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 1htz_1_C DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVKY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTTPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GASXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.252 175.328 -0.126 0.000 0.993 26 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 26 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 27 P HA -0.199 nan 4.420 nan 0.000 0.217 27 P C 1.006 178.225 177.300 -0.134 0.000 1.151 27 P CA 1.228 64.169 63.100 -0.264 0.000 0.849 27 P CB 0.442 31.938 31.700 -0.340 0.000 0.787 28 E N -0.784 119.412 120.200 -0.006 0.000 2.268 28 E HA -0.067 4.283 4.350 0.000 0.000 0.195 28 E C 1.912 178.483 176.600 -0.047 0.000 0.995 28 E CA 1.072 57.445 56.400 -0.045 0.000 0.836 28 E CB -0.820 28.736 29.700 -0.239 0.000 0.763 28 E HN 0.336 nan 8.360 nan 0.000 0.491 29 T N 1.152 115.686 114.554 -0.032 0.000 2.937 29 T HA 0.057 4.407 4.350 0.000 0.000 0.260 29 T C 2.102 176.654 174.700 -0.247 0.000 1.051 29 T CA 0.184 62.217 62.100 -0.111 0.000 1.141 29 T CB -0.032 68.789 68.868 -0.078 0.000 0.879 29 T HN 0.080 nan 8.240 nan 0.000 0.459 30 L N 0.994 122.085 121.223 -0.221 0.000 2.042 30 L HA -0.113 4.227 4.340 0.000 0.000 0.210 30 L C 2.616 179.295 176.870 -0.318 0.000 1.076 30 L CA 1.024 55.683 54.840 -0.302 0.000 0.749 30 L CB -0.632 41.307 42.059 -0.199 0.000 0.893 30 L HN 0.153 nan 8.230 nan 0.000 0.432 31 V N -0.035 119.755 119.914 -0.207 0.000 2.343 31 V HA -0.295 3.825 4.120 0.000 0.000 0.247 31 V C 2.529 178.520 176.094 -0.172 0.000 1.051 31 V CA 1.925 64.124 62.300 -0.167 0.000 1.036 31 V CB -0.492 31.270 31.823 -0.102 0.000 0.654 31 V HN 0.382 nan 8.190 nan 0.000 0.451 32 K N 0.370 120.671 120.400 -0.165 0.000 2.097 32 K HA -0.091 4.229 4.320 0.000 0.000 0.205 32 K C 1.822 178.307 176.600 -0.192 0.000 1.050 32 K CA 1.513 57.712 56.287 -0.146 0.000 0.938 32 K CB -0.668 31.762 32.500 -0.117 0.000 0.718 32 K HN 0.290 nan 8.250 nan 0.000 0.442 33 V N 1.284 121.018 119.914 -0.300 0.000 2.261 33 V HA -0.248 3.872 4.120 0.000 0.000 0.246 33 V C 2.102 178.024 176.094 -0.286 0.000 1.047 33 V CA 2.114 64.216 62.300 -0.329 0.000 1.015 33 V CB -0.421 31.097 31.823 -0.509 0.000 0.642 33 V HN 0.347 nan 8.190 nan 0.000 0.446 34 K N -0.071 120.096 120.400 -0.388 0.000 2.103 34 K HA -0.251 4.069 4.320 0.000 0.000 0.207 34 K C 1.906 178.438 176.600 -0.113 0.000 1.048 34 K CA 1.871 58.000 56.287 -0.263 0.000 0.930 34 K CB -0.313 32.027 32.500 -0.267 0.000 0.716 34 K HN 0.508 nan 8.250 nan 0.000 0.444 35 D N 0.504 120.837 120.400 -0.113 0.000 2.178 35 D HA -0.083 4.557 4.640 0.000 0.000 0.202 35 D C 1.721 177.996 176.300 -0.041 0.000 0.974 35 D CA 1.018 54.980 54.000 -0.063 0.000 0.841 35 D CB 0.123 40.886 40.800 -0.062 0.000 0.953 35 D HN 0.193 nan 8.370 nan 0.000 0.478 36 A N 0.421 123.209 122.820 -0.052 0.000 1.898 36 A HA -0.141 4.179 4.320 0.000 0.000 0.216 36 A C 2.071 179.664 177.584 0.015 0.000 1.181 36 A CA 1.286 53.311 52.037 -0.020 0.000 0.620 36 A CB -0.545 18.439 19.000 -0.027 0.000 0.819 36 A HN 0.280 nan 8.150 nan 0.000 0.442 37 E N 0.105 120.323 120.200 0.030 0.000 