 32.500 0.008 0.000 0.861 152 K HN 0.340 nan 8.250 nan 0.000 0.535 153 L N 1.089 122.314 121.223 0.002 0.000 2.525 153 L HA 0.025 4.365 4.340 0.001 0.000 0.278 153 L C 0.821 177.690 176.870 -0.002 0.000 1.218 153 L CA 0.503 55.338 54.840 -0.009 0.000 0.878 153 L CB 0.418 42.456 42.059 -0.036 0.000 1.127 153 L HN -0.002 nan 8.230 nan 0.000 0.492 154 S N 1.678 117.374 115.700 -0.008 0.000 2.655 154 S HA 0.129 4.600 4.470 0.001 0.000 0.265 154 S C 1.273 175.848 174.600 -0.042 0.000 1.240 154 S CA -0.169 58.033 58.200 0.003 0.000 0.986 154 S CB 0.669 63.881 63.200 0.020 0.000 0.985 154 S HN 0.763 nan 8.310 nan 0.000 0.562 155 N N 1.318 120.019 118.700 0.001 0.000 2.018 155 N HA -0.202 4.538 4.740 0.001 0.000 0.196 155 N C 1.773 177.333 175.510 0.084 0.000 1.043 155 N CA 2.476 55.540 53.050 0.023 0.000 0.856 155 N CB -0.415 38.160 38.487 0.148 0.000 1.042 155 N HN 0.781 nan 8.380 nan 0.000 0.423 156 E N 0.026 120.307 120.200 0.135 0.000 2.097 156 E HA -0.308 4.042 4.350 0.001 0.000 0.196 156 E C 1.838 178.505 176.600 0.112 0.000 1.000 156 E CA 1.455 57.955 56.400 0.166 0.000 0.804 156 E CB -0.234 29.518 29.700 0.086 0.000 0.740 156 E HN 0.579 nan 8.360 nan 0.000 0.454 157 E N 0.216 120.431 120.200 0.025 0.000 2.077 157 E HA -0.168 4.182 4.350 0.001 0.000 0.193 157 E C 2.251 178.816 176.600 -0.057 0.000 0.989 157 E CA 1.099 57.495 56.400 -0.007 0.000 0.800 157 E CB -0.099 29.587 29.700 -0.022 0.000 0.746 157 E HN 0.345 nan 8.360 nan 0.000 0.452 158 L N 0.299 121.396 121.223 -0.211 0.000 2.265 158 L HA -0.160 4.181 4.340 0.001 0.000 0.215 158 L C 1.914 178.655 176.870 -0.216 0.000 1.117 158 L CA 0.691 55.281 54.840 -0.416 0.000 0.782 158 L CB -0.437 40.907 42.059 -1.193 0.000 0.914 158 L HN 0.281 nan 8.230 nan 0.000 0.441 159 H N -0.489 118.611 119.070 0.051 0.000 2.543 159 H HA 0.137 4.693 4.556 0.000 0.000 0.269 159 H C 0.539 175.923 175.328 0.093 0.000 1.005 159 H CA 0.295 56.443 56.048 0.166 0.000 1.146 159 H CB -0.072 29.778 29.762 0.147 0.000 1.353 159 H HN 0.268 nan 8.280 nan 0.000 0.595 160 T N -0.784 113.849 114.554 0.131 0.000 2.919 160 T HA 0.094 4.445 4.350 0.001 0.000 0.282 160 T C 1.492 176.230 174.700 0.065 0.000 1.020 160 T CA -0.273 61.881 62.100 0.088 0.000 0.994 160 T CB 1.595 70.497 68.868 0.057 0.000 1.180 160 T HN 0.193 nan 8.240 nan 0.000 0.566 161 S N 0.102 115.832 115.700 0.050 0.000 2.595 161 S HA 0.001 4.471 4.470 0.001 0.000 0.235 161 S C 1.672 176.288 174.600 0.028 0.000 0.974 161 S CA 0.493 58.717 58.200 0.040 0.000 0.942 161 S CB -0.825 62.394 63.200 0.033 0.000 0.766 161 S HN 0.564 nan 