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 3ed1_1_B DATA FIRST_RESID 14 DATA SEQUENCE TVVPLHTWVL ISNFKLSYNI LRRADGTFER DLGEYLDRRV PANARPLEGV DATA SEQUENCE SSFDHIIDQS VGLEVRIYRA AXXXXXXXXX XXXXXXXXXF LTDAPAAEPF DATA SEQUENCE PVIIFFHGGS FVHSSASSTI YDSLCRRFVK LSKGVVVSVN YRRAPEHRYP DATA SEQUENCE CAYDDGWTAL KWVMSQPFMR SXXXXXARVF LSGDSSGGNI AHHVAVRAAD DATA SEQUENCE EGVKVCGNIL LNAMFGGTER TESERRLDGK YFVTLQDRDW YWKAYLPEDA DATA SEQUENCE DRDHPACNPF GPNGRRLGGL PFAKSLIIVS GLDLTCDRQL AYADALREDG DATA SEQUENCE HHVKVVQCEN ATVGFYLLPN TVHYHEVMEE ISDFLNANL 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.736 174.700 0.060 0.000 1.109 14 T CA 0.000 62.105 62.100 0.009 0.000 1.349 14 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 15 V N -1.170 118.786 119.914 0.070 0.000 0.524 15 V HA -0.293 3.828 4.120 0.000 0.000 0.092 15 V C 1.278 177.442 176.094 0.116 0.000 2.204 15 V CA 1.799 64.154 62.300 0.092 0.000 3.556 15 V CB -1.792 30.110 31.823 0.133 0.000 0.846 15 V HN 0.926 nan 8.190 nan 0.000 0.884 16 V N 3.328 123.348 119.914 0.177 0.000 2.432 16 V HA 0.448 4.568 4.120 0.000 0.000 0.275 16 V C -1.718 174.504 176.094 0.213 0.000 1.043 16 V CA -1.205 61.243 62.300 0.248 0.000 0.925 16 V CB 0.835 32.914 31.823 0.427 0.000 0.985 16 V HN 0.429 nan 8.190 nan 0.000 0.466 17 P HA 0.028 nan 4.420 nan 0.000 0.266 17 P C 0.715 178.145 177.300 0.216 0.000 1.195 17 P CA -0.253 62.943 63.100 0.159 0.000 0.768 17 P CB 0.635 32.415 31.700 0.135 0.000 0.838 18 L N 3.394 124.715 121.223 0.163 0.000 2.042 18 L HA -0.214 4.126 4.340 0.000 0.000 0.210 18 L C 2.194 179.224 176.870 0.266 0.000 1.076 18 L CA 2.020 56.968 54.840 0.181 0.000 0.749 18 L CB -1.251 40.852 42.059 0.075 0.000 0.893 18 L HN 0.515 nan 8.230 nan 0.000 0.432 19 H N -1.781 117.353 119.070 0.108 0.000 2.387 19 H HA -0.146 4.410 4.556 0.000 0.000 0.299 19 H C 1.855 177.227 175.328 0.073 0.000 1.090 19 H CA 1.468 57.558 56.048 0.071 0.000 1.332 19 H CB 0.275 30.045 29.762 0.014 0.000 1.386 19 H HN 0.417 nan 8.280 nan 0.000 0.516 20 T N -0.310 114.383 114.554 0.233 0.000 2.674 20 T HA -0.230 4.121 4.350 0.000 0.000 0.265 20 T C 1.473 176.276 174.700 0.172 0.000 1.039 20 T CA 1.401 63.580 62.100 0.132 0.000 1.150 20 T CB -0.649 68.313 68.868 0.157 0.000 0.864 20 T HN 0.522 nan 8.240 nan 0.000 0.427 21 W N 1.451 122.877 121.300 0.211 0.000 2.321 21 W HA -0.192 4.468 4.660 0.000 0.000 0.306 21 W C 2.212 178.828 176.519 0.162 0.000 1.217 21 W CA 0.920 58.465 57.345 0.333 0.000 1.257 21 W CB -0.591 29.039 29.460 0.283 0.000 1.145 21 W HN -0.041 nan 8.180 nan 0.000 0.509 22 V N 0.396 120.534 119.914 0.374 0.000 2.307 22 V HA -0.286 3.834 4.120 0.000 0.000 0.245 22 V C 2.120 178.200 176.094 -0.023 0.000 1.045 22 V CA 1.890 64.310 62.300 0.201 0.000 1.024 22 V CB -1.093 30.851 31.823 0.202 0.000 0.651 22 V HN 0.256 nan 8.190 nan 0.000 0.449 23 L N -0.222 121.013 121.223 0.021 0.000 2.027 23 L HA -0.103 4.237 4.340 0.000 0.000 0.206 23 L C 2.197 178.986 176.870 -0.135 0.000 1.074 23 L CA 2.004 56.812 54.840 -0.052 0.000 0.745 23 L CB -0.485 41.562 42.059 -0.019 0.000 0.898 23 L HN 0.159 nan 8.230 nan 0.000 0.433 24 I N -0.944 119.424 120.570 -0.337 0.000 2.315 24 I HA -0.176 3.994 4.170 0.000 0.000 0.248 24 I C 2.492 178.254 176.117 -0.593 0.000 1.117 24 I CA 1.108 62.056 61.300 -0.587 0.000 1.404 24 I CB -1.653 35.581 38.000 -1.277 0.000 1.071 24 I HN 0.226 nan 8.210 nan 0.000 0.419 25 S N 1.294 116.611 115.700 -0.637 0.000 2.383 25 S HA -0.195 4.275 4.470 0.000 0.000 0.229 25 S C 1.873 176.277 174.600 -0.328 0.000 1.030 25 S CA 1.404 59.309 58.200 -0.490 0.000 1.002 25 S CB -0.388 62.326 63.200 -0.810 0.000 0.829 25 S HN 0.460 nan 8.310 nan 0.000 0.467 26 N N 0.778 119.293 118.700 -0.307 0.000 2.084 26 N HA -0.050 4.690 4.740 0.000 0.000 0.190 26 N C 1.397 176.664 175.510 -0.404 0.000 1.030 26 N CA 1.260 54.119 53.050 -0.319 0.000 0.849 26 N CB -0.427 37.844 38.487 -0.359 0.000 1.012 26 N HN 0.342 nan 8.380 nan 0.000 0.423 27 F N 1.707 121.365 119.950 -0.486 0.000 2.075 27 F HA -0.109 4.418 4.527 0.000 0.000 0.297 27 F C 2.523 177.851 175.800 -0.787 0.000 1.113 27 F CA 1.346 58.864 58.000 -0.803 0.000 1.218 27 F CB -0.553 37.951 39.000 -0.826 0.000 0.984 27 F HN 0.053 nan 8.300 nan 0.000 0.472 28 K N 0.756 120.988 120.400 -0.279 0.000 2.034 28 K HA -0.235 4.085 4.320 0.000 0.000 0.214 28 K C 2.020 178.574 176.600 -0.077 0.000 1.051 28 K CA 1.939 58.148 56.287 -0.130 0.000 0.931 28 K CB -0.545 31.920 32.500 -0.058 0.000 0.715 28 K HN 0.278 nan 8.250 nan 0.000 0.446 29 L N 0.291 121.446 121.223 -0.113 0.000 2.093 29 L HA -0.144 4.196 4.340 0.000 0.000 0.208 29 L C 2.744 179.592 176.870 -0.037 0.000 1.085 29 L CA 1.119 55.922 54.840 -0.062 0.000 0.755 29 L CB -0.479 41.536 42.059 -0.074 0.000 0.904 29 L HN 0.280 nan 8.230 nan 0.000 0.435 30 S N -0.984 114.665 115.700 -0.085 0.000 2.356 30 S HA -0.175 4.295 4.470 0.000 0.000 0.223 30 S C 2.089 176.811 174.600 0.204 0.000 1.032 30 S CA 1.156 59.360 58.200 0.006 0.000 1.005 30 S CB -0.222 62.937 63.200 -0.069 0.000 0.867 30 S HN 0.329 nan 8.310 nan 0.000 0.449 31 Y N 2.338 122.652 120.300 0.024 0.000 2.293 31 Y HA 0.062 4.612 4.550 0.000 0.000 0.291 31 Y C 2.344 178.270 175.900 0.044 0.000 1.137 31 Y CA 0.299 58.452 58.100 0.088 0.000 1.202 31 Y CB -1.365 37.098 38.460 0.005 0.000 0.990 31 Y HN 0.284 nan 8.280 nan 0.000 0.537 32 N N 0.479 119.274 118.700 0.158 0.000 2.132 32 N HA -0.192 4.548 4.740 0.000 0.000 0.191 32 N C 1.812 177.318 175.510 -0.006 0.000 1.015 32 N CA 1.464 54.539 53.050 0.041 0.000 0.864 32 N CB -0.513 37.990 38.487 0.026 0.000 1.006 32 N HN 0.377 nan 8.380 nan 0.000 0.430 33 I N 0.026 120.606 120.570 0.018 0.000 2.716 33 I HA -0.085 4.085 4.170 0.000 0.000 0.259 33 I C 1.717 177.786 176.117 -0.080 0.000 1.172 33 I CA 0.457 61.744 61.300 -0.023 0.000 1.478 33 I CB 0.070 38.067 38.000 -0.006 0.000 1.104 33 I HN 0.036 nan 8.210 nan 0.000 0.439 34 L N -0.005 121.168 121.223 -0.083 0.000 2.249 34 L HA 0.059 4.399 4.340 0.000 0.000 0.207 34 L C 0.959 177.595 176.870 -0.390 0.000 1.090 34 L CA 0.268 54.919 54.840 -0.315 0.000 0.802 34 L CB -0.296 41.595 42.059 -0.280 0.000 0.947 34 L HN 0.058 nan 8.230 nan 0.000 0.453 35 R N 1.739 122.076 120.500 -0.272 0.000 2.370 35 R HA 0.193 4.533 4.340 0.000 0.000 0.309 35 R C -0.288 175.863 176.300 -0.248 0.000 1.059 35 R CA -0.019 55.738 56.100 -0.572 0.000 0.981 35 R CB 0.438 29.988 30.300 -1.250 0.000 0.972 35 R HN 0.202 nan 8.270 nan 0.000 0.437 36 R N 1.550 122.092 120.500 0.070 0.000 2.486 36 R HA 0.236 4.576 4.340 0.000 0.000 0.286 36 R C 0.889 177.380 176.300 0.319 0.000 0.999 36 R CA -0.320 55.869 56.100 0.148 0.000 0.993 36 R CB 1.210 31.600 30.300 0.150 0.000 1.084 36 R HN 0.674 nan 8.270 nan 0.000 0.487 37 A N 1.730 124.670 122.820 0.201 0.000 2.019 37 A HA -0.190 4.130 4.320 0.000 0.000 0.219 37 A C 1.263 178.978 177.584 0.218 0.000 1.164 37 A CA 1.839 54.007 52.037 0.220 0.000 0.644 37 A CB -0.411 18.661 19.000 0.119 0.000 0.805 37 A HN 0.852 nan 8.150 nan 0.000 0.449 38 D N -2.262 118.244 120.400 0.177 0.000 2.340 38 D HA 0.271 4.911 4.640 0.000 0.000 0.220 38 D C 1.135 177.480 176.300 0.075 0.000 1.039 38 D CA 0.879 54.941 54.000 0.104 0.000 0.866 38 D CB -0.562 40.281 40.800 0.071 0.000 0.913 38 D HN 0.746 nan 8.370 nan 0.000 0.523 39 G N -0.111 108.783 108.800 0.157 0.000 2.175 39 G HA2 -0.264 3.697 3.960 0.000 0.000 0.244 39 G HA3 -0.264 3.697 3.960 0.000 0.000 0.244 39 G C 0.507 175.414 174.900 0.011 0.000 0.982 39 G CA 0.564 45.582 45.100 -0.136 0.000 0.641 39 G HN 0.798 nan 8.290 nan 0.000 0.527 40 T N -2.056 112.631 114.554 0.222 0.000 2.862 40 T HA 0.751 5.101 4.350 0.000 0.000 0.276 40 T C -0.382 174.603 174.700 0.475 0.000 0.974 40 T CA -0.529 61.721 62.100 0.249 0.000 0.966 40 T CB 2.480 71.433 68.868 0.142 0.000 1.072 40 T HN 1.054 nan 8.240 nan 0.000 0.538 41 F N 0.031 120.098 119.950 0.195 0.000 2.565 41 F HA 0.417 4.944 4.527 0.000 0.000 0.313 41 F C -0.249 175.600 175.800 0.082 0.000 1.091 41 F CA -1.149 56.957 58.000 0.176 0.000 0.915 41 F CB 2.072 41.190 39.000 0.195 0.000 1.208 41 F HN 0.555 nan 8.300 nan 0.000 0.453 42 E N 4.585 124.342 120.200 -0.738 0.000 1.999 42 E HA 0.021 4.371 4.350 0.000 0.000 0.296 42 E C 1.012 177.312 176.600 -0.501 0.000 1.187 42 E CA 0.002 56.099 56.400 -0.505 0.000 1.229 42 E CB 0.291 29.731 29.700 -0.434 0.000 1.131 42 E HN 0.552 nan 8.360 nan 0.000 0.478 43 R N 1.746 122.190 120.500 -0.094 0.000 2.066 43 R HA -0.122 4.218 4.340 0.000 0.000 0.232 43 R C 0.992 177.355 176.300 0.106 0.000 1.131 43 R CA 1.651 57.865 56.100 0.190 0.000 0.955 43 R CB -0.025 30.435 30.300 0.267 0.000 0.851 43 R HN 0.160 nan 8.270 nan 0.000 0.432 44 D N -0.055 120.374 120.400 0.049 0.000 2.144 44 D HA -0.135 4.505 4.640 0.000 0.000 0.199 44 D C 1.732 178.071 176.300 0.066 0.000 0.984 44 D CA 1.048 55.081 54.000 0.056 0.000 0.834 44 D CB -0.250 40.562 40.800 0.021 0.000 0.955 44 D HN 0.178 nan 8.370 nan 0.000 0.465 45 L N 0.578 121.806 121.223 0.009 0.000 2.093 45 L HA 0.066 4.406 4.340 0.000 0.000 0.208 45 L C 2.148 179.085 176.870 0.111 0.000 1.085 45 L CA 1.809 56.671 54.840 0.037 0.000 0.755 45 L CB -0.888 41.146 42.059 -0.042 0.000 0.904 45 L HN 0.060 nan 8.230 nan 0.000 0.435 46 G N -1.096 107.744 108.800 0.067 0.000 2.446 46 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 46 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 46 G C 1.433 176.462 174.900 0.215 0.000 1.168 46 G CA 0.632 45.846 45.100 0.190 0.000 0.771 46 G HN 0.412 nan 8.290 nan 0.000 0.551 47 E N -0.151 120.163 120.200 0.191 0.000 2.077 47 E HA -0.157 4.193 4.350 0.000 0.000 0.193 47 E C 2.079 178.767 176.600 0.148 0.000 0.989 47 E CA 0.916 57.409 56.400 0.156 0.000 0.800 47 E CB -0.406 29.376 29.700 0.137 0.000 0.746 47 E HN 0.603 nan 8.360 nan 0.000 0.452 48 Y N 0.963 121.289 120.300 0.043 0.000 2.274 48 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 48 Y C 2.082 177.995 175.900 0.022 0.000 1.145 48 Y CA 1.216 59.330 58.100 0.024 0.000 1.203 48 Y CB -0.045 38.421 38.460 0.010 0.000 0.984 48 Y HN -0.063 nan 8.280 nan 0.000 0.533 49 L N -0.353 120.924 121.223 0.091 0.000 2.477 49 L HA 0.041 4.381 4.340 0.000 0.000 0.220 49 L C 0.367 177.221 176.870 -0.027 0.000 1.106 49 L CA 0.022 54.866 54.840 0.006 0.000 0.851 49 L CB -0.304 41.818 42.059 0.105 0.000 0.994 49 L HN 0.050 nan 8.230 nan 0.000 0.462 50 D N 1.155 121.574 120.400 0.033 0.000 2.423 50 D HA -0.030 4.610 4.640 0.000 0.000 0.238 50 D C 0.281 176.560 176.300 -0.035 0.000 1.142 50 D CA 0.088 54.118 54.000 0.050 0.000 0.884 50 D CB 0.683 41.550 40.800 0.112 0.000 1.199 50 D HN -0.083 nan 8.370 nan 0.000 0.438 51 R N 3.096 123.571 120.500 -0.041 0.000 2.202 51 R HA 0.416 4.756 4.340 0.000 0.000 0.334 51 R C -0.371 175.914 176.300 -0.025 0.000 1.036 51 R CA -0.396 55.663 56.100 -0.067 0.000 0.878 51 R CB 0.354 30.590 30.300 -0.106 0.000 1.067 51 R HN 