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 1aee_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.661 176.870 -0.349 0.000 1.165 4 L CA 0.000 54.709 54.840 -0.219 0.000 0.813 4 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 5 V N 3.156 122.851 119.914 -0.366 0.000 2.435 5 V HA 0.265 nan 4.120 nan 0.000 0.290 5 V C -1.004 174.776 176.094 -0.525 0.000 1.030 5 V CA -1.180 60.904 62.300 -0.359 0.000 0.881 5 V CB 1.448 33.158 31.823 -0.188 0.000 0.983 5 V HN 0.039 8.060 8.190 -0.282 0.000 0.445 6 H N 6.162 125.023 119.070 -0.349 0.000 2.792 6 H HA 0.283 nan 4.556 nan 0.000 0.298 6 H C -1.481 173.505 175.328 -0.569 0.000 1.042 6 H CA -1.150 54.469 56.048 -0.715 0.000 1.300 6 H CB 1.017 29.981 29.762 -1.330 0.000 1.431 6 H HN 0.450 8.508 8.280 -0.370 0.000 0.496 7 V N 4.445 124.249 119.914 -0.183 0.000 2.407 7 V HA 0.332 nan 4.120 nan 0.000 0.278 7 V C -0.602 175.516 176.094 0.040 0.000 1.037 7 V CA -1.317 60.925 62.300 -0.097 0.000 0.900 7 V CB 0.479 32.276 31.823 -0.043 0.000 0.983 7 V HN 0.707 8.835 8.190 -0.103 0.000 0.459 8 A N 8.381 131.147 122.820 -0.091 0.000 2.520 8 A HA 0.077 nan 4.320 nan 0.000 0.245 8 A C -1.399 176.208 177.584 0.039 0.000 1.072 8 A CA 0.607 52.619 52.037 -0.041 0.000 0.761 8 A CB 0.198 19.030 19.000 -0.279 0.000 1.004 8 A HN 0.562 8.542 8.150 -0.285 0.000 0.499 9 S N 4.078 119.820 115.700 0.069 0.000 2.733 9 S HA 0.076 nan 4.470 nan 0.000 0.307 9 S C -0.725 173.935 174.600 0.100 0.000 1.127 9 S CA -1.082 57.167 58.200 0.081 0.000 1.097 9 S CB 1.181 64.432 63.200 0.086 0.000 1.003 9 S HN 0.046 8.303 8.310 0.063 0.091 0.477 10 V N 6.749 126.735 119.914 0.121 0.000 2.617 10 V HA -0.127 nan 4.120 nan 0.000 0.304 10 V C 0.426 176.641 176.094 0.200 0.000 1.040 10 V CA 0.267 62.678 62.300 0.186 0.000 1.149 10 V CB 0.030 31.972 31.823 0.199 0.000 0.914 10 V HN 0.128 8.381 8.190 0.105 0.000 0.487 11 E N 5.583 125.957 120.200 0.290 0.000 2.529 11 E HA -0.231 nan 4.350 nan 0.000 0.259 11 E C -0.293 176.389 176.600 0.136 0.000 0.966 11 E CA 0.815 57.369 56.400 0.256 0.000 0.937 11 E CB 0.500 30.455 29.700 0.424 0.000 0.923 11 E HN 0.289 8.881 8.360 0.387 0.000 0.468 12 K N 6.370 126.820 120.400 0.083 0.000 2.437 12 K HA -0.328 nan 4.320 nan 0.000 0.277 12 K C 0.693 177.269 176.600 -0.039 0.000 1.073 12 K CA 1.436 57.740 56.287 0.030 0.000 1.105 12 K CB -0.046 32.470 32.500 0.027 0.000 0.881 12 K HN 0.530 8.843 8.250 0.104 0.000 0.475 13 G N 4.177 112.965 108.800 -0.019 0.000 2.189 13 G HA2 -0.357 nan 3.960 nan 0.000 0.267 13 G HA3 -0.357 nan 3.960 nan 0.000 0.267 13 G C 0.151 174.993 174.900 -0.097 0.000 0.975 13 G CA 0.337 45.407 45.100 -0.050 0.000 0.644 13 G HN 0.469 8.771 8.290 0.020 0.000 0.537 14 R N 0.344 120.773 120.500 -0.120 0.000 2.539 14 R HA 0.111 nan 4.340 nan 0.000 0.275 14 R C -0.596 175.733 176.300 0.049 0.000 1.077 14 R CA -0.627 55.344 56.100 -0.215 0.000 1.097 14 R CB 0.582 30.625 30.300 -0.429 0.000 1.018 14 R HN -0.452 7.708 8.270 -0.062 0.072 0.483 15 S N 2.630 118.337 115.700 0.012 0.000 2.851 15 S HA 0.434 nan 4.470 nan 0.000 0.313 15 S C -0.147 174.528 174.600 0.125 0.000 1.163 15 S CA -1.661 56.654 58.200 0.192 0.000 0.850 15 S CB 2.098 65.372 63.200 0.122 0.000 1.245 15 S HN 0.321 8.894 8.310 -0.170 -0.365 0.558 16 Y N 2.130 122.346 120.300 -0.140 0.000 2.096 16 Y HA -0.492 nan 4.550 nan 0.000 0.278 16 Y C 1.100 176.925 175.900 -0.125 0.000 1.192 16 Y CA 3.989 61.822 58.100 -0.446 0.000 1.143 16 Y CB 0.025 38.299 38.460 -0.310 0.000 0.963 16 Y HN 0.542 8.953 8.280 0.218 0.000 0.505 17 E N -3.115 116.949 120.200 -0.226 0.000 2.153 17 E HA -0.405 nan 4.350 nan 0.000 0.194 17 E C 2.519 178.960 176.600 -0.265 0.000 0.988 17 E CA 3.237 59.482 56.400 -0.260 0.000 0.811 17 E CB -0.842 28.819 29.700 -0.065 0.000 0.746 17 E HN -0.078 8.271 8.360 0.017 0.021 0.466 18 D N -0.087 120.144 120.400 -0.281 0.000 2.097 18 D HA -0.228 nan 4.640 nan 0.000 0.195 18 D C 2.378 178.490 176.300 -0.314 0.000 0.989 18 D CA 3.435 57.227 54.000 -0.346 0.000 0.827 18 D CB -0.163 40.223 40.800 -0.691 0.000 0.966 18 D HN -0.487 7.713 8.370 -0.255 0.017 0.456 19 F N -1.080 118.820 119.950 -0.085 0.000 2.259 19 F HA -0.199 nan 4.527 nan 0.000 0.298 19 F C 2.025 177.537 175.800 -0.480 0.000 1.088 19 F CA 3.099 61.017 58.000 -0.137 0.000 1.358 19 F CB -0.352 38.739 39.000 0.150 0.000 1.040 19 F HN -0.837 7.314 8.300 -0.249 0.000 0.505 20 Q N -0.412 119.188 119.800 -0.333 0.000 2.170 20 Q HA -0.346 nan 4.340 nan 0.000 0.203 20 Q C 2.052 177.886 176.000 -0.277 0.000 0.976 20 Q CA 3.165 58.728 55.803 -0.400 0.000 0.858 20 Q CB -0.654 27.797 28.738 -0.478 0.000 0.907 20 Q HN 0.306 8.368 8.270 -0.347 0.000 0.433 21 K N -0.241 120.003 120.400 -0.261 0.000 2.057 21 K HA -0.302 nan 4.320 nan 0.000 0.206 21 K C 2.398 178.745 176.600 -0.422 0.000 1.050 21 K CA 3.465 59.626 56.287 -0.211 0.000 0.935 21 K CB -0.136 32.309 32.500 -0.091 0.000 0.715 21 K HN -0.491 7.511 8.250 -0.266 0.089 0.439 22 V N 0.205 119.682 119.914 -0.729 0.000 2.358 22 V HA -0.366 nan 4.120 nan 0.000 0.246 22 V C 1.725 177.530 176.094 -0.483 0.000 1.047 22 V CA 4.455 66.229 62.300 -0.878 0.000 1.035 22 V CB -1.096 30.227 31.823 -0.834 0.000 0.658 22 V HN -0.549 7.270 8.190 -0.618 0.000 0.452 23 Y N -0.095 119.847 120.300 -0.597 0.000 2.053 23 Y HA -0.652 nan 4.550 nan 0.000 0.277 23 Y C 1.549 177.267 175.900 -0.303 0.000 1.159 23 Y CA 4.171 61.949 58.100 -0.535 0.000 1.125 23 Y CB -0.144 37.844 38.460 -0.787 0.000 0.969 23 Y HN 0.407 8.404 8.280 -0.472 0.000 0.492 24 N N -1.388 117.327 118.700 0.026 0.000 2.149 24 N HA -0.507 nan 4.740 nan 0.000 0.188 24 N C 2.126 177.606 175.510 -0.049 0.000 1.019 24 N CA 2.924 55.995 53.050 0.036 0.000 0.857 24 N CB -0.142 38.374 38.487 0.050 0.000 0.997 24 N HN 0.016 8.403 8.380 0.012 0.000 0.426 25 A N 0.792 123.567 122.820 -0.074 0.000 1.877 25 A HA -0.245 nan 4.320 nan 0.000 0.216 25 A C 1.878 179.402 177.584 -0.100 0.000 1.186 25 A CA 3.047 55.065 52.037 -0.031 0.000 0.620 25 A CB -0.634 18.432 19.000 0.111 0.000 0.822 25 A HN -0.115 7.875 8.150 -0.121 0.087 0.443 26 I N -1.416 119.055 120.570 -0.165 0.000 2.179 26 I HA -0.594 nan 4.170 nan 0.000 0.242 26 I C 1.765 177.834 176.117 -0.081 0.000 1.088 26 I CA 4.082 65.311 61.300 -0.119 0.000 1.357 26 I CB -0.236 37.649 38.000 -0.191 0.000 1.051 26 I HN -0.221 7.857 8.210 -0.220 0.000 0.409 27 A N -0.370 122.323 122.820 -0.211 0.000 1.933 27 A HA -0.264 nan 4.320 nan 0.000 0.218 27 A C 2.190 179.759 177.584 -0.024 0.000 1.175 27 A CA 3.213 55.160 52.037 -0.149 0.000 0.628 27 A CB -0.684 18.198 19.000 -0.197 0.000 0.814 27 A HN 0.200 8.155 8.150 -0.325 0.000 0.444 28 L N -1.993 119.217 121.223 -0.022 0.000 2.109 28 L HA -0.264 nan 4.340 nan 0.000 0.207 28 L C 1.874 178.751 176.870 0.012 0.000 1.086 28 L CA 2.411 57.253 54.840 0.004 0.000 0.760 28 L CB -0.696 41.359 42.059 -0.006 0.000 0.910 28 L HN -0.013 8.173 8.230 -0.050 0.014 0.437 29 K N -0.006 120.387 120.400 -0.012 0.000 2.217 29 K HA -0.232 nan 4.320 nan 0.000 0.202 29 K C 2.463 179.180 176.600 0.195 0.000 1.051 29 K CA 3.202 59.472 56.287 -0.028 0.000 0.952 29 K CB -0.217 32.092 32.500 -0.317 0.000 0.736 29 K HN -0.595 7.632 8.250 -0.038 0.000 0.453 30 L N -1.836 119.552 121.223 0.275 0.000 2.083 30 L HA -0.369 nan 4.340 nan 0.000 0.209 30 L C 1.799 178.768 176.870 0.165 0.000 1.083 30 L CA 2.974 57.955 54.840 0.234 0.000 0.752 30 L CB -0.332 41.785 42.059 0.096 0.000 0.899 30 L HN 0.022 8.381 8.230 0.216 0.000 0.433 31 R N -2.669 117.900 120.500 0.116 0.000 2.073 31 R HA -0.225 nan 4.340 nan 0.000 0.229 31 R C 1.771 178.136 176.300 0.107 0.000 1.120 31 R CA 2.467 58.627 56.100 0.098 0.000 0.967 31 R CB 0.116 30.458 30.300 0.071 0.000 0.862 31 R HN -0.690 7.627 8.270 0.096 0.011 0.436 32 E N -1.333 118.926 120.200 0.098 0.000 2.028 32 E HA -0.177 nan 4.350 nan 0.000 0.190 32 E C 1.747 178.420 176.600 0.121 0.000 0.984 32 E CA 2.327 58.779 56.400 0.086 0.000 0.800 32 E CB 0.401 30.126 29.700 0.043 0.000 0.758 32 E HN -0.599 7.741 8.360 0.088 0.072 0.448 33 D N 0.580 121.085 120.400 0.176 0.000 2.994 33 D HA 0.129 nan 4.640 nan 0.000 0.240 33 D C 0.062 176.530 176.300 0.280 0.000 1.195 33 D CA -0.331 53.822 54.000 0.255 0.000 0.957 33 D CB -1.982 39.035 40.800 0.361 0.000 1.105 33 D HN -0.057 8.423 8.370 0.184 0.000 0.477 34 D N -1.428 119.074 120.400 0.169 0.000 2.347 34 D HA -0.246 nan 4.640 nan 0.000 0.215 34 D C 0.061 176.323 176.300 -0.064 0.000 0.976 34 D CA 2.035 56.109 54.000 0.123 0.000 0.884 34 D CB -0.211 40.689 40.800 0.167 0.000 0.915 34 D HN -0.244 8.131 8.370 0.152 0.086 0.526 35 E N -2.580 117.491 120.200 -0.215 0.000 2.285 35 E HA -0.259 nan 4.350 nan 0.000 0.194 35 E C 0.252 176.541 176.600 -0.517 0.000 0.997 35 E CA 0.019 55.967 56.400 -0.753 0.000 0.845 35 E CB -1.014 28.409 29.700 -0.461 0.000 0.782 35 E HN 0.082 8.363 8.360 -0.037 0.056 0.491 36 Y N 4.075 124.165 120.300 -0.349 0.000 2.904 36 Y HA -0.379 nan 4.550 nan 0.000 0.336 36 Y C -1.034 174.664 175.900 -0.335 0.000 1.263 36 Y CA 1.665 59.532 58.100 -0.388 0.000 1.547 36 Y CB 0.323 38.318 38.460 -0.776 0.000 1.272 36 Y HN -0.977 7.266 8.280 0.001 0.037 0.596 37 D N 6.655 126.456 120.400 -0.998 0.000 2.737 37 D HA -0.492 nan 4.640 nan 0.000 0.238 37 D C -0.908 175.204 176.300 -0.312 0.000 1.157 37 D CA 1.056 54.630 54.000 -0.710 0.000 0.694 37 D CB -0.881 39.385 40.800 -0.890 0.000 1.021 37 D HN 0.463 8.245 8.370 -0.979 0.000 0.420 38 N N -2.474 116.093 118.700 -0.222 0.000 2.705 38 N HA -0.429 nan 4.740 nan 0.000 0.255 38 N C -0.883 174.688 175.510 0.101 0.000 1.008 38 N CA 1.333 54.364 53.050 -0.032 0.000 0.742 38 N CB -1.014 37.482 38.487 0.014 0.000 0.906 38 N HN 0.422 8.645 8.380 -0.261 0.000 0.541 39 Y N -9.105 111.163 120.300 -0.052 0.000 4.668 39 Y HA -0.487 nan 4.550 nan 0.000 0.234 39 Y C 0.202 176.094 175.900 -0.013 0.000 1.056 39 Y CA 1.526 59.617 58.100 -0.014 0.000 2.025 39 Y CB -2.029 36.432 38.460 0.002 0.000 1.613 39 Y HN -0.147 7.767 8.280 -0.465 0.088 0.653 40 I N -2.413 118.158 120.570 0.002 0.000 2.353 40 I HA -0.301 nan 4.170 nan 0.000 0.248 40 I C 0.641 