8.310 nan 0.000 0.536 162 L N 0.729 121.965 121.223 0.021 0.000 2.465 162 L HA 0.102 4.443 4.340 0.001 0.000 0.224 162 L C 2.498 179.369 176.870 0.002 0.000 1.145 162 L CA 0.400 55.244 54.840 0.008 0.000 0.834 162 L CB -0.552 41.508 42.059 0.001 0.000 0.944 162 L HN 0.340 nan 8.230 nan 0.000 0.451 163 V N 0.533 120.452 119.914 0.008 0.000 2.867 163 V HA -0.234 3.887 4.120 0.001 0.000 0.260 163 V C 1.982 178.092 176.094 0.026 0.000 1.099 163 V CA 1.685 63.992 62.300 0.012 0.000 1.122 163 V CB -0.287 31.559 31.823 0.037 0.000 0.708 163 V HN 0.527 nan 8.190 nan 0.000 0.490 164 E N -0.299 119.916 120.200 0.023 0.000 2.515 164 E HA -0.149 4.202 4.350 0.001 0.000 0.201 164 E C 1.749 178.355 176.600 0.010 0.000 1.071 164 E CA 0.871 57.284 56.400 0.021 0.000 0.880 164 E CB 0.022 29.733 29.700 0.019 0.000 0.828 164 E HN 0.754 nan 8.360 nan 0.000 0.540 165 E N 0.266 120.468 120.200 0.002 0.000 2.400 165 E HA 0.057 4.407 4.350 0.001 0.000 0.195 165 E C 0.399 176.988 176.600 -0.018 0.000 1.012 165 E CA -0.008 56.387 56.400 -0.008 0.000 0.875 165 E CB 0.355 30.048 29.700 -0.012 0.000 0.859 165 E HN 0.200 nan 8.360 nan 0.000 0.498 166 L N 2.014 123.227 121.223 -0.017 0.000 2.436 166 L HA 0.120 4.460 4.340 0.001 0.000 0.265 166 L C 0.356 177.213 176.870 -0.022 0.000 1.168 166 L CA -0.566 54.251 54.840 -0.038 0.000 0.815 166 L CB 0.442 42.479 42.059 -0.036 0.000 1.109 166 L HN -0.079 nan 8.230 nan 0.000 0.462 167 D N 0.997 121.373 120.400 -0.041 0.000 2.362 167 D HA 0.068 4.709 4.640 0.001 0.000 0.242 167 D C -0.014 176.292 176.300 0.011 0.000 1.132 167 D CA -0.187 53.803 54.000 -0.017 0.000 0.907 167 D CB 0.419 41.204 40.800 -0.025 0.000 1.195 167 D HN 0.324 nan 8.370 nan 0.000 0.429 168 N N 0.645 119.361 118.700 0.026 0.000 2.356 168 N HA 0.066 4.806 4.740 0.001 0.000 0.252 168 N C 0.031 175.593 175.510 0.086 0.000 1.241 168 N CA 0.465 53.547 53.050 0.053 0.000 0.861 168 N CB 0.485 38.989 38.487 0.029 0.000 1.075 168 N HN 0.446 nan 8.380 nan 0.000 0.461 169 S N -0.886 114.886 115.700 0.121 0.000 2.611 169 S HA 0.600 5.070 4.470 0.001 0.000 0.268 169 S C 0.496 175.162 174.600 0.110 0.000 1.156 169 S CA -0.324 57.965 58.200 0.149 0.000 0.817 169 S CB 0.901 64.219 63.200 0.198 0.000 1.122 169 S HN 0.435 nan 8.310 nan 0.000 0.466 170 A N 1.177 124.023 122.820 0.044 0.000 1.858 170 A HA 0.092 4.413 4.320 0.001 0.000 0.216 170 A C 2.019 179.370 177.584 -0.388 0.000 1.190 170 A CA 1.576 53.491 52.037 -0.203 0.000 0.617 170 A CB -1.059 17.677 19.000 -0.439 0.000 0.827 170 A HN 0.805 nan 8.150 nan 0.000 0.443 171 I N 0.294 120.543 