0.438 nan 8.270 nan 0.000 0.457 52 R N 2.493 122.973 120.500 -0.034 0.000 2.837 52 R HA 0.495 4.835 4.340 0.000 0.000 0.271 52 R C -1.130 175.157 176.300 -0.022 0.000 0.993 52 R CA -1.047 55.044 56.100 -0.014 0.000 0.931 52 R CB 2.388 32.682 30.300 -0.009 0.000 1.206 52 R HN 0.445 nan 8.270 nan 0.000 0.474 53 V N -0.998 118.911 119.914 -0.008 0.000 2.823 53 V HA 0.657 4.777 4.120 0.000 0.000 0.312 53 V C -2.402 173.683 176.094 -0.015 0.000 1.072 53 V CA -2.254 60.037 62.300 -0.015 0.000 0.937 53 V CB 1.731 33.548 31.823 -0.010 0.000 1.013 53 V HN 0.678 nan 8.190 nan 0.000 0.430 54 P HA 0.460 nan 4.420 nan 0.000 0.276 54 P C -0.240 177.022 177.300 -0.063 0.000 1.261 54 P CA -0.153 62.924 63.100 -0.038 0.000 0.800 54 P CB 1.117 32.794 31.700 -0.039 0.000 1.066 55 A N 1.348 124.115 122.820 -0.089 0.000 2.366 55 A HA 0.389 4.709 4.320 0.000 0.000 0.249 55 A C 0.241 177.722 177.584 -0.173 0.000 1.084 55 A CA 0.008 51.946 52.037 -0.164 0.000 0.794 55 A CB -0.452 18.445 19.000 -0.172 0.000 1.034 55 A HN 0.673 nan 8.150 nan 0.000 0.491 56 N N -0.569 117.973 118.700 -0.263 0.000 2.503 56 N HA 0.411 5.151 4.740 0.000 0.000 0.287 56 N C 0.266 175.555 175.510 -0.368 0.000 1.096 56 N CA 0.168 53.079 53.050 -0.232 0.000 0.936 56 N CB 1.788 40.190 38.487 -0.143 0.000 1.570 56 N HN 0.576 nan 8.380 nan 0.000 0.504 57 A N 2.731 125.357 122.820 -0.323 0.000 1.972 57 A HA 0.059 4.379 4.320 0.000 0.000 0.219 57 A C 1.365 178.861 177.584 -0.147 0.000 1.169 57 A CA 1.635 53.492 52.037 -0.300 0.000 0.635 57 A CB -0.711 18.286 19.000 -0.005 0.000 0.810 57 A HN 0.827 nan 8.150 nan 0.000 0.446 58 R N 1.065 121.506 120.500 -0.100 0.000 2.421 58 R HA 0.416 4.756 4.340 0.000 0.000 0.305 58 R C -2.737 173.520 176.300 -0.072 0.000 1.039 58 R CA -1.187 54.878 56.100 -0.059 0.000 1.003 58 R CB -1.375 28.899 30.300 -0.043 0.000 0.959 58 R HN 0.386 nan 8.270 nan 0.000 0.427 59 P HA 0.159 nan 4.420 nan 0.000 0.267 59 P C -0.854 176.430 177.300 -0.028 0.000 1.205 59 P CA -0.410 62.670 63.100 -0.034 0.000 0.765 59 P CB 0.828 32.522 31.700 -0.010 0.000 0.828 60 L N 2.705 123.914 121.223 -0.025 0.000 2.333 60 L HA 0.268 4.608 4.340 0.000 0.000 0.280 60 L C 0.402 177.268 176.870 -0.007 0.000 1.004 60 L CA -0.048 54.782 54.840 -0.017 0.000 0.820 60 L CB 1.012 43.058 42.059 -0.021 0.000 1.247 60 L HN 0.337 nan 8.230 nan 0.000 0.416 61 E N 3.597 123.794 120.200 -0.006 0.000 2.365 61 E HA -0.187 4.163 4.350 0.000 0.000 0.237 61 E C 1.194 177.797 176.600 0.005 0.000 1.238 61 E CA 1.610 58.010 56.400 -0.001 0.000 0.718 61 E CB -1.806 27.893 29.700 -0.002 0.000 1.218 61 E HN 1.763 nan 8.360 nan 0.000 0.387 62 G N -3.243 105.560 108.800 0.005 0.000 2.175 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 62 G C 0.306 175.217 174.900 0.018 0.000 0.982 62 G CA -0.003 45.103 45.100 0.010 0.000 0.641 62 G HN 1.168 nan 8.290 nan 0.000 0.527 63 V N 0.782 120.708 119.914 0.020 0.000 2.604 63 V HA 0.798 4.918 4.120 0.000 0.000 0.305 63 V C 0.214 176.315 176.094 0.011 0.000 1.043 63 V CA -0.359 61.966 62.300 0.042 0.000 0.888 63 V CB 1.935 33.800 31.823 0.071 0.000 0.995 63 V HN 0.308 nan 8.190 nan 0.000 0.429 64 S N 2.095 117.792 115.700 -0.004 0.000 2.621 64 S HA 0.860 5.330 4.470 0.000 0.000 0.302 64 S C -0.290 174.119 174.600 -0.319 0.000 1.093 64 S CA -0.618 57.474 58.200 -0.179 0.000 1.017 64 S CB 1.904 65.009 63.200 -0.158 0.000 1.077 64 S HN 1.028 nan 8.310 nan 0.000 0.517 65 S N 0.897 116.160 115.700 -0.728 0.000 2.564 65 S HA 0.867 5.337 4.470 0.000 0.000 0.274 65 S C -1.605 172.353 174.600 -1.070 0.000 1.124 65 S CA -0.807 56.921 58.200 -0.787 0.000 0.869 65 S CB 0.813 63.592 63.200 -0.701 0.000 1.105 65 S HN 0.442 nan 8.310 nan 0.000 0.472 66 F N 0.098 119.920 119.950 -0.213 0.000 2.588 66 F HA 0.448 4.975 4.527 0.000 0.000 0.318 66 F C -0.639 175.102 175.800 -0.098 0.000 1.155 66 F CA -0.855 57.078 58.000 -0.110 0.000 0.967 66 F CB 1.465 40.431 39.000 -0.056 0.000 1.236 66 F HN 0.431 nan 8.300 nan 0.000 0.455 67 D N 1.035 121.486 120.400 0.084 0.000 2.255 67 D HA 0.330 4.970 4.640 0.000 0.000 0.249 67 D C -0.863 175.517 176.300 0.133 0.000 1.078 67 D CA 0.265 54.301 54.000 0.059 0.000 0.896 67 D CB 1.110 41.916 40.800 0.011 0.000 1.194 67 D HN 0.656 nan 8.370 nan 0.000 0.429 68 H N 0.626 119.667 119.070 -0.049 0.000 3.026 68 H HA 0.404 4.960 4.556 0.000 0.000 0.352 68 H C -1.192 174.037 175.328 -0.166 0.000 1.090 68 H CA -0.552 55.447 56.048 -0.082 0.000 1.268 68 H CB 0.535 30.253 29.762 -0.072 0.000 1.816 68 H HN 0.242 nan 8.280 nan 0.000 0.518 69 I N 6.914 127.080 120.570 -0.674 0.000 2.441 69 I HA 0.118 4.288 4.170 0.000 0.000 0.287 69 I C 1.327 176.941 176.117 -0.837 0.000 1.049 69 I CA -0.033 60.929 61.300 -0.563 0.000 1.381 69 I CB 0.986 38.801 38.000 -0.308 0.000 1.409 69 I HN 0.729 nan 8.210 nan 0.000 0.523 70 I N 0.755 120.968 120.570 -0.595 0.000 4.139 70 I HA 0.425 4.595 4.170 0.000 0.000 0.335 70 I C -0.239 175.729 176.117 -0.248 0.000 1.327 70 I CA 0.215 61.165 61.300 -0.583 0.000 1.112 70 I CB 0.670 38.069 38.000 -1.002 0.000 1.058 70 I HN 0.414 nan 8.210 nan 0.000 0.396 71 D N 0.701 120.991 120.400 -0.182 0.000 2.333 71 D HA 0.104 4.744 4.640 0.000 0.000 0.225 71 D C 0.535 176.794 176.300 -0.067 0.000 1.345 71 D CA -0.007 53.945 54.000 -0.079 0.000 0.971 71 D CB 1.698 42.474 40.800 -0.041 0.000 1.451 71 D HN -0.036 nan 8.370 nan 0.000 0.561 72 Q N 0.940 120.710 119.800 -0.049 0.000 2.079 72 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 72 Q C 2.392 178.381 176.000 -0.018 0.000 0.974 72 Q CA 1.678 57.459 55.803 -0.036 0.000 0.840 72 Q CB -0.717 28.006 28.738 -0.024 0.000 0.898 72 Q HN 0.765 nan 8.270 nan 0.000 0.430 73 S N 1.128 116.825 115.700 -0.006 0.000 2.389 73 S HA -0.201 4.269 4.470 0.000 0.000 0.231 73 S C 1.861 176.462 174.600 0.001 0.000 1.052 73 S CA 1.926 60.128 58.200 0.004 0.000 1.053 73 S CB -0.746 62.462 63.200 0.013 0.000 0.886 73 S HN 0.725 nan 8.310 nan 0.000 0.456 74 V N -3.274 116.633 119.914 -0.011 0.000 3.477 74 V HA 0.717 4.837 4.120 0.000 0.000 0.297 74 V C 1.316 177.386 176.094 -0.040 0.000 1.433 74 V CA 0.028 62.315 62.300 -0.023 0.000 1.052 74 V CB -0.756 31.049 31.823 -0.030 0.000 0.895 74 V HN 0.974 nan 8.190 nan 0.000 0.438 75 G N 1.281 110.057 108.800 -0.040 0.000 2.221 75 G HA2 -0.262 3.699 3.960 0.000 0.000 0.265 75 G HA3 -0.262 3.699 3.960 0.000 0.000 0.265 75 G C -0.258 174.600 174.900 -0.069 0.000 1.041 75 G CA 0.537 45.606 45.100 -0.050 0.000 0.807 75 G HN 0.820 nan 8.290 nan 0.000 0.502 76 L N 0.492 121.667 121.223 -0.081 0.000 2.361 76 L HA 0.680 5.020 4.340 0.000 0.000 0.278 76 L C 0.361 177.147 176.870 -0.140 0.000 1.113 76 L CA -0.182 54.607 54.840 -0.085 0.000 0.849 76 L CB 0.867 42.889 42.059 -0.060 0.000 1.155 76 L HN 0.340 nan 8.230 nan 0.000 0.452 77 E N 3.578 123.711 120.200 -0.112 0.000 2.244 77 E HA 0.683 5.033 4.350 0.000 0.000 0.266 77 E C -1.409 175.124 176.600 -0.112 0.000 0.914 77 E CA -0.893 55.422 56.400 -0.141 0.000 0.794 77 E CB 1.956 31.603 29.700 -0.088 0.000 1.210 77 E HN 0.534 nan 8.360 nan 0.000 0.414 78 V N 0.560 120.390 119.914 -0.140 0.000 3.074 78 V HA 0.696 4.816 4.120 0.000 0.000 0.314 78 V C -0.906 175.181 176.094 -0.011 0.000 1.117 78 V CA -1.041 61.221 62.300 -0.064 0.000 1.014 78 V CB 1.866 33.624 31.823 -0.109 0.000 1.057 78 V HN 0.725 nan 8.190 nan 0.000 0.438 79 R N 2.009 122.534 120.500 0.042 0.000 2.393 79 R HA 0.739 5.079 4.340 0.000 0.000 0.315 79 R C -1.351 174.942 176.300 -0.012 0.000 0.952 79 R CA -0.654 55.427 56.100 -0.031 0.000 0.842 79 R CB 1.375 31.621 30.300 -0.090 0.000 1.163 79 R HN 0.876 nan 8.270 nan 0.000 0.450 80 I N 4.873 125.435 120.570 -0.012 0.000 2.359 80 I HA 0.289 4.459 4.170 0.000 0.000 0.294 80 I C -0.900 175.228 176.117 0.019 0.000 0.987 80 I CA -0.689 60.697 61.300 0.143 0.000 1.225 80 I CB 1.108 39.256 38.000 0.245 0.000 1.366 80 I HN 0.549 nan 8.210 nan 0.000 0.466 81 Y N 4.204 124.621 120.300 0.195 0.000 2.393 81 Y HA 0.738 5.288 4.550 0.000 0.000 0.341 81 Y C 0.200 176.186 175.900 0.144 0.000 0.988 81 Y CA -0.812 57.372 58.100 0.139 0.000 1.078 81 Y CB 1.775 40.280 38.460 0.075 0.000 1.203 81 Y HN 0.541 nan 8.280 nan 0.000 0.453 82 R N -0.293 120.373 120.500 0.276 0.000 2.734 82 R HA 0.953 5.293 4.340 0.000 0.000 0.271 82 R C -1.379 174.989 176.300 0.115 0.000 1.021 82 R CA -0.947 55.251 56.100 0.164 0.000 0.893 82 R CB 0.532 30.906 30.300 0.124 0.000 1.244 82 R HN 1.108 nan 8.270 nan 0.000 0.464 83 A N 0.561 123.411 122.820 0.049 0.000 2.440 83 A HA 0.811 5.131 4.320 0.000 0.000 0.251 83 A C 0.534 178.139 177.584 0.035 0.000 1.089 83 A CA 0.278 52.334 52.037 0.032 0.000 0.779 83 A CB -0.168 18.833 19.000 0.003 0.000 1.022 83 A HN 2.077 nan 8.150 nan 0.000 0.492 104 L N 1.483 122.613 121.223 -0.155 0.000 2.450 104 L HA 0.252 4.592 4.340 0.000 0.000 0.224 104 L C 1.713 178.517 176.870 -0.110 0.000 1.149 104 L CA 2.998 57.759 54.840 -0.131 0.000 0.816 104 L CB -2.171 39.806 42.059 -0.135 0.000 0.932 104 L HN 1.224 nan 8.230 nan 0.000 0.449 105 T N -4.915 109.585 114.554 -0.089 0.000 3.228 105 T HA 0.332 4.682 4.350 0.000 0.000 0.278 105 T C -0.071 174.596 174.700 -0.054 0.000 1.014 105 T CA -0.154 61.905 62.100 -0.069 0.000 0.904 105 T CB -0.405 68.430 68.868 -0.054 0.000 1.110 105 T HN 0.440 nan 8.240 nan 0.000 0.541 106 D N 2.501 122.869 120.400 -0.054 0.000 2.361 106 D HA 0.534 5.174 4.640 0.000 0.000 0.239 106 D C 0.396 176.683 176.300 -0.022 0.000 1.200 106 D CA -0.133 53.845 54.000 -0.036 0.000 0.915 106 D CB 0.769 41.548 40.800 -0.035 0.000 1.170 106 D HN 0.524 nan 8.370 nan 0.000 0.444 107 A N 1.657 124.471 122.820 -0.011 0.000 2.363 107 A HA 0.446 4.767 4.320 0.000 0.000 0.270 107 A C -2.086 175.509 177.584 0.018 0.000 1.121 107 A CA -1.120 50.914 52.037 -0.005 0.000 0.800 107 A CB -0.254 18.743 19.000 -0.005 0.000 1.052 107 A HN 0.352 nan 8.150 nan 0.000 0.493 108 P HA 0.101 nan 4.420 nan 0.000 0.263 108 P C 0.055 177.396 177.300 0.069 0.000 1.162 108 P CA 0.767 63.889 63.100 0.035 0.000 0.758 108 P CB 0.305 31.998 31.700 -0.012 0.000 0.773 109 A N 3.211 126.124 122.820 0.154 0.000 2.445 109 A HA 0.423 4.743 4.320 0.000 0.000 0.242 109 A C 1.575 179.214 177.584 0.091 0.000 1.075 109 A CA 0.326 52.464 52.037 0.168 0.000 0.777 109 A CB 0.077 19.293 19.000 0.361 0.000 1.013 109 A HN 0.598 nan 8.150 nan 0.000 0.493 110 A N 1.938 124.798 122.820 0.067 0.000 1.855 110 A HA 0.347 4.667 4.320 0.000 0.000 0.215 110 A C 1.374 178.983 177.584 0.040 0.000 1.191 110 A CA 1.788 53.847 52.037 0.038 0.000 0.613 110 A CB -1.123 17.894 19.000 0.029 0.000 0.829 110 A HN 1.380 nan 8.150 nan 0.000 0.442 111 E N 1.147 121.386 120.200 0.066 0.000 2.338 111 E HA 0.474 4.824 4.350 0.000 0.000 0.272 111 E C -2.651 174.007 176.600 0.095 0.000 1.029 111 E CA -2.099 54.343 56.400 0.070 0.000 0.872 111 E CB -0.727 29.019 29.700 0.077 0.000 1.015 111 E HN 0.411 nan 8.360 nan 0.000 0.417 112 P HA 0.328 nan 