176.775 176.117 0.027 0.000 1.119 40 I CA 1.889 63.196 61.300 0.012 0.000 1.417 40 I CB 0.629 38.610 38.000 -0.031 0.000 1.078 40 I HN -0.652 7.346 8.210 -0.078 0.166 0.421 41 G N -2.878 105.923 108.800 0.002 0.000 2.795 41 G HA2 -0.288 nan 3.960 nan 0.000 0.664 41 G HA3 -0.288 nan 3.960 nan 0.000 0.664 41 G C -0.550 174.392 174.900 0.070 0.000 1.381 41 G CA -0.578 44.559 45.100 0.061 0.000 0.853 41 G HN -0.446 7.776 8.290 -0.079 0.020 0.545 42 Y N 0.032 120.329 120.300 -0.004 0.000 2.583 42 Y HA -0.152 nan 4.550 nan 0.000 0.293 42 Y C 1.516 177.257 175.900 -0.265 0.000 1.157 42 Y CA 1.903 59.837 58.100 -0.276 0.000 1.315 42 Y CB -0.295 37.649 38.460 -0.861 0.000 1.021 42 Y HN 0.509 8.923 8.280 0.223 0.000 0.536 43 G N 0.256 109.040 108.800 -0.025 0.000 2.491 43 G HA2 -0.339 nan 3.960 nan 0.000 0.218 43 G HA3 -0.339 nan 3.960 nan 0.000 0.218 43 G C -1.292 173.609 174.900 0.002 0.000 1.180 43 G CA 2.470 47.551 45.100 -0.032 0.000 0.774 43 G HN 0.636 8.884 8.290 0.014 0.050 0.562 44 P HA -0.211 nan 4.420 nan 0.000 0.214 44 P C 0.943 178.285 177.300 0.069 0.000 1.163 44 P CA 2.762 65.896 63.100 0.057 0.000 0.883 44 P CB -0.553 31.182 31.700 0.058 0.000 0.788 45 V N -3.222 116.736 119.914 0.072 0.000 2.594 45 V HA -0.304 nan 4.120 nan 0.000 0.253 45 V C 1.634 177.735 176.094 0.011 0.000 1.069 45 V CA 3.007 65.339 62.300 0.054 0.000 1.082 45 V CB -0.593 31.281 31.823 0.085 0.000 0.680 45 V HN -0.155 8.089 8.190 0.090 0.000 0.469 46 L N -1.573 119.639 121.223 -0.018 0.000 2.179 46 L HA -0.256 nan 4.340 nan 0.000 0.208 46 L C 1.856 178.772 176.870 0.076 0.000 1.096 46 L CA 3.148 57.975 54.840 -0.021 0.000 0.779 46 L CB -0.424 41.576 42.059 -0.099 0.000 0.922 46 L HN -0.457 7.736 8.230 -0.035 0.016 0.443 47 V N -0.920 119.063 119.914 0.115 0.000 2.719 47 V HA -0.344 nan 4.120 nan 0.000 0.252 47 V C 1.172 177.445 176.094 0.298 0.000 1.065 47 V CA 3.303 65.746 62.300 0.238 0.000 1.086 47 V CB -0.737 31.178 31.823 0.154 0.000 0.700 47 V HN -0.048 8.186 8.190 0.074 0.000 0.467 48 R N 0.779 121.404 120.500 0.208 0.000 2.081 48 R HA -0.327 nan 4.340 nan 0.000 0.235 48 R C 1.733 178.093 176.300 0.099 0.000 1.131 48 R CA 3.529 59.770 56.100 0.236 0.000 0.960 48 R CB -0.126 30.229 30.300 0.091 0.000 0.856 48 R HN -0.103 8.252 8.270 0.143 0.000 0.436 49 L N -0.987 120.223 121.223 -0.022 0.000 2.017 49 L HA -0.318 nan 4.340 nan 0.000 0.208 49 L C 1.214 178.050 176.870 -0.056 0.000 1.073 49 L CA 3.118 57.857 54.840 -0.169 0.000 0.745 49 L CB -0.475 41.454 42.059 -0.217 0.000 0.894 49 L HN 0.014 8.242 8.230 -0.002 0.000 0.432 50 A N -1.315 121.575 122.820 0.116 0.000 1.933 50 A HA -0.302 nan 4.320 nan 0.000 0.218 50 A C 1.968 179.697 177.584 0.243 0.000 1.175 50 A CA 2.874 55.019 52.037 0.179 0.000 0.628 50 A CB -0.837 18.319 19.000 0.260 0.000 0.814 50 A HN -0.326 7.915 8.150 0.153 0.000 0.444 51 W N -0.926 120.510 121.300 0.228 0.000 2.379 51 W HA -0.446 nan 4.660 nan 0.000 0.307 51 W C 1.441 178.114 176.519 0.256 0.000 1.200 51 W CA 3.143 60.651 57.345 0.273 0.000 1.297 51 W CB 0.044 29.721 29.460 0.363 0.000 1.140 51 W HN -0.165 8.346 8.180 0.551 0.000 0.507 52 H N -0.831 117.945 119.070 -0.490 0.000 2.423 52 H HA -0.355 nan 4.556 nan 0.000 0.297 52 H C 2.514 177.645 175.328 -0.328 0.000 1.075 52 H CA 3.368 59.056 56.048 -0.601 0.000 1.342 52 H CB 0.839 30.350 29.762 -0.418 0.000 1.395 52 H HN -0.123 8.189 8.280 0.053 0.000 0.530 53 I N -5.531 114.975 120.570 -0.106 0.000 2.761 53 I HA -0.180 nan 4.170 nan 0.000 0.261 53 I C 0.242 176.375 176.117 0.027 0.000 1.198 53 I CA 2.151 63.435 61.300 -0.025 0.000 1.482 53 I CB -0.065 37.947 38.000 0.021 0.000 1.100 53 I HN -0.365 7.789 8.210 -0.093 0.000 0.445 54 S N -0.273 115.437 115.700 0.017 0.000 2.456 54 S HA -0.009 nan 4.470 nan 0.000 0.224 54 S C 2.213 176.856 174.600 0.071 0.000 1.035 54 S CA 2.485 60.721 58.200 0.060 0.000 0.940 54 S CB 0.745 64.001 63.200 0.094 0.000 0.799 54 S HN -0.859 7.346 8.310 0.011 0.112 0.508 55 G N 1.076 109.818 108.800 -0.097 0.000 2.535 55 G HA2 -0.229 nan 3.960 nan 0.000 0.218 55 G HA3 -0.229 nan 3.960 nan 0.000 0.218 55 G C -0.297 174.555 174.900 -0.080 0.000 1.122 55 G CA 2.342 47.312 45.100 -0.217 0.000 0.769 55 G HN 0.489 8.653 8.290 -0.209 0.000 0.549 56 T N -2.485 112.054 114.554 -0.025 0.000 3.113 56 T HA -0.069 nan 4.350 nan 0.000 0.256 56 T C 0.167 174.945 174.700 0.130 0.000 1.131 56 T CA -0.566 61.558 62.100 0.040 0.000 1.074 56 T CB -0.706 68.197 68.868 0.058 0.000 0.944 56 T HN -0.510 7.646 8.240 -0.037 0.062 0.516 57 W N 2.743 124.030 121.300 -0.021 0.000 2.170 57 W HA -0.226 nan 4.660 nan 0.000 0.342 57 W C -1.868 174.621 176.519 -0.050 0.000 1.294 57 W CA 1.267 58.605 57.345 -0.011 0.000 1.246 57 W CB 0.605 30.068 29.460 0.005 0.000 1.156 57 W HN -0.432 7.875 8.180 0.301 0.054 0.572 58 D N 6.940 126.945 120.400 -0.659 0.000 2.549 58 D HA 0.317 nan 4.640 nan 0.000 0.251 58 D C 0.137 175.635 176.300 -1.337 0.000 1.153 58 D CA -1.693 51.851 54.000 -0.760 0.000 0.861 58 D CB 2.336 42.932 40.800 -0.339 0.000 1.207 58 D HN 0.079 8.088 8.370 -0.601 0.000 0.543 59 K N 6.356 125.815 120.400 -1.570 0.000 2.281 59 K HA -0.319 nan 4.320 nan 0.000 0.203 59 K C 1.123 177.292 176.600 -0.717 0.000 1.046 59 K CA 2.148 57.602 56.287 -1.389 0.000 0.938 59 K CB -0.143 31.794 32.500 -0.937 0.000 0.737 59 K HN 0.315 7.776 8.250 -1.315 0.000 0.458 60 H N -0.973 117.860 119.070 -0.394 0.000 2.395 60 H HA -0.109 nan 4.556 nan 0.000 0.299 60 H C 0.951 176.174 175.328 -0.175 0.000 1.070 60 H CA 1.945 57.859 56.048 -0.222 0.000 1.356 60 H CB 0.448 30.104 29.762 -0.177 0.000 1.401 60 H HN -0.132 7.919 8.280 -0.754 -0.222 0.524 61 D N -4.861 115.483 120.400 -0.093 0.000 2.540 61 D HA -0.063 nan 4.640 nan 0.000 0.229 61 D C 0.342 176.604 176.300 -0.064 0.000 1.250 61 D CA -0.893 53.069 54.000 -0.062 0.000 0.817 61 D CB -0.019 40.759 40.800 -0.036 0.000 1.060 61 D HN -0.617 7.645 8.370 -0.179 0.000 0.508 62 N N -1.773 116.862 118.700 -0.108 0.000 2.693 62 N HA -0.391 nan 4.740 nan 0.000 0.249 62 N C -0.763 174.867 175.510 0.199 0.000 1.119 62 N CA 0.825 53.932 53.050 0.095 0.000 0.717 62 N CB -0.734 37.825 38.487 0.119 0.000 1.071 62 N HN -0.092 8.140 8.380 -0.246 0.000 0.555 63 T N -5.902 108.696 114.554 0.074 0.000 2.899 63 T HA 0.396 nan 4.350 nan 0.000 0.284 63 T C -0.288 174.541 174.700 0.215 0.000 1.004 63 T CA -1.590 60.603 62.100 0.155 0.000 1.043 63 T CB 1.953 70.864 68.868 0.072 0.000 1.013 63 T HN -0.658 7.721 8.240 -0.062 -0.176 0.518 64 G N 3.379 112.316 108.800 0.228 0.000 2.598 64 G HA2 -0.466 nan 3.960 nan 0.000 0.244 64 G HA3 -0.466 nan 3.960 nan 0.000 0.244 64 G C -0.719 174.369 174.900 0.313 0.000 1.302 64 G CA -0.293 44.948 45.100 0.236 0.000 0.903 64 G HN 0.357 8.769 8.290 0.204 0.000 0.575 65 G N -1.074 107.888 108.800 0.270 0.000 2.756 65 G HA2 -0.302 nan 3.960 nan 0.000 0.678 65 G HA3 -0.302 nan 3.960 nan 0.000 0.678 65 G C 0.600 175.570 174.900 0.117 0.000 1.349 65 G CA -0.386 44.816 45.100 0.170 0.000 0.847 65 G HN -0.150 8.321 8.290 0.232 -0.042 0.548 66 S N 0.811 116.549 115.700 0.064 0.000 2.461 66 S HA -0.251 nan 4.470 nan 0.000 0.228 66 S C 1.436 176.086 174.600 0.083 0.000 1.005 66 S CA 2.675 60.929 58.200 0.091 0.000 0.942 66 S CB 0.344 63.584 63.200 0.067 0.000 0.776 66 S HN 0.525 8.836 8.310 0.001 0.000 0.514 67 Y N 4.248 124.495 120.300 -0.090 0.000 2.062 67 Y HA -0.439 nan 4.550 nan 0.000 0.276 67 Y C 0.916 176.759 175.900 -0.094 0.000 1.189 67 Y CA 3.356 61.364 58.100 -0.152 0.000 1.130 67 Y CB -0.126 38.128 38.460 -0.342 0.000 0.959 67 Y HN 0.115 8.427 8.280 0.116 0.038 0.499 68 G N -6.276 102.541 108.800 0.028 0.000 2.712 68 G HA2 -0.184 nan 3.960 nan 0.000 0.212 68 G HA3 -0.184 nan 3.960 nan 0.000 0.212 68 G C -0.307 174.635 174.900 0.070 0.000 1.142 68 G CA -0.266 44.860 45.100 0.043 0.000 0.789 68 G HN -0.004 8.358 8.290 0.121 0.000 0.535 69 G N -0.581 108.285 108.800 0.110 0.000 2.283 69 G HA2 -0.479 nan 3.960 nan 0.000 0.280 69 G HA3 -0.479 nan 3.960 nan 0.000 0.280 69 G C 0.591 175.654 174.900 0.271 0.000 1.029 69 G CA 1.085 46.313 45.100 0.213 0.000 0.840 69 G HN -0.457 7.843 8.290 0.100 0.050 0.505 70 T N -3.895 110.834 114.554 0.292 0.000 3.160 70 T HA -0.254 nan 4.350 nan 0.000 0.257 70 T C 1.059 175.944 174.700 0.307 0.000 1.147 70 T CA 1.425 63.733 62.100 0.346 0.000 1.064 70 T CB -0.911 68.206 68.868 0.416 0.000 0.949 70 T HN 0.174 8.564 8.240 0.278 0.017 0.526 71 Y N 3.909 124.325 120.300 0.195 0.000 2.403 71 Y HA -0.327 nan 4.550 nan 0.000 0.291 71 Y C -0.029 175.944 175.900 0.122 0.000 1.143 71 Y CA 1.463 59.641 58.100 0.130 0.000 1.257 71 Y CB -0.541 37.904 38.460 -0.025 0.000 0.984 71 Y HN -0.515 7.984 8.280 0.465 0.060 0.550 72 R N -2.130 118.377 120.500 0.012 0.000 2.237 72 R HA -0.265 nan 4.340 nan 0.000 0.219 72 R C 0.576 176.597 176.300 -0.464 0.000 1.080 72 R CA 1.451 57.410 56.100 -0.235 0.000 0.995 72 R CB -0.248 29.971 30.300 -0.134 0.000 0.875 72 R HN -0.788 7.576 8.270 0.201 0.027 0.462 73 F N -0.938 118.978 119.950 -0.057 0.000 2.384 73 F HA 0.164 nan 4.527 nan 0.000 0.338 73 F C 0.763 176.504 175.800 -0.098 0.000 1.103 73 F CA -1.103 56.853 58.000 -0.073 0.000 1.157 73 F CB 0.369 39.369 39.000 -0.000 0.000 1.167 73 F HN -0.586 7.423 8.300 -0.214 0.163 0.529 74 K N 4.142 124.605 120.400 0.106 0.000 2.077 74 K HA -0.503 nan 4.320 nan 0.000 0.213 74 K C 1.835 178.484 176.600 0.081 0.000 1.051 74 K CA 4.049 60.361 56.287 0.042 0.000 0.929 74 K CB -0.551 31.965 32.500 0.027 0.000 0.715 74 K HN 0.786 9.129 8.250 0.156 0.000 0.451 75 K N -1.856 118.598 120.400 0.089 0.000 2.009 75 K HA -0.366 nan 4.320 nan 0.000 0.210 75 K C 1.590 178.245 176.600 0.092 0.000 1.049 75 K CA 3.361 59.694 56.287 0.077 0.000 0.929 75 K CB -0.183 32.355 32.500 0.065 0.000 0.714 75 K HN -0.006 8.304 8.250 0.099 0.000 0.440 76 E N -2.298 117.976 120.200 0.124 0.000 2.072 76 E HA -0.238 nan 4.350 nan 0.000 0.190 76 E C 2.682 179.330 176.600 0.082 0.000 0.982 76 E CA 2.338 58.818 56.400 0.133 0.000 0.803 76 E CB 0.046 29.866 29.700 0.200 0.000 0.755 76 E HN -0.653 7.802 8.360 0.158 0.000 0.453 77 F N -0.337 119.455 119.950 -0.263 0.000 2.202 77 F HA -0.311 nan 4.527 nan 0.000 0.301 77 F C 0.297 175.996 175.800 -0.168 0.000 1.082 77 F CA 3.227 60.934 58.000 -0.488 0.000 1.313 77 F CB 0.283 38.891 39.000 -0.653 0.000 1.024 77 F HN -0.122 8.199 8.300 0.036 0.000 0.495 78 N N -3.589 115.151 118.700 0.067 0.000 2.268 78 N HA 0.016 nan 4.740 nan 0.000 0.204 78 N C -1.229 174.300 175.510 0.032 0.000 1.124 78 N CA -0.168 52.909 53.050 0.044 0.000 0.838 78 N CB 0.684 39.215 38.487 0.074 0.000 0.994 78 N HN -0.449 7.971 8.380 0.102 0.021 0.489 79 D N 2.787 123.212 120.400 0.040 0.000 2.487 79 D HA 0.093 nan 4.640 nan 0.000 0.243 79 D C -0.207 176.118 176.300 0.041 0.000 1.154 79 D CA -1.417 52.612 54.000 0.049 0.000 0.876 79 D CB 0.773 41.613 40.800 0.068 0.000 1.161 79 D HN -0.573 7.647 8.370 0.048 0.179 0.478 80 P HA -0.192 nan 4.420 nan 0.000 0.216 80 P C 1.312 178.649 177.300 0.062 0.000 1.150 80 P CA 2.119 65.243 63.100 0.041 0.000 0.843 80 P CB 0.259 31.982 31.700 0.039 0.000 0.787 81 S N -2.383 113.362 115.700 0.076 0.000 2.442 81 S HA -0.307 nan 4.470 nan 0.000 0.236 81 S C 0.579 175.301 174.600 0.203 0.000 1.007 81 S CA 3.138 61.412 58.200 0.123 0.000 0.965 81 S CB -0.430 62.809 63.200 0.064 0.000 0.773 81 S HN -0.288 8.282 8.310 0.061 -0.224 0.504 82 N N -0.256 118.526 118.700 0.137 0.000 2.268 82 N HA 0.048 nan 4.740 nan 0.000 0.204 82 N C -1.445 174.055 175.510 -0.017 0.000 1.124 82 N CA -1.065 52.044 53.050 0.099 0.000 0.838 82 N CB 0.024 38.590 38.487 0.133 0.000 0.994 82 N HN -0.355 7.909 8.380 0.094 0.172 0.489 83 A N -0.650 122.171 122.820 0.002 0.000 2.545 83 A HA -0.147 nan 4.320 nan 0.000 0.253 83 A C 0.370 177.929 177.584 -0.041 0.000 1.074 83 A CA 1.654 53.676 52.037 -0.024 0.000 0.760 83 A CB -0.625 18.381 19.000 0.010 0.000 1.005 83 A HN -0.496 7.606 8.150 0.042 0.073 0.506 84 G N 3.586 112.347 108.800 -0.066 0.000 2.254 84 G HA2 -0.417 nan 3.960 nan 0.000 0.225 84 G HA3 -0.417 nan 3.960 nan 0.000 0.225 84 G C 1.090 175.953 174.900 -0.063 0.000 1.003 84 G CA 0.779 45.836 45.100 -0.071 0.000 0.622 84 G HN 0.519 8.996 8.290 -0.075 -0.232 0.507 85 L N 1.961 123.124 121.223 -0.100 0.000 2.465 85 L HA -0.342 nan 4.340 nan 0.000 0.224 85 L C 0.867 177.724 176.870 -0.022 0.000 1.145 85 L CA 1.940 56.718 54.840 -0.102 0.000 0.834 85 L CB -0.614 41.319 42.059 -0.209 0.000 0.944 85 L HN -0.276 7.809 8.230 -0.114 0.077 0.451 86 Q N -0.877 118.874 119.800 -0.082 0.000 2.197 86 Q HA -0.442 nan 4.340 nan 0.000 0.207 86 Q C 2.228 178.359 176.000 0.219 0.000 0.984 86 Q CA 3.376 59.197 55.803 0.031 0.000 0.869 86 Q CB -1.033 27.712 28.738 0.010 0.000 0.906 86 Q HN 0.456 8.586 8.270 -0.148 0.050 0.426 87 N N -0.360 118.428 118.700 0.146 0.000 2.166 87 N HA -0.283 nan 4.740 nan 0.000 0.186 87 N C 2.244 177.857 175.510 0.172 0.000 1.019 87 N CA 2.909 56.062 53.050 0.171 0.000 0.856 87 N CB -0.588 37.989 38.487 0.151 0.000 0.993 87 N HN -0.483 7.933 8.380 0.086 0.016 0.426 88 G N -0.053 108.823 108.800 0.127 0.000 2.404 88 G HA2 -0.270 nan 3.960 nan 0.000 0.215 88 G HA3 -0.270 nan 3.960 nan 0.000 0.215 88 G C 0.902 175.913 174.900 0.186 0.000 1.174 88 G CA 1.705 46.858 45.100 0.088 0.000 0.780 88 G HN -0.263 7.987 8.290 0.093 0.096 0.537 89 F N 2.722 122.753 119.950 0.135 0.000 2.095 89 F HA -0.404 nan 4.527 nan 0.000 0.298 89 F C 1.357 177.287 175.800 0.215 0.000 1.104 89 F CA 3.458 61.611 58.000 0.255 0.000 1.232 89 F CB 0.334 39.616 39.000 0.470 0.000 0.987 89 F HN -0.334 8.183 8.300 0.362 0.000 0.475 90 K N -2.800 117.792 120.400 0.319 0.000 2.147 90 K HA -0.402 nan 4.320 nan 0.000 0.205 90 K C 2.008 178.596 176.600 -0.021 0.000 1.049 90 K CA 2.872 59.246 56.287 0.145 0.000 0.936 90 K CB -0.223 32.400 32.500 0.206 0.000 0.722 90 K HN -0.176 8.343 8.250 0.449 0.000 0.446 91 F N -0.682 119.139 119.950 -0.215 0.000 2.102 91 F HA -0.288 nan 4.527 nan 0.000 0.298 91 F C 1.076 176.700 175.800 -0.292 0.000 1.105 91 F CA 2.842 60.594 58.000 -0.412 0.000 1.239 91 F CB 0.705 39.279 39.000 -0.710 0.000 0.991 91 F HN -0.707 7.596 8.300 0.125 0.072 0.474 92 L N -3.389 117.821 121.223 -0.021 0.000 2.376 92 L HA -0.364 nan 4.340 nan 0.000 0.219 92 L C 1.629 178.371 176.870 -0.214 0.000 1.133 92 L CA 2.018 56.799 54.840 -0.099 0.000 0.816 92 L CB -0.560 41.517 42.059 0.031 0.000 0.933 92 L HN -0.117 8.171 8.230 0.097 0.000 0.449 93 E N 0.690 120.723 120.200 -0.278 0.000 2.051 93 E HA -0.227 nan 4.350 nan 0.000 0.192 93 E C -1.087 175.406 176.600 -0.179 0.000 0.991 93 E CA 5.321 61.563 56.400 -0.265 0.000 0.799 93 E CB -1.646 27.884 29.700 -0.283 0.000 0.748 93 E HN -0.297 7.851 8.360 -0.275 0.047 0.449 94 P HA -0.214 nan 4.420 nan 0.000 0.216 94 P C 1.772 178.967 177.300 -0.176 0.000 1.153 94 P CA 2.755 65.739 63.100 -0.194 0.000 0.858 94 P CB -0.581 30.977 31.700 -0.237 0.000 0.789 95 I N -2.675 117.786 120.570 -0.182 0.000 2.394 95 I HA -0.428 nan 4.170 nan 0.000 0.251 95 I C 1.859 177.980 176.117 0.007 0.000 1.136 95 I CA 3.843 65.093 61.300 -0.083 0.000 1.425 95 I CB -0.211 37.715 38.000 -0.123 0.000 1.079 95 I HN -0.898 7.087 8.210 -0.246 0.077 0.425 96 H N 0.755 119.726 119.070 -0.166 0.000 2.389 96 H HA -0.334 nan 4.556 nan 0.000 0.299 96 H C 1.594 176.813 175.328 -0.182 0.000 1.081 96 H CA 2.722 58.661 56.048 -0.183 0.000 1.345 96 H CB 0.324 29.962 29.762 -0.206 0.000 1.393 96 H HN -0.233 8.024 8.280 -0.039 0.000 0.520 97 K N -2.763 117.583 120.400 -0.090 0.000 2.063 97 K HA -0.220 nan 4.320 nan 0.000 0.208 97 K C 1.262 177.742 176.600 -0.199 0.000 1.048 97 K CA 1.710 57.902 56.287 -0.159 0.000 0.928 97 K CB -0.036 32.376 32.500 -0.146 0.000 0.713 97 K HN -0.503 7.703 8.250 -0.074 0.000 0.442 98 E N -1.599 118.449 120.200 -0.252 0.000 2.150 98 E HA -0.207 nan 4.350 nan 0.000 0.193 98 E C 0.248 176.413 176.600 -0.725 0.000 0.985 98 E CA 2.332 58.440 56.400 -0.487 0.000 0.814 98 E CB 0.914 30.269 29.700 -0.576 0.000 0.752 98 E HN -0.585 7.586 8.360 -0.197 0.071 0.466 99 F N -2.776 117.042 119.950 -0.220 0.000 2.449 99 F HA 0.453 nan 4.527 nan 0.000 0.329 99 F C -1.906 173.593 175.800 -0.503 0.000 1.245 99 F CA -3.216 54.517 58.000 -0.444 0.000 1.193 99 F CB 0.020 38.590 39.000 -0.716 0.000 1.425 99 F HN -0.262 7.884 8.300 -0.112 0.087 0.544 100 P HA -0.137 nan 4.420 nan 0.000 0.226 100 P C 0.307 177.590 177.300 -0.029 0.000 1.153 100 P CA 1.504 64.522 63.100 -0.137 0.000 0.777 100 P CB -0.193 31.444 31.700 -0.105 0.000 0.794 101 W N -4.944 116.406 121.300 0.083 0.000 2.519 101 W HA -0.096 nan 4.660 nan 0.000 0.266 101 W C -0.563 176.025 176.519 0.115 0.000 1.253 101 W CA -1.925 55.464 57.345 0.074 0.000 1.274 101 W CB -0.540 28.945 29.460 0.043 0.000 1.114 101 W HN -0.603 7.492 8.180 -0.055 0.051 0.596 102 I N 2.383 122.762 120.570 -0.318 0.000 2.529 102 I HA -0.021 nan 4.170 nan 0.000 0.284 102 I C -0.639 175.499 176.117 0.037 0.000 1.082 102 I CA -0.541 60.670 61.300 -0.148 0.000 1.406 102 I CB 1.288 38.946 38.000 -0.569 0.000 1.405 102 I HN -0.679 7.038 8.210 -0.822 0.000 0.548 103 S N 7.290 123.036 115.700 0.076 0.000 2.584 103 S HA 0.016 nan 4.470 nan 0.000 0.270 103 S C 1.460 175.948 174.600 -0.187 0.000 1.346 103 S CA 0.190 58.389 58.200 -0.002 0.000 1.018 103 S CB 0.843 64.031 63.200 -0.018 0.000 0.899 103 S HN 0.071 8.775 8.310 0.175 -0.290 0.542 104 S N 4.539 120.098 115.700 -0.235 0.000 2.356 104 S HA -0.301 nan 4.470 nan 0.000 0.223 104 S C 2.124 176.277 174.600 -0.744 0.000 1.032 104 S CA 4.346 62.183 58.200 -0.605 0.000 1.005 104 S CB -0.357 62.615 63.200 -0.380 0.000 0.867 104 S HN 0.318 8.964 8.310 -0.109 -0.401 0.449 105 G N 0.356 108.987 108.800 -0.281 0.000 2.440 105 G HA2 -0.349 nan 3.960 nan 0.000 0.218 105 G HA3 -0.349 nan 3.960 nan 0.000 0.218 105 G C 0.715 175.614 174.900 -0.003 0.000 1.154 105 G CA 2.127 47.186 45.100 -0.069 0.000 0.767 105 G HN -0.303 7.863 8.290 -0.208 0.000 0.552 106 D N 2.488 122.886 120.400 -0.003 0.000 2.117 106 D HA -0.148 nan 4.640 nan 0.000 0.198 106 D C 2.174 178.575 176.300 0.168 0.000 0.982 106 D CA 3.113 57.266 54.000 0.254 0.000 0.828 106 D CB -0.244 40.764 40.800 0.347 0.000 0.967 106 D HN -0.748 7.578 8.370 -0.075 0.000 0.464 107 L N 0.217 121.341 121.223 -0.164 0.000 2.056 107 L HA -0.287 nan 4.340 nan 0.000 0.207 107 L C 1.590 178.408 176.870 -0.087 0.000 1.078 107 L CA 3.308 57.985 54.840 -0.272 0.000 0.749 107 L CB -0.252 41.451 42.059 -0.592 0.000 0.901 107 L HN -0.285 7.773 8.230 -0.287 0.000 0.433 108 F N -2.456 117.481 119.950 -0.022 0.000 2.134 108 F HA -0.342 nan 4.527 nan 0.000 0.299 108 F C 2.306 178.130 175.800 0.039 0.000 1.097 108 F CA 1.799 59.805 58.000 0.011 0.000 1.264 108 F CB -1.177 37.848 39.000 0.041 0.000 1.001 108 F HN 0.233 8.267 8.300 -0.444 0.000 0.479 109 S N -0.123 115.743 115.700 0.275 0.000 2.387 109 S HA -0.322 nan 4.470 nan 0.000 0.226 109 S C 2.195 176.886 174.600 0.152 0.000 1.026 109 S CA 3.011 61.360 58.200 0.250 0.000 0.972 109 S CB 0.297 63.709 63.200 0.353 0.000 0.814 109 S HN -0.034 8.440 8.310 0.274 0.000 0.477 110 L N 2.678 123.888 121.223 -0.022 0.000 2.141 110 L HA -0.198 nan 4.340 nan 0.000 0.209 110 L C 1.876 178.606 176.870 -0.233 0.000 1.094 110 L CA 2.200 56.769 54.840 -0.453 0.000 0.763 110 L CB -0.503 41.123 42.059 -0.723 0.000 0.908 110 L HN 0.149 8.447 8.230 0.113 0.000 0.437 111 G N -1.776 106.966 108.800 -0.096 0.000 2.440 111 G HA2 -0.435 nan 3.960 nan 0.000 0.218 111 G HA3 -0.435 nan 3.960 nan 0.000 0.218 111 G C 0.928 175.828 174.900 0.001 0.000 1.154 111 G CA 2.570 47.641 45.100 -0.049 0.000 0.767 111 G HN 0.331 8.593 8.290 -0.046 0.000 0.552 112 G N 0.791 109.655 108.800 0.107 0.000 2.404 112 G HA2 -0.283 nan 3.960 nan 0.000 0.215 112 G HA3 -0.283 nan 3.960 nan 0.000 0.215 112 G C 1.043 176.121 174.900 0.297 0.000 1.174 112 G CA 1.723 46.980 45.100 0.263 0.000 0.780 112 G HN -0.671 7.686 8.290 0.112 0.000 0.537 113 V N 2.754 122.810 119.914 0.237 0.000 2.287 113 V HA -0.477 nan 4.120 nan 0.000 0.248 113 V C 2.145 178.313 176.094 0.123 0.000 1.053 113 V CA 4.557 66.994 62.300 0.228 0.000 1.027 113 V CB -0.724 31.195 31.823 0.161 0.000 0.646 113 V HN -0.272 8.012 8.190 0.157 