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 3ebl_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 SXXXAQARVF 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 0.000 174.734 174.700 0.057 0.000 1.109 14 T CA 0.000 62.108 62.100 0.013 0.000 1.349 14 T CB 0.000 68.880 68.868 0.019 0.000 0.612 15 V N -0.900 119.055 119.914 0.069 0.000 0.588 15 V HA -0.271 3.849 4.120 0.000 0.000 0.092 15 V C 1.197 177.367 176.094 0.126 0.000 1.830 15 V CA 1.714 64.072 62.300 0.096 0.000 3.401 15 V CB -2.192 29.717 31.823 0.143 0.000 0.689 15 V HN 1.478 nan 8.190 nan 0.000 0.712 16 V N 3.410 123.439 119.914 0.192 0.000 2.461 16 V HA 0.427 4.547 4.120 0.000 0.000 0.275 16 V C -1.792 174.434 176.094 0.221 0.000 1.047 16 V CA -1.147 61.311 62.300 0.263 0.000 0.955 16 V CB 0.787 32.889 31.823 0.466 0.000 0.988 16 V HN 0.476 nan 8.190 nan 0.000 0.471 17 P HA 0.012 nan 4.420 nan 0.000 0.265 17 P C 0.715 178.144 177.300 0.215 0.000 1.187 17 P CA -0.205 62.990 63.100 0.159 0.000 0.766 17 P CB 0.606 32.387 31.700 0.134 0.000 0.820 18 L N 3.619 124.941 121.223 0.164 0.000 2.042 18 L HA -0.218 4.122 4.340 0.000 0.000 0.210 18 L C 2.169 179.203 176.870 0.273 0.000 1.076 18 L CA 2.021 56.972 54.840 0.185 0.000 0.749 18 L CB -1.207 40.899 42.059 0.079 0.000 0.893 18 L HN 0.523 nan 8.230 nan 0.000 0.432 19 H N -1.821 117.312 119.070 0.106 0.000 2.389 19 H HA -0.134 4.422 4.556 0.000 0.000 0.299 19 H C 1.851 177.216 175.328 0.063 0.000 1.081 19 H CA 1.343 57.431 56.048 0.067 0.000 1.345 19 H CB 0.284 30.052 29.762 0.011 0.000 1.393 19 H HN 0.416 nan 8.280 nan 0.000 0.520 20 T N -0.177 114.497 114.554 0.201 0.000 2.684 20 T HA -0.242 4.108 4.350 0.000 0.000 0.267 20 T C 1.484 176.264 174.700 0.133 0.000 1.036 20 T CA 1.472 63.632 62.100 0.101 0.000 1.148 20 T CB -0.660 68.289 68.868 0.135 0.000 0.863 20 T HN 0.531 nan 8.240 nan 0.000 0.436 21 W N 1.432 122.841 121.300 0.182 0.000 2.335 21 W HA -0.174 4.486 4.660 0.000 0.000 0.311 21 W C 2.217 178.819 176.519 0.138 0.000 1.213 21 W CA 0.839 58.370 57.345 0.309 0.000 1.274 21 W CB -0.569 29.063 29.460 0.286 0.000 1.148 21 W HN -0.048 nan 8.180 nan 0.000 0.498 22 V N 0.607 120.744 119.914 0.371 0.000 2.307 22 V HA -0.296 3.824 4.120 0.000 0.000 0.245 22 V C 2.130 178.205 176.094 -0.031 0.000 1.045 22 V CA 1.948 64.365 62.300 0.194 0.000 1.024 22 V CB -1.091 30.857 31.823 0.209 0.000 0.651 22 V HN 0.284 nan 8.190 nan 0.000 0.449 23 L N -0.273 120.952 121.223 0.004 0.000 2.027 23 L HA -0.083 4.257 4.340 0.000 0.000 0.206 23 L C 2.182 178.961 176.870 -0.151 0.000 1.074 23 L CA 1.969 56.768 54.840 -0.068 0.000 0.745 23 L CB -0.445 41.590 42.059 -0.040 0.000 0.898 23 L HN 0.161 nan 8.230 nan 0.000 0.433 24 I N -0.971 119.384 120.570 -0.359 0.000 2.439 24 I HA -0.160 4.010 4.170 0.000 0.000 0.251 24 I C 2.467 178.218 176.117 -0.610 0.000 1.139 24 I CA 1.007 61.954 61.300 -0.589 0.000 1.438 24 I CB -1.562 35.708 38.000 -1.216 0.000 1.085 24 I HN 0.229 nan 8.210 nan 0.000 0.427 25 S N 1.305 116.609 115.700 -0.659 0.000 2.383 25 S HA -0.188 4.282 4.470 0.000 0.000 0.229 25 S C 1.873 176.276 174.600 -0.327 0.000 1.030 25 S CA 1.362 59.267 58.200 -0.492 0.000 1.002 25 S CB -0.366 62.364 63.200 -0.782 0.000 0.829 25 S HN 0.460 nan 8.310 nan 0.000 0.467 26 N N 0.778 119.290 118.700 -0.312 0.000 2.084 26 N HA -0.052 4.688 4.740 0.000 0.000 0.190 26 N C 1.408 176.675 175.510 -0.406 0.000 1.030 26 N CA 1.277 54.133 53.050 -0.322 0.000 0.849 26 N CB -0.432 37.836 38.487 -0.365 0.000 1.012 26 N HN 0.337 nan 8.380 nan 0.000 0.423 27 F N 1.766 121.427 119.950 -0.482 0.000 2.069 27 F HA -0.118 4.409 4.527 0.000 0.000 0.298 27 F C 2.534 177.876 175.800 -0.764 0.000 1.113 27 F CA 1.323 58.844 58.000 -0.798 0.000 1.214 27 F CB -0.509 37.989 39.000 -0.836 0.000 0.978 27 F HN 0.065 nan 8.300 nan 0.000 0.474 28 K N 0.780 121.021 120.400 -0.266 0.000 2.044 28 K HA -0.216 4.105 4.320 0.000 0.000 0.210 28 K C 2.015 178.574 176.600 -0.068 0.000 1.049 28 K CA 1.793 58.004 56.287 -0.126 0.000 0.927 28 K CB -0.483 31.988 32.500 -0.048 0.000 0.713 28 K HN 0.283 nan 8.250 nan 0.000 0.443 29 L N 0.571 121.731 121.223 -0.105 0.000 2.056 29 L HA -0.145 4.195 4.340 0.000 0.000 0.207 29 L C 2.537 179.389 176.870 -0.030 0.000 1.078 29 L CA 1.128 55.934 54.840 -0.057 0.000 0.749 29 L CB -0.403 41.615 42.059 -0.068 0.000 0.901 29 L HN 0.154 nan 8.230 nan 0.000 0.433 30 S N -0.960 114.698 115.700 -0.070 0.000 2.359 30 S HA -0.177 4.293 4.470 0.000 0.000 0.224 30 S C 1.953 176.686 174.600 0.222 0.000 1.035 30 S CA 1.219 59.437 58.200 0.030 0.000 1.018 30 S CB -0.387 62.804 63.200 -0.014 0.000 0.876 30 S HN 0.296 nan 8.310 nan 0.000 0.448 31 Y N 2.397 122.711 120.300 0.024 0.000 2.352 31 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 31 Y C 2.230 178.153 175.900 0.038 0.000 1.136 31 Y CA -0.211 57.939 58.100 0.084 0.000 1.227 31 Y CB -1.259 37.203 38.460 0.004 0.000 0.991 31 Y HN 0.213 nan 8.280 nan 0.000 0.545 32 N N 0.493 119.283 118.700 0.149 0.000 2.137 32 N HA -0.182 4.558 4.740 0.000 0.000 0.190 32 N C 1.852 177.356 175.510 -0.010 0.000 1.017 32 N CA 1.421 54.493 53.050 0.037 0.000 0.859 32 N CB -0.512 37.989 38.487 0.024 0.000 1.002 32 N HN 0.366 nan 8.380 nan 0.000 0.428 33 I N 0.186 120.764 120.570 0.013 0.000 2.617 33 I HA -0.103 4.067 4.170 0.000 0.000 0.256 33 I C 1.752 177.819 176.117 -0.083 0.000 1.167 33 I CA 0.511 61.795 61.300 -0.026 0.000 1.469 33 I CB 0.041 38.036 38.000 -0.008 0.000 1.098 33 I HN 0.038 nan 8.210 nan 0.000 0.436 34 L N -0.001 121.171 121.223 -0.085 0.000 2.307 34 L HA 0.051 4.391 4.340 0.000 0.000 0.211 34 L C 0.950 177.588 176.870 -0.387 0.000 1.099 34 L CA 0.273 54.929 54.840 -0.306 0.000 0.816 34 L CB -0.288 41.602 42.059 -0.282 0.000 0.952 34 L HN 0.065 nan 8.230 nan 0.000 0.455 35 R N 1.754 122.090 120.500 -0.273 0.000 2.370 35 R HA 0.195 4.535 4.340 0.000 0.000 0.309 35 R C -0.306 175.841 176.300 -0.256 0.000 1.059 35 R CA -0.053 55.714 56.100 -0.555 0.000 0.981 35 R CB 0.424 29.981 30.300 -1.238 0.000 0.972 35 R HN 0.198 nan 8.270 nan 0.000 0.437 36 R N 1.674 122.206 120.500 0.055 0.000 2.486 36 R HA 0.238 4.578 4.340 0.000 0.000 0.286 36 R C 0.863 177.347 176.300 0.308 0.000 0.999 36 R CA -0.324 55.860 56.100 0.140 0.000 0.993 36 R CB 1.178 31.564 30.300 0.143 0.000 1.084 36 R HN 0.670 nan 8.270 nan 0.000 0.487 37 A N 1.832 124.768 122.820 0.192 0.000 2.019 37 A HA -0.192 4.128 4.320 0.000 0.000 0.219 37 A C 1.245 178.961 177.584 0.220 0.000 1.164 37 A CA 1.825 53.992 52.037 0.217 0.000 0.644 37 A CB -0.429 18.641 19.000 0.117 0.000 0.805 37 A HN 0.852 nan 8.150 nan 0.000 0.449 38 D N -2.175 118.332 120.400 0.177 0.000 2.336 38 D HA 0.275 4.915 4.640 0.000 0.000 0.229 38 D C 1.123 177.472 176.300 0.081 0.000 1.061 38 D CA 0.822 54.886 54.000 0.106 0.000 0.875 38 D CB -0.631 40.212 40.800 0.071 0.000 0.904 38 D HN 0.737 nan 8.370 nan 0.000 0.525 39 G N -0.092 108.808 108.800 0.166 0.000 2.176 39 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 39 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 39 G C 0.508 175.414 174.900 0.010 0.000 0.979 39 G CA 0.626 45.650 45.100 -0.128 0.000 0.641 39 G HN 0.806 nan 8.290 nan 0.000 0.530 40 T N -2.169 112.518 114.554 0.222 0.000 2.897 40 T HA 0.750 5.100 4.350 0.000 0.000 0.278 40 T C -0.398 174.588 174.700 0.476 0.000 0.981 40 T CA -0.634 61.615 62.100 0.249 0.000 0.973 40 T CB 2.458 71.411 68.868 0.141 0.000 1.092 40 T HN 0.973 nan 8.240 nan 0.000 0.543 41 F N 0.210 120.276 119.950 0.192 0.000 2.551 41 F HA 0.413 4.940 4.527 0.000 0.000 0.316 41 F C -0.036 175.811 175.800 0.079 0.000 1.089 41 F CA -1.277 56.826 58.000 0.172 0.000 0.915 41 F CB 2.078 41.185 39.000 0.178 0.000 1.186 41 F HN 0.563 nan 8.300 nan 0.000 0.456 42 E N 4.560 124.329 120.200 -0.718 0.000 2.222 42 E HA -0.002 4.348 4.350 0.000 0.000 0.312 42 E C 1.215 177.506 176.600 -0.515 0.000 1.263 42 E CA 0.024 56.117 56.400 -0.512 0.000 1.356 42 E CB 0.068 29.498 29.700 -0.450 0.000 1.180 42 E HN 0.547 nan 8.360 nan 0.000 0.494 43 R N 1.500 121.941 120.500 -0.099 0.000 2.073 43 R HA -0.148 4.192 4.340 0.000 0.000 0.234 43 R C 0.987 177.351 176.300 0.106 0.000 1.134 43 R CA 1.740 57.960 56.100 0.200 0.000 0.952 43 R CB -0.026 30.439 30.300 0.275 0.000 0.850 43 R HN 0.156 nan 8.270 nan 0.000 0.433 44 D N -0.220 120.207 120.400 0.046 0.000 2.144 44 D HA -0.127 4.513 4.640 0.000 0.000 0.200 44 D C 1.730 178.068 176.300 0.063 0.000 0.978 44 D CA 0.985 55.017 54.000 0.054 0.000 0.833 44 D CB -0.260 40.551 40.800 0.018 0.000 0.961 44 D HN 0.174 nan 8.370 nan 0.000 0.470 45 L N 0.699 121.925 121.223 0.005 0.000 2.056 45 L HA 0.068 4.408 4.340 0.000 0.000 0.207 45 L C 2.168 179.103 176.870 0.107 0.000 1.078 45 L CA 1.863 56.721 54.840 0.030 0.000 0.749 45 L CB -0.981 41.047 42.059 -0.051 0.000 0.901 45 L HN 0.065 nan 8.230 nan 0.000 0.433 46 G N -1.001 107.833 108.800 0.057 0.000 2.446 46 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 46 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 46 G C 1.445 176.473 174.900 0.214 0.000 1.168 46 G CA 0.712 45.921 45.100 0.181 0.000 0.771 46 G HN 0.426 nan 8.290 nan 0.000 0.551 47 E N -0.242 120.074 120.200 0.192 0.000 2.077 47 E HA -0.156 4.194 4.350 0.000 0.000 0.193 47 E C 2.084 178.773 176.600 0.148 0.000 0.989 47 E CA 0.948 57.442 56.400 0.157 0.000 0.800 47 E CB -0.378 29.406 29.700 0.139 0.000 0.746 47 E HN 0.621 nan 8.360 nan 0.000 0.452 48 Y N 0.910 121.237 120.300 0.044 0.000 2.293 48 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 48 Y C 2.066 177.979 175.900 0.022 0.000 1.137 48 Y CA 1.141 59.256 58.100 0.024 0.000 1.202 48 Y CB -0.031 38.435 38.460 0.011 0.000 0.990 48 Y HN -0.068 nan 8.280 nan 0.000 0.537 49 L N -0.260 121.023 121.223 0.101 0.000 2.509 49 L HA 0.038 4.378 4.340 0.000 0.000 0.222 49 L C 0.338 177.198 176.870 -0.017 0.000 1.123 49 L CA 0.044 54.895 54.840 0.018 0.000 0.856 49 L CB -0.316 41.810 42.059 0.112 0.000 0.985 49 L HN 0.051 nan 8.230 nan 0.000 0.456 50 D N 1.165 121.588 120.400 0.038 0.000 2.414 50 D HA -0.027 4.613 4.640 0.000 0.000 0.242 50 D C 0.308 176.592 176.300 -0.026 0.000 1.129 50 D CA 0.056 54.090 54.000 0.058 0.000 0.885 50 D CB 0.680 41.550 40.800 0.117 0.000 1.198 50 D HN -0.080 nan 8.370 nan 0.000 0.437 51 R N 3.248 123.729 120.500 -0.033 0.000 2.216 51 R HA 0.392 4.732 4.340 0.000 0.000 0.332 51 R C -0.346 175.944 176.300 -0.017 0.000 1.056 51 R CA -0.345 55.720 56.100 -0.058 0.000 0.901 51 R CB 0.334 30.576 30.300 -0.097 0.000 1.039 51 R HN 0.442 nan 8.270 nan 0.000 0.456 52 R N 2.644 123.126 120.500 -0.029 0.000 2.795 52 R HA 0.471 4.811 4.340 0.000 0.000 0.275 52 R C -1.115 175.173 176.300 -0.020 0.000 0.981 52 R CA -1.055 55.038 56.100 -0.011 0.000 0.917 52 R CB 2.369 32.665 30.300 -0.007 0.000 1.202 52 R HN 0.457 nan 8.270 nan 0.000 0.469 53 V N -0.947 118.963 119.914 -0.006 0.000 2.823 53 V HA 0.656 4.776 4.120 0.000 0.000 0.312 53 V C -2.379 173.707 176.094 -0.014 0.000 1.072 53 V CA -2.317 59.975 62.300 -0.013 0.000 0.937 53 V CB 1.683 33.500 31.823 -0.009 0.000 1.013 53 V HN 0.667 nan 8.190 nan 0.000 0.430 54 P HA 0.416 nan 4.420 nan 0.000 0.274 54 P C -0.176 177.087 177.300 -0.063 0.000 1.256 54 P CA -0.088 62.989 63.100 -0.038 0.000 0.795 54 P CB 0.940 32.616 31.700 -0.039 0.000 1.038 55 A N 1.451 124.217 122.820 -0.089 0.000 2.366 55 A HA 0.355 4.675 4.320 0.000 0.000 0.249 55 A C 0.281 177.762 177.584 -0.172 0.000 1.084 55 A CA 0.039 51.977 52.037 -0.165 0.000 0.794 55 A CB -0.465 18.431 19.000 -0.173 0.000 1.034 55 A HN 0.665 nan 8.150 nan 0.000 0.491 56 N N -0.395 118.150 118.700 -0.258 0.000 2.503 56 N HA 0.425 5.165 4.740 0.000 0.000 0.287 56 N C 0.299 175.597 175.510 -0.353 0.000 1.096 56 N CA 0.166 53.082 53.050 -0.224 0.000 0.936 56 N CB 1.849 40.253 38.487 -0.138 0.000 1.570 56 N HN 0.568 nan 8.380 nan 0.000 0.504 57 A N 2.770 125.406 122.820 -0.307 0.000 1.972 57 A HA 0.063 4.383 4.320 0.000 0.000 0.219 57 A C 1.357 178.856 177.584 -0.142 0.000 1.169 57 A CA 1.596 53.462 52.037 -0.285 0.000 0.635 57 A CB -0.665 18.325 19.000 -0.016 0.000 0.810 57 A HN 0.811 nan 8.150 nan 0.000 0.446 58 R N 1.058 121.500 120.500 -0.095 0.000 2.449 58 R HA 0.442 4.782 4.340 0.000 0.000 0.296 58 R C -2.741 173.518 176.300 -0.068 0.000 1.047 58 R CA -1.353 54.713 56.100 -0.056 0.000 1.018 58 R CB -1.333 28.944 30.300 -0.039 0.000 0.962 58 R HN 0.376 nan 8.270 nan 0.000 0.428 59 P HA 0.138 nan 4.420 nan 0.000 0.268 59 P C -0.555 176.728 177.300 -0.028 0.000 1.205 59 P CA -0.287 62.792 63.100 -0.034 0.000 0.771 59 P CB 0.660 32.353 31.700 -0.012 0.000 0.858 60 L N 2.950 124.159 121.223 -0.024 0.000 2.333 60 L HA 0.270 4.610 4.340 0.000 0.000 0.280 60 L C 0.394 177.260 176.870 -0.007 0.000 1.004 60 L CA -0.666 54.164 54.840 -0.016 0.000 0.820 60 L CB 0.749 42.797 42.059 -0.018 0.000 1.247 60 L HN 0.491 nan 8.230 nan 0.000 0.416 61 E N 3.767 123.963 120.200 -0.005 0.000 2.257 61 E HA -0.291 4.059 4.350 0.000 0.000 0.224 61 E C 0.945 177.547 176.600 0.004 0.000 1.286 61 E CA 0.835 57.235 56.400 -0.000 0.000 0.716 61 E CB -0.916 28.784 29.700 -0.001 0.000 1.159 61 E HN 1.119 nan 8.360 nan 0.000 0.367 62 G N -2.067 106.736 108.800 0.004 0.000 2.175 62 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 62 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 62 G C 0.220 175.130 174.900 0.015 0.000 0.982 62 G CA 0.060 45.165 45.100 0.008 0.000 0.641 62 G HN 0.383 nan 8.290 nan 0.000 0.527 63 V N 1.022 120.946 119.914 0.018 0.000 2.555 63 V HA 0.783 4.904 4.120 0.000 0.000 0.302 63 V C 0.289 176.387 176.094 0.007 0.000 1.038 63 V CA -0.250 62.073 62.300 0.039 0.000 0.887 63 V CB 1.871 33.736 31.823 0.070 0.000 0.991 63 V HN 0.326 nan 8.190 nan 0.000 0.434 64 S N 2.172 117.863 115.700 -0.015 0.000 2.664 64 S HA 0.877 5.348 4.470 0.000 0.000 0.304 64 S C -0.283 174.128 174.600 -0.315 0.000 1.099 64 S CA -0.644 57.447 58.200 -0.181 0.000 1.003 64 S CB 1.935 65.025 63.200 -0.183 0.000 1.092 64 S HN 1.024 nan 8.310 nan 0.000 0.525 65 S N 0.558 115.826 115.700 -0.721 0.000 2.556 65 S HA 0.859 5.329 4.470 0.000 0.000 0.271 65 S C -1.676 172.264 174.600 -1.099 0.000 1.135 65 S CA -0.834 56.881 58.200 -0.808 0.000 0.858 65 S CB 0.797 63.547 63.200 -0.749 0.000 1.114 65 S HN 0.451 nan 8.310 nan 0.000 0.468 66 F N 0.043 119.861 119.950 -0.220 0.000 2.588 66 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 66 F C -0.685 175.054 175.800 -0.102 0.000 1.134 66 F CA -0.819 57.113 58.000 -0.114 0.000 0.961 66 F CB 1.526 40.492 39.000 -0.058 0.000 1.239 66 F HN 0.434 nan 8.300 nan 0.000 0.448 67 D N 0.801 121.257 120.400 0.094 0.000 2.255 67 D HA 0.353 4.993 4.640 0.000 0.000 0.249 67 D C -0.981 175.398 176.300 0.132 0.000 1.078 67 D CA 0.130 54.167 54.000 0.062 0.000 0.896 67 D CB 1.226 42.033 40.800 0.011 0.000 1.194 67 D HN 0.638 nan 8.370 nan 0.000 0.429 68 H N 0.648 119.686 119.070 -0.054 0.000 3.042 68 H HA 0.384 4.940 4.556 0.000 0.000 0.345 68 H C -1.028 174.196 175.328 -0.173 0.000 1.052 68 H CA -0.516 55.478 56.048 -0.091 0.000 1.311 68 H CB 0.587 30.294 29.762 -0.092 0.000 1.810 68 H HN 0.233 nan 8.280 nan 0.000 0.505 69 I N 7.072 127.281 120.570 -0.602 0.000 2.441 69 I HA 0.116 4.286 4.170 0.000 0.000 0.287 69 I C 1.225 176.958 176.117 -0.639 0.000 1.049 69 I CA 0.006 61.021 61.300 -0.475 0.000 1.381 69 I CB 1.001 38.823 38.000 -0.297 0.000 1.409 69 I HN 0.725 nan 8.210 nan 0.000 0.523 70 I N 0.684 120.984 120.570 -0.451 0.000 4.240 70 I HA 0.442 4.612 4.170 0.000 0.000 0.331 70 I C -0.420 175.585 176.117 -0.187 0.000 1.381 70 I CA 0.126 61.159 61.300 -0.444 0.000 1.136 70 I CB 0.797 38.268 38.000 -0.882 0.000 1.137 70 I HN 0.412 nan 8.210 nan 0.000 0.411 71 D N 1.014 121.330 120.400 -0.141 0.000 2.333 71 D HA 0.163 4.803 4.640 0.000 0.000 0.225 71 D C 0.271 176.539 176.300 -0.054 0.000 1.345 71 D CA -0.128 53.837 54.000 -0.059 0.000 0.971 71 D CB 1.598 42.383 40.800 -0.025 0.000 1.451 71 D HN -0.001 nan 8.370 nan 0.000 0.561 72 Q N 0.615 120.391 119.800 -0.040 0.000 2.123 72 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 72 Q C 2.108 178.099 176.000 -0.016 0.000 0.966 72 Q CA 1.595 57.378 55.803 -0.032 0.000 0.845 72 Q CB -0.060 28.664 28.738 -0.024 0.000 0.907 72 Q HN 0.611 nan 8.270 nan 0.000 0.439 73 S N -0.146 115.552 115.700 -0.004 0.000 2.399 73 S HA -0.217 4.253 4.470 0.000 0.000 0.235 73 S C 1.728 176.327 174.600 -0.000 0.000 1.063 73 S CA 1.799 60.002 58.200 0.004 0.000 1.070 73 S CB -0.733 62.475 63.200 0.014 0.000 0.904 73 S HN 0.372 nan 8.310 nan 0.000 0.456 74 V N -3.455 116.452 119.914 -0.012 0.000 3.477 74 V HA 0.727 4.847 4.120 0.000 0.000 0.297 74 V C 1.273 177.343 176.094 -0.040 0.000 1.433 74 V CA 0.113 62.398 62.300 -0.026 0.000 1.052 74 V CB -0.677 31.124 31.823 -0.037 0.000 0.895 74 V HN 1.042 nan 8.190 nan 0.000 0.438 75 G N 1.324 110.102 108.800 -0.037 0.000 2.221 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 75 G C -0.257 174.606 174.900 -0.061 0.000 1.041 75 G CA 0.502 45.575 45.100 -0.046 0.000 0.807 75 G HN 0.877 nan 8.290 nan 0.000 0.502 76 L N 0.564 121.746 121.223 -0.070 0.000 2.361 76 L HA 0.675 5.015 4.340 0.000 0.000 0.278 76 L C 0.367 177.166 176.870 -0.119 0.000 1.113 76 L CA -0.122 54.675 54.840 -0.072 0.000 0.849 76 L CB 0.815 42.846 42.059 -0.047 0.000 1.155 76 L HN 0.339 nan 8.230 nan 0.000 0.452 77 E N 3.641 123.784 120.200 -0.095 0.000 2.244 77 E HA 0.682 5.032 4.350 0.000 0.000 0.266 77 E C -1.419 175.124 176.600 -0.094 0.000 0.914 77 E CA -0.897 55.432 56.400 -0.118 0.000 0.794 77 E CB 1.966 31.620 29.700 -0.077 0.000 1.210 77 E HN 0.537 nan 8.360 nan 0.000 0.414 78 V N 0.615 120.457 119.914 -0.119 0.000 3.001 78 V HA 0.699 4.819 4.120 0.000 0.000 0.314 78 V C -0.942 175.144 176.094 -0.013 0.000 1.099 78 V CA -1.036 61.226 62.300 -0.062 0.000 0.989 78 V CB 1.871 33.622 31.823 -0.120 0.000 1.040 78 V HN 0.729 nan 8.190 nan 0.000 0.434 79 R N 2.144 122.665 120.500 0.035 0.000 2.393 79 R HA 0.733 5.073 4.340 0.000 0.000 0.315 79 R C -1.349 174.943 176.300 -0.013 0.000 0.952 79 R CA -0.653 55.428 56.100 -0.030 0.000 0.842 79 R CB 1.348 31.605 30.300 -0.072 0.000 1.163 79 R HN 0.870 nan 8.270 nan 0.000 0.450 80 I N 5.037 125.601 120.570 -0.011 0.000 2.331 80 I HA 0.270 4.440 4.170 0.000 0.000 0.292 80 I C -0.839 175.281 176.117 0.004 0.000 0.998 80 I CA -0.596 60.781 61.300 0.129 0.000 1.267 80 I CB 0.962 39.101 38.000 0.231 0.000 1.386 80 I HN 0.538 nan 8.210 nan 0.000 0.476 81 Y N 4.368 124.776 120.300 0.181 0.000 2.409 81 Y HA 0.766 5.316 4.550 0.000 0.000 0.339 81 Y C 0.246 176.224 175.900 0.130 0.000 1.033 81 Y CA -0.805 57.369 58.100 0.124 0.000 1.094 81 Y CB 1.762 40.261 38.460 0.065 0.000 1.210 81 Y HN 0.546 nan 8.280 nan 0.000 0.456 82 R N -0.397 120.258 120.500 0.258 0.000 2.692 82 R HA 0.930 5.270 4.340 0.000 0.000 0.269 82 R C -1.534 174.827 176.300 0.102 0.000 1.030 82 R CA -0.936 55.254 56.100 0.151 0.000 0.882 82 R CB 0.438 30.813 30.300 0.124 0.000 1.250 82 R HN 1.164 nan 8.270 nan 0.000 0.465 83 A N 0.758 123.601 122.820 0.039 0.000 2.450 83 A HA 0.797 5.117 4.320 0.000 0.000 0.255 83 A C 0.565 178.165 177.584 0.027 0.000 1.096 83 A CA 0.313 52.364 52.037 0.023 0.000 0.778 83 A CB -0.255 18.742 19.000 -0.006 0.000 1.031 83 A HN 2.096 nan 8.150 nan 0.000 0.494 104 L N 0.571 121.696 121.223 -0.163 0.000 2.362 104 L HA 0.420 4.760 4.340 0.000 0.000 0.219 104 L C 1.996 178.796 176.870 -0.117 0.000 1.134 104 L CA 3.116 57.870 54.840 -0.144 0.000 0.807 104 L CB -2.279 39.685 42.059 -0.157 0.000 0.927 104 L HN 1.375 nan 8.230 nan 0.000 0.447 105 T N -2.549 111.950 114.554 -0.092 0.000 3.145 105 T HA 0.359 4.709 4.350 0.000 0.000 0.255 105 T C 0.641 175.307 174.700 -0.056 0.000 1.039 105 T CA -0.140 61.918 62.100 -0.071 0.000 0.928 105 T CB -0.401 68.436 68.868 -0.052 0.000 1.029 105 T HN 0.479 nan 8.240 nan 0.000 0.554 106 D N 1.514 121.881 120.400 -0.055 0.000 2.363 106 D HA 0.492 5.132 4.640 0.000 0.000 0.240 106 D C 0.419 176.706 176.300 -0.023 0.000 1.236 106 D CA -0.014 53.965 54.000 -0.036 0.000 0.927 106 D CB 0.872 41.652 40.800 -0.033 0.000 1.150 106 D HN 0.400 nan 8.370 nan 0.000 0.458 107 A N 1.309 124.124 122.820 -0.010 0.000 2.320 107 A HA 0.451 4.771 4.320 0.000 0.000 0.287 107 A C -2.116 175.480 177.584 0.021 0.000 1.181 107 A CA -1.182 50.853 52.037 -0.003 0.000 0.831 107 A CB -0.149 18.849 19.000 -0.003 0.000 1.102 107 A HN 0.323 nan 8.150 nan 0.000 0.513 108 P HA 0.060 nan 4.420 nan 0.000 0.262 108 P C 0.170 177.507 177.300 0.063 0.000 1.151 108 P CA 0.854 63.972 63.100 0.030 0.000 0.757 108 P CB 0.252 31.943 31.700 -0.016 0.000 0.754 109 A N 3.590 126.496 122.820 0.143 0.000 2.445 109 A HA 0.404 4.724 4.320 0.000 0.000 0.242 109 A C 1.592 179.225 177.584 0.080 0.000 1.075 109 A CA 0.337 52.470 52.037 0.159 0.000 0.777 109 A CB 0.133 19.344 19.000 0.352 0.000 1.013 109 A HN 0.599 nan 8.150 nan 0.000 0.493 110 A N 1.870 124.727 122.820 0.062 0.000 1.872 110 A HA 0.366 4.686 4.320 0.000 0.000 0.214 110 A C 1.345 178.951 177.584 0.036 0.000 1.187 110 A CA 1.689 53.746 52.037 0.034 0.000 0.614 110 A CB -0.985 18.031 19.000 0.026 0.000 0.826 110 A HN 1.360 nan 8.150 nan 0.000 0.442 111 E N 1.387 121.626 120.200 0.065 0.000 2.290 111 E HA 0.481 4.831 4.350 0.000 0.000 0.277 111 E C -2.698 173.959 176.600 0.095 0.000 1.035 111 E CA -2.223 54.219 56.400 0.070 0.000 0.873 111 E CB -0.645 29.101 29.700 0.077 0.000 1.029 111 E HN 0.398 nan 8.360 nan 0.000 0.419 112 P HA 0.283 nan 4.420 nan 0.000 0.266 112 P C -0.643 176.709 177.300 0.086 0.000 1.195 112 P CA 0.177 63.265 63.100 -0.019 0.000 0.768 112 P CB -0.018 31.666 31.700 -0.027 0.000 0.838 113 F N 1.363 121.328 119.950 0.025 0.000 2.601 113 F HA 0.765 5.292 4.527 0.000 0.000 0.309 113 F C -3.002 172.836 175.800 0.062 0.000 1.089 113 F CA -3.246 54.773 58.000 0.031 0.000 0.940 113 F CB 1.330 40.344 39.000 0.023 0.000 1.273 113 F HN 0.092 nan 