4.420 nan 0.000 0.267 112 P C -0.642 176.722 177.300 0.107 0.000 1.200 112 P CA 0.179 63.278 63.100 -0.003 0.000 0.772 112 P CB 0.013 31.703 31.700 -0.016 0.000 0.855 113 F N 0.760 120.725 119.950 0.025 0.000 2.608 113 F HA 0.720 5.247 4.527 0.000 0.000 0.309 113 F C -3.089 172.749 175.800 0.064 0.000 1.103 113 F CA -3.077 54.942 58.000 0.033 0.000 0.954 113 F CB 1.462 40.477 39.000 0.024 0.000 1.267 113 F HN 0.095 nan 8.300 nan 0.000 0.444 114 P HA 0.277 nan 4.420 nan 0.000 0.279 114 P C -1.092 176.408 177.300 0.332 0.000 1.239 114 P CA -0.354 62.894 63.100 0.247 0.000 0.789 114 P CB 2.250 33.996 31.700 0.076 0.000 0.933 115 V N 5.016 125.096 119.914 0.276 0.000 2.357 115 V HA 0.312 4.432 4.120 0.000 0.000 0.284 115 V C 0.506 176.766 176.094 0.276 0.000 1.018 115 V CA -0.521 61.945 62.300 0.276 0.000 0.841 115 V CB 0.969 32.911 31.823 0.198 0.000 0.991 115 V HN 0.388 nan 8.190 nan 0.000 0.437 116 I N 6.188 126.897 120.570 0.231 0.000 2.312 116 I HA 0.414 4.584 4.170 0.000 0.000 0.290 116 I C -0.184 176.059 176.117 0.211 0.000 1.008 116 I CA -0.243 61.185 61.300 0.214 0.000 1.226 116 I CB 1.231 39.299 38.000 0.113 0.000 1.371 116 I HN 0.430 nan 8.210 nan 0.000 0.468 117 I N 6.710 127.383 120.570 0.173 0.000 2.337 117 I HA 0.189 4.359 4.170 0.000 0.000 0.291 117 I C -0.433 175.633 176.117 -0.085 0.000 1.046 117 I CA -0.183 61.134 61.300 0.029 0.000 1.324 117 I CB 0.476 38.478 38.000 0.003 0.000 1.409 117 I HN 0.420 nan 8.210 nan 0.000 0.494 118 F N 7.975 127.752 119.950 -0.289 0.000 2.458 118 F HA 0.581 5.108 4.527 0.000 0.000 0.336 118 F C -1.202 174.299 175.800 -0.498 0.000 1.114 118 F CA -0.899 56.971 58.000 -0.217 0.000 0.987 118 F CB 0.957 39.973 39.000 0.028 0.000 1.130 118 F HN 0.131 nan 8.300 nan 0.000 0.458 119 F N 5.165 124.567 119.950 -0.914 0.000 2.427 119 F HA 0.306 4.833 4.527 0.000 0.000 0.348 119 F C -0.018 175.041 175.800 -1.236 0.000 1.125 119 F CA -0.887 56.674 58.000 -0.732 0.000 0.989 119 F CB 0.530 39.235 39.000 -0.491 0.000 1.165 119 F HN 0.575 nan 8.300 nan 0.000 0.442 120 H N 0.566 119.231 119.070 -0.675 0.000 2.836 120 H HA 0.522 5.078 4.556 0.000 0.000 0.368 120 H C 0.623 175.600 175.328 -0.585 0.000 1.164 120 H CA -0.433 55.048 56.048 -0.945 0.000 1.425 120 H CB 0.239 29.463 29.762 -0.896 0.000 1.414 120 H HN 0.690 nan 8.280 nan 0.000 0.614 121 G N -0.790 107.739 108.800 -0.451 0.000 2.504 121 G HA2 0.414 4.374 3.960 0.000 0.000 0.257 121 G HA3 0.414 4.374 3.960 0.000 0.000 0.257 121 G C 0.708 175.644 174.900 0.061 0.000 1.451 121 G CA -0.818 44.211 45.100 -0.119 0.000 1.059 121 G HN 1.586 nan 8.290 nan 0.000 0.550 122 G N -2.687 106.106 108.800 -0.012 0.000 2.159 122 G HA2 0.064 4.024 3.960 0.000 0.000 0.170 122 G HA3 0.064 4.024 3.960 0.000 0.000 0.170 122 G C 0.589 175.354 174.900 -0.224 0.000 1.007 122 G CA 0.574 45.669 45.100 -0.008 0.000 0.672 122 G HN 1.792 nan 8.290 nan 0.000 0.507 123 S N -1.630 113.822 115.700 -0.415 0.000 3.641 123 S HA -0.292 4.178 4.470 0.000 0.000 0.346 123 S C 1.243 175.650 174.600 -0.322 0.000 1.074 123 S CA 1.389 59.244 58.200 -0.575 0.000 1.026 123 S CB -1.839 60.774 63.200 -0.978 0.000 0.908 123 S HN 1.808 nan 8.310 nan 0.000 0.479 124 F N -4.491 115.301 119.950 -0.263 0.000 2.705 124 F HA -0.320 4.208 4.527 0.000 0.000 0.413 124 F C 1.397 177.146 175.800 -0.086 0.000 0.588 124 F CA 1.115 59.001 58.000 -0.190 0.000 1.187 124 F CB -1.561 37.204 39.000 -0.392 0.000 1.737 124 F HN 0.364 nan 8.300 nan 0.000 0.285 125 V N -1.996 117.885 119.914 -0.055 0.000 3.151 125 V HA 0.147 4.267 4.120 0.000 0.000 0.241 125 V C 1.048 176.831 176.094 -0.518 0.000 1.173 125 V CA 0.811 62.917 62.300 -0.323 0.000 1.154 125 V CB 0.089 31.680 31.823 -0.387 0.000 0.898 125 V HN 0.217 nan 8.190 nan 0.000 0.473 126 H N -0.212 118.712 119.070 -0.243 0.000 2.544 126 H HA 0.676 5.232 4.556 0.000 0.000 0.342 126 H C 0.308 175.592 175.328 -0.074 0.000 1.185 126 H CA 0.393 56.322 56.048 -0.198 0.000 1.264 126 H CB 1.726 31.277 29.762 -0.352 0.000 1.607 126 H HN 0.286 nan 8.280 nan 0.000 0.550 127 S N -0.086 115.667 115.700 0.087 0.000 3.918 127 S HA -0.146 4.324 4.470 0.000 0.000 0.653 127 S C -0.285 173.992 174.600 -0.539 0.000 1.661 127 S CA 0.524 58.668 58.200 -0.093 0.000 1.805 127 S CB -0.599 62.617 63.200 0.026 0.000 0.331 127 S HN 0.881 nan 8.310 nan 0.000 1.611 128 S N -0.924 114.364 115.700 -0.688 0.000 2.588 128 S HA 0.724 5.194 4.470 0.000 0.000 0.269 128 S C 0.682 175.109 174.600 -0.289 0.000 1.157 128 S CA 0.535 58.433 58.200 -0.504 0.000 0.824 128 S CB 1.229 64.340 63.200 -0.149 0.000 1.126 128 S HN 1.881 nan 8.310 nan 0.000 0.464 129 A N 1.764 124.570 122.820 -0.024 0.000 2.024 129 A HA -0.004 4.316 4.320 0.000 0.000 0.220 129 A C 2.059 179.732 177.584 0.148 0.000 1.164 129 A CA 2.302 54.431 52.037 0.154 0.000 0.643 129 A CB -1.093 18.007 19.000 0.166 0.000 0.806 129 A HN 1.516 nan 8.150 nan 0.000 0.451 130 S N -0.589 115.150 115.700 0.065 0.000 2.562 130 S HA 0.114 4.585 4.470 0.000 0.000 0.221 130 S C 0.726 175.363 174.600 0.063 0.000 0.975 130 S CA 0.334 58.571 58.200 0.061 0.000 0.918 130 S CB -0.425 62.788 63.200 0.021 0.000 0.772 130 S HN 0.278 nan 8.310 nan 0.000 0.531 131 S N 2.734 118.478 115.700 0.074 0.000 2.546 131 S HA 0.110 4.580 4.470 0.000 0.000 0.290 131 S C 1.220 175.859 174.600 0.065 0.000 1.290 131 S CA -0.043 58.208 58.200 0.085 0.000 1.069 131 S CB 0.788 64.078 63.200 0.151 0.000 0.846 131 S HN 0.516 nan 8.310 nan 0.000 0.495 132 T N 3.827 118.390 114.554 0.014 0.000 2.759 132 T HA -0.177 4.173 4.350 0.000 0.000 0.269 132 T C 1.878 176.526 174.700 -0.087 0.000 1.042 132 T CA 1.831 63.916 62.100 -0.025 0.000 1.140 132 T CB -0.595 68.249 68.868 -0.041 0.000 0.864 132 T HN 0.808 nan 8.240 nan 0.000 0.455 133 I N -1.618 118.862 120.570 -0.150 0.000 2.264 133 I HA -0.178 3.992 4.170 0.000 0.000 0.248 133 I C 2.090 177.953 176.117 -0.424 0.000 1.111 133 I CA 1.689 62.788 61.300 -0.336 0.000 1.382 133 I CB -0.667 37.050 38.000 -0.473 0.000 1.060 133 I HN 0.122 nan 8.210 nan 0.000 0.418 134 Y N 0.980 121.258 120.300 -0.037 0.000 2.397 134 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 134 Y C 2.438 178.243 175.900 -0.158 0.000 1.115 134 Y CA 0.865 58.933 58.100 -0.053 0.000 1.208 134 Y CB -0.650 37.910 38.460 0.167 0.000 1.046 134 Y HN 0.275 nan 8.280 nan 0.000 0.552 135 D N -0.569 119.865 120.400 0.057 0.000 2.117 135 D HA -0.196 4.444 4.640 0.000 0.000 0.197 135 D C 2.313 178.530 176.300 -0.139 0.000 0.987 135 D CA 1.597 55.625 54.000 0.047 0.000 0.829 135 D CB 0.121 40.998 40.800 0.128 0.000 0.961 135 D HN 0.326 nan 8.370 nan 0.000 0.460 136 S N -0.225 115.385 115.700 -0.150 0.000 2.355 136 S HA -0.156 4.314 4.470 0.000 0.000 0.222 136 S C 2.133 176.551 174.600 -0.303 0.000 1.031 136 S CA 0.762 58.850 58.200 -0.187 0.000 0.993 136 S CB -0.386 62.719 63.200 -0.159 0.000 0.859 136 S HN 0.263 nan 8.310 nan 0.000 0.453 137 L N 1.688 122.673 121.223 -0.397 0.000 2.012 137 L HA -0.060 4.280 4.340 0.000 0.000 0.210 137 L C 2.542 178.838 176.870 -0.955 0.000 1.073 137 L CA 2.018 56.464 54.840 -0.657 0.000 0.748 137 L CB -1.183 40.459 42.059 -0.696 0.000 0.891 137 L HN 0.486 nan 8.230 nan 0.000 0.431 138 C N -0.522 118.247 119.300 -0.884 0.000 2.425 138 C HA -0.123 4.337 4.460 0.000 0.000 0.277 138 C C 2.765 177.345 174.990 -0.684 0.000 1.280 138 C CA 0.854 59.318 59.018 -0.923 0.000 1.744 138 C CB -1.127 25.866 27.740 -1.246 0.000 1.989 138 C HN 0.512 nan 8.230 nan 0.000 0.491 139 R N 0.453 120.618 120.500 -0.559 0.000 2.081 139 R HA -0.083 4.257 4.340 0.000 0.000 0.235 139 R C 2.472 178.685 176.300 -0.145 0.000 1.131 139 R CA 1.191 57.145 56.100 -0.242 0.000 0.960 139 R CB -0.270 29.959 30.300 -0.119 0.000 0.856 139 R HN 0.581 nan 8.270 nan 0.000 0.436 140 R N -0.321 120.065 120.500 -0.190 0.000 2.081 140 R HA -0.105 4.235 4.340 0.000 0.000 0.235 140 R C 2.075 178.409 176.300 0.056 0.000 1.131 140 R CA 1.208 57.262 56.100 -0.077 0.000 0.960 140 R CB -0.281 29.959 30.300 -0.100 0.000 0.856 140 R HN 0.150 nan 8.270 nan 0.000 0.436 141 F N 0.639 120.480 119.950 -0.181 0.000 2.134 141 F HA -0.155 4.372 4.527 0.000 0.000 0.299 141 F C 2.465 178.201 175.800 -0.107 0.000 1.097 141 F CA 0.471 58.373 58.000 -0.164 0.000 1.264 141 F CB -1.075 37.792 39.000 -0.221 0.000 1.001 141 F HN -0.235 nan 8.300 nan 0.000 0.479 142 V N 0.433 120.403 119.914 0.095 0.000 2.255 142 V HA -0.335 3.785 4.120 0.000 0.000 0.247 142 V C 2.401 178.522 176.094 0.045 0.000 1.051 142 V CA 1.986 64.325 62.300 0.064 0.000 1.018 142 V CB -0.680 31.184 31.823 0.069 0.000 0.641 142 V HN 0.275 nan 8.190 nan 0.000 0.445 143 K N -0.604 119.820 120.400 0.039 0.000 2.032 143 K HA -0.215 4.105 4.320 0.000 0.000 0.209 143 K C 2.128 178.748 176.600 0.033 0.000 1.048 143 K CA 1.448 57.755 56.287 0.033 0.000 0.927 143 K CB -0.511 32.008 32.500 0.032 0.000 0.712 143 K HN 0.212 nan 8.250 nan 0.000 0.441 144 L N 1.466 122.716 121.223 0.045 0.000 2.012 144 L HA -0.196 4.144 4.340 0.000 0.000 0.210 144 L C 2.445 179.311 176.870 -0.007 0.000 1.073 144 L CA 2.159 57.015 54.840 0.026 0.000 0.748 144 L CB -0.773 41.311 42.059 0.041 0.000 0.891 144 L HN 0.246 nan 8.230 nan 0.000 0.431 145 S N -2.182 113.509 115.700 -0.016 0.000 2.503 145 S HA -0.017 4.453 4.470 0.000 0.000 0.217 145 S C 0.847 175.447 174.600 0.000 0.000 0.999 145 S CA -0.205 57.968 58.200 -0.045 0.000 0.914 145 S CB -0.154 62.999 63.200 -0.077 0.000 0.782 145 S HN 0.392 nan 8.310 nan 0.000 0.520 146 K N 1.337 121.745 120.400 0.013 0.000 3.078 146 K HA -0.140 4.180 4.320 0.000 0.000 0.261 146 K C 0.545 177.158 176.600 0.022 0.000 0.947 146 K CA 0.859 57.154 56.287 0.013 0.000 0.702 146 K CB -2.430 30.080 32.500 0.016 0.000 1.318 146 K HN 0.663 nan 8.250 nan 0.000 0.473 147 G N -0.972 107.855 108.800 0.045 0.000 3.257 147 G HA2 0.658 4.618 3.960 0.000 0.000 0.205 147 G HA3 0.658 4.618 3.960 0.000 0.000 0.205 147 G C -0.900 174.043 174.900 0.071 0.000 1.234 147 G CA -0.440 44.733 45.100 0.123 0.000 0.918 147 G HN 0.034 nan 8.290 nan 0.000 0.602 148 V N -0.089 119.944 119.914 0.198 0.000 2.656 148 V HA 0.571 4.691 4.120 0.000 0.000 0.307 148 V C -0.592 175.647 176.094 0.242 0.000 1.051 148 V CA -0.575 61.844 62.300 0.197 0.000 0.893 148 V CB 1.769 33.734 31.823 0.236 0.000 0.999 148 V HN 0.462 nan 8.190 nan 0.000 0.426 149 V N 5.081 125.158 119.914 0.272 0.000 2.459 149 V HA 0.493 4.613 4.120 0.000 0.000 0.295 149 V C -0.336 175.985 176.094 0.380 0.000 1.029 149 V CA -0.619 61.857 62.300 0.293 0.000 0.874 149 V CB 1.999 33.942 31.823 0.199 0.000 0.985 149 V HN 0.585 nan 8.190 nan 0.000 0.438 150 V N 3.731 123.831 119.914 0.311 0.000 2.293 150 V HA 0.338 4.458 4.120 0.000 0.000 0.275 150 V C 0.323 176.548 176.094 0.218 0.000 1.021 150 V CA -0.185 62.283 62.300 0.280 0.000 0.815 150 V CB 1.452 33.434 31.823 0.266 0.000 1.025 150 V HN 0.861 nan 8.190 nan 0.000 0.448 151 S N 4.552 120.432 115.700 0.301 0.000 2.452 