0.000 0.447 114 T N 0.771 115.298 114.554 -0.045 0.000 2.684 114 T HA -0.364 nan 4.350 nan 0.000 0.267 114 T C 1.449 176.045 174.700 -0.173 0.000 1.036 114 T CA 5.034 66.955 62.100 -0.298 0.000 1.148 114 T CB -0.670 67.808 68.868 -0.650 0.000 0.863 114 T HN 0.033 8.215 8.240 -0.096 0.000 0.436 115 A N 0.766 123.525 122.820 -0.101 0.000 1.877 115 A HA -0.251 nan 4.320 nan 0.000 0.216 115 A C 1.671 179.226 177.584 -0.049 0.000 1.186 115 A CA 3.313 55.312 52.037 -0.065 0.000 0.620 115 A CB -0.857 18.120 19.000 -0.038 0.000 0.822 115 A HN -0.260 7.840 8.150 -0.083 0.000 0.443 116 V N -0.704 119.172 119.914 -0.064 0.000 2.287 116 V HA -0.576 nan 4.120 nan 0.000 0.248 116 V C 2.473 178.435 176.094 -0.220 0.000 1.053 116 V CA 4.681 66.850 62.300 -0.218 0.000 1.027 116 V CB -1.086 30.539 31.823 -0.330 0.000 0.646 116 V HN -0.296 7.886 8.190 -0.013 0.000 0.447 117 Q N -1.905 117.848 119.800 -0.080 0.000 2.079 117 Q HA -0.326 nan 4.340 nan 0.000 0.200 117 Q C 3.191 179.216 176.000 0.040 0.000 0.974 117 Q CA 3.257 59.060 55.803 0.000 0.000 0.840 117 Q CB -0.186 28.658 28.738 0.177 0.000 0.898 117 Q HN -0.143 8.117 8.270 -0.016 0.000 0.430 118 E N -0.356 119.867 120.200 0.037 0.000 2.274 118 E HA -0.185 nan 4.350 nan 0.000 0.194 118 E C 1.398 178.019 176.600 0.035 0.000 0.996 118 E CA 1.808 58.232 56.400 0.039 0.000 0.840 118 E CB -0.197 29.498 29.700 -0.007 0.000 0.772 118 E HN -0.110 8.257 8.360 0.012 0.000 0.491 119 M N -1.402 118.210 119.600 0.019 0.000 2.652 119 M HA 0.122 nan 4.480 nan 0.000 0.226 119 M C -1.187 175.161 176.300 0.080 0.000 1.244 119 M CA 0.038 55.371 55.300 0.055 0.000 0.986 119 M CB -0.475 32.168 32.600 0.071 0.000 1.666 119 M HN -0.090 8.092 8.290 -0.010 0.101 0.460 120 Q N -5.859 113.976 119.800 0.058 0.000 2.461 120 Q HA -0.468 nan 4.340 nan 0.000 0.273 120 Q C -0.445 175.597 176.000 0.070 0.000 1.163 120 Q CA 0.734 56.587 55.803 0.084 0.000 0.929 120 Q CB -3.323 25.500 28.738 0.141 0.000 1.334 120 Q HN -0.168 8.004 8.270 0.046 0.125 0.499 121 G N 2.092 110.772 108.800 -0.200 0.000 2.535 121 G HA2 0.148 nan 3.960 nan 0.000 0.282 121 G HA3 0.148 nan 3.960 nan 0.000 0.282 121 G C -2.034 172.463 174.900 -0.672 0.000 1.350 121 G CA -0.976 43.655 45.100 -0.783 0.000 1.039 121 G HN -0.136 8.000 8.290 -0.190 0.040 0.509 122 P HA 0.065 nan 4.420 nan 0.000 0.274 122 P C -1.358 175.811 177.300 -0.218 0.000 1.237 122 P CA -0.698 62.153 63.100 -0.416 0.000 0.793 122 P CB 1.139 32.581 31.700 -0.430 0.000 0.977 123 K N -0.327 120.031 120.400 -0.070 0.000 2.448 123 K HA -0.072 nan 4.320 nan 0.000 0.278 123 K C -0.446 176.154 176.600 -0.000 0.000 1.009 123 K CA -0.260 56.020 56.287 -0.013 0.000 0.995 123 K CB 0.015 32.518 32.500 0.005 0.000 0.917 123 K HN -0.003 8.228 8.250 -0.030 0.000 0.481 124 I N 5.497 126.105 120.570 0.064 0.000 2.354 124 I HA 0.246 nan 4.170 nan 0.000 0.286 124 I C -1.595 174.591 176.117 0.115 0.000 1.007 124 I CA -4.716 56.647 61.300 0.105 0.000 1.167 124 I CB -0.959 37.172 38.000 0.218 0.000 1.320 124 I HN -0.025 8.542 8.210 0.099 -0.298 0.458 125 P HA -0.063 nan 4.420 nan 0.000 0.262 125 P C -2.204 175.153 177.300 0.095 0.000 1.182 125 P CA 0.015 63.119 63.100 0.006 0.000 0.761 125 P CB 0.142 31.797 31.700 -0.074 0.000 0.795 126 W N 6.256 127.487 121.300 -0.114 0.000 2.915 126 W HA 0.253 nan 4.660 nan 0.000 0.337 126 W C -2.770 173.625 176.519 -0.207 0.000 1.102 126 W CA -1.349 55.957 57.345 -0.065 0.000 1.224 126 W CB 4.114 33.676 29.460 0.170 0.000 1.416 126 W HN 0.601 8.863 8.180 0.136 0.000 0.503 127 R N 3.474 123.449 120.500 -0.874 0.000 2.562 127 R HA 0.523 nan 4.340 nan 0.000 0.298 127 R C -1.382 174.111 176.300 -1.345 0.000 0.961 127 R CA -1.623 53.880 56.100 -0.994 0.000 0.881 127 R CB 3.454 33.220 30.300 -0.890 0.000 1.159 127 R HN 0.281 7.957 8.270 -0.991 0.000 0.450 128 C N -2.029 116.651 119.300 -1.033 0.000 2.396 128 C HA 0.450 nan 4.460 nan 0.000 0.359 128 C C 0.706 175.547 174.990 -0.249 0.000 1.307 128 C CA -1.861 56.688 59.018 -0.782 0.000 2.392 128 C CB 0.551 27.942 27.740 -0.581 0.000 2.245 128 C HN 0.552 8.279 8.230 -0.839 0.000 0.615 129 G N -0.484 108.267 108.800 -0.083 0.000 2.205 129 G HA2 -0.256 nan 3.960 nan 0.000 0.180 129 G HA3 -0.256 nan 3.960 nan 0.000 0.180 129 G C -0.991 173.858 174.900 -0.086 0.000 1.004 129 G CA -0.302 44.793 45.100 -0.008 0.000 0.670 129 G HN 0.159 8.799 8.290 -0.028 -0.366 0.496 130 R N 0.628 121.025 120.500 -0.172 0.000 2.679 130 R HA 0.073 nan 4.340 nan 0.000 0.268 130 R C -1.019 174.993 176.300 -0.479 0.000 1.044 130 R CA 1.005 56.840 56.100 -0.441 0.000 1.105 130 R CB 0.891 31.003 30.300 -0.313 0.000 0.989 130 R HN -0.372 8.055 8.270 -0.138 -0.239 0.447 131 V N 4.031 123.414 119.914 -0.886 0.000 2.487 131 V HA 0.106 nan 4.120 nan 0.000 0.298 131 V C -1.139 174.751 176.094 -0.339 0.000 1.028 131 V CA -1.890 60.154 62.300 -0.426 0.000 0.860 131 V CB 2.642 34.342 31.823 -0.205 0.000 0.991 131 V HN -0.119 6.941 8.190 -1.883 0.000 0.427 132 D N 6.338 126.664 120.400 -0.125 0.000 2.493 132 D HA 0.012 nan 4.640 nan 0.000 0.240 132 D C -0.542 175.800 176.300 0.070 0.000 1.142 132 D CA 0.761 54.748 54.000 -0.021 0.000 0.872 132 D CB 0.357 41.168 40.800 0.018 0.000 1.173 132 D HN 0.160 8.478 8.370 -0.087 0.000 0.467 133 T N 0.149 114.792 114.554 0.148 0.000 2.949 133 T HA 0.538 nan 4.350 nan 0.000 0.287 133 T C -1.908 172.953 174.700 0.268 0.000 1.034 133 T CA -3.298 58.923 62.100 0.201 0.000 1.018 133 T CB 0.334 69.334 68.868 0.220 0.000 1.135 133 T HN -0.209 8.125 8.240 0.156 0.000 0.532 134 P HA 0.261 nan 4.420 nan 0.000 0.272 134 P C 0.763 177.953 177.300 -0.183 0.000 1.230 134 P CA -1.173 61.972 63.100 0.075 0.000 0.788 134 P CB 0.709 32.423 31.700 0.023 0.000 0.949 135 E N 1.925 121.684 120.200 -0.735 0.000 2.171 135 E HA -0.434 nan 4.350 nan 0.000 0.197 135 E C 1.432 177.712 176.600 -0.533 0.000 0.997 135 E CA 3.721 59.294 56.400 -1.378 0.000 0.810 135 E CB -0.148 28.852 29.700 -1.166 0.000 0.738 135 E HN 0.543 8.587 8.360 -0.528 0.000 0.467 136 D N -5.557 114.682 120.400 -0.268 0.000 2.371 136 D HA -0.159 nan 4.640 nan 0.000 0.221 136 D C 1.234 177.506 176.300 -0.047 0.000 0.986 136 D CA 1.637 55.564 54.000 -0.123 0.000 0.899 136 D CB -0.934 39.821 40.800 -0.075 0.000 0.902 136 D HN 0.080 8.272 8.370 -0.249 0.029 0.530 137 T N -4.168 110.378 114.554 -0.014 0.000 3.129 137 T HA 0.073 nan 4.350 nan 0.000 0.251 137 T C 0.554 175.316 174.700 0.103 0.000 1.117 137 T CA -0.168 61.976 62.100 0.073 0.000 1.034 137 T CB 0.392 69.341 68.868 0.135 0.000 0.968 137 T HN -0.318 7.739 8.240 -0.049 0.153 0.526 138 T N 7.472 122.074 114.554 0.078 0.000 2.792 138 T HA 0.074 nan 4.350 nan 0.000 0.286 138 T C -1.522 173.241 174.700 0.104 0.000 0.970 138 T CA -0.053 62.130 62.100 0.138 0.000 1.187 138 T CB -0.540 68.401 68.868 0.123 0.000 0.915 138 T HN -0.601 7.465 8.240 -0.013 0.166 0.529 139 P HA -0.033 nan 4.420 nan 0.000 0.266 139 P C -1.549 175.795 177.300 0.073 0.000 1.195 139 P CA -0.546 62.607 63.100 0.089 0.000 0.768 139 P CB 0.595 32.353 31.700 0.096 0.000 0.838 140 D N 1.495 121.927 120.400 0.053 0.000 2.382 140 D HA -0.127 nan 4.640 nan 0.000 0.240 140 D C 0.259 176.588 176.300 0.049 0.000 1.146 140 D CA 0.562 54.589 54.000 0.046 0.000 0.897 140 D CB 0.447 41.268 40.800 0.034 0.000 1.197 140 D HN 0.103 8.501 8.370 0.047 0.000 0.432 141 N N -0.845 117.883 118.700 0.047 0.000 2.329 141 N HA -0.237 nan 4.740 nan 0.000 0.237 141 N C 1.180 176.716 175.510 0.043 0.000 1.258 141 N CA 1.141 54.217 53.050 0.045 0.000 0.866 141 N CB 0.040 38.552 38.487 0.043 0.000 1.102 141 N HN 0.233 8.641 8.380 0.046 0.000 0.440 142 G N 0.397 109.223 108.800 0.044 0.000 2.163 142 G HA2 -0.239 nan 3.960 nan 0.000 0.213 142 G HA3 -0.239 nan 3.960 nan 0.000 0.213 142 G C -0.217 174.729 174.900 0.077 0.000 0.991 142 G CA 0.261 45.396 45.100 0.057 0.000 0.653 142 G HN 0.364 8.676 8.290 0.037 0.000 0.518 143 R N -1.563 118.975 120.500 0.064 0.000 2.312 143 R HA 0.065 nan 4.340 nan 0.000 0.205 143 R C -0.271 176.131 176.300 0.170 0.000 0.904 143 R CA -0.188 55.972 56.100 0.100 0.000 1.052 143 R CB 0.665 30.994 30.300 0.048 0.000 1.014 143 R HN 0.134 8.427 8.270 0.039 0.000 0.503 144 L N -0.519 120.726 121.223 0.035 0.000 2.379 144 L HA 0.225 nan 4.340 nan 0.000 0.269 144 L C -1.867 174.925 176.870 -0.130 0.000 1.084 144 L CA -2.709 52.075 54.840 -0.094 0.000 0.802 144 L CB 0.031 41.887 42.059 -0.339 0.000 1.175 144 L HN -0.371 7.814 8.230 0.008 0.050 0.448 145 P HA 0.072 nan 4.420 nan 0.000 0.278 145 P C -1.579 175.694 177.300 -0.046 0.000 1.238 145 P CA -0.715 62.094 63.100 -0.485 0.000 0.794 145 P CB 0.556 31.651 31.700 -1.007 0.000 0.955 146 D N 3.913 124.356 120.400 0.072 0.000 2.313 146 D HA 0.073 nan 4.640 nan 0.000 0.247 146 D C 0.023 176.324 176.300 0.002 0.000 1.094 146 D CA -0.029 53.971 54.000 0.001 0.000 0.925 146 D CB 0.865 41.595 40.800 -0.117 0.000 1.188 146 D HN 0.021 8.525 8.370 0.225 0.000 0.430 147 A N -0.732 122.106 122.820 0.029 0.000 2.195 147 A HA 0.071 nan 4.320 nan 0.000 0.210 147 A C -0.471 177.094 177.584 -0.030 0.000 1.165 147 A CA 1.367 53.391 52.037 -0.022 0.000 0.806 147 A CB 0.473 19.374 19.000 -0.165 0.000 0.847 147 A HN 0.187 8.383 8.150 0.078 0.000 0.482 148 D N -4.305 116.106 120.400 0.017 0.000 2.538 148 D HA 0.013 nan 4.640 nan 0.000 0.234 148 D C -0.909 175.379 176.300 -0.021 0.000 1.191 148 D CA -0.344 53.684 54.000 0.046 0.000 0.828 148 D CB -1.502 39.352 40.800 0.090 0.000 0.981 148 D HN 0.104 8.483 8.370 0.015 0.000 0.490 149 K N -0.963 119.401 120.400 -0.059 0.000 2.307 149 K HA 0.212 nan 4.320 nan 0.000 0.239 149 K C -1.229 175.429 176.600 0.098 0.000 1.083 149 K CA -1.553 54.687 56.287 -0.079 0.000 0.913 149 K CB 1.998 34.232 32.500 -0.444 0.000 1.322 149 K HN -0.802 7.350 8.250 -0.030 0.080 0.514 150 D N -3.623 116.875 120.400 0.163 0.000 2.592 150 D HA 0.281 nan 4.640 nan 0.000 0.259 150 D C 0.379 176.850 176.300 0.286 0.000 1.144 150 D CA -1.227 52.901 54.000 0.213 0.000 1.080 150 D CB 1.653 42.560 40.800 0.177 0.000 1.225 150 D HN -0.221 8.240 8.370 0.150 0.000 0.619 151 A N -1.869 121.110 122.820 