120.570 -0.534 0.000 2.264 171 I HA -0.235 3.936 4.170 0.001 0.000 0.248 171 I C 2.358 178.294 176.117 -0.303 0.000 1.111 171 I CA 1.922 62.670 61.300 -0.921 0.000 1.382 171 I CB -1.134 36.170 38.000 -1.159 0.000 1.060 171 I HN 0.486 nan 8.210 nan 0.000 0.418 172 K N 0.314 120.778 120.400 0.107 0.000 2.103 172 K HA -0.274 4.046 4.320 0.001 0.000 0.207 172 K C 2.242 178.965 176.600 0.205 0.000 1.048 172 K CA 1.685 58.130 56.287 0.262 0.000 0.930 172 K CB -0.250 32.403 32.500 0.255 0.000 0.716 172 K HN 0.288 nan 8.250 nan 0.000 0.444 173 H N -0.485 118.621 119.070 0.059 0.000 2.457 173 H HA -0.044 4.512 4.556 0.000 0.000 0.294 173 H C 1.445 176.796 175.328 0.039 0.000 1.064 173 H CA 1.704 57.775 56.048 0.040 0.000 1.330 173 H CB -0.146 29.612 29.762 -0.008 0.000 1.395 173 H HN 0.233 nan 8.280 nan 0.000 0.541 174 F N -1.307 118.435 119.950 -0.347 0.000 2.113 174 F HA -0.237 4.290 4.527 0.001 0.000 0.297 174 F C 1.678 177.148 175.800 -0.550 0.000 1.103 174 F CA 0.724 58.296 58.000 -0.714 0.000 1.248 174 F CB -0.270 38.164 39.000 -0.944 0.000 0.999 174 F HN 0.219 nan 8.300 nan 0.000 0.475 175 Y N -0.342 119.998 120.300 0.067 0.000 2.286 175 Y HA -0.159 4.391 4.550 0.000 0.000 0.293 175 Y C 2.365 178.301 175.900 0.059 0.000 1.124 175 Y CA 1.269 59.441 58.100 0.121 0.000 1.178 175 Y CB -0.510 37.925 38.460 -0.041 0.000 1.010 175 Y HN 0.050 nan 8.280 nan 0.000 0.536 176 E N 0.227 120.506 120.200 0.133 0.000 2.208 176 E HA -0.162 4.188 4.350 0.001 0.000 0.193 176 E C 1.917 178.477 176.600 -0.066 0.000 0.988 176 E CA 1.106 57.531 56.400 0.043 0.000 0.828 176 E CB 0.249 29.968 29.700 0.033 0.000 0.763 176 E HN 0.371 nan 8.360 nan 0.000 0.478 177 K N -0.879 119.382 120.400 -0.232 0.000 2.763 177 K HA 0.097 4.418 4.320 0.001 0.000 0.207 177 K C 2.041 178.485 176.600 -0.260 0.000 1.532 177 K CA 0.025 56.141 56.287 -0.285 0.000 1.059 177 K CB -0.283 31.910 32.500 -0.512 0.000 1.854 177 K HN 0.011 nan 8.250 nan 0.000 0.497 178 L N 1.065 122.021 121.223 -0.444 0.000 2.010 178 L HA -0.220 4.120 4.340 0.001 0.000 0.219 178 L C 2.310 179.028 176.870 -0.254 0.000 1.077 178 L CA 1.957 56.532 54.840 -0.442 0.000 0.773 178 L CB -0.680 40.912 42.059 -0.779 0.000 0.892 178 L HN 0.236 nan 8.230 nan 0.000 0.436 179 F N 0.070 119.926 119.950 -0.156 0.000 2.546 179 F HA -0.134 4.393 4.527 0.000 0.000 0.298 179 F C 2.236 178.097 175.800 0.102 0.000 1.120 179 F CA 0.566 58.552 58.000 -0.023 0.000 1.456 179 F CB -0.044 38.979 39.000 0.038 0.000 1.088 179 F HN 0.079 nan 8.300 nan 0.000 0.572 180 K N -0.033 120.486 120.400 0.199 0.000 2.379 180 K