151 S HA 0.523 4.993 4.470 0.000 0.000 0.284 151 S C -0.297 174.387 174.600 0.139 0.000 1.171 151 S CA -0.433 57.938 58.200 0.285 0.000 1.064 151 S CB 0.938 64.431 63.200 0.489 0.000 0.967 151 S HN 0.466 nan 8.310 nan 0.000 0.484 152 V N 5.998 125.918 119.914 0.011 0.000 2.406 152 V HA 0.257 4.377 4.120 0.000 0.000 0.272 152 V C 0.523 176.712 176.094 0.159 0.000 1.043 152 V CA -0.770 61.565 62.300 0.059 0.000 0.915 152 V CB 0.915 32.767 31.823 0.047 0.000 0.988 152 V HN 0.864 nan 8.190 nan 0.000 0.466 153 N N 4.496 123.256 118.700 0.101 0.000 3.245 153 N HA 0.179 4.919 4.740 0.000 0.000 0.296 153 N C -0.318 175.211 175.510 0.032 0.000 1.254 153 N CA -0.424 52.657 53.050 0.051 0.000 1.190 153 N CB -0.264 38.233 38.487 0.017 0.000 1.460 153 N HN 0.654 nan 8.380 nan 0.000 0.538 154 Y N -0.587 119.764 120.300 0.084 0.000 2.457 154 Y HA 0.317 4.868 4.550 0.000 0.000 0.341 154 Y C 0.599 176.502 175.900 0.006 0.000 1.240 154 Y CA -1.079 57.041 58.100 0.034 0.000 1.437 154 Y CB 0.504 38.977 38.460 0.021 0.000 1.328 154 Y HN 0.030 nan 8.280 nan 0.000 0.588 155 R N 3.030 123.605 120.500 0.124 0.000 2.537 155 R HA 0.254 4.594 4.340 0.000 0.000 0.280 155 R C -0.386 176.026 176.300 0.187 0.000 1.058 155 R CA -0.144 55.932 56.100 -0.039 0.000 1.057 155 R CB 0.423 30.492 30.300 -0.386 0.000 0.973 155 R HN 0.761 nan 8.270 nan 0.000 0.438 156 R N 0.985 121.614 120.500 0.215 0.000 2.732 156 R HA 0.476 4.816 4.340 0.000 0.000 0.278 156 R C -0.397 176.056 176.300 0.255 0.000 0.976 156 R CA -0.692 55.546 56.100 0.230 0.000 0.963 156 R CB 1.780 32.123 30.300 0.072 0.000 1.150 156 R HN 0.612 nan 8.270 nan 0.000 0.478 157 A N 2.424 125.367 122.820 0.205 0.000 2.272 157 A HA 0.336 4.656 4.320 0.000 0.000 0.275 157 A C -1.713 175.866 177.584 -0.008 0.000 1.096 157 A CA -1.351 50.762 52.037 0.126 0.000 0.822 157 A CB -0.064 19.053 19.000 0.195 0.000 1.088 157 A HN 0.611 nan 8.150 nan 0.000 0.495 158 P HA -0.041 nan 4.420 nan 0.000 0.237 158 P C 0.266 177.534 177.300 -0.054 0.000 1.178 158 P CA 0.911 63.988 63.100 -0.039 0.000 0.766 158 P CB 0.210 31.870 31.700 -0.067 0.000 0.876 159 E N -0.521 119.636 120.200 -0.072 0.000 2.107 159 E HA -0.106 4.244 4.350 0.000 0.000 0.191 159 E C 0.168 176.524 176.600 -0.407 0.000 0.982 159 E CA 1.008 57.267 56.400 -0.235 0.000 0.809 159 E CB -0.698 28.805 29.700 -0.329 0.000 0.756 159 E HN 0.548 nan 8.360 nan 0.000 0.459 160 H N 0.405 119.487 119.070 0.020 0.000 2.638 160 H HA 0.363 4.919 4.556 0.000 0.000 0.303 160 H C -0.231 175.097 175.328 0.001 0.000 1.034 160 H CA -0.636 55.419 56.048 0.012 0.000 1.225 160 H CB 0.815 30.603 29.762 0.043 0.000 1.394 160 H HN -0.085 nan 8.280 nan 0.000 0.477 161 R N 1.080 121.574 120.500 -0.010 0.000 2.531 161 R HA 0.134 4.474 4.340 0.000 0.000 0.260 161 R C -0.274 175.810 176.300 -0.360 0.000 1.144 161 R CA -1.034 54.956 56.100 -0.183 0.000 1.171 161 R CB 0.744 30.913 30.300 -0.218 0.000 1.199 161 R HN 0.555 nan 8.270 nan 0.000 0.594 162 Y N 2.983 122.637 120.300 -1.076 0.000 2.987 162 Y HA -0.081 4.469 4.550 0.000 0.000 0.339 162 Y C -1.560 174.083 175.900 -0.428 0.000 1.272 162 Y CA -0.494 56.987 58.100 -1.033 0.000 1.562 162 Y CB 0.502 38.277 38.460 -1.142 0.000 1.253 162 Y HN 0.384 nan 8.280 nan 0.000 0.604 163 P HA 0.172 nan 4.420 nan 0.000 0.262 163 P C 0.561 177.600 177.300 -0.434 0.000 1.651 163 P CA 0.096 62.547 63.100 -1.081 0.000 1.119 163 P CB -0.353 30.687 31.700 -1.099 0.000 1.552 164 C N 0.544 119.698 119.300 -0.243 0.000 2.413 164 C HA -0.122 4.338 4.460 0.000 0.000 0.276 164 C C 2.995 177.969 174.990 -0.027 0.000 1.236 164 C CA 1.658 60.630 59.018 -0.076 0.000 1.735 164 C CB -1.597 26.149 27.740 0.011 0.000 2.031 164 C HN 0.360 nan 8.230 nan 0.000 0.474 165 A N -0.558 122.252 122.820 -0.016 0.000 1.908 165 A HA -0.198 4.122 4.320 0.000 0.000 0.218 165 A C 1.921 179.465 177.584 -0.067 0.000 1.181 165 A CA 1.730 53.725 52.037 -0.070 0.000 0.627 165 A CB -1.019 17.843 19.000 -0.230 0.000 0.818 165 A HN 0.762 nan 8.150 nan 0.000 0.445 166 Y N 0.092 120.352 120.300 -0.067 0.000 2.200 166 Y HA -0.222 4.328 4.550 0.000 0.000 0.290 166 Y C 2.407 178.304 175.900 -0.006 0.000 1.137 166 Y CA 0.402 58.453 58.100 -0.081 0.000 1.163 166 Y CB -0.291 38.127 38.460 -0.070 0.000 0.988 166 Y HN 0.282 nan 8.280 nan 0.000 0.518 167 D N 0.459 120.940 120.400 0.135 0.000 2.116 167 D HA -0.183 4.457 4.640 0.000 0.000 0.193 167 D C 1.513 177.932 176.300 0.199 0.000 0.998 167 D CA 1.585 55.673 54.000 0.146 0.000 0.836 167 D CB -0.482 40.354 40.800 0.060 0.000 0.951 167 D HN 0.377 nan 8.370 nan 0.000 0.449 168 D N -0.041 120.446 120.400 0.145 0.000 2.144 168 D HA -0.074 4.567 4.640 0.000 0.000 0.199 168 D C 2.182 178.631 176.300 0.248 0.000 0.984 168 D CA 1.235 55.336 54.000 0.169 0.000 0.834 168 D CB -0.615 40.286 40.800 0.167 0.000 0.955 168 D HN 0.288 nan 8.370 nan 0.000 0.465 169 G N 0.121 109.061 108.800 0.234 0.000 2.408 169 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 169 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 169 G C 1.483 176.603 174.900 0.368 0.000 1.150 169 G CA 0.342 45.641 45.100 0.332 0.000 0.776 169 G HN 0.320 nan 8.290 nan 0.000 0.542 170 W N 1.593 122.969 121.300 0.127 0.000 2.379 170 W HA -0.142 4.518 4.660 0.000 0.000 0.307 170 W C 2.238 178.841 176.519 0.139 0.000 1.200 170 W CA 1.722 59.136 57.345 0.115 0.000 1.297 170 W CB -0.431 29.073 29.460 0.074 0.000 1.140 170 W HN 0.226 nan 8.180 nan 0.000 0.507 171 T N 1.393 116.034 114.554 0.145 0.000 2.737 171 T HA -0.218 4.132 4.350 0.000 0.000 0.269 171 T C 1.938 176.676 174.700 0.062 0.000 1.040 171 T CA 2.149 64.279 62.100 0.051 0.000 1.142 171 T CB -0.645 68.287 68.868 0.107 0.000 0.861 171 T HN 0.268 nan 8.240 nan 0.000 0.456 172 A N 0.944 123.844 122.820 0.133 0.000 1.897 172 A HA 0.109 4.429 4.320 0.000 0.000 0.215 172 A C 2.212 179.909 177.584 0.188 0.000 1.181 172 A CA 0.975 53.126 52.037 0.190 0.000 0.620 172 A CB -0.668 18.459 19.000 0.211 0.000 0.821 172 A HN 0.400 nan 8.150 nan 0.000 0.443 173 L N 0.097 121.362 121.223 0.070 0.000 1.994 173 L HA -0.133 4.207 4.340 0.000 0.000 0.208 173 L C 2.174 178.943 176.870 -0.167 0.000 1.071 173 L CA 2.319 57.138 54.840 -0.035 0.000 0.745 173 L CB -0.636 41.366 42.059 -0.094 0.000 0.892 173 L HN 0.327 nan 8.230 nan 0.000 0.431 174 K N -1.457 118.718 120.400 -0.375 0.000 2.063 174 K HA -0.269 4.051 4.320 0.000 0.000 0.208 174 K C 1.943 178.481 176.600 -0.103 0.000 1.048 174 K CA 2.060 58.140 56.287 -0.344 0.000 0.928 174 K CB -0.622 31.603 32.500 -0.460 0.000 0.713 174 K HN 0.524 nan 8.250 nan 0.000 0.442 175 W N 1.347 122.562 121.300 -0.141 0.000 2.335 175 W HA -0.254 4.406 4.660 0.000 0.000 0.311 175 W C 1.722 178.218 176.519 -0.038 0.000 1.213 175 W CA 1.304 58.615 57.345 -0.056 0.000 1.274 175 W CB -0.354 29.101 29.460 -0.007 0.000 1.148 175 W HN -0.241 nan 8.180 nan 0.000 0.498 176 V N 1.039 120.981 119.914 0.048 0.000 2.295 176 V HA -0.374 3.746 4.120 0.000 0.000 0.246 176 V C 2.396 178.342 176.094 -0.246 0.000 1.049 176 V CA 2.082 64.292 62.300 -0.150 0.000 1.024 176 V CB -0.931 30.939 31.823 0.078 0.000 0.648 176 V HN 0.170 nan 8.190 nan 0.000 0.447 177 M N 0.851 120.345 119.600 -0.178 0.000 2.106 177 M HA -0.125 4.355 4.480 0.000 0.000 0.259 177 M C 2.245 178.423 176.300 -0.203 0.000 1.068 177 M CA 2.278 57.473 55.300 -0.174 0.000 1.100 177 M CB -1.557 30.946 32.600 -0.162 0.000 1.351 177 M HN 0.614 nan 8.290 nan 0.000 0.404 178 S N -0.286 115.264 115.700 -0.250 0.000 2.754 178 S HA 0.052 4.522 4.470 0.000 0.000 0.223 178 S C 0.370 174.775 174.600 -0.325 0.000 0.951 178 S CA -0.172 57.882 58.200 -0.244 0.000 0.954 178 S CB -0.131 62.953 63.200 -0.195 0.000 0.780 178 S HN 0.349 nan 8.310 nan 0.000 0.509 179 Q N 1.283 120.849 119.800 -0.391 0.000 2.348 179 Q HA 0.378 4.718 4.340 0.000 0.000 0.265 179 Q C -2.164 173.696 176.000 -0.233 0.000 0.998 179 Q CA -2.332 53.231 55.803 -0.400 0.000 0.831 179 Q CB 1.622 29.971 28.738 -0.649 0.000 1.251 179 Q HN 0.106 nan 8.270 nan 0.000 0.456 180 P HA -0.239 nan 4.420 nan 0.000 0.217 180 P C 1.398 178.656 177.300 -0.071 0.000 1.162 180 P CA 2.369 65.406 63.100 -0.104 0.000 0.901 180 P CB -0.049 31.600 31.700 -0.084 0.000 0.793 181 F N -1.777 118.135 119.950 -0.064 0.000 2.333 181 F HA -0.122 4.405 4.527 0.000 0.000 0.300 181 F C 2.100 177.973 175.800 0.121 0.000 1.083 181 F CA 1.404 59.410 58.000 0.011 0.000 1.395 181 F CB -1.521 37.465 39.000 -0.023 0.000 1.056 181 F HN -0.108 nan 8.300 nan 0.000 0.529 182 M N -0.430 119.187 119.600 0.029 0.000 2.562 182 M HA 0.090 4.570 4.480 0.000 0.000 0.257 182 M C 0.875 177.114 176.300 -0.102 0.000 1.099 182 M CA 0.235 55.574 55.300 0.065 0.000 1.099 182 M CB -0.766 31.800 32.600 -0.056 0.000 1.427 182 M HN 0.269 nan 8.290 nan 0.000 0.489 183 R N 0.835 121.271 120.500 -0.106 0.000 2.459 183 R HA 0.373 4.713 4.340 0.000 0.000 0.281 183 R C 0.327 176.502 176.300 -0.209 0.000 1.050 183 R CA -0.044 55.947 56.100 -0.181 0.000 1.055 183 R CB 0.998 31.227 30.300 -0.119 0.000 1.045 183 R HN 0.213 nan 8.270 nan 0.000 0.495 191 R N 1.431 121.800 120.500 -0.218 0.000 2.612 191 R HA 0.396 4.736 4.340 0.000 0.000 0.273 191 R C -0.334 175.927 176.300 -0.065 0.000 1.376 191 R CA 0.038 56.045 56.100 -0.156 0.000 1.171 191 R CB 0.464 30.698 30.300 -0.110 0.000 1.151 191 R HN 0.420 nan 8.270 nan 0.000 0.560 192 V N 4.705 124.539 119.914 -0.133 0.000 2.432 192 V HA 0.318 4.438 4.120 0.000 0.000 0.275 192 V C -0.088 175.914 176.094 -0.153 0.000 1.043 192 V CA -0.297 61.983 62.300 -0.034 0.000 0.925 192 V CB 0.604 32.405 31.823 -0.036 0.000 0.985 192 V HN 0.441 nan 8.190 nan 0.000 0.466 193 F N 4.512 124.481 119.950 0.031 0.000 2.480 193 F HA 0.631 5.158 4.527 0.000 0.000 0.329 193 F C 0.024 175.883 175.800 0.098 0.000 1.091 193 F CA -0.753 57.286 58.000 0.065 0.000 0.972 193 F CB 1.628 40.675 39.000 0.079 0.000 1.150 193 F HN 0.194 nan 8.300 nan 0.000 0.467 194 L N 2.341 123.731 121.223 0.279 0.000 2.307 194 L HA 0.608 4.948 4.340 0.000 0.000 0.284 194 L C -0.181 176.860 176.870 0.286 0.000 1.023 194 L CA -0.394 54.615 54.840 0.282 0.000 0.810 194 L CB 1.774 43.989 42.059 0.260 0.000 1.231 194 L HN 0.594 nan 8.230 nan 0.000 0.423 195 S N 1.414 117.290 115.700 0.293 0.000 2.546 195 S HA 0.941 5.411 4.470 0.000 0.000 0.274 195 S C -0.715 174.016 174.600 0.218 0.000 1.121 195 S CA -0.233 58.133 58.200 0.276 0.000 0.887 195 S CB 2.011 65.418 63.200 0.345 0.000 1.094 195 S HN 0.866 nan 8.310 nan 0.000 0.474 196 G N 2.238 111.110 108.800 0.120 0.000 2.547 196 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 196 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 196 G C -2.218 172.639 174.900 -0.072 0.000 1.471 196 G CA -0.661 44.337 45.100 -0.170 0.000 0.798 196 G HN 0.741 nan 8.290 nan 0.000 0.504 197 D N -0.544 119.789 120.400 -0.113 0.000 2.272 197 D HA 0.729 5.369 4.640 0.000 0.000 0.247 197 D C 0.819 177.032 176.300 -0.144 