0.265 0.000 1.917 151 A HA -0.274 nan 4.320 nan 0.000 0.219 151 A C 1.980 179.743 177.584 0.298 0.000 1.182 151 A CA 3.502 55.743 52.037 0.340 0.000 0.633 151 A CB -0.284 18.878 19.000 0.270 0.000 0.819 151 A HN 0.219 8.502 8.150 0.221 0.000 0.448 152 G N -2.546 106.382 108.800 0.213 0.000 2.440 152 G HA2 -0.319 nan 3.960 nan 0.000 0.218 152 G HA3 -0.319 nan 3.960 nan 0.000 0.218 152 G C 0.599 175.641 174.900 0.237 0.000 1.154 152 G CA 1.724 46.931 45.100 0.178 0.000 0.767 152 G HN -0.228 8.305 8.290 0.190 -0.129 0.552 153 Y N 2.683 123.086 120.300 0.173 0.000 2.114 153 Y HA -0.431 nan 4.550 nan 0.000 0.284 153 Y C 1.722 177.786 175.900 0.273 0.000 1.143 153 Y CA 3.825 62.040 58.100 0.191 0.000 1.135 153 Y CB 0.155 38.708 38.460 0.155 0.000 0.980 153 Y HN -0.730 7.977 8.280 0.380 -0.199 0.499 154 V N -0.379 119.744 119.914 0.347 0.000 2.287 154 V HA -0.580 nan 4.120 nan 0.000 0.248 154 V C 1.956 178.324 176.094 0.457 0.000 1.053 154 V CA 4.528 67.065 62.300 0.394 0.000 1.027 154 V CB -1.136 30.951 31.823 0.440 0.000 0.646 154 V HN -0.293 8.185 8.190 0.480 0.000 0.447 155 R N -1.849 118.887 120.500 0.394 0.000 2.073 155 R HA -0.409 nan 4.340 nan 0.000 0.234 155 R C 2.044 178.478 176.300 0.224 0.000 1.134 155 R CA 3.873 60.168 56.100 0.325 0.000 0.952 155 R CB -0.093 30.310 30.300 0.172 0.000 0.850 155 R HN 0.259 8.759 8.270 0.383 0.000 0.433 156 T N 1.594 116.231 114.554 0.139 0.000 2.737 156 T HA -0.271 nan 4.350 nan 0.000 0.265 156 T C 1.884 176.589 174.700 0.009 0.000 1.038 156 T CA 4.708 66.847 62.100 0.064 0.000 1.144 156 T CB -0.537 68.359 68.868 0.047 0.000 0.866 156 T HN -0.417 7.911 8.240 0.147 0.000 0.434 157 F N 2.894 122.725 119.950 -0.200 0.000 2.095 157 F HA -0.464 nan 4.527 nan 0.000 0.298 157 F C 1.361 177.063 175.800 -0.162 0.000 1.104 157 F CA 3.362 61.184 58.000 -0.296 0.000 1.232 157 F CB 0.296 38.946 39.000 -0.583 0.000 0.987 157 F HN 0.075 8.351 8.300 -0.040 0.000 0.475 158 F N -2.324 117.655 119.950 0.048 0.000 2.604 158 F HA -0.306 nan 4.527 nan 0.000 0.298 158 F C 1.797 177.572 175.800 -0.042 0.000 1.131 158 F CA 3.393 61.404 58.000 0.018 0.000 1.457 158 F CB -0.459 38.655 39.000 0.190 0.000 1.095 158 F HN -0.083 8.486 8.300 0.448 0.000 0.574 159 Q N -0.482 119.372 119.800 0.090 0.000 2.226 159 Q HA -0.398 nan 4.340 nan 0.000 0.204 159 Q C 2.129 178.080 176.000 -0.081 0.000 0.975 159 Q CA 3.193 59.015 55.803 0.032 0.000 0.866 159 Q CB -0.534 28.221 28.738 0.029 0.000 0.915 159 Q HN -0.260 8.041 8.270 0.103 0.030 0.440 160 R N -0.426 119.949 120.500 -0.208 0.000 2.148 160 R HA -0.214 nan 4.340 nan 0.000 0.227 160 R C 0.733 176.848 176.300 -0.309 0.000 1.103 160 R CA 2.877 58.786 56.100 -0.319 0.000 0.983 160 R CB 0.109 30.162 30.300 -0.412 0.000 0.874 160 R HN -0.459 7.633 8.270 -0.259 0.022 0.451 161 L N -3.481 117.680 121.223 -0.104 0.000 2.791 161 L HA 0.034 nan 4.340 nan 0.000 0.239 161 L C -1.182 175.899 176.870 0.352 0.000 1.203 161 L CA -1.080 53.908 54.840 0.247 0.000 1.002 161 L CB -0.754 41.483 42.059 0.297 0.000 1.295 161 L HN -0.716 7.299 8.230 -0.136 0.134 0.504 162 N N -0.566 118.241 118.700 0.178 0.000 2.974 162 N HA -0.411 nan 4.740 nan 0.000 0.298 162 N C -0.969 174.644 175.510 0.173 0.000 1.048 162 N CA 1.086 54.229 53.050 0.155 0.000 0.849 162 N CB -1.158 37.398 38.487 0.114 0.000 0.952 162 N HN -0.494 7.822 8.380 0.027 0.080 0.615 163 M N -0.207 119.515 119.600 0.203 0.000 2.238 163 M HA 0.237 nan 4.480 nan 0.000 0.350 163 M C -0.448 175.933 176.300 0.135 0.000 1.138 163 M CA -1.657 53.744 55.300 0.169 0.000 1.040 163 M CB 0.576 33.310 32.600 0.224 0.000 1.639 163 M HN -0.229 8.203 8.290 0.237 0.000 0.451 164 N N 3.750 122.507 118.700 0.094 0.000 2.476 164 N HA 0.132 nan 4.740 nan 0.000 0.287 164 N C 0.026 175.599 175.510 0.104 0.000 1.262 164 N CA -0.997 52.108 53.050 0.092 0.000 0.980 164 N CB 0.735 39.264 38.487 0.071 0.000 1.163 164 N HN 0.588 9.367 8.380 0.081 -0.351 0.592 165 D N -0.546 119.933 120.400 0.132 0.000 2.117 165 D HA -0.330 nan 4.640 nan 0.000 0.197 165 D C 2.425 178.829 176.300 0.172 0.000 0.987 165 D CA 4.465 58.606 54.000 0.235 0.000 0.829 165 D CB -0.343 40.575 40.800 0.197 0.000 0.961 165 D HN 0.417 8.848 8.370 0.101 0.000 0.460 166 R N 0.279 120.848 120.500 0.115 0.000 2.073 166 R HA -0.365 nan 4.340 nan 0.000 0.234 166 R C 2.055 178.436 176.300 0.134 0.000 1.134 166 R CA 3.245 59.415 56.100 0.117 0.000 0.952 166 R CB -0.148 30.210 30.300 0.096 0.000 0.850 166 R HN -0.493 7.911 8.270 0.097 -0.075 0.433 167 E N -0.187 120.058 120.200 0.075 0.000 2.051 167 E HA -0.384 nan 4.350 nan 0.000 0.192 167 E C 2.521 179.076 176.600 -0.076 0.000 0.991 167 E CA 3.271 59.686 56.400 0.025 0.000 0.799 167 E CB -0.131 29.579 29.700 0.017 0.000 0.748 167 E HN -0.187 8.573 8.360 0.072 -0.357 0.449 168 V N 0.579 120.386 119.914 -0.178 0.000 2.287 168 V HA -0.382 nan 4.120 nan 0.000 0.248 168 V C 2.094 178.013 176.094 -0.292 0.000 1.053 168 V CA 4.630 66.650 62.300 -0.466 0.000 1.027 168 V CB -0.881 30.677 31.823 -0.442 0.000 0.646 168 V HN 0.061 8.198 8.190 -0.089 0.000 0.447 169 V N -1.268 118.589 119.914 -0.095 0.000 2.358 169 V HA -0.412 nan 4.120 nan 0.000 0.246 169 V C 2.010 178.292 176.094 0.313 0.000 1.047 169 V CA 4.240 66.575 62.300 0.060 0.000 1.035 169 V CB -1.487 30.406 31.823 0.117 0.000 0.658 169 V HN -0.021 8.150 8.190 -0.032 0.000 0.452 170 A N 0.268 123.317 122.820 0.381 0.000 1.883 170 A HA -0.261 nan 4.320 nan 0.000 0.217 170 A C 2.348 180.192 177.584 0.434 0.000 1.186 170 A CA 3.270 55.567 52.037 0.434 0.000 0.624 170 A CB -0.728 18.442 19.000 0.282 0.000 0.822 170 A HN 0.067 8.410 8.150 0.321 0.000 0.444 171 L N -1.442 119.861 121.223 0.133 0.000 2.079 171 L HA -0.278 nan 4.340 nan 0.000 0.210 171 L C 2.468 179.274 176.870 -0.106 0.000 1.081 171 L CA 2.436 57.290 54.840 0.023 0.000 0.752 171 L CB -0.756 41.178 42.059 -0.207 0.000 0.896 171 L HN 0.106 8.354 8.230 0.030 0.000 0.433 172 M N -0.952 118.481 119.600 -0.278 0.000 2.460 172 M HA -0.194 nan 4.480 nan 0.000 0.263 172 M C 2.218 177.934 176.300 -0.973 0.000 1.071 172 M CA 1.820 56.754 55.300 -0.610 0.000 1.096 172 M CB -0.788 31.529 32.600 -0.471 0.000 1.408 172 M HN 0.068 8.235 8.290 -0.204 0.000 0.463 173 G N -1.621 106.840 108.800 -0.565 0.000 2.479 173 G HA2 -0.334 nan 3.960 nan 0.000 0.220 173 G HA3 -0.334 nan 3.960 nan 0.000 0.220 173 G C 0.422 174.932 174.900 -0.649 0.000 1.115 173 G CA 1.689 46.338 45.100 -0.753 0.000 0.757 173 G HN -0.025 8.081 8.290 -0.086 0.133 0.560 174 A N 1.845 124.400 122.820 -0.442 0.000 2.121 174 A HA -0.218 nan 4.320 nan 0.000 0.218 174 A C 1.463 178.851 177.584 -0.326 0.000 1.154 174 A CA 2.024 53.839 52.037 -0.369 0.000 0.679 174 A CB -0.626 18.296 19.000 -0.130 0.000 0.795 174 A HN -0.385 7.575 8.150 -0.258 0.035 0.458 175 H N -1.706 117.019 119.070 -0.576 0.000 2.567 175 H HA -0.241 nan 4.556 nan 0.000 0.276 175 H C 0.171 175.326 175.328 -0.289 0.000 1.016 175 H CA 0.437 56.228 56.048 -0.429 0.000 1.186 175 H CB -0.331 29.142 29.762 -0.482 0.000 1.351 175 H HN -0.040 7.600 8.280 -0.816 0.150 0.605 176 A N -2.171 120.499 122.820 -0.250 0.000 2.070 176 A HA -0.171 nan 4.320 nan 0.000 0.220 176 A C 0.080 177.574 177.584 -0.151 0.000 1.159 176 A CA 1.156 53.089 52.037 -0.175 0.000 0.656 176 A CB 0.316 19.149 19.000 -0.278 0.000 0.800 176 A HN -0.579 7.142 8.150 -0.454 0.157 0.453 177 L N -3.023 118.117 121.223 -0.139 0.000 2.357 177 L HA -0.068 nan 4.340 nan 0.000 0.273 177 L C 0.999 177.848 176.870 -0.035 0.000 1.080 177 L CA -0.204 54.593 54.840 -0.073 0.000 0.803 177 L CB 0.489 42.522 42.059 -0.042 0.000 1.174 177 L HN -0.617 7.353 8.230 -0.161 0.164 0.443 178 G N 3.110 111.897 108.800 -0.023 0.000 2.566 178 G HA2 -0.410 nan 3.960 nan 0.000 0.280 178 G HA3 -0.410 nan 3.960 nan 0.000 0.280 178 G C -2.433 172.428 174.900 -0.065 0.000 1.225 178 G CA 0.821 45.913 45.100 -0.013 0.000 0.966 178 G HN 0.785 8.945 8.290 -0.023 0.116 0.560 179 K N -1.866 118.470 120.400 -0.108 0.000 2.607 179 K HA 0.441 nan 4.320 nan 0.000 0.287 179 K C -1.846 174.553 176.600 -0.335 0.000 0.996 179 K CA -1.598 54.554 56.287 -0.226 0.000 0.876 179 K CB 2.815 35.142 32.500 -0.289 0.000 1.496 179 K HN -0.334 7.894 8.250 -0.037 0.000 0.415 180 T N -2.307 112.088 114.554 -0.266 0.000 2.909 180 T HA 0.389 nan 4.350 nan 0.000 0.289 180 T C -0.294 174.231 174.700 -0.292 0.000 1.005 180 T CA -1.275 60.724 62.100 -0.169 0.000 1.084 180 T CB 0.948 69.811 68.868 -0.008 0.000 0.975 180 T HN 0.434 8.560 8.240 -0.190 0.000 0.509 181 H N 2.798 121.891 119.070 0.038 0.000 2.589 181 H HA 0.434 nan 4.556 nan 0.000 0.335 181 H C 0.017 175.359 175.328 0.025 0.000 1.019 181 H CA -1.046 55.013 56.048 0.017 0.000 1.213 181 H CB 1.451 31.212 29.762 -0.001 0.000 1.472 181 H HN 0.422 8.814 8.280 0.187 0.000 0.508 182 L N 6.232 127.513 121.223 0.096 0.000 2.042 182 L HA -0.392 nan 4.340 nan 0.000 0.210 182 L C 0.900 177.790 176.870 0.033 0.000 1.076 182 L CA 4.089 58.952 54.840 0.038 0.000 0.749 182 L CB 0.279 42.341 42.059 0.005 0.000 0.893 182 L HN 0.187 8.777 8.230 0.072 -0.317 0.432 183 K N -2.596 117.834 120.400 0.049 0.000 2.365 183 K HA -0.254 nan 4.320 nan 0.000 0.199 183 K C 0.819 177.439 176.600 0.033 0.000 1.045 183 K CA 2.384 58.689 56.287 0.029 0.000 0.962 183 K CB -0.415 32.099 32.500 0.023 0.000 0.759 183 K HN 0.258 8.548 8.250 0.067 0.000 0.469 184 N N -2.737 116.001 118.700 0.063 0.000 2.368 184 N HA 0.007 nan 4.740 nan 0.000 0.178 184 N C 0.566 176.124 175.510 0.079 0.000 1.021 184 N CA 2.051 55.135 53.050 0.057 0.000 0.875 184 N CB 0.978 39.502 38.487 0.063 0.000 1.020 184 N HN -0.445 7.855 8.380 0.105 0.142 0.433 185 S N -4.427 111.338 115.700 0.109 0.000 2.687 185 S HA 0.180 nan 4.470 nan 0.000 0.247 185 S C 0.625 175.250 174.600 0.042 0.000 1.050 185 S CA -0.419 57.866 58.200 0.143 0.000 1.063 185 S CB 2.745 66.105 63.200 0.266 0.000 1.039 185 S HN -0.324 8.059 8.310 0.121 0.000 0.580 186 G N 1.398 110.157 108.800 -0.069 0.000 2.143 186 G HA2 -0.317 nan 3.960 nan 0.000 0.249 186 G HA3 -0.317 nan 3.960 nan 0.000 0.249 186 G C -1.514 173.028 174.900 -0.597 