8.300 nan 0.000 0.450 114 P HA 0.258 nan 4.420 nan 0.000 0.278 114 P C -1.048 176.449 177.300 0.328 0.000 1.238 114 P CA -0.355 62.887 63.100 0.237 0.000 0.794 114 P CB 2.186 33.908 31.700 0.036 0.000 0.955 115 V N 4.999 125.084 119.914 0.285 0.000 2.334 115 V HA 0.292 4.412 4.120 0.000 0.000 0.281 115 V C 0.469 176.732 176.094 0.281 0.000 1.016 115 V CA -0.505 61.963 62.300 0.280 0.000 0.832 115 V CB 0.875 32.817 31.823 0.199 0.000 0.999 115 V HN 0.383 nan 8.190 nan 0.000 0.439 116 I N 6.345 127.057 120.570 0.236 0.000 2.297 116 I HA 0.391 4.561 4.170 0.000 0.000 0.291 116 I C -0.075 176.178 176.117 0.226 0.000 1.033 116 I CA -0.168 61.266 61.300 0.224 0.000 1.253 116 I CB 1.096 39.169 38.000 0.121 0.000 1.396 116 I HN 0.423 nan 8.210 nan 0.000 0.476 117 I N 6.746 127.435 120.570 0.197 0.000 2.322 117 I HA 0.163 4.333 4.170 0.000 0.000 0.292 117 I C -0.372 175.738 176.117 -0.012 0.000 1.060 117 I CA -0.130 61.207 61.300 0.062 0.000 1.309 117 I CB 0.316 38.344 38.000 0.045 0.000 1.415 117 I HN 0.422 nan 8.210 nan 0.000 0.492 118 F N 7.939 127.753 119.950 -0.226 0.000 2.436 118 F HA 0.567 5.094 4.527 -0.000 0.000 0.340 118 F C -1.119 174.405 175.800 -0.459 0.000 1.113 118 F CA -0.849 57.053 58.000 -0.163 0.000 1.022 118 F CB 0.931 39.961 39.000 0.049 0.000 1.128 118 F HN 0.133 nan 8.300 nan 0.000 0.466 119 F N 5.144 124.546 119.950 -0.914 0.000 2.427 119 F HA 0.297 4.824 4.527 0.000 0.000 0.348 119 F C -0.041 175.025 175.800 -1.223 0.000 1.125 119 F CA -0.879 56.687 58.000 -0.724 0.000 0.989 119 F CB 0.554 39.248 39.000 -0.511 0.000 1.165 119 F HN 0.574 nan 8.300 nan 0.000 0.442 120 H N 0.639 119.319 119.070 -0.649 0.000 2.836 120 H HA 0.514 5.070 4.556 0.000 0.000 0.368 120 H C 0.608 175.612 175.328 -0.539 0.000 1.164 120 H CA -0.393 55.116 56.048 -0.898 0.000 1.425 120 H CB 0.263 29.503 29.762 -0.871 0.000 1.414 120 H HN 0.682 nan 8.280 nan 0.000 0.614 121 G N -0.751 107.801 108.800 -0.414 0.000 2.504 121 G HA2 0.421 4.381 3.960 0.000 0.000 0.257 121 G HA3 0.421 4.381 3.960 0.000 0.000 0.257 121 G C 0.683 175.633 174.900 0.083 0.000 1.451 121 G CA -0.856 44.186 45.100 -0.098 0.000 1.059 121 G HN 1.591 nan 8.290 nan 0.000 0.550 122 G N -2.600 106.208 108.800 0.014 0.000 2.143 122 G HA2 0.069 4.029 3.960 0.000 0.000 0.175 122 G HA3 0.069 4.029 3.960 0.000 0.000 0.175 122 G C 0.604 175.393 174.900 -0.186 0.000 1.004 122 G CA 0.590 45.704 45.100 0.023 0.000 0.671 122 G HN 1.780 nan 8.290 nan 0.000 0.512 123 S N -1.841 113.630 115.700 -0.382 0.000 3.587 123 S HA -0.297 4.173 4.470 0.000 0.000 0.337 123 S C 1.255 175.672 174.600 -0.306 0.000 1.119 123 S CA 1.444 59.311 58.200 -0.556 0.000 0.976 123 S CB -1.764 60.843 63.200 -0.988 0.000 0.922 123 S HN 1.820 nan 8.310 nan 0.000 0.503 124 F N -4.561 115.242 119.950 -0.245 0.000 2.590 124 F HA -0.313 4.214 4.527 -0.000 0.000 0.471 124 F C 1.377 177.128 175.800 -0.081 0.000 0.551 124 F CA 1.102 58.996 58.000 -0.177 0.000 1.228 124 F CB -1.526 37.244 39.000 -0.383 0.000 1.862 124 F HN 0.343 nan 8.300 nan 0.000 0.271 125 V N -1.816 118.068 119.914 -0.049 0.000 3.013 125 V HA 0.146 4.266 4.120 0.000 0.000 0.238 125 V C 1.103 176.869 176.094 -0.546 0.000 1.161 125 V CA 0.875 62.972 62.300 -0.338 0.000 1.170 125 V CB 0.044 31.625 31.823 -0.404 0.000 0.917 125 V HN 0.212 nan 8.190 nan 0.000 0.478 126 H N -0.184 118.748 119.070 -0.230 0.000 2.559 126 H HA 0.669 5.225 4.556 0.000 0.000 0.343 126 H C 0.348 175.636 175.328 -0.066 0.000 1.209 126 H CA 0.390 56.330 56.048 -0.180 0.000 1.287 126 H CB 1.657 31.235 29.762 -0.306 0.000 1.650 126 H HN 0.292 nan 8.280 nan 0.000 0.567 127 S N -0.175 115.586 115.700 0.101 0.000 3.918 127 S HA -0.145 4.325 4.470 0.000 0.000 0.653 127 S C -0.250 174.036 174.600 -0.523 0.000 1.661 127 S CA 0.549 58.709 58.200 -0.068 0.000 1.805 127 S CB -0.644 62.600 63.200 0.074 0.000 0.331 127 S HN 0.919 nan 8.310 nan 0.000 1.611 128 S N -0.905 114.385 115.700 -0.683 0.000 2.588 128 S HA 0.732 5.202 4.470 0.000 0.000 0.269 128 S C 0.651 175.057 174.600 -0.324 0.000 1.157 128 S CA 0.537 58.416 58.200 -0.535 0.000 0.824 128 S CB 1.178 64.283 63.200 -0.159 0.000 1.126 128 S HN 1.921 nan 8.310 nan 0.000 0.464 129 A N 1.677 124.467 122.820 -0.051 0.000 2.019 129 A HA 0.022 4.342 4.320 0.000 0.000 0.219 129 A C 1.999 179.664 177.584 0.136 0.000 1.164 129 A CA 2.196 54.314 52.037 0.135 0.000 0.644 129 A CB -1.084 18.010 19.000 0.157 0.000 0.805 129 A HN 1.500 nan 8.150 nan 0.000 0.449 130 S N -0.556 115.179 115.700 0.059 0.000 2.558 130 S HA 0.118 4.588 4.470 0.000 0.000 0.217 130 S C 0.724 175.362 174.600 0.063 0.000 0.975 130 S CA 0.261 58.496 58.200 0.059 0.000 0.912 130 S CB -0.365 62.847 63.200 0.020 0.000 0.776 130 S HN 0.280 nan 8.310 nan 0.000 0.526 131 S N 2.801 118.546 115.700 0.075 0.000 2.544 131 S HA 0.101 4.572 4.470 0.000 0.000 0.290 131 S C 1.208 175.852 174.600 0.073 0.000 1.276 131 S CA -0.068 58.188 58.200 0.093 0.000 1.075 131 S CB 0.740 64.040 63.200 0.166 0.000 0.849 131 S HN 0.495 nan 8.310 nan 0.000 0.494 132 T N 3.762 118.329 114.554 0.021 0.000 2.759 132 T HA -0.154 4.196 4.350 0.000 0.000 0.269 132 T C 1.882 176.534 174.700 -0.080 0.000 1.042 132 T CA 1.693 63.782 62.100 -0.019 0.000 1.140 132 T CB -0.550 68.297 68.868 -0.036 0.000 0.864 132 T HN 0.804 nan 8.240 nan 0.000 0.455 133 I N -1.642 118.843 120.570 -0.141 0.000 2.335 133 I HA -0.177 3.993 4.170 0.000 0.000 0.251 133 I C 2.048 177.925 176.117 -0.401 0.000 1.129 133 I CA 1.698 62.804 61.300 -0.323 0.000 1.402 133 I CB -0.657 37.055 38.000 -0.481 0.000 1.069 133 I HN 0.128 nan 8.210 nan 0.000 0.424 134 Y N 1.098 121.372 120.300 -0.044 0.000 2.476 134 Y HA -0.005 4.545 4.550 -0.000 0.000 0.283 134 Y C 2.223 178.023 175.900 -0.166 0.000 1.109 134 Y CA 0.920 58.978 58.100 -0.069 0.000 1.246 134 Y CB -0.605 37.944 38.460 0.149 0.000 1.068 134 Y HN 0.243 nan 8.280 nan 0.000 0.552 135 D N -0.758 119.676 120.400 0.057 0.000 2.117 135 D HA -0.201 4.439 4.640 0.000 0.000 0.197 135 D C 2.440 178.653 176.300 -0.144 0.000 0.987 135 D CA 1.677 55.702 54.000 0.042 0.000 0.829 135 D CB -0.008 40.864 40.800 0.122 0.000 0.961 135 D HN 0.132 nan 8.370 nan 0.000 0.460 136 S N -1.025 114.585 115.700 -0.151 0.000 2.355 136 S HA -0.138 4.332 4.470 0.000 0.000 0.222 136 S C 1.893 176.308 174.600 -0.308 0.000 1.031 136 S CA 0.881 58.968 58.200 -0.188 0.000 0.993 136 S CB -0.470 62.633 63.200 -0.160 0.000 0.859 136 S HN 0.325 nan 8.310 nan 0.000 0.453 137 L N 1.635 122.617 121.223 -0.401 0.000 2.017 137 L HA -0.037 4.303 4.340 0.000 0.000 0.208 137 L C 2.500 178.793 176.870 -0.962 0.000 1.073 137 L CA 1.958 56.407 54.840 -0.652 0.000 0.745 137 L CB -1.191 40.457 42.059 -0.684 0.000 0.894 137 L HN 0.474 nan 8.230 nan 0.000 0.432 138 C N -0.495 118.269 119.300 -0.894 0.000 2.425 138 C HA -0.113 4.347 4.460 0.000 0.000 0.277 138 C C 2.766 177.343 174.990 -0.688 0.000 1.280 138 C CA 0.790 59.253 59.018 -0.925 0.000 1.744 138 C CB -1.130 25.871 27.740 -1.231 0.000 1.989 138 C HN 0.512 nan 8.230 nan 0.000 0.491 139 R N 0.493 120.654 120.500 -0.566 0.000 2.081 139 R HA -0.079 4.261 4.340 0.000 0.000 0.235 139 R C 2.490 178.702 176.300 -0.147 0.000 1.131 139 R CA 1.207 57.158 56.100 -0.248 0.000 0.960 139 R CB -0.267 29.956 30.300 -0.128 0.000 0.856 139 R HN 0.573 nan 8.270 nan 0.000 0.436 140 R N -0.285 120.102 120.500 -0.188 0.000 2.081 140 R HA -0.118 4.222 4.340 0.000 0.000 0.235 140 R C 2.120 178.456 176.300 0.060 0.000 1.131 140 R CA 1.276 57.332 56.100 -0.073 0.000 0.960 140 R CB -0.320 29.924 30.300 -0.093 0.000 0.856 140 R HN 0.148 nan 8.270 nan 0.000 0.436 141 F N 0.738 120.581 119.950 -0.179 0.000 2.095 141 F HA -0.178 4.349 4.527 0.000 0.000 0.298 141 F C 2.518 178.254 175.800 -0.106 0.000 1.104 141 F CA 0.569 58.472 58.000 -0.161 0.000 1.232 141 F CB -1.184 37.688 39.000 -0.214 0.000 0.987 141 F HN -0.236 nan 8.300 nan 0.000 0.475 142 V N 0.450 120.422 119.914 0.096 0.000 2.252 142 V HA -0.355 3.765 4.120 0.000 0.000 0.249 142 V C 2.392 178.512 176.094 0.043 0.000 1.056 142 V CA 2.139 64.477 62.300 0.064 0.000 1.022 142 V CB -0.740 31.123 31.823 0.068 0.000 0.641 142 V HN 0.300 nan 8.190 nan 0.000 0.445 143 K N -0.705 119.718 120.400 0.037 0.000 2.026 143 K HA -0.190 4.130 4.320 0.000 0.000 0.208 143 K C 2.123 178.741 176.600 0.031 0.000 1.048 143 K CA 1.337 57.643 56.287 0.031 0.000 0.929 143 K CB -0.461 32.057 32.500 0.030 0.000 0.713 143 K HN 0.212 nan 8.250 nan 0.000 0.439 144 L N 1.483 122.731 121.223 0.042 0.000 1.989 144 L HA -0.200 4.140 4.340 0.000 0.000 0.211 144 L C 2.432 179.297 176.870 -0.010 0.000 1.071 144 L CA 2.145 56.998 54.840 0.023 0.000 0.749 144 L CB -0.786 41.294 42.059 0.035 0.000 0.890 144 L HN 0.237 nan 8.230 nan 0.000 0.431 145 S N -1.956 113.733 115.700 -0.020 0.000 2.528 145 S HA -0.025 4.445 4.470 0.000 0.000 0.219 145 S C 0.789 175.387 174.600 -0.003 0.000 0.985 145 S CA -0.168 58.003 58.200 -0.049 0.000 0.914 145 S CB -0.188 62.961 63.200 -0.085 0.000 0.776 145 S HN 0.408 nan 8.310 nan 0.000 0.526 146 K N 1.213 121.619 120.400 0.010 0.000 3.078 146 K HA -0.139 4.181 4.320 0.000 0.000 0.261 146 K C 0.513 177.125 176.600 0.019 0.000 0.947 146 K CA 0.878 57.171 56.287 0.010 0.000 0.702 146 K CB -2.567 29.942 32.500 0.015 0.000 1.318 146 K HN 0.654 nan 8.250 nan 0.000 0.473 147 G N -0.974 107.849 108.800 0.039 0.000 3.262 147 G HA2 0.652 4.612 3.960 0.000 0.000 0.229 147 G HA3 0.652 4.612 3.960 0.000 0.000 0.229 147 G C -0.937 174.002 174.900 0.065 0.000 1.280 147 G CA -0.500 44.668 45.100 0.113 0.000 0.951 147 G HN 0.033 nan 8.290 nan 0.000 0.589 148 V N 0.026 120.057 119.914 0.194 0.000 2.495 148 V HA 0.560 4.681 4.120 0.000 0.000 0.298 148 V C -0.485 175.753 176.094 0.240 0.000 1.031 148 V CA -0.569 61.849 62.300 0.197 0.000 0.871 148 V CB 1.628 33.600 31.823 0.248 0.000 0.988 148 V HN 0.455 nan 8.190 nan 0.000 0.432 149 V N 5.297 125.372 119.914 0.269 0.000 2.459 149 V HA 0.484 4.605 4.120 0.000 0.000 0.295 149 V C -0.306 176.011 176.094 0.371 0.000 1.029 149 V CA -0.601 61.874 62.300 0.292 0.000 0.874 149 V CB 1.969 33.913 31.823 0.203 0.000 0.985 149 V HN 0.583 nan 8.190 nan 0.000 0.438 150 V N 3.830 123.926 119.914 0.302 0.000 2.326 150 V HA 0.364 4.484 4.120 0.000 0.000 0.281 150 V C 0.247 176.460 176.094 0.198 0.000 1.015 150 V CA -0.171 62.287 62.300 0.264 0.000 0.823 150 V CB 1.544 33.516 31.823 0.249 0.000 1.009 150 V HN 0.859 nan 8.190 nan 0.000 0.436 151 S N 4.558 120.419 115.700 0.268 0.000 2.438 151 S HA 0.577 5.047 4.470 0.000 0.000 0.293 151 S C -0.393 174.272 174.600 0.108 0.000 1.141 151 S CA -0.443 57.908 58.200 0.252 0.000 1.080 151 S CB 1.101 64.576 63.200 0.457 0.000 0.978 151 S HN 0.458 nan 8.310 nan 0.000 0.479 152 V N 5.901 125.796 119.914 -0.032 0.000 2.383 152 V HA 0.277 4.397 4.120 0.000 0.000 0.275 152 V C 0.458 176.633 176.094 0.135 0.000 1.036 152 V CA -0.784 61.520 62.300 0.007 0.000 0.889 152 V CB 0.953 32.730 31.823 -0.077 0.000 0.985 