0.000 0.990 197 D CA 0.327 54.274 54.000 -0.090 0.000 0.931 197 D CB 1.666 42.472 40.800 0.009 0.000 1.195 197 D HN 1.105 nan 8.370 nan 0.000 0.477 198 S N 1.197 116.824 115.700 -0.122 0.000 3.949 198 S HA -0.346 4.125 4.470 0.000 0.000 0.626 198 S C 1.648 175.999 174.600 -0.414 0.000 2.168 198 S CA 2.784 60.861 58.200 -0.205 0.000 4.124 198 S CB -1.855 61.259 63.200 -0.145 0.000 0.220 198 S HN 1.237 nan 8.310 nan 0.000 0.750 199 S N 1.334 116.656 115.700 -0.631 0.000 2.387 199 S HA -0.036 4.434 4.470 0.000 0.000 0.230 199 S C 2.176 176.264 174.600 -0.852 0.000 1.035 199 S CA 2.145 59.658 58.200 -1.145 0.000 1.014 199 S CB -1.712 60.356 63.200 -1.887 0.000 0.836 199 S HN 1.713 nan 8.310 nan 0.000 0.466 200 G N 1.293 109.738 108.800 -0.592 0.000 2.432 200 G HA2 0.101 4.061 3.960 0.000 0.000 0.219 200 G HA3 0.101 4.061 3.960 0.000 0.000 0.219 200 G C 1.391 176.102 174.900 -0.314 0.000 1.135 200 G CA 0.632 45.453 45.100 -0.465 0.000 0.767 200 G HN 0.676 nan 8.290 nan 0.000 0.550 201 G N 0.741 109.371 108.800 -0.283 0.000 2.402 201 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 201 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 201 G C 1.703 176.485 174.900 -0.197 0.000 1.162 201 G CA 1.047 46.036 45.100 -0.185 0.000 0.777 201 G HN 0.462 nan 8.290 nan 0.000 0.539 202 N N 0.979 119.482 118.700 -0.329 0.000 2.069 202 N HA -0.108 4.632 4.740 0.000 0.000 0.191 202 N C 2.318 177.911 175.510 0.138 0.000 1.031 202 N CA 1.307 54.276 53.050 -0.135 0.000 0.852 202 N CB -0.230 38.246 38.487 -0.019 0.000 1.018 202 N HN 0.382 nan 8.380 nan 0.000 0.423 203 I N 1.329 121.870 120.570 -0.049 0.000 2.179 203 I HA -0.239 3.931 4.170 0.000 0.000 0.242 203 I C 2.611 178.549 176.117 -0.298 0.000 1.088 203 I CA 1.162 62.356 61.300 -0.178 0.000 1.357 203 I CB -0.455 37.135 38.000 -0.683 0.000 1.051 203 I HN 0.129 nan 8.210 nan 0.000 0.409 204 A N 0.424 123.097 122.820 -0.246 0.000 1.892 204 A HA -0.362 3.958 4.320 0.000 0.000 0.218 204 A C 2.202 179.843 177.584 0.096 0.000 1.188 204 A CA 2.555 54.596 52.037 0.006 0.000 0.631 204 A CB -1.207 17.893 19.000 0.167 0.000 0.822 204 A HN 0.620 nan 8.150 nan 0.000 0.447 205 H N -0.958 118.150 119.070 0.063 0.000 2.290 205 H HA -0.198 4.358 4.556 0.000 0.000 0.298 205 H C 2.049 177.384 175.328 0.011 0.000 1.087 205 H CA 2.359 58.495 56.048 0.147 0.000 1.291 205 H CB -0.358 29.506 29.762 0.171 0.000 1.369 205 H HN 0.632 nan 8.280 nan 0.000 0.492 206 H N -0.781 118.180 119.070 -0.181 0.000 2.389 206 H HA -0.074 4.482 4.556 0.000 0.000 0.299 206 H C 2.575 177.745 175.328 -0.263 0.000 1.081 206 H CA 1.477 57.281 56.048 -0.407 0.000 1.345 206 H CB -0.169 29.094 29.762 -0.831 0.000 1.393 206 H HN 0.297 nan 8.280 nan 0.000 0.520 207 V N 1.176 121.063 119.914 -0.045 0.000 2.490 207 V HA -0.213 3.907 4.120 0.000 0.000 0.250 207 V C 2.776 178.952 176.094 0.137 0.000 1.061 207 V CA 1.354 63.716 62.300 0.103 0.000 1.064 207 V CB -0.886 31.023 31.823 0.144 0.000 0.670 207 V HN 0.441 nan 8.190 nan 0.000 0.461 208 A N -0.183 122.677 122.820 0.066 0.000 1.898 208 A HA -0.129 4.191 4.320 0.000 0.000 0.216 208 A C 2.392 180.058 177.584 0.136 0.000 1.181 208 A CA 1.861 53.927 52.037 0.049 0.000 0.620 208 A CB -0.599 18.361 19.000 -0.067 0.000 0.819 208 A HN 0.324 nan 8.150 nan 0.000 0.442 209 V N 0.040 120.019 119.914 0.108 0.000 2.287 209 V HA -0.279 3.841 4.120 0.000 0.000 0.248 209 V C 2.655 178.746 176.094 -0.005 0.000 1.053 209 V CA 2.415 64.737 62.300 0.035 0.000 1.027 209 V CB -0.809 30.875 31.823 -0.232 0.000 0.646 209 V HN 0.681 nan 8.190 nan 0.000 0.447 210 R N 0.224 120.685 120.500 -0.065 0.000 2.081 210 R HA -0.162 4.178 4.340 0.000 0.000 0.235 210 R C 2.302 178.551 176.300 -0.085 0.000 1.131 210 R CA 1.708 57.684 56.100 -0.206 0.000 0.960 210 R CB -0.561 29.476 30.300 -0.439 0.000 0.856 210 R HN 0.480 nan 8.270 nan 0.000 0.436 211 A N 0.571 123.514 122.820 0.204 0.000 1.908 211 A HA -0.161 4.159 4.320 0.000 0.000 0.218 211 A C 2.368 180.049 177.584 0.161 0.000 1.181 211 A CA 1.878 54.117 52.037 0.338 0.000 0.627 211 A CB -0.957 18.202 19.000 0.264 0.000 0.818 211 A HN 0.561 nan 8.150 nan 0.000 0.445 212 A N -0.161 122.726 122.820 0.112 0.000 1.877 212 A HA -0.173 4.148 4.320 0.000 0.000 0.216 212 A C 1.759 179.386 177.584 0.071 0.000 1.186 212 A CA 1.830 53.928 52.037 0.102 0.000 0.620 212 A CB -0.644 18.464 19.000 0.179 0.000 0.822 212 A HN 0.433 nan 8.150 nan 0.000 0.443 213 D N -0.156 120.264 120.400 0.034 0.000 2.263 213 D HA -0.088 4.552 4.640 0.000 0.000 0.208 213 D C 1.232 177.535 176.300 0.006 0.000 0.971 213 D CA 1.045 55.045 54.000 -0.001 0.000 0.867 213 D CB -0.100 40.668 40.800 -0.055 0.000 0.929 213 D HN 0.646 nan 8.370 nan 0.000 0.492 214 E N -0.823 119.399 120.200 0.038 0.000 2.548 214 E HA 0.256 4.606 4.350 0.000 0.000 0.206 214 E C 0.701 177.369 176.600 0.113 0.000 1.005 214 E CA -0.059 56.389 56.400 0.079 0.000 0.951 214 E CB 0.994 30.770 29.700 0.127 0.000 1.035 214 E HN 0.121 nan 8.360 nan 0.000 0.470 215 G N 1.846 110.698 108.800 0.087 0.000 2.273 215 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 215 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 215 G C 0.149 175.092 174.900 0.072 0.000 1.047 215 G CA 0.260 45.401 45.100 0.068 0.000 0.869 215 G HN 0.154 nan 8.290 nan 0.000 0.502 216 V N 0.197 120.173 119.914 0.105 0.000 2.394 216 V HA 0.542 4.662 4.120 0.000 0.000 0.282 216 V C 0.738 176.845 176.094 0.022 0.000 1.031 216 V CA -0.473 61.871 62.300 0.073 0.000 0.881 216 V CB 1.614 33.513 31.823 0.127 0.000 0.982 216 V HN 0.429 nan 8.190 nan 0.000 0.451 217 K N 4.566 124.949 120.400 -0.028 0.000 2.339 217 K HA 0.467 4.787 4.320 0.000 0.000 0.286 217 K C -0.792 175.739 176.600 -0.115 0.000 1.050 217 K CA -0.219 56.024 56.287 -0.073 0.000 0.956 217 K CB 0.930 33.378 32.500 -0.087 0.000 0.990 217 K HN 0.552 nan 8.250 nan 0.000 0.475 218 V N 5.602 125.422 119.914 -0.157 0.000 2.443 218 V HA 0.198 4.318 4.120 0.000 0.000 0.293 218 V C 1.149 177.036 176.094 -0.345 0.000 1.021 218 V CA -0.919 61.248 62.300 -0.222 0.000 0.848 218 V CB 1.235 32.957 31.823 -0.168 0.000 0.998 218 V HN 1.123 nan 8.190 nan 0.000 0.424 219 C N 3.331 122.295 119.300 -0.559 0.000 2.419 219 C HA 0.353 4.813 4.460 0.000 0.000 0.283 219 C C 1.317 175.850 174.990 -0.762 0.000 1.373 219 C CA 0.730 59.285 59.018 -0.772 0.000 1.781 219 C CB -1.268 25.752 27.740 -1.199 0.000 1.886 219 C HN 1.062 nan 8.230 nan 0.000 0.520 220 G N -0.430 108.003 108.800 -0.612 0.000 2.411 220 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 220 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 220 G C -1.974 173.102 174.900 0.293 0.000 1.542 220 G CA -0.585 44.554 45.100 0.065 0.000 0.814 220 G HN 0.059 nan 8.290 nan 0.000 0.557 221 N N -0.333 118.566 118.700 0.332 0.000 2.405 221 N HA 0.669 5.409 4.740 0.000 0.000 0.299 221 N C -0.666 174.944 175.510 0.166 0.000 1.075 221 N CA -0.435 52.754 53.050 0.231 0.000 0.884 221 N CB 2.060 40.636 38.487 0.148 0.000 1.194 221 N HN 0.431 nan 8.380 nan 0.000 0.491 222 I N 2.526 123.178 120.570 0.136 0.000 2.448 222 I HA 0.297 4.467 4.170 0.000 0.000 0.281 222 I C -0.714 175.422 176.117 0.032 0.000 1.027 222 I CA -0.399 60.893 61.300 -0.013 0.000 1.111 222 I CB 1.111 39.082 38.000 -0.048 0.000 1.236 222 I HN 0.163 nan 8.210 nan 0.000 0.452 223 L N 7.232 128.463 121.223 0.014 0.000 2.305 223 L HA 0.559 4.899 4.340 0.000 0.000 0.284 223 L C -0.914 175.948 176.870 -0.014 0.000 1.013 223 L CA -0.785 54.072 54.840 0.029 0.000 0.819 223 L CB 1.700 43.813 42.059 0.090 0.000 1.227 223 L HN 0.443 nan 8.230 nan 0.000 0.417 224 L N 4.487 125.666 121.223 -0.072 0.000 2.318 224 L HA 0.406 4.746 4.340 0.000 0.000 0.277 224 L C 0.205 177.033 176.870 -0.070 0.000 1.008 224 L CA -0.364 54.385 54.840 -0.152 0.000 0.846 224 L CB 0.911 42.649 42.059 -0.535 0.000 1.220 224 L HN 0.507 nan 8.230 nan 0.000 0.423 225 N N 1.738 120.474 118.700 0.060 0.000 2.714 225 N HA -0.206 4.534 4.740 0.000 0.000 0.252 225 N C 0.199 175.701 175.510 -0.014 0.000 1.014 225 N CA 0.976 54.083 53.050 0.095 0.000 0.735 225 N CB -0.508 38.097 38.487 0.197 0.000 0.924 225 N HN 0.817 nan 8.380 nan 0.000 0.540 226 A N 0.283 123.058 122.820 -0.076 0.000 2.565 226 A HA 0.136 4.456 4.320 0.000 0.000 0.237 226 A C 1.014 178.343 177.584 -0.425 0.000 1.053 226 A CA 0.139 52.001 52.037 -0.292 0.000 0.755 226 A CB 0.208 19.014 19.000 -0.323 0.000 0.980 226 A HN 0.476 nan 8.150 nan 0.000 0.506 227 M N 3.503 122.781 119.600 -0.538 0.000 2.105 227 M HA 0.600 5.080 4.480 0.000 0.000 0.350 227 M C -1.712 174.396 176.300 -0.319 0.000 1.308 227 M CA 0.293 55.416 55.300 -0.295 0.000 1.108 227 M CB -0.388 32.039 32.600 -0.288 0.000 1.622 227 M HN 0.577 nan 8.290 nan 0.000 0.468 228 F N 2.488 122.698 119.950 0.433 0.000 2.613 228 F HA 0.886 5.413 4.527 0.000 0.000 0.314 228 F C 0.461 176.459 175.800 0.331 0.000 1.075 228 F CA -0.717 57.509 58.000 0.377 0.000 0.945 228 F CB 2.233 41.301 39.000 0.114 0.000 1.310 228 F HN 0.627 nan 8.300 nan 0.000 0.467 229 G N -0.584 108.281 108.800 0.107 0.000 2.870 229 G HA2 0.747 4.707 3.960 0.000 0.000 0.299 229 G HA3 0.747 4.707 3.960 0.000 0.000 0.299 229 G C -1.247 173.553 174.900 -0.167 0.000 1.324 229 G CA -0.534 44.494 45.100 -0.121 0.000 0.808 229 G HN 1.064 nan 8.290 nan 0.000 0.535 230 G N -2.429 106.269 108.800 -0.169 0.000 2.451 230 G HA2 0.550 4.511 3.960 0.000 0.000 0.292 230 G HA3 0.550 4.511 3.960 0.000 0.000 0.292 230 G C 0.703 175.559 174.900 -0.074 0.000 1.427 230 G CA 1.142 46.173 45.100 -0.114 0.000 0.792 230 G HN 1.330 nan 8.290 nan 0.000 0.498 231 T N -3.043 111.480 114.554 -0.051 0.000 2.777 231 T HA 0.329 4.679 4.350 0.000 0.000 0.266 231 T C 1.187 175.890 174.700 0.005 0.000 1.040 231 T CA 2.279 64.365 62.100 -0.023 0.000 1.141 231 T CB -0.574 68.281 68.868 -0.022 0.000 0.868 231 T HN 1.347 nan 8.240 nan 0.000 0.444 232 E N 2.061 122.266 120.200 0.008 0.000 2.349 232 E HA 0.512 4.862 4.350 0.000 0.000 0.265 232 E C -0.028 176.596 176.600 0.040 0.000 1.064 232 E CA -0.954 55.460 56.400 0.023 0.000 0.886 232 E CB 0.288 30.000 29.700 0.019 0.000 1.036 232 E HN 0.328 nan 8.360 nan 0.000 0.413 233 R N 0.973 121.503 120.500 0.049 0.000 2.441 233 R HA 0.375 4.715 4.340 0.000 0.000 0.284 233 R C 0.629 176.965 176.300 0.061 0.000 1.070 233 R CA -0.079 56.060 56.100 0.065 0.000 1.047 233 R CB 0.729 31.070 30.300 0.069 0.000 1.016 233 R HN 0.861 nan 8.270 nan 0.000 0.477 234 T N -2.334 112.264 114.554 0.074 0.000 2.824 234 T HA 0.109 4.459 4.350 0.000 0.000 0.277 234 T C 1.166 175.907 174.700 0.067 0.000 0.975 234 T CA -0.736 61.404 62.100 0.068 0.000 0.966 234 T CB 1.376 70.291 68.868 0.079 0.000 1.054 234 T HN 0.506 nan 8.240 nan 0.000 0.533 235 E N 0.495 120.730 120.200 0.059 0.000 2.051 235 E HA -0.176 4.174 4.350 0.000 0.000 0.192 235 E C 2.297 178.938 176.600 0.068 0.000 0.991 235 E CA 1.940 58.374 56.400 0.056 0.000 0.799 235 E CB -0.567 29.161 