0.000 0.981 186 G CA 0.652 45.577 45.100 -0.292 0.000 0.665 186 G HN 0.017 8.199 8.290 -0.006 0.103 0.528 187 Y N -2.425 117.880 120.300 0.009 0.000 2.536 187 Y HA 0.280 nan 4.550 nan 0.000 0.347 187 Y C -1.736 174.156 175.900 -0.014 0.000 1.000 187 Y CA -1.867 56.231 58.100 -0.004 0.000 1.051 187 Y CB 2.771 41.228 38.460 -0.006 0.000 1.259 187 Y HN -0.872 7.381 8.280 0.048 0.056 0.468 188 E N 1.112 121.388 120.200 0.127 0.000 2.275 188 E HA 0.270 nan 4.350 nan 0.000 0.270 188 E C -1.261 175.360 176.600 0.035 0.000 0.882 188 E CA -1.510 54.918 56.400 0.046 0.000 0.758 188 E CB 3.565 33.278 29.700 0.021 0.000 1.195 188 E HN 0.237 9.011 8.360 0.165 -0.315 0.419 189 G N 4.066 112.855 108.800 -0.019 0.000 2.406 189 G HA2 -0.160 nan 3.960 nan 0.000 0.680 189 G HA3 -0.160 nan 3.960 nan 0.000 0.680 189 G C -3.249 171.639 174.900 -0.020 0.000 1.338 189 G CA -0.659 44.444 45.100 0.005 0.000 0.941 189 G HN -0.239 8.004 8.290 -0.077 0.000 0.633 190 P HA 0.500 nan 4.420 nan 0.000 0.280 190 P C -0.402 176.922 177.300 0.041 0.000 1.272 190 P CA -1.103 61.996 63.100 -0.001 0.000 0.819 190 P CB 1.323 33.028 31.700 0.008 0.000 1.122 191 G N -2.882 105.896 108.800 -0.038 0.000 3.126 191 G HA2 0.007 nan 3.960 nan 0.000 0.224 191 G HA3 0.007 nan 3.960 nan 0.000 0.224 191 G C -1.682 173.018 174.900 -0.334 0.000 1.142 191 G CA -0.508 44.571 45.100 -0.035 0.000 0.759 191 G HN 0.508 8.755 8.290 -0.071 0.000 0.550 192 G N -3.013 105.432 108.800 -0.593 0.000 2.349 192 G HA2 -0.052 nan 3.960 nan 0.000 0.294 192 G HA3 -0.052 nan 3.960 nan 0.000 0.294 192 G C -1.711 172.866 174.900 -0.538 0.000 1.380 192 G CA -0.048 44.421 45.100 -1.051 0.000 0.811 192 G HN -0.940 7.099 8.290 -0.316 0.062 0.519 193 A N -1.217 121.418 122.820 -0.308 0.000 1.898 193 A HA 0.001 nan 4.320 nan 0.000 0.214 193 A C 0.673 178.241 177.584 -0.027 0.000 1.183 193 A CA 1.598 53.629 52.037 -0.011 0.000 0.622 193 A CB 0.740 19.791 19.000 0.085 0.000 0.824 193 A HN 0.010 8.133 8.150 -0.378 -0.200 0.444 194 A N -1.054 121.733 122.820 -0.054 0.000 3.015 194 A HA 0.197 nan 4.320 nan 0.000 0.293 194 A C -0.954 176.604 177.584 -0.043 0.000 1.572 194 A CA -0.913 51.108 52.037 -0.026 0.000 1.274 194 A CB -1.579 17.413 19.000 -0.013 0.000 1.156 194 A HN -0.547 7.951 8.150 -0.086 -0.399 0.562 195 N N -0.221 118.459 118.700 -0.034 0.000 2.268 195 N HA -0.060 nan 4.740 nan 0.000 0.204 195 N C -0.776 174.726 175.510 -0.013 0.000 1.124 195 N CA 0.632 53.657 53.050 -0.041 0.000 0.838 195 N CB 0.135 38.592 38.487 -0.049 0.000 0.994 195 N HN -0.318 8.006 8.380 -0.021 0.044 0.489 196 N N -2.963 115.743 118.700 0.011 0.000 2.387 196 N HA 0.098 nan 4.740 nan 0.000 0.259 196 N C -1.740 173.801 175.510 0.051 0.000 1.369 196 N CA -0.860 52.209 53.050 0.032 0.000 0.867 196 N CB -0.654 37.859 38.487 0.043 0.000 1.341 196 N HN -0.042 8.306 8.380 0.014 0.041 0.495 197 V N -0.051 119.892 119.914 0.049 0.000 2.588 197 V HA 0.315 nan 4.120 nan 0.000 0.304 197 V C -1.808 174.347 176.094 0.103 0.000 1.042 197 V CA -0.720 61.632 62.300 0.087 0.000 0.877 197 V CB 2.105 33.976 31.823 0.080 0.000 0.996 197 V HN -0.788 7.416 8.190 0.023 0.000 0.425 198 F N 8.880 128.830 119.950 -0.000 0.000 2.438 198 F HA 0.101 nan 4.527 nan 0.000 0.360 198 F C -0.887 175.012 175.800 0.165 0.000 1.118 198 F CA 0.641 58.624 58.000 -0.028 0.000 1.164 198 F CB 0.377 39.255 39.000 -0.203 0.000 1.131 198 F HN 0.662 9.121 8.300 0.264 0.000 0.527 199 T N 2.978 117.530 114.554 -0.003 0.000 2.716 199 T HA 0.256 nan 4.350 nan 0.000 0.286 199 T C -1.024 173.782 174.700 0.177 0.000 1.052 199 T CA -2.016 60.218 62.100 0.223 0.000 1.024 199 T CB 2.678 71.608 68.868 0.103 0.000 1.349 199 T HN -0.230 7.845 8.240 -0.276 0.000 0.525 200 N N -2.119 116.701 118.700 0.200 0.000 2.322 200 N HA 0.024 nan 4.740 nan 0.000 0.216 200 N C 0.743 176.255 175.510 0.003 0.000 1.144 200 N CA -0.266 52.817 53.050 0.056 0.000 0.830 200 N CB -1.516 37.064 38.487 0.155 0.000 1.034 200 N HN 0.273 8.766 8.380 0.189 0.000 0.484 201 E N 1.358 121.529 120.200 -0.048 0.000 2.219 201 E HA -0.383 nan 4.350 nan 0.000 0.198 201 E C 0.895 177.429 176.600 -0.109 0.000 0.998 201 E CA 2.931 59.292 56.400 -0.066 0.000 0.818 201 E CB -0.302 29.346 29.700 -0.085 0.000 0.741 201 E HN -0.659 7.578 8.360 -0.039 0.100 0.477 202 F N -0.121 119.581 119.950 -0.414 0.000 2.126 202 F HA -0.400 nan 4.527 nan 0.000 0.299 202 F C 1.408 176.924 175.800 -0.474 0.000 1.096 202 F CA 3.445 61.134 58.000 -0.517 0.000 1.255 202 F CB -0.040 38.488 39.000 -0.786 0.000 0.997 202 F HN -0.159 8.007 8.300 -0.191 0.020 0.479 203 Y N -3.008 117.219 120.300 -0.122 0.000 2.220 203 Y HA -0.351 nan 4.550 nan 0.000 0.291 203 Y C 2.207 178.020 175.900 -0.145 0.000 1.129 203 Y CA 3.725 61.718 58.100 -0.177 0.000 1.161 203 Y CB -0.522 37.887 38.460 -0.085 0.000 0.997 203 Y HN -0.661 7.367 8.280 -0.399 0.012 0.522 204 L N -1.159 120.093 121.223 0.048 0.000 2.046 204 L HA -0.536 nan 4.340 nan 0.000 0.208 204 L C 2.165 179.046 176.870 0.018 0.000 1.077 204 L CA 3.107 57.964 54.840 0.028 0.000 0.747 204 L CB -0.607 41.468 42.059 0.026 0.000 0.896 204 L HN -0.638 7.631 8.230 0.066 0.000 0.432 205 N N -0.785 117.915 118.700 0.001 0.000 2.171 205 N HA -0.224 nan 4.740 nan 0.000 0.184 205 N C 2.386 178.070 175.510 0.290 0.000 1.021 205 N CA 2.876 55.997 53.050 0.119 0.000 0.854 205 N CB -0.456 38.102 38.487 0.119 0.000 0.994 205 N HN -0.102 8.246 8.380 -0.055 0.000 0.426 206 L N 0.382 121.618 121.223 0.021 0.000 2.012 206 L HA -0.255 nan 4.340 nan 0.000 0.210 206 L C 2.225 179.170 176.870 0.126 0.000 1.073 206 L CA 3.266 58.086 54.840 -0.033 0.000 0.748 206 L CB -0.161 41.600 42.059 -0.495 0.000 0.891 206 L HN -0.217 7.886 8.230 -0.211 0.000 0.431 207 L N -2.549 118.695 121.223 0.035 0.000 2.240 207 L HA -0.294 nan 4.340 nan 0.000 0.211 207 L C 1.358 178.256 176.870 0.046 0.000 1.106 207 L CA 2.427 57.284 54.840 0.028 0.000 0.793 207 L CB -0.188 41.871 42.059 0.000 0.000 0.927 207 L HN -0.240 7.986 8.230 -0.008 0.000 0.446 208 N N -4.229 114.500 118.700 0.049 0.000 2.250 208 N HA 0.041 nan 4.740 nan 0.000 0.190 208 N C -0.226 175.242 175.510 -0.071 0.000 1.116 208 N CA 0.323 53.373 53.050 -0.001 0.000 0.881 208 N CB 1.306 39.792 38.487 -0.001 0.000 1.006 208 N HN -0.285 8.137 8.380 0.070 0.000 0.491 209 E N 0.121 120.235 120.200 -0.143 0.000 2.318 209 E HA 0.042 nan 4.350 nan 0.000 0.265 209 E C -0.974 175.266 176.600 -0.600 0.000 1.069 209 E CA -0.517 55.590 56.400 -0.488 0.000 0.893 209 E CB 1.127 30.218 29.700 -1.015 0.000 1.076 209 E HN -0.640 7.731 8.360 0.018 0.000 0.414 210 D N 2.326 122.411 120.400 -0.524 0.000 2.411 210 D HA 0.057 nan 4.640 nan 0.000 0.225 210 D C -1.088 175.023 176.300 -0.315 0.000 1.156 210 D CA -1.128 52.697 54.000 -0.291 0.000 0.874 210 D CB -0.255 40.442 40.800 -0.171 0.000 1.034 210 D HN 0.141 8.217 8.370 -0.491 0.000 0.502 211 W N 2.321 123.704 121.300 0.138 0.000 2.315 211 W HA 0.151 nan 4.660 nan 0.000 0.316 211 W C -0.442 176.247 176.519 0.283 0.000 1.211 211 W CA -1.178 56.297 57.345 0.216 0.000 1.201 211 W CB 1.414 31.024 29.460 0.250 0.000 1.184 211 W HN -0.358 7.887 8.180 0.109 0.000 0.544 212 K N 2.292 122.978 120.400 0.478 0.000 2.413 212 K HA 0.292 nan 4.320 nan 0.000 0.257 212 K C -1.363 175.243 176.600 0.009 0.000 0.946 212 K CA -1.381 55.047 56.287 0.234 0.000 0.823 212 K CB 3.097 35.657 32.500 0.100 0.000 1.109 212 K HN 0.685 9.140 8.250 0.525 0.109 0.427 213 L N 6.531 127.528 121.223 -0.378 0.000 2.407 213 L HA 0.099 nan 4.340 nan 0.000 0.282 213 L C -0.714 175.913 176.870 -0.405 0.000 1.110 213 L CA 0.499 54.832 54.840 -0.844 0.000 0.863 213 L CB 0.097 41.441 42.059 -1.192 0.000 1.207 213 L HN 0.432 8.522 8.230 -0.233 0.000 0.454 214 E N 7.097 127.113 120.200 -0.306 0.000 2.339 214 E HA 0.395 nan 4.350 nan 0.000 0.262 214 E C -2.162 174.348 176.600 -0.150 0.000 0.934 214 E CA -2.007 54.290 56.400 -0.171 0.000 0.802 214 E CB 3.652 33.299 29.700 -0.089 0.000 1.275 214 E HN 0.531 8.687 8.360 -0.340 0.000 0.427 215 K N 0.488 120.826 120.400 -0.103 0.000 2.274 215 K HA 0.318 nan 4.320 nan 0.000 0.262 215 K C -0.972 175.589 176.600 -0.065 0.000 0.961 215 K CA -1.075 55.160 56.287 -0.087 0.000 0.833 215 K CB 1.393 33.844 32.500 -0.081 0.000 1.102 215 K HN 0.045 8.240 8.250 -0.091 0.000 0.436 216 N N 7.103 125.765 118.700 -0.064 0.000 2.364 216 N HA 0.094 nan 4.740 nan 0.000 0.264 216 N C 0.779 176.251 175.510 -0.064 0.000 1.263 216 N CA -0.716 52.301 53.050 -0.054 0.000 0.959 216 N CB 0.706 39.164 38.487 -0.049 0.000 1.204 216 N HN 0.532 8.869 8.380 -0.072 0.000 0.550 217 D N -1.675 118.693 120.400 -0.054 0.000 2.309 217 D HA -0.214 nan 4.640 nan 0.000 0.212 217 D C -0.003 176.259 176.300 -0.064 0.000 0.968 217 D CA 2.980 56.950 54.000 -0.051 0.000 0.882 217 D CB -0.520 40.258 40.800 -0.036 0.000 0.918 217 D HN 0.546 8.890 8.370 -0.043 0.000 0.503 218 A N -2.451 120.313 122.820 -0.093 0.000 2.307 218 A HA 0.003 nan 4.320 nan 0.000 0.218 218 A C -0.261 177.253 177.584 -0.117 0.000 1.228 218 A CA -0.320 51.651 52.037 -0.110 0.000 0.857 218 A CB 0.364 19.271 19.000 -0.156 0.000 0.897 218 A HN -0.483 7.774 8.150 -0.107 -0.171 0.495 219 N N -4.018 114.620 118.700 -0.102 0.000 2.776 219 N HA -0.451 nan 4.740 nan 0.000 0.250 219 N C -1.649 173.798 175.510 -0.106 0.000 1.112 219 N CA 1.380 54.377 53.050 -0.090 0.000 0.733 219 N CB -0.935 37.510 38.487 -0.070 0.000 1.097 219 N HN 0.166 8.319 8.380 -0.094 0.171 0.558 220 N N -0.725 117.883 118.700 -0.152 0.000 2.405 220 N HA 0.209 nan 4.740 nan 0.000 0.299 220 N C -1.436 174.025 175.510 -0.081 0.000 1.075 220 N CA -0.398 52.559 53.050 -0.155 0.000 0.884 220 N CB 2.342 40.597 38.487 -0.386 0.000 1.194 220 N HN -0.361 8.177 8.380 -0.174 -0.262 0.491 221 E N 0.928 121.109 120.200 -0.032 0.000 2.331 221 E HA 0.200 nan 4.350 nan 0.000 0.272 221 E C -1.302 175.305 176.600 0.011 0.000 1.036 221 E CA 0.468 56.825 56.400 -0.072 0.000 0.864 221 E CB 0.878 30.491 29.700 -0.144 0.000 1.035 221 E HN 0.439 8.788 8.360 -0.018 0.000 0.408 222 Q N -0.939 118.810 119.800 -0.085 0.000 2.462 222 Q HA 0.622 nan 4.340 nan 0.000 0.285 