152 V HN 0.874 nan 8.190 nan 0.000 0.459 153 N N 4.509 123.265 118.700 0.094 0.000 3.245 153 N HA 0.184 4.924 4.740 0.000 0.000 0.296 153 N C -0.285 175.254 175.510 0.048 0.000 1.254 153 N CA -0.434 52.652 53.050 0.060 0.000 1.190 153 N CB -0.246 38.254 38.487 0.021 0.000 1.460 153 N HN 0.655 nan 8.380 nan 0.000 0.538 154 Y N -0.578 119.772 120.300 0.084 0.000 2.457 154 Y HA 0.277 4.827 4.550 0.000 0.000 0.341 154 Y C 0.589 176.502 175.900 0.022 0.000 1.240 154 Y CA -1.028 57.099 58.100 0.044 0.000 1.437 154 Y CB 0.508 38.992 38.460 0.039 0.000 1.328 154 Y HN 0.041 nan 8.280 nan 0.000 0.588 155 R N 3.009 123.588 120.500 0.131 0.000 2.537 155 R HA 0.261 4.601 4.340 0.000 0.000 0.280 155 R C -0.395 176.024 176.300 0.198 0.000 1.058 155 R CA -0.206 55.883 56.100 -0.019 0.000 1.057 155 R CB 0.446 30.521 30.300 -0.374 0.000 0.973 155 R HN 0.753 nan 8.270 nan 0.000 0.438 156 R N 1.085 121.724 120.500 0.231 0.000 2.668 156 R HA 0.441 4.781 4.340 0.000 0.000 0.279 156 R C -0.351 176.098 176.300 0.247 0.000 0.976 156 R CA -0.665 55.572 56.100 0.228 0.000 0.978 156 R CB 1.775 32.112 30.300 0.062 0.000 1.133 156 R HN 0.609 nan 8.270 nan 0.000 0.484 157 A N 2.851 125.791 122.820 0.200 0.000 2.313 157 A HA 0.291 4.611 4.320 0.000 0.000 0.261 157 A C -1.678 175.888 177.584 -0.030 0.000 1.090 157 A CA -1.253 50.852 52.037 0.114 0.000 0.807 157 A CB -0.052 19.062 19.000 0.190 0.000 1.055 157 A HN 0.618 nan 8.150 nan 0.000 0.492 158 P HA -0.016 nan 4.420 nan 0.000 0.245 158 P C 0.224 177.480 177.300 -0.072 0.000 1.212 158 P CA 0.772 63.839 63.100 -0.056 0.000 0.774 158 P CB 0.253 31.900 31.700 -0.088 0.000 0.999 159 E N -0.264 119.876 120.200 -0.100 0.000 2.106 159 E HA -0.121 4.229 4.350 0.000 0.000 0.192 159 E C 0.180 176.507 176.600 -0.455 0.000 0.984 159 E CA 1.164 57.400 56.400 -0.272 0.000 0.806 159 E CB -0.907 28.556 29.700 -0.396 0.000 0.750 159 E HN 0.560 nan 8.360 nan 0.000 0.458 160 H N 0.268 119.348 119.070 0.016 0.000 2.685 160 H HA 0.391 4.947 4.556 0.000 0.000 0.307 160 H C -0.200 175.126 175.328 -0.003 0.000 1.017 160 H CA -0.651 55.402 56.048 0.009 0.000 1.237 160 H CB 0.898 30.684 29.762 0.040 0.000 1.409 160 H HN -0.090 nan 8.280 nan 0.000 0.488 161 R N 1.038 121.532 120.500 -0.011 0.000 2.531 161 R HA 0.140 4.480 4.340 0.000 0.000 0.260 161 R C -0.315 175.767 176.300 -0.364 0.000 1.144 161 R CA -1.064 54.925 56.100 -0.184 0.000 1.171 161 R CB 0.760 30.928 30.300 -0.220 0.000 1.199 161 R HN 0.566 nan 8.270 nan 0.000 0.594 162 Y N 3.055 122.711 120.300 -1.074 0.000 2.987 162 Y HA -0.078 4.472 4.550 0.000 0.000 0.339 162 Y C -1.602 174.037 175.900 -0.436 0.000 1.272 162 Y CA -0.513 56.959 58.100 -1.046 0.000 1.562 162 Y CB 0.527 38.293 38.460 -1.157 0.000 1.253 162 Y HN 0.388 nan 8.280 nan 0.000 0.604 163 P HA 0.169 nan 4.420 nan 0.000 0.266 163 P C 0.670 177.716 177.300 -0.422 0.000 1.561 163 P CA 0.115 62.588 63.100 -1.046 0.000 1.089 163 P CB -0.285 30.800 31.700 -1.025 0.000 1.534 164 C N 0.665 119.823 119.300 -0.236 0.000 2.398 164 C HA -0.145 4.316 4.460 0.000 0.000 0.276 164 C C 2.994 177.974 174.990 -0.018 0.000 1.222 164 C CA 1.669 60.642 59.018 -0.075 0.000 1.746 164 C CB -1.672 26.068 27.740 -0.001 0.000 2.039 164 C HN 0.350 nan 8.230 nan 0.000 0.470 165 A N -0.583 122.234 122.820 -0.005 0.000 1.902 165 A HA -0.187 4.133 4.320 0.000 0.000 0.217 165 A C 1.919 179.494 177.584 -0.015 0.000 1.181 165 A CA 1.685 53.709 52.037 -0.022 0.000 0.623 165 A CB -1.002 17.914 19.000 -0.141 0.000 0.818 165 A HN 0.756 nan 8.150 nan 0.000 0.443 166 Y N 0.033 120.314 120.300 -0.030 0.000 2.181 166 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 166 Y C 2.413 178.325 175.900 0.020 0.000 1.146 166 Y CA 0.463 58.533 58.100 -0.049 0.000 1.164 166 Y CB -0.295 38.136 38.460 -0.049 0.000 0.982 166 Y HN 0.276 nan 8.280 nan 0.000 0.515 167 D N 0.372 120.865 120.400 0.155 0.000 2.133 167 D HA -0.179 4.461 4.640 0.000 0.000 0.195 167 D C 1.552 177.977 176.300 0.209 0.000 0.997 167 D CA 1.549 55.645 54.000 0.159 0.000 0.840 167 D CB -0.456 40.383 40.800 0.066 0.000 0.947 167 D HN 0.374 nan 8.370 nan 0.000 0.452 168 D N -0.202 120.295 120.400 0.162 0.000 2.144 168 D HA -0.065 4.575 4.640 0.000 0.000 0.200 168 D C 2.159 178.619 176.300 0.267 0.000 0.978 168 D CA 1.186 55.296 54.000 0.184 0.000 0.833 168 D CB -0.542 40.368 40.800 0.183 0.000 0.961 168 D HN 0.281 nan 8.370 nan 0.000 0.470 169 G N 0.128 109.092 108.800 0.274 0.000 2.408 169 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 169 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 169 G C 1.483 176.608 174.900 0.375 0.000 1.150 169 G CA 0.255 45.577 45.100 0.370 0.000 0.776 169 G HN 0.312 nan 8.290 nan 0.000 0.542 170 W N 1.570 122.950 121.300 0.133 0.000 2.379 170 W HA -0.141 4.519 4.660 0.000 0.000 0.307 170 W C 2.264 178.868 176.519 0.141 0.000 1.200 170 W CA 1.703 59.118 57.345 0.117 0.000 1.297 170 W CB -0.432 29.074 29.460 0.078 0.000 1.140 170 W HN 0.220 nan 8.180 nan 0.000 0.507 171 T N 1.404 116.050 114.554 0.152 0.000 2.737 171 T HA -0.236 4.114 4.350 0.000 0.000 0.269 171 T C 1.929 176.666 174.700 0.062 0.000 1.040 171 T CA 2.245 64.380 62.100 0.058 0.000 1.142 171 T CB -0.666 68.268 68.868 0.110 0.000 0.861 171 T HN 0.270 nan 8.240 nan 0.000 0.456 172 A N 0.910 123.807 122.820 0.129 0.000 1.897 172 A HA 0.083 4.403 4.320 0.000 0.000 0.215 172 A C 2.210 179.899 177.584 0.175 0.000 1.181 172 A CA 1.015 53.158 52.037 0.176 0.000 0.620 172 A CB -0.704 18.410 19.000 0.191 0.000 0.821 172 A HN 0.390 nan 8.150 nan 0.000 0.443 173 L N 0.163 121.424 121.223 0.063 0.000 1.989 173 L HA -0.163 4.177 4.340 0.000 0.000 0.211 173 L C 2.212 178.976 176.870 -0.176 0.000 1.071 173 L CA 2.395 57.204 54.840 -0.052 0.000 0.749 173 L CB -0.700 41.277 42.059 -0.136 0.000 0.890 173 L HN 0.356 nan 8.230 nan 0.000 0.431 174 K N -1.579 118.589 120.400 -0.387 0.000 2.063 174 K HA -0.271 4.049 4.320 0.000 0.000 0.208 174 K C 1.938 178.479 176.600 -0.099 0.000 1.048 174 K CA 2.070 58.154 56.287 -0.339 0.000 0.928 174 K CB -0.635 31.601 32.500 -0.440 0.000 0.713 174 K HN 0.522 nan 8.250 nan 0.000 0.442 175 W N 1.292 122.506 121.300 -0.143 0.000 2.335 175 W HA -0.252 4.408 4.660 0.000 0.000 0.311 175 W C 1.700 178.193 176.519 -0.045 0.000 1.213 175 W CA 1.312 58.621 57.345 -0.060 0.000 1.274 175 W CB -0.284 29.171 29.460 -0.009 0.000 1.148 175 W HN -0.238 nan 8.180 nan 0.000 0.498 176 V N 1.015 120.983 119.914 0.090 0.000 2.343 176 V HA -0.370 3.750 4.120 0.000 0.000 0.247 176 V C 2.377 178.337 176.094 -0.224 0.000 1.051 176 V CA 2.014 64.245 62.300 -0.114 0.000 1.036 176 V CB -0.951 30.931 31.823 0.098 0.000 0.654 176 V HN 0.172 nan 8.190 nan 0.000 0.451 177 M N 0.971 120.471 119.600 -0.165 0.000 2.106 177 M HA -0.123 4.357 4.480 0.000 0.000 0.259 177 M C 2.180 178.360 176.300 -0.199 0.000 1.068 177 M CA 2.256 57.455 55.300 -0.168 0.000 1.100 177 M CB -1.528 30.976 32.600 -0.161 0.000 1.351 177 M HN 0.606 nan 8.290 nan 0.000 0.404 178 S N -0.038 115.516 115.700 -0.242 0.000 2.840 178 S HA 0.076 4.546 4.470 0.000 0.000 0.235 178 S C 0.246 174.647 174.600 -0.331 0.000 0.968 178 S CA -0.198 57.858 58.200 -0.241 0.000 1.026 178 S CB -0.243 62.844 63.200 -0.189 0.000 0.788 178 S HN 0.342 nan 8.310 nan 0.000 0.487 179 Q N 1.005 120.581 119.800 -0.373 0.000 2.327 179 Q HA 0.370 4.710 4.340 0.000 0.000 0.270 179 Q C -2.233 173.625 176.000 -0.236 0.000 1.022 179 Q CA -2.173 53.393 55.803 -0.396 0.000 0.773 179 Q CB 1.831 30.188 28.738 -0.635 0.000 1.251 179 Q HN 0.094 nan 8.270 nan 0.000 0.457 180 P HA -0.251 nan 4.420 nan 0.000 0.216 180 P C 1.441 178.694 177.300 -0.078 0.000 1.167 180 P CA 2.558 65.593 63.100 -0.110 0.000 0.914 180 P CB -0.049 31.597 31.700 -0.090 0.000 0.793 181 F N -1.633 118.273 119.950 -0.073 0.000 2.250 181 F HA -0.179 4.348 4.527 0.000 0.000 0.301 181 F C 2.142 178.005 175.800 0.105 0.000 1.077 181 F CA 1.668 59.670 58.000 0.003 0.000 1.348 181 F CB -1.645 37.338 39.000 -0.028 0.000 1.040 181 F HN -0.101 nan 8.300 nan 0.000 0.509 182 M N -0.484 119.122 119.600 0.010 0.000 2.492 182 M HA 0.075 4.555 4.480 0.000 0.000 0.262 182 M C 0.915 177.144 176.300 -0.119 0.000 1.090 182 M CA 0.291 55.614 55.300 0.037 0.000 1.110 182 M CB -0.803 31.759 32.600 -0.064 0.000 1.407 182 M HN 0.279 nan 8.290 nan 0.000 0.470 183 R N 0.965 121.392 120.500 -0.121 0.000 2.441 183 R HA 0.348 4.688 4.340 0.000 0.000 0.284 183 R C 0.338 176.511 176.300 -0.211 0.000 1.070 183 R CA -0.027 55.966 56.100 -0.178 0.000 1.047 183 R CB 0.926 31.153 30.300 -0.121 0.000 1.016 183 R HN 0.229 nan 8.270 nan 0.000 0.477 189 Q N 0.085 119.819 119.800 -0.110 0.000 2.445 189 Q HA 0.915 5.255 4.340 0.000 0.000 0.281 189 Q C 0.132 176.034 176.000 -0.164 0.000 1.101 189 Q CA -0.491 55.239 55.803 -0.121 0.000 0.833 189 Q CB 1.337 30.013 28.738 -0.103 0.000 1.416 189 Q HN 2.429 nan 8.270 nan 0.000 0.451 190 A N 1.058 123.782 122.820 -0.159 0.000 2.396 190 A HA 0.520 4.840 4.320 0.000 0.000 0.279 190 A C -0.149 177.338 177.584 -0.162 0.000 1.165 190 A CA -0.300 51.628 52.037 -0.182 0.000 0.824 190 A CB -0.226 18.690 19.000 -0.140 0.000 1.100 190 A HN 0.627 nan 8.150 nan 0.000 0.516 191 R N 2.433 122.822 120.500 -0.186 0.000 2.612 191 R HA 0.313 4.653 4.340 0.000 0.000 0.273 191 R C -0.807 175.470 176.300 -0.038 0.000 1.376 191 R CA -0.096 55.925 56.100 -0.132 0.000 1.171 191 R CB 0.341 30.583 30.300 -0.097 0.000 1.151 191 R HN 0.480 nan 8.270 nan 0.000 0.560 192 V N 4.606 124.457 119.914 -0.104 0.000 2.465 192 V HA 0.324 4.444 4.120 0.000 0.000 0.279 192 V C -0.126 175.896 176.094 -0.120 0.000 1.045 192 V CA -0.305 61.989 62.300 -0.009 0.000 0.938 192 V CB 0.735 32.546 31.823 -0.020 0.000 0.986 192 V HN 0.450 nan 8.190 nan 0.000 0.467 193 F N 4.555 124.531 119.950 0.043 0.000 2.469 193 F HA 0.626 5.154 4.527 0.000 0.000 0.332 193 F C 0.019 175.886 175.800 0.112 0.000 1.103 193 F CA -0.682 57.364 58.000 0.076 0.000 0.979 193 F CB 1.630 40.682 39.000 0.087 0.000 1.137 193 F HN 0.192 nan 8.300 nan 0.000 0.463 194 L N 2.446 123.837 121.223 0.279 0.000 2.317 194 L HA 0.643 4.983 4.340 0.000 0.000 0.281 194 L C -0.179 176.866 176.870 0.291 0.000 1.024 194 L CA -0.435 54.579 54.840 0.290 0.000 0.810 194 L CB 1.832 44.040 42.059 0.248 0.000 1.240 194 L HN 0.594 nan 8.230 nan 0.000 0.427 195 S N 1.255 117.147 115.700 0.320 0.000 2.541 195 S HA 0.929 5.400 4.470 0.000 0.000 0.271 195 S C -0.815 173.918 174.600 0.221 0.000 1.133 195 S CA -0.233 58.138 58.200 0.285 0.000 0.876 195 S CB 2.036 65.450 63.200 0.357 0.000 1.105 195 S HN 0.883 nan 8.310 nan 0.000 0.470 196 G N 2.281 111.146 108.800 0.107 0.000 2.579 196 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 196 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 196 G C -2.233 172.620 174.900 -0.079 0.000 1.484 196 G CA -0.666 44.330 45.100 -0.174 0.000 0.813 196 G HN 0.741 nan 8.290 nan 0.000 0.515 197 D N -0.309 120.025 120.400 -0.110 0.000 2.228 197 