29.700 0.047 0.000 0.748 235 E HN 0.809 nan 8.360 nan 0.000 0.449 236 S N 0.367 116.112 115.700 0.075 0.000 2.382 236 S HA -0.160 4.310 4.470 0.000 0.000 0.228 236 S C 1.881 176.543 174.600 0.103 0.000 1.027 236 S CA 1.278 59.531 58.200 0.088 0.000 0.991 236 S CB -0.395 62.860 63.200 0.091 0.000 0.823 236 S HN 0.285 nan 8.310 nan 0.000 0.469 237 E N 1.500 121.765 120.200 0.108 0.000 2.085 237 E HA -0.139 4.211 4.350 0.000 0.000 0.194 237 E C 2.520 179.183 176.600 0.105 0.000 0.994 237 E CA 1.366 57.837 56.400 0.119 0.000 0.801 237 E CB -0.151 29.624 29.700 0.126 0.000 0.743 237 E HN 0.623 nan 8.360 nan 0.000 0.453 238 R N 0.373 120.925 120.500 0.087 0.000 2.073 238 R HA -0.039 4.301 4.340 0.000 0.000 0.229 238 R C 2.467 178.810 176.300 0.070 0.000 1.120 238 R CA 0.950 57.094 56.100 0.074 0.000 0.967 238 R CB -0.290 30.047 30.300 0.061 0.000 0.862 238 R HN 0.035 nan 8.270 nan 0.000 0.436 239 R N 1.206 121.750 120.500 0.073 0.000 2.066 239 R HA -0.055 4.285 4.340 0.000 0.000 0.232 239 R C 1.763 178.114 176.300 0.086 0.000 1.131 239 R CA 1.321 57.465 56.100 0.073 0.000 0.955 239 R CB -0.048 30.297 30.300 0.074 0.000 0.851 239 R HN 0.189 nan 8.270 nan 0.000 0.432 240 L N 0.594 121.882 121.223 0.109 0.000 2.585 240 L HA 0.103 4.443 4.340 0.000 0.000 0.226 240 L C 0.181 177.121 176.870 0.118 0.000 1.113 240 L CA -0.443 54.483 54.840 0.144 0.000 0.876 240 L CB 0.015 42.188 42.059 0.191 0.000 1.072 240 L HN 0.153 nan 8.230 nan 0.000 0.468 241 D N 1.116 121.576 120.400 0.099 0.000 2.581 241 D HA 0.076 4.716 4.640 0.000 0.000 0.238 241 D C 1.382 177.717 176.300 0.057 0.000 1.145 241 D CA 1.383 55.439 54.000 0.093 0.000 0.866 241 D CB 0.739 41.592 40.800 0.089 0.000 1.151 241 D HN 0.312 nan 8.370 nan 0.000 0.500 242 G N 4.517 113.352 108.800 0.059 0.000 2.189 242 G HA2 -0.345 3.615 3.960 0.000 0.000 0.267 242 G HA3 -0.345 3.615 3.960 0.000 0.000 0.267 242 G C 1.353 176.208 174.900 -0.075 0.000 0.975 242 G CA 0.673 45.782 45.100 0.015 0.000 0.644 242 G HN 0.544 nan 8.290 nan 0.000 0.537 243 K N -0.743 119.583 120.400 -0.124 0.000 2.186 243 K HA 0.152 4.472 4.320 0.000 0.000 0.202 243 K C 0.399 176.541 176.600 -0.765 0.000 1.052 243 K CA 0.935 56.974 56.287 -0.414 0.000 0.965 243 K CB 0.127 32.391 32.500 -0.394 0.000 0.746 243 K HN 0.559 nan 8.250 nan 0.000 0.457 244 Y N -0.054 120.155 120.300 -0.153 0.000 2.490 244 Y HA 0.176 4.726 4.550 0.000 0.000 0.346 244 Y C -0.113 175.603 175.900 -0.306 0.000 1.023 244 Y CA -0.791 57.077 58.100 -0.387 0.000 1.142 244 Y CB -0.030 38.332 38.460 -0.163 0.000 1.126 244 Y HN -0.035 nan 8.280 nan 0.000 0.647 245 F N -2.495 117.515 119.950 0.100 0.000 2.547 245 F HA -0.357 4.170 4.527 0.000 0.000 0.660 245 F C 0.267 176.102 175.800 0.058 0.000 0.492 245 F CA 0.528 58.544 58.000 0.027 0.000 0.849 245 F CB -1.152 37.842 39.000 -0.012 0.000 1.694 245 F HN -0.016 nan 8.300 nan 0.000 0.262 246 V N 1.435 121.509 119.914 0.265 0.000 2.567 246 V HA 0.567 4.687 4.120 0.000 0.000 0.289 246 V C 0.428 176.629 176.094 0.178 0.000 1.049 246 V CA 0.170 62.603 62.300 0.222 0.000 0.969 246 V CB 1.582 33.538 31.823 0.223 0.000 0.995 246 V HN 0.336 nan 8.190 nan 0.000 0.471 247 T N 1.614 116.277 114.554 0.182 0.000 2.887 247 T HA 0.581 4.931 4.350 0.000 0.000 0.288 247 T C 0.777 175.589 174.700 0.187 0.000 1.021 247 T CA -0.729 61.467 62.100 0.159 0.000 1.000 247 T CB 1.477 70.425 68.868 0.133 0.000 1.034 247 T HN 0.284 nan 8.240 nan 0.000 0.467 248 L N 1.020 122.346 121.223 0.170 0.000 2.131 248 L HA -0.102 4.238 4.340 0.000 0.000 0.210 248 L C 3.157 180.150 176.870 0.205 0.000 1.092 248 L CA 1.237 56.193 54.840 0.193 0.000 0.759 248 L CB -0.429 41.726 42.059 0.161 0.000 0.903 248 L HN 0.841 nan 8.230 nan 0.000 0.435 249 Q N 0.351 120.255 119.800 0.173 0.000 2.096 249 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 249 Q C 1.760 177.888 176.000 0.213 0.000 0.982 249 Q CA 2.332 58.239 55.803 0.173 0.000 0.850 249 Q CB 0.008 28.824 28.738 0.131 0.000 0.901 249 Q HN 0.751 nan 8.270 nan 0.000 0.422 250 D N -0.912 119.615 120.400 0.212 0.000 2.149 250 D HA -0.161 4.479 4.640 0.000 0.000 0.201 250 D C 1.727 178.256 176.300 0.381 0.000 0.972 250 D CA 0.548 54.689 54.000 0.235 0.000 0.835 250 D CB -0.113 40.847 40.800 0.266 0.000 0.966 250 D HN -0.019 nan 8.370 nan 0.000 0.476 251 R N 0.826 121.553 120.500 0.379 0.000 2.094 251 R HA -0.131 4.209 4.340 0.000 0.000 0.239 251 R C 1.680 178.252 176.300 0.454 0.000 1.137 251 R CA 1.596 57.938 56.100 0.403 0.000 0.943 251 R CB -1.069 29.461 30.300 0.383 0.000 0.850 251 R HN 0.383 nan 8.270 nan 0.000 0.433 252 D N -0.726 119.915 120.400 0.401 0.000 2.123 252 D HA -0.188 4.452 4.640 0.000 0.000 0.196 252 D C 1.714 178.196 176.300 0.303 0.000 0.992 252 D CA 0.855 55.073 54.000 0.363 0.000 0.833 252 D CB -0.452 40.497 40.800 0.248 0.000 0.954 252 D HN 0.299 nan 8.370 nan 0.000 0.455 253 W N 0.391 121.728 121.300 0.061 0.000 2.335 253 W HA -0.257 4.403 4.660 0.000 0.000 0.311 253 W C 2.082 178.534 176.519 -0.111 0.000 1.213 253 W CA 1.504 58.800 57.345 -0.082 0.000 1.274 253 W CB -0.527 28.789 29.460 -0.240 0.000 1.148 253 W HN 0.031 nan 8.180 nan 0.000 0.498 254 Y N -1.618 118.939 120.300 0.428 0.000 2.242 254 Y HA -0.218 4.332 4.550 0.000 0.000 0.291 254 Y C 2.234 178.149 175.900 0.024 0.000 1.137 254 Y CA 1.647 59.878 58.100 0.219 0.000 1.181 254 Y CB -1.112 37.409 38.460 0.102 0.000 0.989 254 Y HN -0.069 nan 8.280 nan 0.000 0.527 255 W N 0.641 122.105 121.300 0.273 0.000 2.335 255 W HA -0.232 4.428 4.660 0.000 0.000 0.311 255 W C 2.596 179.098 176.519 -0.029 0.000 1.213 255 W CA 1.411 58.833 57.345 0.128 0.000 1.274 255 W CB -0.310 29.225 29.460 0.125 0.000 1.148 255 W HN -0.100 nan 8.180 nan 0.000 0.498 256 K N 0.488 120.971 120.400 0.138 0.000 2.103 256 K HA -0.210 4.110 4.320 0.000 0.000 0.207 256 K C 2.107 178.574 176.600 -0.222 0.000 1.048 256 K CA 1.660 57.893 56.287 -0.090 0.000 0.930 256 K CB -0.374 32.019 32.500 -0.179 0.000 0.716 256 K HN 0.101 nan 8.250 nan 0.000 0.444 257 A N -0.119 122.509 122.820 -0.321 0.000 1.930 257 A HA -0.178 4.142 4.320 0.000 0.000 0.217 257 A C 2.008 179.522 177.584 -0.117 0.000 1.175 257 A CA 1.375 53.208 52.037 -0.341 0.000 0.627 257 A CB -0.640 18.105 19.000 -0.426 0.000 0.815 257 A HN 0.588 nan 8.150 nan 0.000 0.443 258 Y N -0.191 119.996 120.300 -0.188 0.000 2.389 258 Y HA 0.358 4.908 4.550 0.000 0.000 0.292 258 Y C 0.681 176.427 175.900 -0.257 0.000 1.117 258 Y CA -0.334 57.601 58.100 -0.276 0.000 1.195 258 Y CB -0.108 37.989 38.460 -0.605 0.000 1.076 258 Y HN 0.126 nan 8.280 nan 0.000 0.548 259 L N 2.476 123.521 121.223 -0.296 0.000 2.452 259 L HA 0.197 4.537 4.340 0.000 0.000 0.267 259 L C -1.993 174.647 176.870 -0.383 0.000 1.188 259 L CA -1.977 52.586 54.840 -0.462 0.000 0.821 259 L CB -0.015 41.866 42.059 -0.298 0.000 1.102 259 L HN 0.009 nan 8.230 nan 0.000 0.470 260 P HA -0.050 nan 4.420 nan 0.000 0.266 260 P C 0.144 177.345 177.300 -0.165 0.000 1.193 260 P CA 0.121 63.090 63.100 -0.218 0.000 0.770 260 P CB 0.400 32.005 31.700 -0.157 0.000 0.836 261 E N 1.719 121.846 120.200 -0.123 0.000 2.209 261 E HA -0.206 4.144 4.350 0.000 0.000 0.196 261 E C 0.857 177.409 176.600 -0.080 0.000 0.993 261 E CA 1.305 57.644 56.400 -0.102 0.000 0.819 261 E CB -0.265 29.384 29.700 -0.084 0.000 0.745 261 E HN 0.646 nan 8.360 nan 0.000 0.477 262 D N 0.458 120.817 120.400 -0.068 0.000 2.349 262 D HA 0.081 4.721 4.640 0.000 0.000 0.215 262 D C 0.704 176.977 176.300 -0.045 0.000 1.016 262 D CA 0.068 54.039 54.000 -0.049 0.000 0.870 262 D CB 0.196 40.974 40.800 -0.036 0.000 0.917 262 D HN -0.007 nan 8.370 nan 0.000 0.524 263 A N 1.190 123.972 122.820 -0.062 0.000 2.252 263 A HA 0.479 4.799 4.320 0.000 0.000 0.305 263 A C -0.160 177.394 177.584 -0.050 0.000 1.097 263 A CA -0.470 51.541 52.037 -0.044 0.000 0.849 263 A CB 0.946 19.899 19.000 -0.078 0.000 1.142 263 A HN 0.232 nan 8.150 nan 0.000 0.499 264 D N -1.469 118.910 120.400 -0.035 0.000 2.654 264 D HA 0.326 4.966 4.640 0.000 0.000 0.255 264 D C 0.287 176.546 176.300 -0.069 0.000 1.101 264 D CA -0.726 53.248 54.000 -0.044 0.000 1.116 264 D CB 0.581 41.360 40.800 -0.035 0.000 1.348 264 D HN 0.334 nan 8.370 nan 0.000 0.609 265 R N -0.846 119.594 120.500 -0.100 0.000 2.323 265 R HA 0.058 4.398 4.340 0.000 0.000 0.198 265 R C -0.098 176.089 176.300 -0.188 0.000 0.988 265 R CA 0.371 56.339 56.100 -0.220 0.000 1.041 265 R CB -0.018 30.125 30.300 -0.261 0.000 0.926 265 R HN 0.387 nan 8.270 nan 0.000 0.476 266 D N -0.443 119.897 120.400 -0.100 0.000 2.328 266 D HA -0.049 4.591 4.640 0.000 0.000 0.221 266 D C 0.235 176.496 176.300 -0.065 0.000 1.072 266 D CA 0.274 54.226 54.000 -0.079 0.000 0.850 266 D CB -0.107 40.656 40.800 -0.061 0.000 0.922 266 D HN 0.177 nan 8.370 nan 0.000 0.516 267 H N 2.213 121.182 119.070 -0.168 0.000 2.972 267 H HA -0.027 4.529 4.556 0.000 0.000 0.343 267 H C -1.423 173.811 175.328 -0.156 0.000 1.054 267 H CA -0.673 55.262 56.048 -0.187 0.000 1.412 267 H CB 1.512 31.121 29.762 -0.255 0.000 1.385 267 H HN -0.071 nan 8.280 nan 0.000 0.600 268 P HA -0.122 nan 4.420 nan 0.000 0.222 268 P C 1.069 178.498 177.300 0.216 0.000 1.147 268 P CA 1.510 64.588 63.100 -0.036 0.000 0.790 268 P CB 0.001 31.622 31.700 -0.130 0.000 0.780 269 A N -0.293 122.757 122.820 0.383 0.000 1.902 269 A HA -0.211 4.109 4.320 0.000 0.000 0.217 269 A C 2.592 180.467 177.584 0.484 0.000 1.181 269 A CA 1.900 54.166 52.037 0.381 0.000 0.623 269 A CB -1.741 17.392 19.000 0.221 0.000 0.818 269 A HN 0.348 nan 8.150 nan 0.000 0.443 270 C N -0.988 118.413 119.300 0.168 0.000 2.505 270 C HA 0.145 4.605 4.460 0.000 0.000 0.279 270 C C 1.109 176.077 174.990 -0.036 0.000 1.316 270 C CA 1.083 59.955 59.018 -0.245 0.000 1.720 270 C CB -0.844 26.444 27.740 -0.754 0.000 2.050 270 C HN 0.575 nan 8.230 nan 0.000 0.493 271 N N 0.093 118.788 118.700 -0.008 0.000 2.844 271 N HA 0.320 5.060 4.740 0.000 0.000 0.268 271 N C -1.836 173.654 175.510 -0.033 0.000 1.574 271 N CA -1.728 51.310 53.050 -0.019 0.000 0.838 271 N CB 0.893 39.341 38.487 -0.065 0.000 1.177 271 N HN 0.331 nan 8.380 nan 0.000 0.495 272 P HA -0.004 nan 4.420 nan 0.000 0.223 272 P C 0.205 177.206 177.300 -0.498 0.000 1.151 272 P CA 0.880 63.822 63.100 -0.264 0.000 0.787 272 P CB 0.042 31.492 31.700 -0.417 0.000 0.788 273 F N -0.505 119.389 119.950 -0.094 0.000 2.735 273 F HA 0.428 4.955 4.527 0.000 0.000 0.304 273 F C 1.701 177.455 175.800 -0.077 0.000 1.119 273 F CA -0.597 57.345 58.000 -0.097 0.000 1.280 273 F CB -0.020 38.896 39.000 -0.140 0.000 0.994 273 F HN -0.140 nan 8.300 nan 0.000 0.520 274 G N 0.807 109.633 108.800 0.044 0.000 2.531 274 G HA2 0.260 4.220 3.960 0.000 0.000 0.281 274 G HA3 0.260 4.220 3.960 0.000 0.000 0.281 274 G C -1.417 173.479 174.900 -0.007 0.000 1.382 274 G CA -0.865 44.244 45.100 0.015 0.000 1.045 274 G HN -0.081 nan 8.290 nan 0.000 0.533 275 P HA -0.039 nan 4.420 nan 0.000 0.225 275 P