222 Q C -1.539 174.340 176.000 -0.201 0.000 1.035 222 Q CA -2.135 53.648 55.803 -0.033 0.000 0.799 222 Q CB 3.699 32.537 28.738 0.167 0.000 1.452 222 Q HN 0.473 8.650 8.270 -0.155 0.000 0.404 223 W N -0.039 121.224 121.300 -0.061 0.000 2.335 223 W HA 0.076 nan 4.660 nan 0.000 0.306 223 W C -0.658 175.974 176.519 0.188 0.000 1.216 223 W CA 0.124 57.446 57.345 -0.040 0.000 1.237 223 W CB 0.596 29.881 29.460 -0.291 0.000 1.243 223 W HN 0.408 8.733 8.180 0.241 0.000 0.493 224 D N 4.407 125.069 120.400 0.437 0.000 2.350 224 D HA 0.757 nan 4.640 nan 0.000 0.245 224 D C -1.079 175.430 176.300 0.349 0.000 1.036 224 D CA -0.971 53.264 54.000 0.392 0.000 0.848 224 D CB 3.605 44.504 40.800 0.165 0.000 1.307 224 D HN 0.621 9.072 8.370 0.311 0.105 0.469 225 S N 1.010 116.805 115.700 0.157 0.000 2.621 225 S HA 0.580 nan 4.470 nan 0.000 0.302 225 S C 1.193 175.672 174.600 -0.201 0.000 1.093 225 S CA -1.893 56.179 58.200 -0.213 0.000 1.017 225 S CB 2.668 65.471 63.200 -0.662 0.000 1.077 225 S HN 0.339 8.799 8.310 0.249 0.000 0.517 226 K N 4.656 124.915 120.400 -0.234 0.000 2.113 226 K HA -0.289 nan 4.320 nan 0.000 0.208 226 K C 1.542 177.985 176.600 -0.261 0.000 1.047 226 K CA 3.028 59.197 56.287 -0.197 0.000 0.928 226 K CB -0.381 32.014 32.500 -0.175 0.000 0.716 226 K HN 0.789 8.888 8.250 -0.251 0.000 0.446 227 S N -3.580 111.869 115.700 -0.419 0.000 2.595 227 S HA -0.095 nan 4.470 nan 0.000 0.235 227 S C 0.442 174.659 174.600 -0.638 0.000 0.974 227 S CA 0.849 58.687 58.200 -0.604 0.000 0.942 227 S CB 0.038 62.630 63.200 -1.014 0.000 0.766 227 S HN -0.092 7.944 8.310 -0.438 0.011 0.536 228 G N -0.882 107.680 108.800 -0.396 0.000 2.141 228 G HA2 -0.292 nan 3.960 nan 0.000 0.231 228 G HA3 -0.292 nan 3.960 nan 0.000 0.231 228 G C -0.319 174.596 174.900 0.024 0.000 0.984 228 G CA 0.181 45.179 45.100 -0.169 0.000 0.660 228 G HN -0.262 7.654 8.290 -0.316 0.184 0.525 229 Y N -1.752 118.593 120.300 0.075 0.000 2.432 229 Y HA 0.334 nan 4.550 nan 0.000 0.322 229 Y C -1.429 174.664 175.900 0.320 0.000 1.246 229 Y CA -2.968 55.237 58.100 0.175 0.000 1.268 229 Y CB 1.247 39.846 38.460 0.231 0.000 1.276 229 Y HN -0.732 7.400 8.280 -0.248 0.000 0.499 230 M N -2.699 117.181 119.600 0.466 0.000 2.550 230 M HA 0.786 nan 4.480 nan 0.000 0.292 230 M C -1.543 174.823 176.300 0.110 0.000 1.221 230 M CA -0.978 54.520 55.300 0.330 0.000 0.873 230 M CB 4.157 36.870 32.600 0.187 0.000 1.727 230 M HN 0.362 8.880 8.290 0.380 0.000 0.459 231 M N 0.051 119.628 119.600 -0.038 0.000 2.395 231 M HA 0.434 nan 4.480 nan 0.000 0.307 231 M C -1.340 174.947 176.300 -0.021 0.000 1.091 231 M CA -1.915 53.277 55.300 -0.179 0.000 0.919 231 M CB 4.057 36.318 32.600 -0.565 0.000 1.662 231 M HN 0.860 9.091 8.290 0.087 0.111 0.440 232 L N 2.462 123.640 121.223 -0.075 0.000 2.467 232 L HA 0.073 nan 4.340 nan 0.000 0.270 232 L C -0.840 176.072 176.870 0.070 0.000 1.205 232 L CA -0.838 53.923 54.840 -0.132 0.000 0.828 232 L CB -1.133 40.785 42.059 -0.235 0.000 1.101 232 L HN 0.208 8.690 8.230 -0.090 -0.305 0.479 233 P HA -0.314 nan 4.420 nan 0.000 0.216 233 P C 1.152 178.558 177.300 0.176 0.000 1.157 233 P CA 3.184 66.431 63.100 0.245 0.000 0.880 233 P CB 0.026 31.828 31.700 0.170 0.000 0.791 234 T N -6.020 108.600 114.554 0.109 0.000 2.915 234 T HA -0.278 nan 4.350 nan 0.000 0.269 234 T C 1.347 176.118 174.700 0.118 0.000 1.071 234 T CA 3.580 65.763 62.100 0.138 0.000 1.132 234 T CB -0.882 68.078 68.868 0.155 0.000 0.878 234 T HN -0.236 8.034 8.240 0.051 0.000 0.479 235 D N 1.526 121.988 120.400 0.104 0.000 2.097 235 D HA -0.165 nan 4.640 nan 0.000 0.197 235 D C 1.840 178.099 176.300 -0.069 0.000 0.984 235 D CA 2.941 57.006 54.000 0.108 0.000 0.826 235 D CB -0.486 40.384 40.800 0.116 0.000 0.973 235 D HN -0.715 7.589 8.370 0.083 0.116 0.460 236 Y N 1.263 121.401 120.300 -0.269 0.000 2.352 236 Y HA -0.333 nan 4.550 nan 0.000 0.292 236 Y C 1.800 177.530 175.900 -0.284 0.000 1.136 236 Y CA 2.807 60.615 58.100 -0.488 0.000 1.227 236 Y CB 0.264 38.194 38.460 -0.883 0.000 0.991 236 Y HN -0.237 8.070 8.280 0.045 0.000 0.545 237 S N 0.786 116.476 115.700 -0.017 0.000 2.400 237 S HA -0.476 nan 4.470 nan 0.000 0.234 237 S C 1.502 176.116 174.600 0.023 0.000 1.049 237 S CA 3.725 61.952 58.200 0.045 0.000 1.039 237 S CB -0.360 62.933 63.200 0.155 0.000 0.856 237 S HN -0.208 8.144 8.310 0.083 0.008 0.465 238 L N -2.639 118.540 121.223 -0.074 0.000 2.201 238 L HA -0.234 nan 4.340 nan 0.000 0.212 238 L C 0.787 177.611 176.870 -0.077 0.000 1.105 238 L CA 2.366 57.168 54.840 -0.064 0.000 0.775 238 L CB 0.038 42.022 42.059 -0.125 0.000 0.913 238 L HN -0.725 7.405 8.230 -0.112 0.032 0.440 239 I N -8.751 111.655 120.570 -0.273 0.000 3.860 239 I HA -0.003 nan 4.170 nan 0.000 0.319 239 I C 1.112 177.087 176.117 -0.237 0.000 1.279 239 I CA 1.003 62.134 61.300 -0.282 0.000 1.220 239 I CB 0.314 38.054 38.000 -0.433 0.000 1.027 239 I HN -0.476 7.466 8.210 -0.422 0.015 0.428 240 Q N -0.168 119.508 119.800 -0.207 0.000 2.331 240 Q HA -0.125 nan 4.340 nan 0.000 0.203 240 Q C 0.193 176.187 176.000 -0.010 0.000 0.944 240 Q CA 1.429 57.179 55.803 -0.088 0.000 0.892 240 Q CB 0.489 29.215 28.738 -0.021 0.000 0.983 240 Q HN -0.539 7.436 8.270 -0.233 0.154 0.482 241 D N -0.279 120.141 120.400 0.033 0.000 2.198 241 D HA 0.358 nan 4.640 nan 0.000 0.245 241 D C -1.164 175.129 176.300 -0.012 0.000 1.079 241 D CA -3.055 50.951 54.000 0.011 0.000 0.854 241 D CB 2.623 43.428 40.800 0.007 0.000 1.148 241 D HN -0.670 7.739 8.370 0.066 0.000 0.456 242 P HA -0.065 nan 4.420 nan 0.000 0.219 242 P C 1.342 178.619 177.300 -0.039 0.000 1.150 242 P CA 1.953 65.032 63.100 -0.035 0.000 0.814 242 P CB 0.628 32.306 31.700 -0.036 0.000 0.787 243 K N -0.682 119.672 120.400 -0.078 0.000 2.025 243 K HA -0.252 nan 4.320 nan 0.000 0.207 243 K C 2.918 179.535 176.600 0.028 0.000 1.049 243 K CA 3.141 59.386 56.287 -0.070 0.000 0.933 243 K CB -0.337 32.073 32.500 -0.149 0.000 0.714 243 K HN -0.677 7.600 8.250 -0.118 -0.097 0.438 244 Y N -1.261 119.020 120.300 -0.031 0.000 2.128 244 Y HA -0.306 nan 4.550 nan 0.000 0.284 244 Y C 2.310 178.175 175.900 -0.059 0.000 1.154 244 Y CA 1.100 59.180 58.100 -0.033 0.000 1.149 244 Y CB -0.583 37.869 38.460 -0.013 0.000 0.976 244 Y HN -0.463 8.072 8.280 -0.089 -0.308 0.505 245 L N -1.056 120.226 121.223 0.099 0.000 2.042 245 L HA -0.428 nan 4.340 nan 0.000 0.210 245 L C 1.575 178.424 176.870 -0.034 0.000 1.076 245 L CA 3.178 58.020 54.840 0.002 0.000 0.749 245 L CB -0.450 41.592 42.059 -0.028 0.000 0.893 245 L HN 0.117 8.411 8.230 0.107 0.000 0.432 246 S N -0.599 115.079 115.700 -0.037 0.000 2.423 246 S HA -0.271 nan 4.470 nan 0.000 0.231 246 S C 2.163 176.683 174.600 -0.133 0.000 1.014 246 S CA 3.429 61.586 58.200 -0.072 0.000 0.965 246 S CB -0.753 62.411 63.200 -0.060 0.000 0.785 246 S HN -0.387 7.911 8.310 -0.019 0.000 0.495 247 I N 1.625 122.108 120.570 -0.145 0.000 2.353 247 I HA -0.336 nan 4.170 nan 0.000 0.248 247 I C 1.223 177.068 176.117 -0.454 0.000 1.119 247 I CA 3.494 64.594 61.300 -0.332 0.000 1.417 247 I CB -0.241 37.617 38.000 -0.236 0.000 1.078 247 I HN -0.804 7.268 8.210 -0.064 0.100 0.421 248 V N 1.198 120.991 119.914 -0.202 0.000 2.282 248 V HA -0.591 nan 4.120 nan 0.000 0.249 248 V C 1.945 177.949 176.094 -0.150 0.000 1.057 248 V CA 5.166 67.404 62.300 -0.102 0.000 1.032 248 V CB -1.188 30.654 31.823 0.032 0.000 0.645 248 V HN 0.193 8.324 8.190 -0.098 0.000 0.447 249 K N -1.995 118.327 120.400 -0.129 0.000 2.097 249 K HA -0.395 nan 4.320 nan 0.000 0.206 249 K C 2.082 178.604 176.600 -0.130 0.000 1.049 249 K CA 3.619 59.846 56.287 -0.101 0.000 0.933 249 K CB -0.380 32.073 32.500 -0.078 0.000 0.717 249 K HN -0.070 8.110 8.250 -0.117 0.000 0.442 250 E N -0.126 119.943 120.200 -0.217 0.000 2.077 250 E HA -0.311 nan 4.350 nan 0.000 0.193 250 E C 2.576 179.097 176.600 -0.131 0.000 0.989 250 E CA 3.017 59.291 56.400 -0.209 0.000 0.800 250 E CB 0.014 29.522 29.700 -0.318 0.000 0.746 250 E HN -0.531 7.603 8.360 -0.257 0.073 0.452 251 Y N -2.815 117.326 120.300 -0.264 0.000 2.395 251 Y HA -0.164 nan 4.550 nan 0.000 0.293 251 Y C 2.279 178.017 175.900 -0.270 0.000 1.123 251 Y CA 0.291 58.165 58.100 -0.377 0.000 1.227 251 Y CB -0.553 37.304 38.460 -1.005 0.000 1.012 251 Y HN -0.346 7.595 8.280 -0.566 0.000 0.552 252 A N -0.695 122.096 122.820 -0.047 0.000 2.015 252 A HA -0.146 nan 4.320 nan 0.000 0.219 252 A C 1.027 178.627 177.584 0.027 0.000 1.163 252 A CA 2.222 54.284 52.037 0.041 0.000 0.646 252 A CB -0.248 18.778 19.000 0.044 0.000 0.806 252 A HN -0.169 7.910 8.150 -0.118 0.000 0.448 253 N N -3.845 114.861 118.700 0.009 0.000 2.280 253 N HA 0.019 nan 4.740 nan 0.000 0.192 253 N C -1.379 174.147 175.510 0.027 0.000 1.109 253 N CA 0.579 53.636 53.050 0.012 0.000 0.855 253 N CB 1.051 39.535 38.487 -0.005 0.000 0.974 253 N HN -0.602 7.756 8.380 -0.013 0.014 0.482 254 D N -0.276 120.159 120.400 0.058 0.000 2.337 254 D HA 0.225 nan 4.640 nan 0.000 0.238 254 D C -0.252 176.108 176.300 0.101 0.000 1.331 254 D CA -0.263 53.778 54.000 0.069 0.000 0.967 254 D CB 0.494 41.345 40.800 0.084 0.000 1.382 254 D HN -0.920 7.377 8.370 0.073 0.116 0.549 255 Q N 3.648 123.471 119.800 0.039 0.000 2.167 255 Q HA -0.359 nan 4.340 nan 0.000 0.202 255 Q C 1.260 177.207 176.000 -0.089 0.000 0.970 255 Q CA 3.099 58.908 55.803 0.009 0.000 0.855 255 Q CB -0.027 28.638 28.738 -0.122 0.000 0.911 255 Q HN 0.309 8.585 8.270 0.010 0.000 0.438 256 D N 0.796 121.145 120.400 -0.084 0.000 2.117 256 D HA -0.259 nan 4.640 nan 0.000 0.198 256 D C 1.838 178.183 176.300 0.074 0.000 0.982 256 D CA 3.202 57.175 54.000 -0.044 0.000 0.828 256 D CB -0.063 40.722 40.800 -0.025 0.000 0.967 256 D HN -0.076 8.307 8.370 -0.062 -0.050 0.464 257 K N -0.029 120.439 120.400 0.114 0.000 2.057 257 K HA -0.249 nan 4.320 nan 0.000 0.207 257 K C 1.921 178.625 176.600 0.173 0.000 1.049 257 K CA 2.303 58.692 56.287 0.170 0.000 0.931 257 K CB -0.463 32.170 32.500 0.221 0.000 0.714 257 K HN -0.578 8.044 8.250 0.100 -0.312 0.440 258 F N 1.281 121.212 119.950 -0.032 0.000 2.065 258 F HA -0.402 nan 4.527 nan 0.000 0.298 258 F C 