D HA 0.730 5.370 4.640 0.000 0.000 0.247 197 D C 0.787 177.007 176.300 -0.134 0.000 0.995 197 D CA 0.307 54.260 54.000 -0.078 0.000 0.903 197 D CB 1.706 42.526 40.800 0.032 0.000 1.205 197 D HN 1.072 nan 8.370 nan 0.000 0.459 198 S N 1.450 117.077 115.700 -0.121 0.000 3.762 198 S HA -0.336 4.134 4.470 0.000 0.000 0.627 198 S C 1.593 175.944 174.600 -0.416 0.000 2.389 198 S CA 2.552 60.629 58.200 -0.205 0.000 3.978 198 S CB -1.839 61.278 63.200 -0.137 0.000 0.234 198 S HN 1.239 nan 8.310 nan 0.000 0.960 199 S N 1.257 116.579 115.700 -0.629 0.000 2.402 199 S HA -0.011 4.459 4.470 0.000 0.000 0.233 199 S C 2.099 176.176 174.600 -0.873 0.000 1.030 199 S CA 2.026 59.533 58.200 -1.155 0.000 1.003 199 S CB -1.561 60.532 63.200 -1.844 0.000 0.813 199 S HN 1.666 nan 8.310 nan 0.000 0.477 200 G N 1.149 109.592 108.800 -0.594 0.000 2.422 200 G HA2 0.170 4.130 3.960 0.000 0.000 0.218 200 G HA3 0.170 4.130 3.960 0.000 0.000 0.218 200 G C 1.356 176.051 174.900 -0.341 0.000 1.140 200 G CA 0.516 45.326 45.100 -0.484 0.000 0.775 200 G HN 0.651 nan 8.290 nan 0.000 0.545 201 G N 0.829 109.447 108.800 -0.303 0.000 2.394 201 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 201 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 201 G C 1.702 176.471 174.900 -0.217 0.000 1.165 201 G CA 1.034 46.011 45.100 -0.204 0.000 0.784 201 G HN 0.443 nan 8.290 nan 0.000 0.535 202 N N 1.088 119.579 118.700 -0.348 0.000 2.043 202 N HA -0.122 4.618 4.740 0.000 0.000 0.193 202 N C 2.332 177.906 175.510 0.107 0.000 1.037 202 N CA 1.423 54.381 53.050 -0.152 0.000 0.851 202 N CB -0.275 38.191 38.487 -0.036 0.000 1.027 202 N HN 0.379 nan 8.380 nan 0.000 0.422 203 I N 1.382 121.910 120.570 -0.070 0.000 2.163 203 I HA -0.268 3.902 4.170 0.000 0.000 0.243 203 I C 2.610 178.524 176.117 -0.340 0.000 1.085 203 I CA 1.299 62.483 61.300 -0.193 0.000 1.347 203 I CB -0.473 37.117 38.000 -0.683 0.000 1.044 203 I HN 0.150 nan 8.210 nan 0.000 0.408 204 A N 0.325 122.955 122.820 -0.316 0.000 1.892 204 A HA -0.358 3.962 4.320 0.000 0.000 0.218 204 A C 2.193 179.801 177.584 0.040 0.000 1.188 204 A CA 2.524 54.510 52.037 -0.085 0.000 0.631 204 A CB -1.181 17.873 19.000 0.090 0.000 0.822 204 A HN 0.618 nan 8.150 nan 0.000 0.447 205 H N -0.800 118.286 119.070 0.027 0.000 2.265 205 H HA -0.210 4.346 4.556 0.000 0.000 0.295 205 H C 2.060 177.381 175.328 -0.012 0.000 1.084 205 H CA 2.407 58.528 56.048 0.122 0.000 1.261 205 H CB -0.409 29.446 29.762 0.155 0.000 1.360 205 H HN 0.623 nan 8.280 nan 0.000 0.487 206 H N -0.754 118.185 119.070 -0.218 0.000 2.352 206 H HA -0.095 4.461 4.556 0.000 0.000 0.299 206 H C 2.603 177.764 175.328 -0.278 0.000 1.097 206 H CA 1.542 57.333 56.048 -0.430 0.000 1.311 206 H CB -0.296 28.944 29.762 -0.870 0.000 1.377 206 H HN 0.296 nan 8.280 nan 0.000 0.504 207 V N 1.114 120.986 119.914 -0.070 0.000 2.490 207 V HA -0.210 3.910 4.120 0.000 0.000 0.250 207 V C 2.769 178.935 176.094 0.120 0.000 1.061 207 V CA 1.352 63.702 62.300 0.084 0.000 1.064 207 V CB -0.885 31.005 31.823 0.112 0.000 0.670 207 V HN 0.451 nan 8.190 nan 0.000 0.461 208 A N -0.232 122.610 122.820 0.036 0.000 1.898 208 A HA -0.119 4.201 4.320 0.000 0.000 0.216 208 A C 2.385 180.027 177.584 0.096 0.000 1.181 208 A CA 1.805 53.842 52.037 0.000 0.000 0.620 208 A CB -0.563 18.352 19.000 -0.142 0.000 0.819 208 A HN 0.324 nan 8.150 nan 0.000 0.442 209 V N 0.079 120.063 119.914 0.116 0.000 2.295 209 V HA -0.272 3.848 4.120 0.000 0.000 0.246 209 V C 2.657 178.751 176.094 0.000 0.000 1.049 209 V CA 2.412 64.752 62.300 0.068 0.000 1.024 209 V CB -0.813 30.896 31.823 -0.189 0.000 0.648 209 V HN 0.694 nan 8.190 nan 0.000 0.447 210 R N 0.455 120.911 120.500 -0.072 0.000 2.091 210 R HA -0.159 4.181 4.340 0.000 0.000 0.238 210 R C 2.258 178.480 176.300 -0.129 0.000 1.136 210 R CA 1.792 57.755 56.100 -0.229 0.000 0.959 210 R CB -0.623 29.402 30.300 -0.459 0.000 0.856 210 R HN 0.465 nan 8.270 nan 0.000 0.437 211 A N 0.490 123.414 122.820 0.172 0.000 1.908 211 A HA -0.133 4.188 4.320 0.000 0.000 0.218 211 A C 2.384 180.060 177.584 0.153 0.000 1.181 211 A CA 1.822 54.059 52.037 0.334 0.000 0.627 211 A CB -0.993 18.174 19.000 0.279 0.000 0.818 211 A HN 0.561 nan 8.150 nan 0.000 0.445 212 A N -0.141 122.740 122.820 0.102 0.000 1.877 212 A HA -0.176 4.144 4.320 0.000 0.000 0.216 212 A C 1.773 179.399 177.584 0.071 0.000 1.186 212 A CA 1.840 53.935 52.037 0.097 0.000 0.620 212 A CB -0.605 18.503 19.000 0.180 0.000 0.822 212 A HN 0.437 nan 8.150 nan 0.000 0.443 213 D N -0.138 120.282 120.400 0.034 0.000 2.218 213 D HA -0.079 4.561 4.640 0.000 0.000 0.204 213 D C 1.122 177.426 176.300 0.006 0.000 0.976 213 D CA 1.016 55.016 54.000 0.001 0.000 0.853 213 D CB -0.128 40.641 40.800 -0.052 0.000 0.939 213 D HN 0.650 nan 8.370 nan 0.000 0.481 214 E N -0.570 119.650 120.200 0.033 0.000 2.558 214 E HA 0.276 4.626 4.350 0.000 0.000 0.205 214 E C 0.665 177.334 176.600 0.115 0.000 1.006 214 E CA -0.157 56.290 56.400 0.078 0.000 0.961 214 E CB 0.816 30.587 29.700 0.119 0.000 1.044 214 E HN 0.108 nan 8.360 nan 0.000 0.465 215 G N 1.670 110.522 108.800 0.086 0.000 2.305 215 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 215 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 215 G C 0.199 175.143 174.900 0.072 0.000 1.036 215 G CA 0.261 45.402 45.100 0.068 0.000 0.887 215 G HN 0.183 nan 8.290 nan 0.000 0.505 216 V N 0.143 120.121 119.914 0.106 0.000 2.394 216 V HA 0.528 4.648 4.120 0.000 0.000 0.282 216 V C 0.691 176.800 176.094 0.024 0.000 1.031 216 V CA -0.499 61.847 62.300 0.076 0.000 0.881 216 V CB 1.623 33.526 31.823 0.134 0.000 0.982 216 V HN 0.378 nan 8.190 nan 0.000 0.451 217 K N 4.526 124.911 120.400 -0.025 0.000 2.297 217 K HA 0.502 4.822 4.320 0.000 0.000 0.286 217 K C -0.791 175.743 176.600 -0.111 0.000 1.053 217 K CA -0.266 55.980 56.287 -0.069 0.000 0.940 217 K CB 1.038 33.491 32.500 -0.079 0.000 1.019 217 K HN 0.546 nan 8.250 nan 0.000 0.475 218 V N 5.421 125.244 119.914 -0.152 0.000 2.407 218 V HA 0.197 4.317 4.120 0.000 0.000 0.291 218 V C 1.167 177.063 176.094 -0.331 0.000 1.018 218 V CA -0.887 61.284 62.300 -0.216 0.000 0.842 218 V CB 1.224 32.944 31.823 -0.172 0.000 0.996 218 V HN 1.118 nan 8.190 nan 0.000 0.426 219 C N 3.413 122.394 119.300 -0.532 0.000 2.419 219 C HA 0.364 4.824 4.460 0.000 0.000 0.283 219 C C 1.326 175.874 174.990 -0.736 0.000 1.373 219 C CA 0.733 59.312 59.018 -0.732 0.000 1.781 219 C CB -1.397 25.647 27.740 -1.161 0.000 1.886 219 C HN 1.085 nan 8.230 nan 0.000 0.520 220 G N -0.502 107.950 108.800 -0.581 0.000 2.361 220 G HA2 0.336 4.297 3.960 0.000 0.000 0.299 220 G HA3 0.336 4.297 3.960 0.000 0.000 0.299 220 G C -2.031 173.022 174.900 0.254 0.000 1.544 220 G CA -0.625 44.490 45.100 0.025 0.000 0.860 220 G HN 0.053 nan 8.290 nan 0.000 0.610 221 N N -0.456 118.436 118.700 0.319 0.000 2.361 221 N HA 0.693 5.433 4.740 0.000 0.000 0.302 221 N C -0.693 174.908 175.510 0.151 0.000 1.074 221 N CA -0.454 52.729 53.050 0.220 0.000 0.850 221 N CB 2.037 40.608 38.487 0.140 0.000 1.228 221 N HN 0.456 nan 8.380 nan 0.000 0.491 222 I N 2.510 123.154 120.570 0.123 0.000 2.448 222 I HA 0.310 4.480 4.170 0.000 0.000 0.281 222 I C -0.718 175.415 176.117 0.027 0.000 1.027 222 I CA -0.423 60.862 61.300 -0.025 0.000 1.111 222 I CB 1.160 39.130 38.000 -0.050 0.000 1.236 222 I HN 0.164 nan 8.210 nan 0.000 0.452 223 L N 7.220 128.448 121.223 0.009 0.000 2.313 223 L HA 0.559 4.900 4.340 0.000 0.000 0.283 223 L C -0.852 176.009 176.870 -0.015 0.000 1.013 223 L CA -0.766 54.088 54.840 0.023 0.000 0.816 223 L CB 1.782 43.887 42.059 0.076 0.000 1.236 223 L HN 0.452 nan 8.230 nan 0.000 0.419 224 L N 4.547 125.730 121.223 -0.067 0.000 2.295 224 L HA 0.397 4.737 4.340 0.000 0.000 0.281 224 L C 0.134 176.973 176.870 -0.052 0.000 1.018 224 L CA -0.380 54.377 54.840 -0.137 0.000 0.841 224 L CB 0.824 42.588 42.059 -0.491 0.000 1.218 224 L HN 0.539 nan 8.230 nan 0.000 0.424 225 N N 1.845 120.586 118.700 0.068 0.000 2.714 225 N HA -0.199 4.541 4.740 0.000 0.000 0.252 225 N C 0.166 175.669 175.510 -0.011 0.000 1.014 225 N CA 0.964 54.073 53.050 0.099 0.000 0.735 225 N CB -0.520 38.088 38.487 0.201 0.000 0.924 225 N HN 0.794 nan 8.380 nan 0.000 0.540 226 A N 0.242 123.016 122.820 -0.076 0.000 2.561 226 A HA 0.183 4.503 4.320 0.000 0.000 0.234 226 A C 0.982 178.315 177.584 -0.418 0.000 1.055 226 A CA 0.148 52.010 52.037 -0.292 0.000 0.756 226 A CB 0.263 19.061 19.000 -0.337 0.000 0.986 226 A HN 0.470 nan 8.150 nan 0.000 0.505 227 M N 3.165 122.431 119.600 -0.557 0.000 2.084 227 M HA 0.628 5.109 4.480 0.000 0.000 0.351 227 M C -1.771 174.339 176.300 -0.318 0.000 1.240 227 M CA 0.166 55.284 55.300 -0.303 0.000 1.083 227 M CB -0.254 32.175 32.600 -0.284 0.000 1.593 227 M HN 0.592 nan 8.290 nan 0.000 0.463 228 F N 2.399 122.617 119.950 0.447 0.000 2.613 228 F HA 0.875 5.402 4.527 0.000 0.000 0.314 228 F C 0.422 176.418 175.800 0.328 0.000 1.075 228 F CA -0.717 57.505 58.000 0.370 0.000 0.945 228 F CB 2.298 41.363 39.000 0.108 0.000 1.310 228 F HN 0.637 nan 8.300 nan 0.000 0.467 229 G N -0.462 108.391 108.800 0.088 0.000 2.911 229 G HA2 0.745 4.705 3.960 0.000 0.000 0.299 229 G HA3 0.745 4.705 3.960 0.000 0.000 0.299 229 G C -1.216 173.577 174.900 -0.179 0.000 1.283 229 G CA -0.504 44.525 45.100 -0.118 0.000 0.805 229 G HN 1.087 nan 8.290 nan 0.000 0.548 230 G N -2.495 106.193 108.800 -0.186 0.000 2.368 230 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 230 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 230 G C 0.339 175.193 174.900 -0.077 0.000 1.467 230 G CA 0.747 45.776 45.100 -0.118 0.000 0.804 230 G HN 0.691 nan 8.290 nan 0.000 0.535 231 T N 0.458 114.979 114.554 -0.054 0.000 2.821 231 T HA 0.036 4.386 4.350 0.000 0.000 0.267 231 T C 0.868 175.570 174.700 0.003 0.000 1.046 231 T CA 1.300 63.385 62.100 -0.025 0.000 1.139 231 T CB -0.117 68.737 68.868 -0.023 0.000 0.871 231 T HN 0.394 nan 8.240 nan 0.000 0.454 232 E N 1.666 121.870 120.200 0.007 0.000 2.319 232 E HA 0.286 4.636 4.350 0.000 0.000 0.268 232 E C 0.018 176.641 176.600 0.039 0.000 1.050 232 E CA -0.455 55.959 56.400 0.022 0.000 0.878 232 E CB 0.683 30.394 29.700 0.018 0.000 1.066 232 E HN 0.112 nan 8.360 nan 0.000 0.406 233 R N 0.865 121.394 120.500 0.049 0.000 2.441 233 R HA 0.217 4.557 4.340 0.000 0.000 0.284 233 R C 0.568 176.904 176.300 0.060 0.000 1.070 233 R CA -0.242 55.897 56.100 0.065 0.000 1.047 233 R CB -0.010 30.332 30.300 0.069 0.000 1.016 233 R HN 0.629 nan 8.270 nan 0.000 0.477 234 T N -2.482 112.116 114.554 0.073 0.000 2.862 234 T HA 0.132 4.482 4.350 0.000 0.000 0.276 234 T C 1.147 175.887 174.700 0.067 0.000 0.974 234 T CA -0.769 61.371 62.100 0.067 0.000 0.966 234 T CB 1.472 70.387 68.868 0.077 0.000 1.072 234 T HN 0.494 nan 8.240 nan 0.000 0.538 235 E N 0.522 120.757 120.200 0.058 0.000 2.051 235 E HA -0.176 4.174 4.350 0.000 0.000 0.192 235 E C 2.290 178.930 176.600 0.067 0.000 0.991 235 E CA 1.970 58.404 