HA 0.102 4.423 4.320 0.001 0.000 0.194 180 K C 1.687 178.335 176.600 0.080 0.000 1.031 180 K CA 0.192 56.558 56.287 0.132 0.000 1.037 180 K CB 0.192 32.744 32.500 0.088 0.000 0.824 180 K HN 0.310 nan 8.250 nan 0.000 0.516 181 L N 1.240 122.501 121.223 0.063 0.000 2.093 181 L HA -0.107 4.233 4.340 0.001 0.000 0.208 181 L C 2.555 179.451 176.870 0.044 0.000 1.085 181 L CA 1.029 55.889 54.840 0.034 0.000 0.755 181 L CB -0.456 41.600 42.059 -0.005 0.000 0.904 181 L HN 0.151 nan 8.230 nan 0.000 0.435 182 K N 0.592 121.039 120.400 0.079 0.000 2.063 182 K HA -0.223 4.098 4.320 0.001 0.000 0.208 182 K C 1.368 177.954 176.600 -0.023 0.000 1.048 182 K CA 1.809 58.108 56.287 0.021 0.000 0.928 182 K CB -0.080 32.392 32.500 -0.046 0.000 0.713 182 K HN 0.261 nan 8.250 nan 0.000 0.442 183 D N 0.734 121.119 120.400 -0.025 0.000 2.350 183 D HA -0.007 4.634 4.640 0.001 0.000 0.216 183 D C 0.894 177.193 176.300 -0.002 0.000 0.968 183 D CA 0.476 54.459 54.000 -0.029 0.000 0.894 183 D CB 0.072 40.856 40.800 -0.027 0.000 0.909 183 D HN 0.194 nan 8.370 nan 0.000 0.520 187 T N -0.096 114.478 114.554 0.033 0.000 2.904 187 T HA 0.277 4.628 4.350 0.001 0.000 0.290 187 T C -1.780 172.896 174.700 -0.040 0.000 1.018 187 T CA -1.237 60.848 62.100 -0.025 0.000 1.075 187 T CB 1.937 70.831 68.868 0.043 0.000 0.986 187 T HN 0.030 nan 8.240 nan 0.000 0.523 188 P HA -0.070 nan 4.420 nan 0.000 0.215 188 P C 1.680 178.975 177.300 -0.009 0.000 1.153 188 P CA 1.146 64.223 63.100 -0.039 0.000 0.853 188 P CB -0.176 31.498 31.700 -0.043 0.000 0.788 189 T N -0.557 113.999 114.554 0.003 0.000 2.708 189 T HA -0.163 4.188 4.350 0.001 0.000 0.266 189 T C 1.890 176.629 174.700 0.065 0.000 1.037 189 T CA 1.757 63.880 62.100 0.040 0.000 1.146 189 T CB -0.983 67.902 68.868 0.028 0.000 0.865 189 T HN 0.053 nan 8.240 nan 0.000 0.435 190 A N 1.503 124.352 122.820 0.048 0.000 1.930 190 A HA -0.073 4.248 4.320 0.001 0.000 0.217 190 A C 2.240 179.838 177.584 0.024 0.000 1.175 190 A CA 1.406 53.469 52.037 0.043 0.000 0.627 190 A CB -0.393 18.631 19.000 0.039 0.000 0.815 190 A HN 0.452 nan 8.150 nan 0.000 0.443 191 K N -0.417 119.988 120.400 0.009 0.000 2.097 191 K HA -0.122 4.199 4.320 0.001 0.000 0.206 191 K C 2.130 178.729 176.600 -0.001 0.000 1.049 191 K CA 1.221 57.504 56.287 -0.007 0.000 0.933 191 K CB -0.068 32.417 32.500 -0.026 0.000 0.717 191 K HN 0.184 nan 8.250 nan 0.000 0.442 192 K N 1.380 121.787 120.400 0.013 0.000 2.025 192 K HA -0.059 4.261 4.320 0.001 0.000 0.207 192 K C 2.058 178.673 176.600 0.025 0.000 1.049 192 K CA 1.226 57.526 56.287 0.021 0.000 0.933 