1.711 177.568 175.800 0.095 0.000 1.112 258 F CA 2.553 60.348 58.000 -0.341 0.000 1.212 258 F CB -0.320 38.551 39.000 -0.214 0.000 0.975 258 F HN -0.494 7.976 8.300 0.283 0.000 0.476 259 F N -1.699 118.044 119.950 -0.346 0.000 2.091 259 F HA -0.524 nan 4.527 nan 0.000 0.299 259 F C 2.266 177.958 175.800 -0.181 0.000 1.103 259 F CA 3.016 60.818 58.000 -0.330 0.000 1.228 259 F CB -0.832 38.090 39.000 -0.130 0.000 0.984 259 F HN 0.110 8.609 8.300 0.331 0.000 0.477 260 K N -1.118 119.342 120.400 0.099 0.000 2.057 260 K HA -0.393 nan 4.320 nan 0.000 0.207 260 K C 2.389 179.004 176.600 0.026 0.000 1.049 260 K CA 3.690 60.010 56.287 0.055 0.000 0.931 260 K CB -0.266 32.276 32.500 0.070 0.000 0.714 260 K HN -0.327 8.009 8.250 0.144 0.000 0.440 261 D N -0.335 120.083 120.400 0.030 0.000 2.178 261 D HA -0.182 nan 4.640 nan 0.000 0.202 261 D C 2.170 178.475 176.300 0.008 0.000 0.974 261 D CA 3.040 57.067 54.000 0.046 0.000 0.841 261 D CB -0.402 40.478 40.800 0.134 0.000 0.953 261 D HN -0.188 8.204 8.370 0.036 0.000 0.478 262 F N 1.315 121.136 119.950 -0.214 0.000 2.102 262 F HA -0.359 nan 4.527 nan 0.000 0.298 262 F C 1.422 177.150 175.800 -0.120 0.000 1.105 262 F CA 3.284 61.156 58.000 -0.213 0.000 1.239 262 F CB 0.560 39.269 39.000 -0.485 0.000 0.991 262 F HN 0.207 8.457 8.300 -0.084 0.000 0.474 263 S N -0.485 115.185 115.700 -0.050 0.000 2.359 263 S HA -0.443 nan 4.470 nan 0.000 0.223 263 S C 2.401 176.959 174.600 -0.070 0.000 1.039 263 S CA 4.095 62.263 58.200 -0.053 0.000 1.042 263 S CB -0.377 62.807 63.200 -0.027 0.000 0.915 263 S HN -0.225 8.088 8.310 0.005 0.000 0.439 264 K N 0.182 120.547 120.400 -0.059 0.000 2.057 264 K HA -0.287 nan 4.320 nan 0.000 0.207 264 K C 2.214 178.772 176.600 -0.070 0.000 1.049 264 K CA 3.163 59.419 56.287 -0.051 0.000 0.931 264 K CB -0.067 32.419 32.500 -0.023 0.000 0.714 264 K HN -0.636 7.589 8.250 -0.041 0.000 0.440 265 A N -0.957 121.803 122.820 -0.100 0.000 1.968 265 A HA -0.098 nan 4.320 nan 0.000 0.217 265 A C 1.995 179.513 177.584 -0.111 0.000 1.169 265 A CA 2.743 54.722 52.037 -0.095 0.000 0.638 265 A CB -0.674 18.271 19.000 -0.091 0.000 0.812 265 A HN -0.253 7.831 8.150 -0.109 0.000 0.446 266 F N -0.093 119.585 119.950 -0.452 0.000 2.206 266 F HA -0.287 nan 4.527 nan 0.000 0.298 266 F C 1.303 177.005 175.800 -0.165 0.000 1.090 266 F CA 2.318 60.069 58.000 -0.415 0.000 1.323 266 F CB 0.512 39.086 39.000 -0.711 0.000 1.028 266 F HN 0.436 8.447 8.300 -0.310 0.103 0.492 267 E N -0.109 120.036 120.200 -0.091 0.000 2.077 267 E HA -0.485 nan 4.350 nan 0.000 0.193 267 E C 1.914 178.433 176.600 -0.134 0.000 0.989 267 E CA 3.324 59.654 56.400 -0.116 0.000 0.800 267 E CB -0.164 29.492 29.700 -0.073 0.000 0.746 267 E HN -0.210 8.124 8.360 -0.043 0.000 0.452 268 K N -0.759 119.579 120.400 -0.104 0.000 2.063 268 K HA -0.319 nan 4.320 nan 0.000 0.208 268 K C 2.366 178.902 176.600 -0.106 0.000 1.048 268 K CA 2.996 59.228 56.287 -0.092 0.000 0.928 268 K CB -0.038 32.431 32.500 -0.052 0.000 0.713 268 K HN -0.581 7.615 8.250 -0.089 0.000 0.442 269 L N -1.100 120.076 121.223 -0.078 0.000 2.013 269 L HA -0.303 nan 4.340 nan 0.000 0.212 269 L C 1.788 178.595 176.870 -0.105 0.000 1.073 269 L CA 2.984 57.807 54.840 -0.028 0.000 0.753 269 L CB -0.111 41.981 42.059 0.055 0.000 0.890 269 L HN -0.251 7.937 8.230 -0.070 0.000 0.432 270 L N -4.829 116.278 121.223 -0.192 0.000 2.376 270 L HA -0.236 nan 4.340 nan 0.000 0.219 270 L C 1.731 178.534 176.870 -0.112 0.000 1.133 270 L CA 2.253 56.995 54.840 -0.163 0.000 0.816 270 L CB 0.044 41.977 42.059 -0.211 0.000 0.933 270 L HN -0.415 7.660 8.230 -0.259 0.000 0.449 271 E N -2.696 117.428 120.200 -0.127 0.000 2.489 271 E HA 0.019 nan 4.350 nan 0.000 0.204 271 E C -0.181 176.297 176.600 -0.204 0.000 1.006 271 E CA -0.215 56.146 56.400 -0.065 0.000 0.936 271 E CB 0.806 30.517 29.700 0.019 0.000 1.002 271 E HN -0.579 7.539 8.360 -0.146 0.155 0.488 272 D N 1.056 121.210 120.400 -0.409 0.000 2.533 272 D HA -0.215 nan 4.640 nan 0.000 0.236 272 D C 0.421 176.086 176.300 -1.058 0.000 1.137 272 D CA 2.356 55.807 54.000 -0.914 0.000 0.867 272 D CB 0.035 40.031 40.800 -1.340 0.000 1.170 272 D HN -0.606 7.569 8.370 -0.325 0.000 0.474 273 G N 1.531 109.820 108.800 -0.853 0.000 2.217 273 G HA2 -0.363 nan 3.960 nan 0.000 0.246 273 G HA3 -0.363 nan 3.960 nan 0.000 0.246 273 G C -0.679 174.135 174.900 -0.142 0.000 0.990 273 G CA 0.450 45.389 45.100 -0.267 0.000 0.627 273 G HN 0.257 8.111 8.290 -0.727 0.000 0.522 274 I N 1.746 122.169 120.570 -0.246 0.000 2.353 274 I HA 0.090 nan 4.170 nan 0.000 0.293 274 I C -0.756 175.102 176.117 -0.431 0.000 0.992 274 I CA -0.551 60.526 61.300 -0.372 0.000 1.268 274 I CB 0.366 38.061 38.000 -0.508 0.000 1.387 274 I HN -0.464 7.511 8.210 -0.273 0.071 0.478 275 T N 9.013 123.322 114.554 -0.408 0.000 2.743 275 T HA 0.318 nan 4.350 nan 0.000 0.293 275 T C -1.213 173.257 174.700 -0.383 0.000 0.945 275 T CA -0.296 61.641 62.100 -0.272 0.000 1.030 275 T CB 0.263 69.034 68.868 -0.161 0.000 0.912 275 T HN 0.828 8.838 8.240 -0.383 0.000 0.483 276 F N 6.854 126.768 119.950 -0.061 0.000 2.385 276 F HA 0.287 nan 4.527 nan 0.000 0.360 276 F C -1.355 174.414 175.800 -0.052 0.000 1.122 276 F CA -3.108 54.852 58.000 -0.066 0.000 1.090 276 F CB 0.054 38.991 39.000 -0.106 0.000 1.150 276 F HN 0.182 8.562 8.300 0.133 0.000 0.472 277 P HA 0.025 nan 4.420 nan 0.000 0.268 277 P C 0.360 177.689 177.300 0.048 0.000 1.208 277 P CA -0.675 62.455 63.100 0.050 0.000 0.777 277 P CB 0.777 32.498 31.700 0.036 0.000 0.875 278 K N 1.817 122.231 120.400 0.024 0.000 2.439 278 K HA -0.127 nan 4.320 nan 0.000 0.197 278 K C 0.190 176.791 176.600 0.002 0.000 1.041 278 K CA 1.950 58.242 56.287 0.008 0.000 0.970 278 K CB -0.260 32.240 32.500 0.000 0.000 0.773 278 K HN 0.437 8.699 8.250 0.019 0.000 0.479 279 D N -2.834 117.573 120.400 0.011 0.000 2.340 279 D HA -0.077 nan 4.640 nan 0.000 0.220 279 D C -0.673 175.636 176.300 0.016 0.000 1.039 279 D CA -0.407 53.600 54.000 0.011 0.000 0.866 279 D CB -0.535 40.275 40.800 0.017 0.000 0.913 279 D HN -0.335 8.011 8.370 0.017 0.034 0.523 280 A N 2.300 125.131 122.820 0.019 0.000 2.407 280 A HA 0.085 nan 4.320 nan 0.000 0.248 280 A C -1.509 176.050 177.584 -0.041 0.000 1.082 280 A CA -1.239 50.809 52.037 0.018 0.000 0.785 280 A CB -0.827 18.212 19.000 0.066 0.000 1.020 280 A HN -0.448 7.535 8.150 0.024 0.181 0.489 281 P HA -0.009 nan 4.420 nan 0.000 0.270 281 P C -0.976 176.164 177.300 -0.266 0.000 1.223 281 P CA -0.651 62.381 63.100 -0.114 0.000 0.785 281 P CB 0.622 32.298 31.700 -0.040 0.000 0.923 282 S N 0.826 116.382 115.700 -0.239 0.000 2.569 282 S HA -0.035 nan 4.470 nan 0.000 0.274 282 S C -1.598 172.693 174.600 -0.515 0.000 1.353 282 S CA -0.339 57.679 58.200 -0.304 0.000 1.023 282 S CB -0.511 62.570 63.200 -0.198 0.000 0.876 282 S HN -0.078 8.144 8.310 -0.146 0.000 0.540 283 P HA -0.052 nan 4.420 nan 0.000 0.265 283 P C -1.444 175.599 177.300 -0.428 0.000 1.193 283 P CA 0.117 62.906 63.100 -0.519 0.000 0.765 283 P CB 0.419 31.909 31.700 -0.350 0.000 0.823 284 F N 3.491 123.332 119.950 -0.182 0.000 2.399 284 F HA 0.065 nan 4.527 nan 0.000 0.342 284 F C -0.123 175.410 175.800 -0.445 0.000 1.106 284 F CA -0.846 56.970 58.000 -0.308 0.000 1.196 284 F CB 0.939 39.694 39.000 -0.407 0.000 1.163 284 F HN 0.494 8.420 8.300 -0.622 0.000 0.547 285 I N 3.187 123.631 120.570 -0.211 0.000 2.330 285 I HA 0.091 nan 4.170 nan 0.000 0.286 285 I C -1.215 174.762 176.117 -0.232 0.000 1.025 285 I CA -1.530 59.650 61.300 -0.200 0.000 1.197 285 I CB -0.189 37.748 38.000 -0.104 0.000 1.358 285 I HN 0.276 8.403 8.210 -0.139 0.000 0.467 286 F N 6.007 125.977 119.950 0.033 0.000 2.399 286 F HA 0.023 nan 4.527 nan 0.000 0.342 286 F C -0.141 175.484 175.800 -0.292 0.000 1.106 286 F CA -1.017 56.864 58.000 -0.199 0.000 1.196 286 F CB 0.821 39.403 39.000 -0.697 0.000 1.163 286 F HN 0.235 8.385 8.300 -0.251 0.000 0.547 287 K N 3.825 124.200 120.400 -0.041 0.000 2.270 287 K HA 0.104 nan 4.320 nan 0.000 0.276 287 K C -0.025 176.497 176.600 -0.131 0.000 1.023 287 K CA 0.377 56.634 56.287 -0.050 0.000 0.955 287 K CB 0.401 32.915 32.500 0.023 0.000 0.975 287 K HN 0.321 8.624 8.250 0.088 0.000 0.471 288 T N -2.282 112.286 114.554 0.024 0.000 2.788 288 T HA 0.159 nan 4.350 nan 0.000 0.287 288 T C 1.393 176.188 174.700 0.157 0.000 1.007 288 T CA -1.051 61.150 62.100 0.168 0.000 1.005 288 T CB 1.464 70.424 68.868 0.152 0.000 1.012 288 T HN -0.026 8.555 8.240 0.034 -0.320 0.530 289 L N 0.754 122.091 121.223 0.190 0.000 2.043 289 L HA -0.425 nan 4.340 nan 0.000 0.212 289 L C 2.003 178.924 176.870 0.086 0.000 1.075 289 L CA 3.760 58.673 54.840 0.122 0.000 0.752 289 L CB -0.512 41.608 42.059 0.103 0.000 0.891 289 L HN -0.133 8.471 8.230 0.245 -0.227 0.432 290 E N -0.630 119.621 120.200 0.085 0.000 2.058 290 E HA -0.377 nan 4.350 nan 0.000 0.194 290 E C 2.768 179.403 176.600 0.059 0.000 0.997 290 E CA 3.091 59.531 56.400 0.067 0.000 0.801 290 E CB -0.484 29.256 29.700 0.068 0.000 0.746 290 E HN 0.143 8.550 8.360 0.099 0.013 0.450 291 E N -2.397 117.839 120.200 0.061 0.000 2.268 291 E HA -0.202 nan 4.350 nan 0.000 0.195 291 E C 1.596 178.223 176.600 0.046 0.000 0.995 291 E CA 1.865 58.294 56.400 0.049 0.000 0.836 291 E CB -0.194 29.533 29.700 0.046 0.000 0.763 291 E HN -0.421 7.981 8.360 0.071 0.000 0.491 292 Q N -3.029 116.802 119.800 0.052 0.000 2.360 292 Q HA 0.010 nan 4.340 nan 0.000 0.202 292 Q C 0.750 176.777 176.000 0.044 0.000 0.915 292 Q CA -0.313 55.519 55.803 0.049 0.000 0.943 292 Q CB 0.647 29.417 28.738 0.054 0.000 1.064 292 Q HN -0.502 7.658 8.270 0.061 0.147 0.511 293 G N -1.162 107.664 108.800 0.044 0.000 2.179 293 G HA2 -0.406 nan 3.960 nan 0.000 0.257 293 G HA3 -0.406 nan 3.960 nan 0.000 0.257 293 G C -0.596 174.328 174.900 0.039 0.000 1.010 293 G CA 0.716 45.839 45.100 0.039 0.000 0.736 293 G HN -0.425 7.716 8.290 0.047 0.177 0.513 294 L N 0.000 121.250 121.223 0.046 0.000 2.949 294 L HA 0.000 nan 4.340 nan 0.000 0.249 294 L CA 0.000 54.866 54.840 0.044 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 8.229 8.230 0.052 0.032 0.502