56.400 0.056 0.000 0.799 235 E CB -0.557 29.171 29.700 0.047 0.000 0.748 235 E HN 0.811 nan 8.360 nan 0.000 0.449 236 S N 0.314 116.059 115.700 0.074 0.000 2.382 236 S HA -0.152 4.318 4.470 0.000 0.000 0.228 236 S C 1.858 176.518 174.600 0.101 0.000 1.027 236 S CA 1.226 59.477 58.200 0.086 0.000 0.991 236 S CB -0.365 62.888 63.200 0.088 0.000 0.823 236 S HN 0.282 nan 8.310 nan 0.000 0.469 237 E N 1.420 121.683 120.200 0.107 0.000 2.051 237 E HA -0.116 4.234 4.350 0.000 0.000 0.192 237 E C 2.540 179.202 176.600 0.104 0.000 0.991 237 E CA 1.229 57.700 56.400 0.119 0.000 0.799 237 E CB -0.161 29.615 29.700 0.126 0.000 0.748 237 E HN 0.559 nan 8.360 nan 0.000 0.449 238 R N 0.379 120.931 120.500 0.087 0.000 2.075 238 R HA -0.059 4.281 4.340 0.000 0.000 0.232 238 R C 2.491 178.833 176.300 0.071 0.000 1.126 238 R CA 1.005 57.149 56.100 0.074 0.000 0.963 238 R CB -0.222 30.115 30.300 0.062 0.000 0.858 238 R HN 0.048 nan 8.270 nan 0.000 0.435 239 R N 1.015 121.559 120.500 0.074 0.000 2.066 239 R HA -0.064 4.276 4.340 0.000 0.000 0.232 239 R C 1.775 178.128 176.300 0.088 0.000 1.131 239 R CA 1.316 57.460 56.100 0.074 0.000 0.955 239 R CB -0.063 30.281 30.300 0.073 0.000 0.851 239 R HN 0.165 nan 8.270 nan 0.000 0.432 240 L N 0.742 122.031 121.223 0.110 0.000 2.592 240 L HA 0.098 4.438 4.340 0.000 0.000 0.227 240 L C 0.173 177.115 176.870 0.121 0.000 1.127 240 L CA -0.433 54.495 54.840 0.146 0.000 0.884 240 L CB -0.017 42.154 42.059 0.187 0.000 1.065 240 L HN 0.151 nan 8.230 nan 0.000 0.457 241 D N 1.178 121.637 120.400 0.099 0.000 2.502 241 D HA 0.090 4.730 4.640 0.000 0.000 0.249 241 D C 1.356 177.689 176.300 0.056 0.000 1.188 241 D CA 1.404 55.459 54.000 0.091 0.000 0.890 241 D CB 0.691 41.543 40.800 0.086 0.000 1.140 241 D HN 0.323 nan 8.370 nan 0.000 0.505 242 G N 4.534 113.367 108.800 0.055 0.000 2.212 242 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 242 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 242 G C 1.345 176.198 174.900 -0.079 0.000 0.978 242 G CA 0.588 45.696 45.100 0.012 0.000 0.632 242 G HN 0.535 nan 8.290 nan 0.000 0.537 243 K N -0.673 119.649 120.400 -0.130 0.000 2.186 243 K HA 0.179 4.499 4.320 0.000 0.000 0.202 243 K C 0.417 176.537 176.600 -0.799 0.000 1.052 243 K CA 0.867 56.903 56.287 -0.419 0.000 0.965 243 K CB 0.141 32.411 32.500 -0.384 0.000 0.746 243 K HN 0.549 nan 8.250 nan 0.000 0.457 244 Y N -0.025 120.168 120.300 -0.179 0.000 2.490 244 Y HA 0.195 4.745 4.550 0.000 0.000 0.346 244 Y C -0.210 175.500 175.900 -0.317 0.000 1.023 244 Y CA -0.774 57.069 58.100 -0.429 0.000 1.142 244 Y CB -0.110 38.239 38.460 -0.185 0.000 1.126 244 Y HN -0.024 nan 8.280 nan 0.000 0.647 245 F N -2.444 117.550 119.950 0.075 0.000 2.504 245 F HA -0.321 4.206 4.527 0.000 0.000 0.597 245 F C -0.019 175.806 175.800 0.042 0.000 0.505 245 F CA 0.250 58.255 58.000 0.008 0.000 1.106 245 F CB -1.121 37.864 39.000 -0.026 0.000 1.874 245 F HN -0.017 nan 8.300 nan 0.000 0.260 246 V N 0.956 121.010 119.914 0.233 0.000 2.513 246 V HA 0.660 4.780 4.120 0.000 0.000 0.299 246 V C 0.268 176.463 176.094 0.169 0.000 1.035 246 V CA 0.002 62.426 62.300 0.207 0.000 0.889 246 V CB 1.835 33.785 31.823 0.213 0.000 0.988 246 V HN 0.244 nan 8.190 nan 0.000 0.440 247 T N 1.358 116.018 114.554 0.176 0.000 2.885 247 T HA 0.606 4.956 4.350 0.000 0.000 0.285 247 T C 0.841 175.653 174.700 0.187 0.000 1.019 247 T CA -0.703 61.490 62.100 0.155 0.000 1.010 247 T CB 1.576 70.522 68.868 0.130 0.000 1.022 247 T HN 0.288 nan 8.240 nan 0.000 0.466 248 L N 0.786 122.111 121.223 0.170 0.000 2.083 248 L HA -0.146 4.194 4.340 0.000 0.000 0.209 248 L C 3.343 180.336 176.870 0.204 0.000 1.083 248 L CA 1.382 56.337 54.840 0.192 0.000 0.752 248 L CB -0.640 41.515 42.059 0.159 0.000 0.899 248 L HN 0.829 nan 8.230 nan 0.000 0.433 249 Q N 0.665 120.568 119.800 0.171 0.000 2.061 249 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 249 Q C 1.777 177.904 176.000 0.213 0.000 0.984 249 Q CA 2.286 58.192 55.803 0.171 0.000 0.846 249 Q CB -0.472 28.343 28.738 0.128 0.000 0.902 249 Q HN 0.905 nan 8.270 nan 0.000 0.421 250 D N -0.971 119.554 120.400 0.209 0.000 2.149 250 D HA -0.141 4.499 4.640 0.000 0.000 0.201 250 D C 1.960 178.492 176.300 0.387 0.000 0.972 250 D CA 1.036 55.178 54.000 0.237 0.000 0.835 250 D CB -0.322 40.638 40.800 0.266 0.000 0.966 250 D HN 0.146 nan 8.370 nan 0.000 0.476 251 R N 0.723 121.452 120.500 0.381 0.000 2.083 251 R HA -0.112 4.228 4.340 0.000 0.000 0.237 251 R C 1.671 178.249 176.300 0.463 0.000 1.137 251 R CA 1.521 57.867 56.100 0.411 0.000 0.951 251 R CB -1.038 29.495 30.300 0.389 0.000 0.851 251 R HN 0.370 nan 8.270 nan 0.000 0.434 252 D N -0.702 119.942 120.400 0.408 0.000 2.123 252 D HA -0.194 4.446 4.640 0.000 0.000 0.196 252 D C 1.708 178.195 176.300 0.312 0.000 0.992 252 D CA 0.878 55.100 54.000 0.369 0.000 0.833 252 D CB -0.431 40.521 40.800 0.253 0.000 0.954 252 D HN 0.288 nan 8.370 nan 0.000 0.455 253 W N 0.310 121.650 121.300 0.067 0.000 2.335 253 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 253 W C 2.088 178.540 176.519 -0.113 0.000 1.213 253 W CA 1.467 58.766 57.345 -0.077 0.000 1.274 253 W CB -0.522 28.797 29.460 -0.234 0.000 1.148 253 W HN 0.038 nan 8.180 nan 0.000 0.498 254 Y N -1.650 118.896 120.300 0.409 0.000 2.242 254 Y HA -0.218 4.332 4.550 -0.000 0.000 0.291 254 Y C 2.225 178.132 175.900 0.012 0.000 1.137 254 Y CA 1.658 59.879 58.100 0.202 0.000 1.181 254 Y CB -1.047 37.462 38.460 0.081 0.000 0.989 254 Y HN -0.076 nan 8.280 nan 0.000 0.527 255 W N 0.521 121.983 121.300 0.269 0.000 2.354 255 W HA -0.210 4.450 4.660 0.000 0.000 0.315 255 W C 2.587 179.091 176.519 -0.026 0.000 1.206 255 W CA 1.240 58.663 57.345 0.131 0.000 1.290 255 W CB -0.315 29.224 29.460 0.131 0.000 1.152 255 W HN -0.124 nan 8.180 nan 0.000 0.489 256 K N 0.433 120.918 120.400 0.142 0.000 2.074 256 K HA -0.237 4.083 4.320 0.000 0.000 0.209 256 K C 2.121 178.588 176.600 -0.221 0.000 1.048 256 K CA 1.725 57.959 56.287 -0.088 0.000 0.926 256 K CB -0.405 31.989 32.500 -0.177 0.000 0.713 256 K HN 0.118 nan 8.250 nan 0.000 0.444 257 A N -0.145 122.472 122.820 -0.338 0.000 1.933 257 A HA -0.187 4.133 4.320 0.000 0.000 0.218 257 A C 1.992 179.501 177.584 -0.125 0.000 1.175 257 A CA 1.400 53.223 52.037 -0.357 0.000 0.628 257 A CB -0.603 18.110 19.000 -0.478 0.000 0.814 257 A HN 0.578 nan 8.150 nan 0.000 0.444 258 Y N -0.230 119.957 120.300 -0.189 0.000 2.389 258 Y HA 0.357 4.907 4.550 0.000 0.000 0.292 258 Y C 0.713 176.465 175.900 -0.246 0.000 1.117 258 Y CA -0.333 57.608 58.100 -0.266 0.000 1.195 258 Y CB -0.123 37.993 38.460 -0.574 0.000 1.076 258 Y HN 0.127 nan 8.280 nan 0.000 0.548 259 L N 2.335 123.379 121.223 -0.298 0.000 2.464 259 L HA 0.209 4.549 4.340 0.000 0.000 0.264 259 L C -1.974 174.673 176.870 -0.371 0.000 1.199 259 L CA -1.997 52.565 54.840 -0.462 0.000 0.818 259 L CB 0.001 41.882 42.059 -0.297 0.000 1.102 259 L HN 0.003 nan 8.230 nan 0.000 0.473 260 P HA -0.065 nan 4.420 nan 0.000 0.266 260 P C 0.127 177.335 177.300 -0.153 0.000 1.186 260 P CA 0.131 63.111 63.100 -0.200 0.000 0.767 260 P CB 0.364 31.981 31.700 -0.137 0.000 0.820 261 E N 1.847 121.978 120.200 -0.114 0.000 2.265 261 E HA -0.188 4.162 4.350 0.000 0.000 0.196 261 E C 0.644 177.200 176.600 -0.073 0.000 0.996 261 E CA 1.172 57.515 56.400 -0.096 0.000 0.832 261 E CB -0.351 29.300 29.700 -0.081 0.000 0.756 261 E HN 0.620 nan 8.360 nan 0.000 0.491 262 D N 0.824 121.187 120.400 -0.061 0.000 2.339 262 D HA 0.122 4.762 4.640 0.000 0.000 0.217 262 D C 0.687 176.964 176.300 -0.039 0.000 1.050 262 D CA 0.058 54.033 54.000 -0.043 0.000 0.856 262 D CB 0.193 40.974 40.800 -0.032 0.000 0.922 262 D HN 0.035 nan 8.370 nan 0.000 0.518 263 A N 1.135 123.923 122.820 -0.053 0.000 2.256 263 A HA 0.511 4.831 4.320 0.000 0.000 0.318 263 A C -0.229 177.330 177.584 -0.043 0.000 1.103 263 A CA -0.532 51.484 52.037 -0.035 0.000 0.860 263 A CB 1.074 20.044 19.000 -0.051 0.000 1.182 263 A HN 0.188 nan 8.150 nan 0.000 0.501 264 D N -1.392 118.990 120.400 -0.030 0.000 2.654 264 D HA 0.328 4.968 4.640 0.000 0.000 0.255 264 D C 0.334 176.597 176.300 -0.062 0.000 1.101 264 D CA -0.731 53.246 54.000 -0.039 0.000 1.116 264 D CB 0.587 41.368 40.800 -0.031 0.000 1.348 264 D HN 0.337 nan 8.370 nan 0.000 0.609 265 R N -0.874 119.570 120.500 -0.093 0.000 2.316 265 R HA 0.036 4.376 4.340 0.000 0.000 0.202 265 R C -0.020 176.169 176.300 -0.185 0.000 1.029 265 R CA 0.467 56.442 56.100 -0.209 0.000 1.018 265 R CB -0.032 30.116 30.300 -0.253 0.000 0.888 265 R HN 0.401 nan 8.270 nan 0.000 0.471 266 D N -0.329 120.012 120.400 -0.099 0.000 2.328 266 D HA -0.060 4.580 4.640 0.000 0.000 0.226 266 D C 0.286 176.546 176.300 -0.067 0.000 1.066 266 D CA 0.344 54.296 54.000 -0.080 0.000 0.861 266 D CB -0.170 40.593 40.800 -0.062 0.000 0.912 266 D HN 0.184 nan 8.370 nan 0.000 0.521 267 H N 2.153 121.123 119.070 -0.167 0.000 2.972 267 H HA -0.029 4.527 4.556 0.000 0.000 0.343 267 H C -1.429 173.802 175.328 -0.161 0.000 1.054 267 H CA -0.678 55.256 56.048 -0.190 0.000 1.412 267 H CB 1.489 31.097 29.762 -0.257 0.000 1.385 267 H HN -0.069 nan 8.280 nan 0.000 0.600 268 P HA -0.102 nan 4.420 nan 0.000 0.225 268 P C 0.978 178.408 177.300 0.216 0.000 1.148 268 P CA 1.360 64.438 63.100 -0.036 0.000 0.779 268 P CB 0.015 31.636 31.700 -0.132 0.000 0.780 269 A N -0.441 122.608 122.820 0.382 0.000 1.930 269 A HA -0.172 4.149 4.320 0.000 0.000 0.217 269 A C 2.546 180.437 177.584 0.511 0.000 1.175 269 A CA 1.693 53.965 52.037 0.391 0.000 0.627 269 A CB -1.673 17.473 19.000 0.244 0.000 0.815 269 A HN 0.345 nan 8.150 nan 0.000 0.443 270 C N -0.917 118.494 119.300 0.185 0.000 2.522 270 C HA 0.169 4.629 4.460 0.000 0.000 0.280 270 C C 1.050 176.014 174.990 -0.043 0.000 1.303 270 C CA 0.990 59.876 59.018 -0.220 0.000 1.709 270 C CB -0.779 26.526 27.740 -0.724 0.000 2.071 270 C HN 0.553 nan 8.230 nan 0.000 0.492 271 N N 0.267 118.954 118.700 -0.022 0.000 2.918 271 N HA 0.330 5.070 4.740 0.000 0.000 0.270 271 N C -1.879 173.603 175.510 -0.046 0.000 1.536 271 N CA -1.742 51.289 53.050 -0.031 0.000 0.877 271 N CB 0.969 39.413 38.487 -0.071 0.000 1.190 271 N HN 0.351 nan 8.380 nan 0.000 0.492 272 P HA 0.011 nan 4.420 nan 0.000 0.223 272 P C 0.176 177.165 177.300 -0.518 0.000 1.151 272 P CA 0.830 63.763 63.100 -0.280 0.000 0.787 272 P CB 0.052 31.489 31.700 -0.438 0.000 0.788 273 F N -0.583 119.305 119.950 -0.103 0.000 2.735 273 F HA 0.429 4.956 4.527 0.000 0.000 0.304 273 F C 1.693 177.444 175.800 -0.082 0.000 1.119 273 F CA -0.607 57.331 58.000 -0.104 0.000 1.280 273 F CB 0.002 38.913 39.000 -0.148 0.000 0.994 273 F HN -0.142 nan 8.300 nan 0.000 0.520 274 G N 0.565 109.386 108.800 0.036 0.000 2.543 274 G HA2 0.272 4.232 3.960 0.000 0.000 0.267 274 G HA3 0.272 4.232 3.960 0.000 0.000 0.267 274 G C -1.557 173.337 174.900 -0.010 0.000 1.406 274 G CA -0.949 44.157 45.100 0.010 0.000 1.048 274 G HN -0.096 nan 8.290 nan 0.000 0.548 