192 K CB -0.309 32.213 32.500 0.036 0.000 0.714 192 K HN 0.119 nan 8.250 nan 0.000 0.438 193 L N 0.383 121.624 121.223 0.030 0.000 2.046 193 L HA -0.174 4.166 4.340 0.001 0.000 0.208 193 L C 2.593 179.468 176.870 0.009 0.000 1.077 193 L CA 1.360 56.203 54.840 0.004 0.000 0.747 193 L CB -0.603 41.447 42.059 -0.015 0.000 0.896 193 L HN 0.118 nan 8.230 nan 0.000 0.432 194 A N -0.076 122.755 122.820 0.018 0.000 1.933 194 A HA -0.251 4.069 4.320 0.001 0.000 0.218 194 A C 2.188 179.814 177.584 0.070 0.000 1.175 194 A CA 1.828 53.887 52.037 0.036 0.000 0.628 194 A CB -0.457 18.558 19.000 0.024 0.000 0.814 194 A HN 0.384 nan 8.150 nan 0.000 0.444 195 E N 0.563 120.786 120.200 0.038 0.000 2.085 195 E HA -0.211 4.139 4.350 0.001 0.000 0.194 195 E C 1.864 178.527 176.600 0.106 0.000 0.994 195 E CA 2.030 58.456 56.400 0.044 0.000 0.801 195 E CB -0.288 29.417 29.700 0.008 0.000 0.743 195 E HN 0.751 nan 8.360 nan 0.000 0.453 196 E N -0.298 119.951 120.200 0.081 0.000 2.072 196 E HA -0.125 4.225 4.350 0.001 0.000 0.191 196 E C 2.340 179.023 176.600 0.138 0.000 0.985 196 E CA 0.928 57.385 56.400 0.096 0.000 0.801 196 E CB -0.153 29.576 29.700 0.049 0.000 0.750 196 E HN 0.201 nan 8.360 nan 0.000 0.452 197 R N 0.122 120.683 120.500 0.103 0.000 2.092 197 R HA -0.101 4.240 4.340 0.001 0.000 0.231 197 R C 2.539 178.946 176.300 0.178 0.000 1.119 197 R CA 1.088 57.252 56.100 0.106 0.000 0.970 197 R CB -0.388 29.924 30.300 0.020 0.000 0.864 197 R HN 0.306 nan 8.270 nan 0.000 0.440 198 H N 1.143 120.266 119.070 0.088 0.000 2.321 198 H HA -0.072 4.485 4.556 0.001 0.000 0.300 198 H C 1.747 177.170 175.328 0.158 0.000 1.087 198 H CA 1.427 57.546 56.048 0.118 0.000 1.319 198 H CB 0.404 30.219 29.762 0.087 0.000 1.379 198 H HN 0.110 nan 8.280 nan 0.000 0.501 199 Q N 0.143 120.117 119.800 0.290 0.000 2.170 199 Q HA -0.097 4.244 4.340 0.001 0.000 0.203 199 Q C 1.237 177.331 176.000 0.157 0.000 0.976 199 Q CA 0.383 56.308 55.803 0.203 0.000 0.858 199 Q CB -0.695 28.146 28.738 0.171 0.000 0.907 199 Q HN 0.338 nan 8.270 nan 0.000 0.433 203 Q N 0.596 120.379 119.800 -0.028 0.000 2.124 203 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 203 Q C 1.974 177.911 176.000 -0.104 0.000 0.977 203 Q CA 1.877 57.633 55.803 -0.078 0.000 0.850 203 Q CB -0.281 28.382 28.738 -0.125 0.000 0.901 203 Q HN 0.656 nan 8.270 nan 0.000 0.429 204 Y N 0.915 121.057 120.300 -0.262 0.000 2.200 204 Y HA -0.152 4.399 4.550 0.002 0.000 0.290 204 Y C 2.106 178.034 175.900 0.047 0.000 1.137 204 Y CA 1.046 59.052 58.100 -0.157 0.000 1.163 204 Y CB -0.289 38.066 38.460 -0.175 0.000 0.988 204 Y HN 0.033 nan 8.280 nan 0.000 0.518 205 L N 0.123 121.475 121.223 0.214 0.000 2.046 205 L HA -0.258 4.083 4.340 0.001 0.000 0.208 205 L C 2.296 179.200 176.870 0.058 0.000 1.077 205 L CA 1.775 56.694 54.840 0.133 0.000 0.747 205 L CB -0.354 41.811 42.059 0.177 0.000 0.896 205 L HN 0.259 nan 8.230 nan 0.000 0.432 206 K N -0.739 119.682 120.400 0.036 0.000 2.026 206 K HA -0.276 4.045 4.320 0.001 0.000 0.208 206 K C 2.043 178.649 176.600 0.009 0.000 1.048 206 K CA 1.712 58.016 56.287 0.028 0.000 0.929 206 K CB -0.152 32.357 32.500 0.016 0.000 0.713 206 K HN 0.175 nan 8.250 nan 0.000 0.439 207 Q N 0.679 120.445 119.800 -0.056 0.000 2.084 207 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 207 Q C 0.681 176.630 176.000 -0.086 0.000 0.978 207 Q CA 1.138 56.887 55.803 -0.091 0.000 0.844 207 Q CB -0.289 28.348 28.738 -0.169 0.000 0.898 207 Q HN 0.194 nan 8.270 nan 0.000 0.426 211 E N 0.815 121.039 120.200 0.040 0.000 2.102 211 E HA 0.089 4.440 4.350 0.001 0.000 0.190 211 E C 1.548 178.166 176.600 0.030 0.000 0.971 211 E CA 0.700 57.084 56.400 -0.026 0.000 0.821 211 E CB -0.130 29.461 29.700 -0.181 0.000 0.777 211 E HN 0.633 nan 8.360 nan 0.000 0.460 212 W N 2.161 123.344 121.300 -0.195 0.000 2.363 212 W HA -0.090 4.571 4.660 0.001 0.000 0.296 212 W C 0.661 177.204 176.519 0.039 0.000 1.212 212 W CA 1.165 58.442 57.345 -0.115 0.000 1.260 212 W CB 0.063 29.468 29.460 -0.091 0.000 1.131 212 W HN 0.013 nan 8.180 nan 0.000 0.530 213 N N 0.176 119.063 118.700 0.312 0.000 2.238 213 N HA -0.012 4.728 4.740 0.001 0.000 0.222 213 N C -0.455 175.136 175.510 0.136 0.000 1.133 213 N CA -0.238 52.943 53.050 0.218 0.000 0.854 213 N CB -0.764 37.879 38.487 0.259 0.000 1.041 213 N HN -0.052 nan 8.380 nan 0.000 0.510 214 F N 2.348 122.297 119.950 -0.001 0.000 2.602 214 F HA -0.053 4.473 4.527 -0.001 0.000 0.385 214 F C 1.263 177.046 175.800 -0.027 0.000 1.063 214 F CA 0.105 58.094 58.000 -0.019 0.000 1.233 214 F CB 0.285 39.259 39.000 -0.043 0.000 1.067 214 F HN 0.147 nan 8.300 nan 0.000 0.564 215 N N 2.631 120.889 118.700 -0.736 0.000 2.708 215 N HA -0.311 4.430 4.740 0.001 0.000 0.249 215 N C -0.291 175.092 175.510 -0.211 0.000 1.097 215 N CA 1.208 53.938 53.050 -0.533 0.000 0.710 215 N CB -0.726 37.413 38.487 -0.581 0.000 1.032 215 N HN 0.672 nan 8.380 nan 0.000 0.551 216 K N 0.000 120.323 120.400 -0.128 0.000 2.780 216 K HA 0.000 4.320 4.320 0.001 0.000 0.191 216 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 216 K CB 0.000 32.504 32.500 0.006 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543