C 0.494 177.768 177.300 -0.044 0.000 1.148 275 P CA 0.868 63.951 63.100 -0.027 0.000 0.779 275 P CB 0.271 31.955 31.700 -0.028 0.000 0.780 276 N N -0.699 117.963 118.700 -0.064 0.000 2.204 276 N HA 0.116 4.857 4.740 0.000 0.000 0.219 276 N C 1.115 176.565 175.510 -0.101 0.000 1.151 276 N CA 0.107 53.102 53.050 -0.092 0.000 0.867 276 N CB 0.660 39.068 38.487 -0.132 0.000 1.043 276 N HN 0.108 nan 8.380 nan 0.000 0.516 277 G N 0.456 109.209 108.800 -0.077 0.000 2.508 277 G HA2 0.335 4.295 3.960 0.000 0.000 0.278 277 G HA3 0.335 4.295 3.960 0.000 0.000 0.278 277 G C -0.173 174.675 174.900 -0.088 0.000 1.389 277 G CA -0.311 44.728 45.100 -0.102 0.000 1.050 277 G HN 0.159 nan 8.290 nan 0.000 0.522 278 R N -0.358 120.068 120.500 -0.123 0.000 2.522 278 R HA 0.287 4.627 4.340 0.000 0.000 0.283 278 R C -0.718 175.556 176.300 -0.044 0.000 1.074 278 R CA -0.802 55.251 56.100 -0.079 0.000 0.925 278 R CB 1.327 31.570 30.300 -0.096 0.000 1.205 278 R HN 0.397 nan 8.270 nan 0.000 0.436 279 R N 3.335 123.862 120.500 0.044 0.000 2.615 279 R HA 0.253 4.593 4.340 0.000 0.000 0.270 279 R C 0.696 177.046 176.300 0.084 0.000 1.081 279 R CA -0.427 55.752 56.100 0.132 0.000 1.154 279 R CB 0.336 30.685 30.300 0.082 0.000 1.063 279 R HN 0.666 nan 8.270 nan 0.000 0.519 280 L N 0.650 121.956 121.223 0.139 0.000 2.959 280 L HA 0.276 4.616 4.340 0.000 0.000 0.259 280 L C 1.012 177.996 176.870 0.190 0.000 1.185 280 L CA -0.296 54.613 54.840 0.116 0.000 0.998 280 L CB 0.588 42.669 42.059 0.037 0.000 1.337 280 L HN 0.670 nan 8.230 nan 0.000 0.555 281 G N -0.234 108.601 108.800 0.057 0.000 2.265 281 G HA2 0.292 4.252 3.960 0.000 0.000 0.240 281 G HA3 0.292 4.252 3.960 0.000 0.000 0.240 281 G C 1.144 176.058 174.900 0.024 0.000 1.270 281 G CA 0.678 45.758 45.100 -0.032 0.000 0.901 281 G HN 0.462 nan 8.290 nan 0.000 0.507 282 G N 1.094 109.903 108.800 0.015 0.000 2.199 282 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 282 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 282 G C 0.504 175.478 174.900 0.123 0.000 0.982 282 G CA 0.377 45.511 45.100 0.056 0.000 0.632 282 G HN 0.780 nan 8.290 nan 0.000 0.529 283 L N 1.925 123.277 121.223 0.215 0.000 2.395 283 L HA 0.389 4.729 4.340 0.000 0.000 0.269 283 L C -1.242 175.790 176.870 0.270 0.000 1.133 283 L CA -1.795 53.170 54.840 0.209 0.000 0.812 283 L CB 0.818 42.986 42.059 0.181 0.000 1.125 283 L HN -0.051 nan 8.230 nan 0.000 0.452 284 P HA 0.004 nan 4.420 nan 0.000 0.226 284 P C -0.441 176.926 177.300 0.112 0.000 1.783 284 P CA -0.012 63.171 63.100 0.137 0.000 0.980 284 P CB -0.497 31.246 31.700 0.072 0.000 1.967 285 F N 1.992 121.882 119.950 -0.098 0.000 2.484 285 F HA 0.359 4.886 4.527 0.000 0.000 0.360 285 F C 0.867 176.580 175.800 -0.144 0.000 1.101 285 F CA -0.524 57.314 58.000 -0.271 0.000 1.251 285 F CB 0.824 39.338 39.000 -0.810 0.000 1.132 285 F HN 0.222 nan 8.300 nan 0.000 0.570 286 A N 6.306 128.653 122.820 -0.789 0.000 2.586 286 A HA 0.061 4.381 4.320 0.000 0.000 0.231 286 A C 0.187 177.615 177.584 -0.260 0.000 1.055 286 A CA -0.178 51.555 52.037 -0.508 0.000 0.756 286 A CB 0.005 18.678 19.000 -0.544 0.000 0.988 286 A HN 0.851 nan 8.150 nan 0.000 0.509 287 K N 0.835 121.236 120.400 0.002 0.000 2.319 287 K HA 0.349 4.669 4.320 0.000 0.000 0.265 287 K C -0.271 176.547 176.600 0.364 0.000 1.000 287 K CA 0.227 56.669 56.287 0.259 0.000 0.943 287 K CB 0.548 33.239 32.500 0.318 0.000 0.950 287 K HN 0.604 nan 8.250 nan 0.000 0.485 288 S N 1.522 117.445 115.700 0.371 0.000 2.500 288 S HA 0.358 4.828 4.470 0.000 0.000 0.301 288 S C -1.321 173.246 174.600 -0.055 0.000 1.092 288 S CA -0.798 57.523 58.200 0.201 0.000 1.030 288 S CB 1.113 64.463 63.200 0.249 0.000 1.031 288 S HN 0.388 nan 8.310 nan 0.000 0.483 289 L N 4.544 125.479 121.223 -0.481 0.000 2.298 289 L HA 0.642 4.982 4.340 0.000 0.000 0.284 289 L C -1.414 175.333 176.870 -0.205 0.000 1.013 289 L CA -0.190 54.314 54.840 -0.560 0.000 0.824 289 L CB 0.343 41.685 42.059 -1.193 0.000 1.221 289 L HN 0.637 nan 8.230 nan 0.000 0.418 290 I N 6.744 127.277 120.570 -0.061 0.000 2.390 290 I HA 0.357 4.527 4.170 0.000 0.000 0.283 290 I C -0.563 175.579 176.117 0.042 0.000 1.016 290 I CA -0.330 61.000 61.300 0.050 0.000 1.151 290 I CB 1.272 39.364 38.000 0.153 0.000 1.293 290 I HN 0.514 nan 8.210 nan 0.000 0.458 291 I N 7.136 127.734 120.570 0.047 0.000 2.315 291 I HA 0.334 4.504 4.170 0.000 0.000 0.291 291 I C -0.440 175.753 176.117 0.127 0.000 1.006 291 I CA -0.555 60.797 61.300 0.086 0.000 1.265 291 I CB 1.434 39.495 38.000 0.102 0.000 1.387 291 I HN 0.189 nan 8.210 nan 0.000 0.475 292 V N 4.968 124.945 119.914 0.104 0.000 2.483 292 V HA 0.283 4.403 4.120 0.000 0.000 0.297 292 V C -0.016 176.096 176.094 0.029 0.000 1.027 292 V CA -0.685 61.672 62.300 0.095 0.000 0.855 292 V CB 1.714 33.581 31.823 0.074 0.000 0.995 292 V HN 0.710 nan 8.190 nan 0.000 0.424 293 S N 3.420 119.168 115.700 0.081 0.000 2.481 293 S HA 0.225 4.695 4.470 0.000 0.000 0.276 293 S C 1.448 176.020 174.600 -0.046 0.000 1.247 293 S CA 0.227 58.403 58.200 -0.040 0.000 1.053 293 S CB 1.331 64.588 63.200 0.094 0.000 0.925 293 S HN 1.047 nan 8.310 nan 0.000 0.491 294 G N 2.487 111.211 108.800 -0.126 0.000 2.470 294 G HA2 -0.079 3.881 3.960 0.000 0.000 0.220 294 G HA3 -0.079 3.881 3.960 0.000 0.000 0.220 294 G C 0.754 175.617 174.900 -0.061 0.000 1.121 294 G CA 0.422 45.477 45.100 -0.075 0.000 0.766 294 G HN 0.674 nan 8.290 nan 0.000 0.553 295 L N 0.550 121.705 121.223 -0.113 0.000 2.700 295 L HA 0.243 4.583 4.340 0.000 0.000 0.234 295 L C 0.077 176.958 176.870 0.018 0.000 1.156 295 L CA -0.402 54.344 54.840 -0.158 0.000 0.946 295 L CB 0.272 41.983 42.059 -0.579 0.000 1.216 295 L HN 0.005 nan 8.230 nan 0.000 0.493 296 D N 1.578 122.020 120.400 0.071 0.000 2.295 296 D HA 0.080 4.720 4.640 0.000 0.000 0.248 296 D C 1.285 177.670 176.300 0.141 0.000 1.154 296 D CA -0.363 53.721 54.000 0.139 0.000 0.857 296 D CB 1.568 42.458 40.800 0.149 0.000 1.117 296 D HN 0.196 nan 8.370 nan 0.000 0.468 297 L N 2.396 123.719 121.223 0.167 0.000 2.450 297 L HA -0.048 4.292 4.340 0.000 0.000 0.224 297 L C 1.222 178.187 176.870 0.158 0.000 1.149 297 L CA 1.535 56.472 54.840 0.160 0.000 0.816 297 L CB -0.772 41.388 42.059 0.169 0.000 0.932 297 L HN 0.396 nan 8.230 nan 0.000 0.449 298 T N -3.851 110.805 114.554 0.171 0.000 3.163 298 T HA 0.053 4.403 4.350 0.000 0.000 0.252 298 T C 1.823 176.624 174.700 0.169 0.000 1.056 298 T CA 0.160 62.372 62.100 0.187 0.000 0.947 298 T CB -0.986 68.019 68.868 0.229 0.000 1.016 298 T HN 0.662 nan 8.240 nan 0.000 0.554 299 C N 0.692 120.074 119.300 0.137 0.000 2.413 299 C HA -0.096 4.364 4.460 0.000 0.000 0.277 299 C C 2.177 177.236 174.990 0.115 0.000 1.265 299 C CA 0.791 59.879 59.018 0.117 0.000 1.752 299 C CB -1.223 26.566 27.740 0.081 0.000 1.998 299 C HN 0.403 nan 8.230 nan 0.000 0.489 300 D N 1.171 121.634 120.400 0.106 0.000 2.116 300 D HA -0.135 4.505 4.640 0.000 0.000 0.193 300 D C 2.489 178.853 176.300 0.106 0.000 0.998 300 D CA 1.551 55.605 54.000 0.091 0.000 0.836 300 D CB -0.468 40.380 40.800 0.081 0.000 0.951 300 D HN 0.610 nan 8.370 nan 0.000 0.449 301 R N 0.224 120.809 120.500 0.142 0.000 2.096 301 R HA -0.090 4.250 4.340 0.000 0.000 0.235 301 R C 2.446 178.871 176.300 0.208 0.000 1.127 301 R CA 1.039 57.240 56.100 0.170 0.000 0.968 301 R CB -0.163 30.275 30.300 0.230 0.000 0.861 301 R HN 0.375 nan 8.270 nan 0.000 0.440 302 Q N 0.380 120.325 119.800 0.242 0.000 2.079 302 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 302 Q C 2.205 178.339 176.000 0.222 0.000 0.974 302 Q CA 1.157 57.127 55.803 0.279 0.000 0.840 302 Q CB -0.063 28.815 28.738 0.233 0.000 0.898 302 Q HN 0.365 nan 8.270 nan 0.000 0.430 303 L N 0.111 121.418 121.223 0.139 0.000 2.093 303 L HA -0.127 4.213 4.340 0.000 0.000 0.208 303 L C 2.531 179.425 176.870 0.039 0.000 1.085 303 L CA 0.811 55.700 54.840 0.081 0.000 0.755 303 L CB -0.620 41.470 42.059 0.053 0.000 0.904 303 L HN 0.199 nan 8.230 nan 0.000 0.435 304 A N -0.368 122.478 122.820 0.043 0.000 1.902 304 A HA -0.293 4.027 4.320 0.000 0.000 0.217 304 A C 2.217 179.757 177.584 -0.074 0.000 1.181 304 A CA 1.629 53.657 52.037 -0.015 0.000 0.623 304 A CB -0.905 18.101 19.000 0.011 0.000 0.818 304 A HN 0.498 nan 8.150 nan 0.000 0.443 305 Y N 0.677 120.889 120.300 -0.145 0.000 2.181 305 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 305 Y C 2.567 178.337 175.900 -0.216 0.000 1.146 305 Y CA 1.366 59.325 58.100 -0.235 0.000 1.164 305 Y CB -0.485 37.774 38.460 -0.336 0.000 0.982 305 Y HN 0.302 nan 8.280 nan 0.000 0.515 306 A N 0.193 122.962 122.820 -0.084 0.000 1.902 306 A HA -0.185 4.135 4.320 0.000 0.000 0.217 306 A C 1.930 179.367 177.584 -0.245 0.000 1.181 306 A CA 1.966 53.916 52.037 -0.145 0.000 0.623 306 A CB -0.815 18.192 19.000 0.012 0.000 0.818 306 A HN 0.558 nan 8.150 nan 0.000 0.443 307 D N 0.067 120.336 120.400 -0.217 0.000 2.144 307 D HA -0.028 4.612 4.640 0.000 0.000 0.200 307 D C 2.236 178.331 176.300 -0.341 0.000 0.978 307 D CA 1.385 55.254 54.000 -0.219 0.000 0.833 307 D CB -0.412 40.295 40.800 -0.155 0.000 0.961 307 D HN 0.421 nan 8.370 nan 0.000 0.470 308 A N 0.936 123.426 122.820 -0.550 0.000 1.902 308 A HA -0.139 4.181 4.320 0.000 0.000 0.217 308 A C 2.407 179.504 177.584 -0.812 0.000 1.181 308 A CA 0.902 52.414 52.037 -0.876 0.000 0.623 308 A CB -0.793 17.188 19.000 -1.699 0.000 0.818 308 A HN 0.190 nan 8.150 nan 0.000 0.443 309 L N -1.118 119.664 121.223 -0.735 0.000 1.989 309 L HA -0.243 4.097 4.340 0.000 0.000 0.211 309 L C 2.931 179.703 176.870 -0.163 0.000 1.071 309 L CA 1.778 56.408 54.840 -0.351 0.000 0.749 309 L CB -0.564 41.330 42.059 -0.276 0.000 0.890 309 L HN 0.393 nan 8.230 nan 0.000 0.431 310 R N -0.205 120.185 120.500 -0.184 0.000 2.094 310 R HA -0.191 4.149 4.340 0.000 0.000 0.239 310 R C 2.194 178.402 176.300 -0.154 0.000 1.137 310 R CA 1.536 57.557 56.100 -0.131 0.000 0.943 310 R CB -0.390 29.831 30.300 -0.130 0.000 0.850 310 R HN 0.339 nan 8.270 nan 0.000 0.433 311 E N 0.645 120.726 120.200 -0.198 0.000 2.209 311 E HA -0.163 4.187 4.350 0.000 0.000 0.196 311 E C 0.941 177.431 176.600 -0.183 0.000 0.993 311 E CA 1.077 57.369 56.400 -0.180 0.000 0.819 311 E CB -0.158 29.423 29.700 -0.198 0.000 0.745 311 E HN 0.331 nan 8.360 nan 0.000 0.477 312 D N -0.602 119.665 120.400 -0.221 0.000 2.328 312 D HA 0.108 4.748 4.640 0.000 0.000 0.226 312 D C 0.950 176.994 176.300 -0.427 0.000 1.066 312 D CA 0.694 54.550 54.000 -0.239 0.000 0.861 312 D CB 0.233 40.952 40.800 -0.136 0.000 0.912 312 D HN 0.267 nan 8.370 nan 0.000 0.521 313 G N 0.797 109.409 108.800 -0.314 0.000 2.136 313 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 313 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 313 G C 0.161 174.887 174.900 -0.290 0.000 0.989 313 G CA -0.186 44.744 45.100 -0.282 0.000 0.682 313 G HN 0.388 nan 8.290 nan 0.000 0.522 314 H N -0.547 118.551 119.070 0.048 