275 P HA -0.055 nan 4.420 nan 0.000 0.219 275 P C 0.953 178.227 177.300 -0.043 0.000 1.146 275 P CA 0.966 64.049 63.100 -0.028 0.000 0.808 275 P CB 0.224 31.905 31.700 -0.031 0.000 0.779 276 N N -1.101 117.561 118.700 -0.064 0.000 2.238 276 N HA 0.112 4.852 4.740 0.000 0.000 0.222 276 N C 1.051 176.502 175.510 -0.098 0.000 1.133 276 N CA 0.160 53.156 53.050 -0.091 0.000 0.854 276 N CB 0.355 38.764 38.487 -0.130 0.000 1.041 276 N HN 0.096 nan 8.380 nan 0.000 0.510 277 G N 0.486 109.242 108.800 -0.074 0.000 2.553 277 G HA2 0.248 4.208 3.960 0.000 0.000 0.278 277 G HA3 0.248 4.208 3.960 0.000 0.000 0.278 277 G C -0.109 174.739 174.900 -0.087 0.000 1.349 277 G CA -0.319 44.721 45.100 -0.099 0.000 1.037 277 G HN 0.165 nan 8.290 nan 0.000 0.508 278 R N -0.080 120.346 120.500 -0.123 0.000 2.512 278 R HA 0.216 4.556 4.340 0.000 0.000 0.291 278 R C -0.511 175.768 176.300 -0.035 0.000 1.097 278 R CA -0.778 55.278 56.100 -0.074 0.000 0.940 278 R CB 1.027 31.275 30.300 -0.087 0.000 1.198 278 R HN 0.423 nan 8.270 nan 0.000 0.429 279 R N 3.370 123.906 120.500 0.060 0.000 2.784 279 R HA 0.135 4.475 4.340 0.000 0.000 0.266 279 R C 0.757 177.117 176.300 0.099 0.000 1.044 279 R CA -0.190 55.998 56.100 0.147 0.000 1.151 279 R CB 0.298 30.646 30.300 0.082 0.000 1.037 279 R HN 0.656 nan 8.270 nan 0.000 0.478 280 L N 0.659 121.972 121.223 0.149 0.000 3.069 280 L HA 0.257 4.597 4.340 0.000 0.000 0.271 280 L C 1.003 177.995 176.870 0.203 0.000 1.201 280 L CA -0.318 54.602 54.840 0.133 0.000 1.015 280 L CB 0.634 42.731 42.059 0.063 0.000 1.371 280 L HN 0.686 nan 8.230 nan 0.000 0.574 281 G N -0.214 108.623 108.800 0.062 0.000 2.265 281 G HA2 0.278 4.238 3.960 0.000 0.000 0.240 281 G HA3 0.278 4.238 3.960 0.000 0.000 0.240 281 G C 1.162 176.078 174.900 0.026 0.000 1.270 281 G CA 0.680 45.764 45.100 -0.027 0.000 0.901 281 G HN 0.481 nan 8.290 nan 0.000 0.507 282 G N 1.109 109.916 108.800 0.012 0.000 2.205 282 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 282 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 282 G C 0.514 175.486 174.900 0.119 0.000 0.980 282 G CA 0.418 45.550 45.100 0.053 0.000 0.632 282 G HN 0.779 nan 8.290 nan 0.000 0.533 283 L N 1.757 123.107 121.223 0.211 0.000 2.395 283 L HA 0.374 4.714 4.340 0.000 0.000 0.269 283 L C -1.233 175.800 176.870 0.271 0.000 1.133 283 L CA -1.774 53.193 54.840 0.211 0.000 0.812 283 L CB 0.816 42.994 42.059 0.199 0.000 1.125 283 L HN -0.057 nan 8.230 nan 0.000 0.452 284 P HA 0.014 nan 4.420 nan 0.000 0.226 284 P C -0.455 176.920 177.300 0.124 0.000 1.783 284 P CA -0.033 63.154 63.100 0.144 0.000 0.980 284 P CB -0.497 31.248 31.700 0.074 0.000 1.967 285 F N 1.981 121.895 119.950 -0.060 0.000 2.484 285 F HA 0.375 4.902 4.527 0.000 0.000 0.360 285 F C 0.816 176.543 175.800 -0.122 0.000 1.101 285 F CA -0.449 57.407 58.000 -0.240 0.000 1.251 285 F CB 0.823 39.373 39.000 -0.750 0.000 1.132 285 F HN 0.215 nan 8.300 nan 0.000 0.570 286 A N 6.208 128.563 122.820 -0.775 0.000 2.547 286 A HA 0.108 4.428 4.320 0.000 0.000 0.233 286 A C 0.142 177.624 177.584 -0.170 0.000 1.067 286 A CA -0.333 51.436 52.037 -0.447 0.000 0.763 286 A CB 0.013 18.717 19.000 -0.493 0.000 1.007 286 A HN 0.837 nan 8.150 nan 0.000 0.506 287 K N 0.960 121.385 120.400 0.041 0.000 2.355 287 K HA 0.307 4.627 4.320 0.000 0.000 0.270 287 K C -0.289 176.545 176.600 0.390 0.000 1.003 287 K CA 0.314 56.772 56.287 0.285 0.000 0.957 287 K CB 0.466 33.156 32.500 0.316 0.000 0.939 287 K HN 0.582 nan 8.250 nan 0.000 0.482 288 S N 1.676 117.607 115.700 0.385 0.000 2.500 288 S HA 0.348 4.818 4.470 0.000 0.000 0.301 288 S C -1.213 173.353 174.600 -0.056 0.000 1.092 288 S CA -0.812 57.511 58.200 0.206 0.000 1.030 288 S CB 1.093 64.439 63.200 0.245 0.000 1.031 288 S HN 0.387 nan 8.310 nan 0.000 0.483 289 L N 4.556 125.477 121.223 -0.502 0.000 2.280 289 L HA 0.629 4.969 4.340 0.000 0.000 0.287 289 L C -1.361 175.388 176.870 -0.202 0.000 1.023 289 L CA -0.168 54.337 54.840 -0.559 0.000 0.819 289 L CB 0.308 41.676 42.059 -1.151 0.000 1.212 289 L HN 0.632 nan 8.230 nan 0.000 0.420 290 I N 6.758 127.292 120.570 -0.059 0.000 2.382 290 I HA 0.355 4.525 4.170 0.000 0.000 0.285 290 I C -0.582 175.559 176.117 0.041 0.000 1.007 290 I CA -0.356 60.973 61.300 0.048 0.000 1.142 290 I CB 1.309 39.399 38.000 0.149 0.000 1.289 290 I HN 0.515 nan 8.210 nan 0.000 0.453 291 I N 7.109 127.707 120.570 0.047 0.000 2.336 291 I HA 0.358 4.528 4.170 0.000 0.000 0.292 291 I C -0.468 175.725 176.117 0.127 0.000 0.991 291 I CA -0.584 60.769 61.300 0.087 0.000 1.227 291 I CB 1.602 39.666 38.000 0.106 0.000 1.366 291 I HN 0.185 nan 8.210 nan 0.000 0.466 292 V N 4.928 124.904 119.914 0.104 0.000 2.482 292 V HA 0.272 4.392 4.120 0.000 0.000 0.295 292 V C -0.095 176.014 176.094 0.024 0.000 1.026 292 V CA -0.691 61.664 62.300 0.092 0.000 0.856 292 V CB 1.721 33.585 31.823 0.068 0.000 1.001 292 V HN 0.719 nan 8.190 nan 0.000 0.424 293 S N 3.437 119.180 115.700 0.072 0.000 2.465 293 S HA 0.209 4.679 4.470 0.000 0.000 0.280 293 S C 1.468 176.037 174.600 -0.052 0.000 1.232 293 S CA 0.229 58.402 58.200 -0.045 0.000 1.066 293 S CB 1.311 64.564 63.200 0.089 0.000 0.929 293 S HN 1.048 nan 8.310 nan 0.000 0.494 294 G N 2.481 111.205 108.800 -0.127 0.000 2.498 294 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 294 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 294 G C 0.739 175.596 174.900 -0.071 0.000 1.119 294 G CA 0.438 45.492 45.100 -0.078 0.000 0.766 294 G HN 0.676 nan 8.290 nan 0.000 0.552 295 L N 0.460 121.609 121.223 -0.123 0.000 2.700 295 L HA 0.247 4.587 4.340 0.000 0.000 0.234 295 L C 0.069 176.940 176.870 0.000 0.000 1.156 295 L CA -0.409 54.324 54.840 -0.178 0.000 0.946 295 L CB 0.333 42.031 42.059 -0.602 0.000 1.216 295 L HN -0.010 nan 8.230 nan 0.000 0.493 296 D N 1.566 122.001 120.400 0.059 0.000 2.295 296 D HA 0.078 4.718 4.640 0.000 0.000 0.248 296 D C 1.312 177.691 176.300 0.132 0.000 1.154 296 D CA -0.334 53.743 54.000 0.128 0.000 0.857 296 D CB 1.531 42.415 40.800 0.139 0.000 1.117 296 D HN 0.199 nan 8.370 nan 0.000 0.468 297 L N 2.430 123.749 121.223 0.160 0.000 2.349 297 L HA -0.066 4.274 4.340 0.000 0.000 0.220 297 L C 1.231 178.193 176.870 0.154 0.000 1.130 297 L CA 1.580 56.513 54.840 0.155 0.000 0.791 297 L CB -0.782 41.376 42.059 0.165 0.000 0.918 297 L HN 0.389 nan 8.230 nan 0.000 0.444 298 T N -3.799 110.855 114.554 0.167 0.000 3.206 298 T HA 0.071 4.421 4.350 0.000 0.000 0.253 298 T C 1.798 176.597 174.700 0.165 0.000 1.042 298 T CA 0.118 62.328 62.100 0.183 0.000 0.931 298 T CB -0.986 68.017 68.868 0.226 0.000 1.029 298 T HN 0.659 nan 8.240 nan 0.000 0.564 299 C N 0.651 120.031 119.300 0.133 0.000 2.413 299 C HA -0.102 4.358 4.460 0.000 0.000 0.276 299 C C 2.174 177.231 174.990 0.111 0.000 1.248 299 C CA 0.851 59.937 59.018 0.113 0.000 1.742 299 C CB -1.210 26.576 27.740 0.077 0.000 2.017 299 C HN 0.412 nan 8.230 nan 0.000 0.481 300 D N 1.098 121.560 120.400 0.103 0.000 2.116 300 D HA -0.132 4.508 4.640 0.000 0.000 0.193 300 D C 2.494 178.857 176.300 0.105 0.000 0.998 300 D CA 1.516 55.569 54.000 0.089 0.000 0.836 300 D CB -0.475 40.373 40.800 0.080 0.000 0.951 300 D HN 0.612 nan 8.370 nan 0.000 0.449 301 R N 0.191 120.775 120.500 0.140 0.000 2.096 301 R HA -0.096 4.244 4.340 0.000 0.000 0.235 301 R C 2.433 178.858 176.300 0.208 0.000 1.127 301 R CA 1.065 57.266 56.100 0.169 0.000 0.968 301 R CB -0.154 30.282 30.300 0.227 0.000 0.861 301 R HN 0.371 nan 8.270 nan 0.000 0.440 302 Q N 0.298 120.240 119.800 0.236 0.000 2.119 302 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 302 Q C 2.179 178.313 176.000 0.224 0.000 0.972 302 Q CA 1.092 57.059 55.803 0.272 0.000 0.847 302 Q CB -0.015 28.858 28.738 0.226 0.000 0.903 302 Q HN 0.353 nan 8.270 nan 0.000 0.433 303 L N 0.078 121.386 121.223 0.141 0.000 2.109 303 L HA -0.107 4.233 4.340 0.000 0.000 0.207 303 L C 2.506 179.403 176.870 0.045 0.000 1.086 303 L CA 0.755 55.646 54.840 0.084 0.000 0.760 303 L CB -0.553 41.539 42.059 0.055 0.000 0.910 303 L HN 0.204 nan 8.230 nan 0.000 0.437 304 A N -0.396 122.453 122.820 0.048 0.000 1.902 304 A HA -0.297 4.023 4.320 0.000 0.000 0.217 304 A C 2.203 179.750 177.584 -0.061 0.000 1.181 304 A CA 1.660 53.692 52.037 -0.008 0.000 0.623 304 A CB -0.894 18.114 19.000 0.014 0.000 0.818 304 A HN 0.507 nan 8.150 nan 0.000 0.443 305 Y N 0.627 120.849 120.300 -0.130 0.000 2.181 305 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 305 Y C 2.576 178.353 175.900 -0.206 0.000 1.146 305 Y CA 1.402 59.373 58.100 -0.215 0.000 1.164 305 Y CB -0.498 37.783 38.460 -0.299 0.000 0.982 305 Y HN 0.302 nan 8.280 nan 0.000 0.515 306 A N 0.330 123.114 122.820 -0.060 0.000 1.908 306 A HA -0.206 4.114 4.320 0.000 0.000 0.218 306 A C 1.932 179.373 177.584 -0.238 0.000 1.181 306 A CA 2.044 54.003 52.037 -0.131 0.000 0.627 306 A CB -0.869 18.144 19.000 0.022 0.000 0.818 306 A HN 0.579 nan 8.150 nan 0.000 0.445 307 D N 0.070 120.345 120.400 -0.208 0.000 2.117 307 D HA -0.051 4.589 4.640 0.000 0.000 0.197 307 D C 2.264 178.358 176.300 -0.342 0.000 0.987 307 D CA 1.460 55.330 54.000 -0.217 0.000 0.829 307 D CB -0.487 40.222 40.800 -0.151 0.000 0.961 307 D HN 0.423 nan 8.370 nan 0.000 0.460 308 A N 0.990 123.482 122.820 -0.546 0.000 1.908 308 A HA -0.164 4.156 4.320 0.000 0.000 0.218 308 A C 2.427 179.523 177.584 -0.812 0.000 1.181 308 A CA 1.027 52.539 52.037 -0.876 0.000 0.627 308 A CB -0.862 17.120 19.000 -1.696 0.000 0.818 308 A HN 0.207 nan 8.150 nan 0.000 0.445 309 L N -1.274 119.508 121.223 -0.736 0.000 2.012 309 L HA -0.241 4.099 4.340 0.000 0.000 0.210 309 L C 2.927 179.698 176.870 -0.165 0.000 1.073 309 L CA 1.790 56.417 54.840 -0.355 0.000 0.748 309 L CB -0.502 41.393 42.059 -0.273 0.000 0.891 309 L HN 0.378 nan 8.230 nan 0.000 0.431 310 R N -0.330 120.055 120.500 -0.191 0.000 2.083 310 R HA -0.167 4.173 4.340 0.000 0.000 0.237 310 R C 2.242 178.447 176.300 -0.158 0.000 1.137 310 R CA 1.330 57.348 56.100 -0.137 0.000 0.951 310 R CB -0.264 29.957 30.300 -0.133 0.000 0.851 310 R HN 0.315 nan 8.270 nan 0.000 0.434 311 E N 0.607 120.684 120.200 -0.204 0.000 2.153 311 E HA -0.157 4.194 4.350 0.000 0.000 0.194 311 E C 0.818 177.306 176.600 -0.186 0.000 0.988 311 E CA 1.061 57.350 56.400 -0.185 0.000 0.811 311 E CB -0.108 29.471 29.700 -0.203 0.000 0.746 311 E HN 0.327 nan 8.360 nan 0.000 0.466 312 D N -0.557 119.708 120.400 -0.225 0.000 2.319 312 D HA 0.117 4.757 4.640 0.000 0.000 0.230 312 D C 0.905 176.940 176.300 -0.443 0.000 1.094 312 D CA 0.647 54.499 54.000 -0.246 0.000 0.856 312 D CB 0.237 40.957 40.800 -0.134 0.000 0.915 312 D HN 0.250 nan 8.370 nan 0.000 0.517 313 G N 0.967 109.576 108.800 -0.318 0.000 2.147 313 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 313 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 313 G C 0.124 174.856 174.900 -0.280 0.000 1.005 313 G CA -0.179 44.756 45.100 -0.276 0.000 0.713 313 G HN 0.393 nan 8.290 nan 0.000 0.515 314 H N -0.594 118.500 119.070 0.039 0.000 2.544 314 H HA 0.458 5.015 4.556 0.000 0.000 0.342 314 H C -0.043 175.366 175.328 0.135 0.000 1.185 314 H CA -0.519 55.608 56.048 0.131 0.000 1.264 314 H CB 1.140 31.026 29.762 0.207 0.000 1.607 314 H HN 0.302 nan 8.280 nan 0.000 0.550 315 H N 1.248 120.467 119.070 0.249 0.000 2.562 315 H HA 0.349 4.905 4.556 0.000 0.000 0.314 315 H C -1.187 174.254 175.328 0.189 0.000 1.079 315 H CA -0.355 55.796 56.048 0.171 0.000 1.349 315 H CB 0.465 30.317 29.762 0.150 0.000 1.432 315 H HN 0.155 nan 8.280 nan 0.000 0.479 316 V N 6.044 125.782 119.914 -0.294 0.000 2.709 316 V HA 0.227 4.347 4.120 0.000 0.000 0.308 316 V C -0.362 175.605 176.094 -0.211 0.000 1.062 316 V CA -0.892 61.338 62.300 -0.116 0.000 0.901 316 V CB 2.183 33.971 31.823 -0.060 0.000 1.003 316 V HN 0.680 nan 8.190 nan 0.000 0.425 317 K N 3.487 123.861 120.400 -0.044 0.000 2.450 317 K HA 0.739 5.059 4.320 0.000 0.000 0.257 317 K C -1.550 175.042 176.600 -0.013 0.000 0.953 317 K CA -0.417 55.863 56.287 -0.011 0.000 0.844 317 K CB 1.894 34.451 32.500 0.094 0.000 1.103 317 K HN 0.489 nan 8.250 nan 0.000 0.429 318 V N 4.441 124.353 119.914 -0.003 0.000 2.435 318 V HA 0.348 4.468 4.120 0.000 0.000 0.290 318 V C -0.500 175.604 176.094 0.017 0.000 1.030 318 V CA -0.859 61.449 62.300 0.013 0.000 0.881 318 V CB 1.709 33.543 31.823 0.018 0.000 0.983 318 V HN 0.497 nan 8.190 nan 0.000 0.445 319 V N 5.293 125.220 119.914 0.021 0.000 2.326 319 V HA 0.368 4.488 4.120 0.000 0.000 0.281 319 V C -0.148 175.950 176.094 0.006 0.000 1.015 319 V CA -0.573 61.742 62.300 0.025 0.000 0.823 319 V CB 1.162 33.009 31.823 0.040 0.000 1.009 319 V HN 0.915 nan 8.190 nan 0.000 0.436 320 Q N 3.231 123.024 119.800 -0.012 0.000 2.303 320 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 320 Q C -0.840 175.075 176.000 -0.141 0.000 0.941 320 Q CA -0.390 55.382 55.803 -0.051 0.000 0.931 320 Q CB 1.695 30.420 28.738 -0.023 0.000 1.215 320 Q HN 0.750 nan 8.270 nan 0.000 0.437 321 C N 3.838 122.945 119.300 -0.323 0.000 2.242 321 C HA 0.104 4.564 4.460 0.000 0.000 0.317 321 C C 1.588 176.185 174.990 -0.654 0.000 1.087 321 C CA -0.675 57.834 59.018 -0.847 0.000 1.535 321 C CB -0.486 26.501 27.740 -1.256 0.000 1.893 321 C HN 0.906 nan 8.230 nan 0.000 0.426 322 E N 1.543 121.596 120.200 -0.244 0.000 2.153 322 E HA -0.189 4.161 4.350 0.000 0.000 0.194 322 E C 0.695 177.264 176.600 -0.052 0.000 0.988 322 E CA 1.523 57.878 56.400 -0.074 0.000 0.811 322 E CB -0.141 29.571 29.700 0.019 0.000 0.746 322 E HN 0.625 nan 8.360 nan 0.000 0.466 323 N N 1.000 119.761 118.700 0.102 0.000 2.280 323 N HA 0.176 4.916 4.740 0.000 0.000 0.192 323 N C -0.171 175.325 175.510 -0.022 0.000 1.109 323 N CA 0.558 53.650 53.050 0.070 0.000 0.855 323 N CB 0.800 39.376 38.487 0.149 0.000 0.974 323 N HN 0.229 nan 8.380 nan 0.000 0.482 324 A N 0.660 123.356 122.820 -0.208 0.000 2.306 324 A HA 0.528 4.848 4.320 0.000 0.000 0.314 324 A C 0.799 178.299 177.584 -0.139 0.000 1.164 324 A CA -0.462 51.412 52.037 -0.272 0.000 0.822 324 A CB 0.514 18.960 19.000 -0.923 0.000 1.130 324 A HN 0.201 nan 8.150 nan 0.000 0.496 325 T N -0.802 113.775 114.554 0.038 0.000 2.884 325 T HA 0.572 4.922 4.350 0.000 0.000 0.277 325 T C 0.569 175.425 174.700 0.261 0.000 0.976 325 T CA -0.079 62.108 62.100 0.145 0.000 0.956 325 T CB 0.399 69.484 68.868 0.363 0.000 1.113 325 T HN 1.677 nan 8.240 nan 0.000 0.554 326 V N -0.900 119.167 119.914 0.255 0.000 3.061 326 V HA 0.454 4.574 4.120 0.000 0.000 0.306 326 V C 1.673 177.772 176.094 0.008 0.000 1.118 326 V CA 0.306 62.716 62.300 0.184 0.000 1.231 326 V CB -0.690 31.216 31.823 0.138 0.000 0.956 326 V HN 1.893 nan 8.190 nan 0.000 0.499 327 G N 3.029 111.671 108.800 -0.263 0.000 2.184 327 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 327 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 327 G C 0.356 174.771 174.900 -0.809 0.000 0.975 327 G CA 1.080 45.745 45.100 -0.725 0.000 0.642 327 G HN 2.062 nan 8.290 nan 0.000 0.536 328 F N 1.148 120.836 119.950 -0.436 0.000 2.250 328 F HA -0.036 4.491 4.527 0.000 0.000 0.301 328 F C 2.131 177.864 175.800 -0.111 0.000 1.077 328 F CA 1.407 59.301 58.000 -0.177 0.000 1.348 328 F CB -0.873 38.140 39.000 0.022 0.000 1.040 328 F HN 0.419 nan 8.300 nan 0.000 0.509 329 Y N -0.349 119.437 120.300 -0.857 0.000 2.529 329 Y HA 0.322 4.872 4.550 0.000 0.000 0.290 329 Y C 1.409 177.218 175.900 -0.152 0.000 1.177 329 Y CA -0.154 57.624 58.100 -0.537 0.000 1.305 329 Y CB -1.240 36.786 38.460 -0.723 0.000 1.047 329 Y HN 0.197 nan 8.280 nan 0.000 0.522 330 L N 0.176 121.128 121.223 -0.452 0.000 2.446 330 L HA 0.221 4.561 4.340 0.000 0.000 0.219 330 L C 0.096 176.807 176.870 -0.266 0.000 1.116 330 L CA 0.307 54.951 54.840 -0.327 0.000 0.844 330 L CB 0.151 41.930 42.059 -0.467 0.000 0.970 330 L HN 0.179 nan 8.230 nan 0.000 0.457 331 L N 0.948 122.000 121.223 -0.285 0.000 2.410 331 L HA 0.366 4.706 4.340 0.000 0.000 0.270 331 L C -2.255 174.208 176.870 -0.679 0.000 0.983 331 L CA -1.548 53.055 54.840 -0.395 0.000 0.822 331 L CB 2.629 44.487 42.059 -0.334 0.000 1.285 331 L HN -0.272 nan 8.230 nan 0.000 0.409 332 P HA 0.090 nan 4.420 nan 0.000 0.225 332 P C -0.532 176.388 177.300 -0.633 0.000 1.768 332 P CA -0.023 62.199 63.100 -1.464 0.000 0.943 332 P CB -0.305 30.878 31.700 -0.863 0.000 1.936 333 N N -0.513 117.943 118.700 -0.406 0.000 2.240 333 N HA 0.052 4.792 4.740 0.000 0.000 0.240 333 N C -0.374 175.138 175.510 0.004 0.000 1.277 333 N CA -0.286 52.694 53.050 -0.116 0.000 0.873 333 N CB 0.099 38.540 38.487 -0.078 0.000 1.222 333 N HN 0.078 nan 8.380 nan 0.000 0.507 334 T N -4.261 110.315 114.554 0.036 0.000 2.864 334 T HA 0.436 4.786 4.350 0.000 0.000 0.299 334 T C 0.850 175.663 174.700 0.188 0.000 1.166 334 T CA -0.578 61.594 62.100 0.119 0.000 1.007 334 T CB 1.471 70.432 68.868 0.155 0.000 1.219 334 T HN -0.252 nan 8.240 nan 0.000 0.506 335 V N 1.024 121.009 119.914 0.119 0.000 2.287 335 V HA -0.193 3.927 4.120 0.000 0.000 0.248 335 V C 2.654 178.843 176.094 0.158 0.000 1.053 335 V CA 1.871 64.251 62.300 0.134 0.000 1.027 335 V CB -1.146 30.647 31.823 -0.050 0.000 0.646 335 V HN 0.899 nan 8.190 nan 0.000 0.447 336 H N -1.193 117.948 119.070 0.119 0.000 2.353 336 H HA -0.244 4.312 4.556 0.000 0.000 0.298 336 H C 2.143 177.653 175.328 0.303 0.000 1.103 336 H CA 2.270 58.361 56.048 0.072 0.000 1.293 336 H CB -0.646 28.976 29.762 -0.234 0.000 1.372 336 H HN 0.629 nan 8.280 nan 0.000 0.501 337 Y N 1.454 121.968 120.300 0.356 0.000 2.128 337 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 337 Y C 2.696 178.642 175.900 0.076 0.000 1.154 337 Y CA 1.920 60.154 58.100 0.223 0.000 1.149 337 Y CB -0.279 38.137 38.460 -0.073 0.000 0.976 337 Y HN 0.275 nan 8.280 nan 0.000 0.505 338 H N -0.249 119.007 119.070 0.309 0.000 2.395 338 H HA -0.119 4.437 4.556 0.000 0.000 0.299 338 H C 2.194 177.570 175.328 0.081 0.000 1.070 338 H CA 1.513 57.653 56.048 0.153 0.000 1.356 338 H CB -0.436 29.445 29.762 0.199 0.000 1.401 338 H HN 0.565 nan 8.280 nan 0.000 0.524 339 E N 0.953 121.296 120.200 0.239 0.000 2.049 339 E HA -0.143 4.207 4.350 0.000 0.000 0.198 339 E C 2.295 178.976 176.600 0.134 0.000 1.007 339 E CA 1.498 58.004 56.400 0.177 0.000 0.809 339 E CB 0.146 29.971 29.700 0.207 0.000 0.749 339 E HN 0.094 nan 8.360 nan 0.000 0.450 340 V N 1.036 121.044 119.914 0.157 0.000 2.343 340 V HA -0.272 3.848 4.120 0.000 0.000 0.247 340 V C 2.454 178.555 176.094 0.012 0.000 1.051 340 V CA 1.515 63.887 62.300 0.120 0.000 1.036 340 V CB -0.356 31.618 31.823 0.253 0.000 0.654 340 V HN 0.412 nan 8.190 nan 0.000 0.451 341 M N -0.578 118.975 119.600 -0.079 0.000 2.159 341 M HA -0.156 4.324 4.480 0.000 0.000 0.263 341 M C 2.148 178.437 176.300 -0.018 0.000 1.063 341 M CA 1.567 56.808 55.300 -0.099 0.000 1.110 341 M CB -1.142 31.329 32.600 -0.216 0.000 1.374 341 M HN 0.506 nan 8.290 nan 0.000 0.411 342 E N 0.411 120.626 120.200 0.025 0.000 2.047 342 E HA -0.188 4.162 4.350 0.000 0.000 0.191 342 E C 1.780 178.406 176.600 0.044 0.000 0.987 342 E CA 0.979 57.405 56.400 0.043 0.000 0.799 342 E CB 0.199 29.938 29.700 0.065 0.000 0.752 342 E HN 0.365 nan 8.360 nan 0.000 0.449 343 E N 0.551 120.783 120.200 0.052 0.000 2.097 343 E HA -0.218 4.132 4.350 0.000 0.000 0.196 343 E C 2.242 178.876 176.600 0.058 0.000 1.000 343 E CA 1.095 57.532 56.400 0.061 0.000 0.804 343 E CB -0.260 29.473 29.700 0.054 0.000 0.740 343 E HN 0.468 nan 8.360 nan 0.000 0.454 344 I N 0.543 121.113 120.570 0.000 0.000 2.252 344 I HA -0.235 3.935 4.170 0.000 0.000 0.245 344 I C 2.716 178.815 176.117 -0.030 0.000 1.102 344 I CA 0.847 62.118 61.300 -0.048 0.000 1.385 344 I CB -0.267 37.627 38.000 -0.176 0.000 1.064 344 I HN 0.024 nan 8.210 nan 0.000 0.414 345 S N 0.638 116.319 115.700 -0.032 0.000 2.359 345 S HA -0.234 4.236 4.470 0.000 0.000 0.224 345 S C 1.711 176.312 174.600 0.002 0.000 1.035 345 S CA 1.935 60.116 58.200 -0.032 0.000 1.018 345 S CB -0.301 62.893 63.200 -0.011 0.000 0.876 345 S HN 0.371 nan 8.310 nan 0.000 0.448 346 D N 0.131 120.560 120.400 0.048 0.000 2.144 346 D HA -0.075 4.565 4.640 0.000 0.000 0.199 346 D C 1.530 177.892 176.300 0.104 0.000 0.984 346 D CA 0.883 54.925 54.000 0.070 0.000 0.834 346 D CB -0.481 40.373 40.800 0.091 0.000 0.955 346 D HN 0.493 nan 8.370 nan 0.000 0.465 347 F N 1.120 121.061 119.950 -0.015 0.000 2.113 347 F HA -0.092 4.435 4.527 0.000 0.000 0.297 347 F C 2.124 177.929 175.800 0.009 0.000 1.103 347 F CA 1.049 59.061 58.000 0.020 0.000 1.248 347 F CB -0.285 38.730 39.000 0.025 0.000 0.999 347 F HN -0.130 nan 8.300 nan 0.000 0.475 348 L N 0.116 121.261 121.223 -0.129 0.000 2.083 348 L HA -0.251 4.089 4.340 0.000 0.000 0.209 348 L C 2.265 179.035 176.870 -0.167 0.000 1.083 348 L CA 1.152 55.736 54.840 -0.427 0.000 0.752 348 L CB -0.947 40.794 42.059 -0.530 0.000 0.899 348 L HN 0.148 nan 8.230 nan 0.000 0.433 349 N N 0.450 119.093 118.700 -0.095 0.000 2.058 349 N HA -0.156 4.584 4.740 0.000 0.000 0.191 349 N C 1.891 177.378 175.510 -0.039 0.000 1.037 349 N CA 1.711 54.736 53.050 -0.043 0.000 0.848 349 N CB -0.416 38.060 38.487 -0.020 0.000 1.021 349 N HN 0.309 nan 8.380 nan 0.000 0.422 350 A N 0.510 123.296 122.820 -0.058 0.000 2.070 350 A HA -0.042 4.278 4.320 0.000 0.000 0.220 350 A C 1.428 178.948 177.584 -0.107 0.000 1.159 350 A CA 1.164 53.159 52.037 -0.070 0.000 0.656 350 A CB -0.161 18.803 19.000 -0.059 0.000 0.800 350 A HN 0.294 nan 8.150 nan 0.000 0.453 351 N N -0.850 117.779 118.700 -0.118 0.000 2.200 351 N HA 0.185 4.925 4.740 0.000 0.000 0.224 351 N C -0.176 175.336 175.510 0.003 0.000 1.179 351 N CA -0.221 52.758 53.050 -0.119 0.000 0.877 351 N CB 0.513 38.824 38.487 -0.293 0.000 1.072 351 N HN 0.339 nan 8.380 nan 0.000 0.519 352 L N 0.000 121.252 121.223 0.049 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.880 54.840 0.067 0.000 0.813 352 L CB 0.000 42.095 42.059 0.060 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502