0.000 2.544 314 H HA 0.485 5.041 4.556 0.000 0.000 0.342 314 H C -0.104 175.309 175.328 0.141 0.000 1.185 314 H CA -0.497 55.635 56.048 0.139 0.000 1.264 314 H CB 1.126 31.024 29.762 0.227 0.000 1.607 314 H HN 0.292 nan 8.280 nan 0.000 0.550 315 H N 1.147 120.371 119.070 0.257 0.000 2.517 315 H HA 0.374 4.930 4.556 0.000 0.000 0.317 315 H C -1.230 174.211 175.328 0.188 0.000 1.080 315 H CA -0.404 55.748 56.048 0.173 0.000 1.301 315 H CB 0.455 30.308 29.762 0.151 0.000 1.425 315 H HN 0.157 nan 8.280 nan 0.000 0.471 316 V N 5.913 125.658 119.914 -0.280 0.000 2.709 316 V HA 0.233 4.353 4.120 0.000 0.000 0.308 316 V C -0.353 175.620 176.094 -0.202 0.000 1.062 316 V CA -0.919 61.316 62.300 -0.110 0.000 0.901 316 V CB 2.205 33.994 31.823 -0.056 0.000 1.003 316 V HN 0.672 nan 8.190 nan 0.000 0.425 317 K N 3.274 123.647 120.400 -0.045 0.000 2.450 317 K HA 0.727 5.047 4.320 0.000 0.000 0.257 317 K C -1.515 175.075 176.600 -0.017 0.000 0.953 317 K CA -0.422 55.856 56.287 -0.014 0.000 0.844 317 K CB 1.871 34.422 32.500 0.084 0.000 1.103 317 K HN 0.496 nan 8.250 nan 0.000 0.429 318 V N 4.602 124.512 119.914 -0.006 0.000 2.427 318 V HA 0.307 4.427 4.120 0.000 0.000 0.286 318 V C -0.444 175.659 176.094 0.015 0.000 1.034 318 V CA -0.845 61.461 62.300 0.010 0.000 0.893 318 V CB 1.657 33.490 31.823 0.016 0.000 0.982 318 V HN 0.491 nan 8.190 nan 0.000 0.452 319 V N 5.664 125.590 119.914 0.019 0.000 2.313 319 V HA 0.347 4.467 4.120 0.000 0.000 0.278 319 V C -0.026 176.071 176.094 0.004 0.000 1.017 319 V CA -0.548 61.766 62.300 0.022 0.000 0.823 319 V CB 1.119 32.964 31.823 0.038 0.000 1.010 319 V HN 0.889 nan 8.190 nan 0.000 0.443 320 Q N 3.270 123.061 119.800 -0.015 0.000 2.296 320 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 320 Q C -0.852 175.058 176.000 -0.149 0.000 0.942 320 Q CA -0.381 55.388 55.803 -0.056 0.000 0.939 320 Q CB 1.744 30.465 28.738 -0.028 0.000 1.198 320 Q HN 0.731 nan 8.270 nan 0.000 0.429 321 C N 3.864 122.968 119.300 -0.328 0.000 2.248 321 C HA 0.105 4.565 4.460 0.000 0.000 0.320 321 C C 1.588 176.163 174.990 -0.691 0.000 1.065 321 C CA -0.668 57.841 59.018 -0.848 0.000 1.558 321 C CB -0.471 26.552 27.740 -1.196 0.000 1.787 321 C HN 0.892 nan 8.230 nan 0.000 0.426 322 E N 1.429 121.460 120.200 -0.281 0.000 2.160 322 E HA -0.193 4.157 4.350 0.000 0.000 0.195 322 E C 0.695 177.257 176.600 -0.062 0.000 0.991 322 E CA 1.530 57.875 56.400 -0.092 0.000 0.810 322 E CB -0.153 29.553 29.700 0.010 0.000 0.742 322 E HN 0.620 nan 8.360 nan 0.000 0.466 323 N N 1.079 119.843 118.700 0.106 0.000 2.322 323 N HA 0.173 4.913 4.740 0.000 0.000 0.194 323 N C -0.161 175.343 175.510 -0.011 0.000 1.126 323 N CA 0.568 53.666 53.050 0.079 0.000 0.845 323 N CB 0.737 39.317 38.487 0.154 0.000 0.976 323 N HN 0.232 nan 8.380 nan 0.000 0.475 324 A N 0.649 123.352 122.820 -0.195 0.000 2.309 324 A HA 0.519 4.839 4.320 0.000 0.000 0.298 324 A C 0.817 178.313 177.584 -0.146 0.000 1.165 324 A CA -0.478 51.398 52.037 -0.268 0.000 0.821 324 A CB 0.502 18.958 19.000 -0.906 0.000 1.102 324 A HN 0.207 nan 8.150 nan 0.000 0.500 325 T N -0.736 113.837 114.554 0.031 0.000 2.849 325 T HA 0.567 4.917 4.350 0.000 0.000 0.276 325 T C 0.596 175.459 174.700 0.271 0.000 0.971 325 T CA -0.076 62.113 62.100 0.147 0.000 0.949 325 T CB 0.379 69.465 68.868 0.363 0.000 1.093 325 T HN 1.668 nan 8.240 nan 0.000 0.545 326 V N -0.963 119.113 119.914 0.270 0.000 3.061 326 V HA 0.455 4.575 4.120 0.000 0.000 0.306 326 V C 1.715 177.834 176.094 0.041 0.000 1.118 326 V CA 0.257 62.681 62.300 0.207 0.000 1.231 326 V CB -0.764 31.149 31.823 0.150 0.000 0.956 326 V HN 1.892 nan 8.190 nan 0.000 0.499 327 G N 2.823 111.496 108.800 -0.213 0.000 2.189 327 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 327 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 327 G C 0.351 174.798 174.900 -0.756 0.000 0.975 327 G CA 1.154 45.846 45.100 -0.679 0.000 0.644 327 G HN 2.049 nan 8.290 nan 0.000 0.537 328 F N 0.928 120.630 119.950 -0.414 0.000 2.250 328 F HA -0.017 4.510 4.527 0.000 0.000 0.301 328 F C 2.155 177.892 175.800 -0.105 0.000 1.077 328 F CA 1.345 59.247 58.000 -0.164 0.000 1.348 328 F CB -0.845 38.177 39.000 0.037 0.000 1.040 328 F HN 0.402 nan 8.300 nan 0.000 0.509 329 Y N -0.195 119.600 120.300 -0.841 0.000 2.578 329 Y HA 0.310 4.860 4.550 0.000 0.000 0.297 329 Y C 1.378 177.184 175.900 -0.157 0.000 1.176 329 Y CA -0.096 57.678 58.100 -0.544 0.000 1.315 329 Y CB -1.235 36.775 38.460 -0.750 0.000 1.031 329 Y HN 0.195 nan 8.280 nan 0.000 0.524 330 L N 0.189 121.133 121.223 -0.464 0.000 2.529 330 L HA 0.238 4.578 4.340 0.000 0.000 0.223 330 L C 0.071 176.786 176.870 -0.258 0.000 1.113 330 L CA 0.257 54.900 54.840 -0.329 0.000 0.861 330 L CB 0.141 41.919 42.059 -0.469 0.000 1.012 330 L HN 0.170 nan 8.230 nan 0.000 0.461 331 L N 0.974 122.041 121.223 -0.260 0.000 2.410 331 L HA 0.383 4.723 4.340 0.000 0.000 0.270 331 L C -2.305 174.180 176.870 -0.641 0.000 0.983 331 L CA -1.519 53.099 54.840 -0.370 0.000 0.822 331 L CB 2.714 44.582 42.059 -0.319 0.000 1.285 331 L HN -0.271 nan 8.230 nan 0.000 0.409 332 P HA 0.126 nan 4.420 nan 0.000 0.212 332 P C -0.638 176.286 177.300 -0.627 0.000 1.816 332 P CA -0.103 62.123 63.100 -1.457 0.000 0.944 332 P CB -0.251 30.880 31.700 -0.949 0.000 1.896 333 N N -0.325 118.143 118.700 -0.387 0.000 2.240 333 N HA 0.058 4.798 4.740 0.000 0.000 0.240 333 N C -0.460 175.054 175.510 0.006 0.000 1.277 333 N CA -0.305 52.679 53.050 -0.111 0.000 0.873 333 N CB 0.104 38.547 38.487 -0.073 0.000 1.222 333 N HN 0.089 nan 8.380 nan 0.000 0.507 334 T N -4.210 110.367 114.554 0.039 0.000 2.883 334 T HA 0.427 4.777 4.350 0.000 0.000 0.301 334 T C 0.845 175.658 174.700 0.188 0.000 1.158 334 T CA -0.567 61.603 62.100 0.116 0.000 1.007 334 T CB 1.466 70.423 68.868 0.148 0.000 1.186 334 T HN -0.250 nan 8.240 nan 0.000 0.499 335 V N 1.125 121.103 119.914 0.107 0.000 2.332 335 V HA -0.198 3.922 4.120 0.000 0.000 0.248 335 V C 2.647 178.827 176.094 0.143 0.000 1.055 335 V CA 1.878 64.249 62.300 0.118 0.000 1.038 335 V CB -1.145 30.640 31.823 -0.064 0.000 0.651 335 V HN 0.899 nan 8.190 nan 0.000 0.450 336 H N -1.243 117.901 119.070 0.124 0.000 2.353 336 H HA -0.232 4.324 4.556 0.000 0.000 0.298 336 H C 2.141 177.654 175.328 0.309 0.000 1.103 336 H CA 2.204 58.301 56.048 0.083 0.000 1.293 336 H CB -0.637 28.985 29.762 -0.233 0.000 1.372 336 H HN 0.632 nan 8.280 nan 0.000 0.501 337 Y N 1.515 122.030 120.300 0.358 0.000 2.097 337 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 337 Y C 2.713 178.659 175.900 0.076 0.000 1.152 337 Y CA 1.925 60.157 58.100 0.221 0.000 1.136 337 Y CB -0.303 38.117 38.460 -0.067 0.000 0.975 337 Y HN 0.256 nan 8.280 nan 0.000 0.498 338 H N -0.155 119.111 119.070 0.327 0.000 2.389 338 H HA -0.129 4.427 4.556 0.000 0.000 0.299 338 H C 2.206 177.586 175.328 0.086 0.000 1.081 338 H CA 1.572 57.723 56.048 0.172 0.000 1.345 338 H CB -0.442 29.447 29.762 0.211 0.000 1.393 338 H HN 0.593 nan 8.280 nan 0.000 0.520 339 E N 1.065 121.413 120.200 0.245 0.000 2.038 339 E HA -0.136 4.214 4.350 0.000 0.000 0.195 339 E C 2.280 178.962 176.600 0.137 0.000 1.000 339 E CA 1.438 57.948 56.400 0.182 0.000 0.803 339 E CB 0.116 29.941 29.700 0.209 0.000 0.750 339 E HN 0.095 nan 8.360 nan 0.000 0.448 340 V N 1.138 121.146 119.914 0.157 0.000 2.343 340 V HA -0.273 3.847 4.120 0.000 0.000 0.247 340 V C 2.502 178.600 176.094 0.007 0.000 1.051 340 V CA 1.625 63.995 62.300 0.116 0.000 1.036 340 V CB -0.387 31.585 31.823 0.249 0.000 0.654 340 V HN 0.421 nan 8.190 nan 0.000 0.451 341 M N -0.529 119.020 119.600 -0.084 0.000 2.159 341 M HA -0.168 4.312 4.480 0.000 0.000 0.263 341 M C 2.151 178.441 176.300 -0.016 0.000 1.063 341 M CA 1.596 56.839 55.300 -0.095 0.000 1.110 341 M CB -1.173 31.311 32.600 -0.194 0.000 1.374 341 M HN 0.519 nan 8.290 nan 0.000 0.411 342 E N 0.390 120.605 120.200 0.025 0.000 2.047 342 E HA -0.182 4.168 4.350 0.000 0.000 0.191 342 E C 1.764 178.389 176.600 0.042 0.000 0.987 342 E CA 0.934 57.360 56.400 0.043 0.000 0.799 342 E CB 0.212 29.951 29.700 0.066 0.000 0.752 342 E HN 0.388 nan 8.360 nan 0.000 0.449 343 E N 0.493 120.722 120.200 0.049 0.000 2.118 343 E HA -0.191 4.159 4.350 0.000 0.000 0.195 343 E C 2.229 178.859 176.600 0.050 0.000 0.992 343 E CA 0.922 57.356 56.400 0.057 0.000 0.804 343 E CB -0.145 29.586 29.700 0.051 0.000 0.741 343 E HN 0.473 nan 8.360 nan 0.000 0.458 344 I N 0.533 121.098 120.570 -0.007 0.000 2.286 344 I HA -0.222 3.948 4.170 0.000 0.000 0.245 344 I C 2.708 178.799 176.117 -0.044 0.000 1.104 344 I CA 0.773 62.037 61.300 -0.060 0.000 1.397 344 I CB -0.254 37.635 38.000 -0.185 0.000 1.072 344 I HN 0.026 nan 8.210 nan 0.000 0.417 345 S N 0.726 116.403 115.700 -0.039 0.000 2.359 345 S HA -0.231 4.239 4.470 0.000 0.000 0.224 345 S C 1.709 176.307 174.600 -0.003 0.000 1.035 345 S CA 1.928 60.106 58.200 -0.037 0.000 1.018 345 S CB -0.296 62.896 63.200 -0.012 0.000 0.876 345 S HN 0.360 nan 8.310 nan 0.000 0.448 346 D N 0.204 120.629 120.400 0.043 0.000 2.123 346 D HA -0.076 4.564 4.640 0.000 0.000 0.196 346 D C 1.528 177.888 176.300 0.101 0.000 0.992 346 D CA 0.919 54.959 54.000 0.067 0.000 0.833 346 D CB -0.514 40.339 40.800 0.088 0.000 0.954 346 D HN 0.493 nan 8.370 nan 0.000 0.455 347 F N 1.062 120.999 119.950 -0.022 0.000 2.102 347 F HA -0.097 4.430 4.527 0.000 0.000 0.298 347 F C 2.118 177.909 175.800 -0.014 0.000 1.105 347 F CA 1.052 59.057 58.000 0.009 0.000 1.239 347 F CB -0.279 38.726 39.000 0.008 0.000 0.991 347 F HN -0.119 nan 8.300 nan 0.000 0.474 348 L N 0.052 121.195 121.223 -0.133 0.000 2.046 348 L HA -0.247 4.093 4.340 0.000 0.000 0.208 348 L C 2.262 179.035 176.870 -0.162 0.000 1.077 348 L CA 1.180 55.773 54.840 -0.412 0.000 0.747 348 L CB -0.905 40.855 42.059 -0.498 0.000 0.896 348 L HN 0.130 nan 8.230 nan 0.000 0.432 349 N N 0.440 119.086 118.700 -0.090 0.000 2.084 349 N HA -0.154 4.586 4.740 0.000 0.000 0.190 349 N C 1.871 177.359 175.510 -0.037 0.000 1.030 349 N CA 1.648 54.675 53.050 -0.040 0.000 0.849 349 N CB -0.411 38.065 38.487 -0.019 0.000 1.012 349 N HN 0.310 nan 8.380 nan 0.000 0.423 350 A N 0.503 123.289 122.820 -0.056 0.000 2.070 350 A HA -0.031 4.289 4.320 0.000 0.000 0.220 350 A C 1.466 178.986 177.584 -0.107 0.000 1.159 350 A CA 1.114 53.110 52.037 -0.068 0.000 0.656 350 A CB -0.120 18.848 19.000 -0.054 0.000 0.800 350 A HN 0.269 nan 8.150 nan 0.000 0.453 351 N N -1.046 117.586 118.700 -0.114 0.000 2.177 351 N HA 0.180 4.920 4.740 0.000 0.000 0.218 351 N C -0.112 175.397 175.510 -0.003 0.000 1.182 351 N CA -0.209 52.771 53.050 -0.117 0.000 0.882 351 N CB 0.530 38.846 38.487 -0.286 0.000 1.052 351 N HN 0.371 nan 8.380 nan 0.000 0.519 352 L N 0.000 121.254 121.223 0.052 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.879 54.840 0.065 0.000 0.813 352 L CB 0.000 42.099 42.059 0.067 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502