2.085 37 E HA -0.214 4.136 4.350 0.000 0.000 0.194 37 E C 1.409 178.041 176.600 0.054 0.000 0.994 37 E CA 1.341 57.786 56.400 0.076 0.000 0.801 37 E CB -0.252 29.521 29.700 0.122 0.000 0.743 37 E HN 0.579 nan 8.360 nan 0.000 0.453 38 D N 0.639 121.057 120.400 0.030 0.000 2.084 38 D HA -0.145 4.495 4.640 0.000 0.000 0.196 38 D C 2.074 178.386 176.300 0.020 0.000 0.985 38 D CA 0.892 54.907 54.000 0.024 0.000 0.826 38 D CB -0.306 40.500 40.800 0.011 0.000 0.978 38 D HN 0.090 nan 8.370 nan 0.000 0.456 39 Q N -0.161 119.647 119.800 0.013 0.000 2.124 39 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 39 Q C 2.178 178.190 176.000 0.019 0.000 0.977 39 Q CA 0.633 56.443 55.803 0.011 0.000 0.850 39 Q CB -0.215 28.525 28.738 0.003 0.000 0.901 39 Q HN 0.264 nan 8.270 nan 0.000 0.429 40 L N -0.984 120.257 121.223 0.029 0.000 2.249 40 L HA 0.154 4.494 4.340 0.000 0.000 0.207 40 L C 1.117 178.013 176.870 0.044 0.000 1.090 40 L CA 1.417 56.281 54.840 0.039 0.000 0.802 40 L CB -0.729 41.362 42.059 0.053 0.000 0.947 40 L HN 0.397 nan 8.230 nan 0.000 0.453 41 G N -0.353 108.475 108.800 0.047 0.000 2.289 41 G HA2 0.052 4.012 3.960 0.000 0.000 0.280 41 G HA3 0.052 4.012 3.960 0.000 0.000 0.280 41 G C 0.192 175.129 174.900 0.060 0.000 1.089 41 G CA 0.457 45.585 45.100 0.047 0.000 0.939 41 G HN 0.740 nan 8.290 nan 0.000 0.499 42 A N -0.802 122.067 122.820 0.082 0.000 2.602 42 A HA 0.900 5.220 4.320 0.000 0.000 0.290 42 A C -0.047 177.628 177.584 0.151 0.000 1.114 42 A CA -0.742 51.360 52.037 0.108 0.000 0.683 42 A CB 1.089 20.160 19.000 0.118 0.000 1.281 42 A HN 0.523 nan 8.150 nan 0.000 0.416 43 R N -0.133 120.482 120.500 0.192 0.000 2.404 43 R HA 0.593 4.933 4.340 0.000 0.000 0.291 43 R C -1.221 175.320 176.300 0.401 0.000 1.025 43 R CA -0.408 55.854 56.100 0.270 0.000 0.991 43 R CB 1.525 31.949 30.300 0.207 0.000 1.053 43 R HN 0.420 nan 8.270 nan 0.000 0.479 44 V N 1.711 121.871 119.914 0.410 0.000 2.487 44 V HA 0.438 4.558 4.120 0.000 0.000 0.298 44 V C 0.328 176.626 176.094 0.340 0.000 1.028 44 V CA -0.811 61.681 62.300 0.320 0.000 0.860 44 V CB 1.932 33.891 31.823 0.228 0.000 0.991 44 V HN 0.953 nan 8.190 nan 0.000 0.427 45 G N 2.872 111.630 108.800 -0.070 0.000 2.367 45 G HA2 0.605 4.565 3.960 0.000 0.000 0.314 45 G HA3 0.605 4.565 3.960 0.000 0.000 0.314 45 G C -1.681 173.282 174.900 0.106 0.000 1.130 45 G CA -0.324 44.727 45.100 -0.081 0.000 0.864 45 G HN 0.638 nan 8.290 nan 0.000 0.486 46 Y N 1.219 121.568 120.300 0.081 0.000 2.519 46 Y HA 0.696 5.246 4.550 0.000 0.000 0.336 46 Y C -1.201 174.744 175.900 0.075 0.000 1.089 46 Y CA -1.177 56.959 58.100 0.061 0.000 1.025 46 Y CB 2.087 40.606 38.460 0.098 0.000 1.318 46 Y HN 0.635 nan 8.280 nan 0.000 0.452 47 I N 4.288 124.493 120.570 -0.608 0.000 2.753 47 I HA 0.318 4.488 4.170 0.000 0.000 0.291 47 I C -1.965 173.847 176.117 -0.507 0.000 1.425 47 I CA -0.325 60.755 61.300 -0.366 0.000 1.039 47 I CB 2.017 39.945 38.000 -0.121 0.000 1.349 47 I HN 0.758 nan 8.210 nan 0.000 0.430 48 E N 6.730 126.761 120.200 -0.281 0.000 2.165 48 E HA 0.523 4.873 4.350 0.000 0.000 0.266 48 E C -1.558 174.982 176.600 -0.099 0.000 0.889 48 E CA -0.783 55.504 56.400 -0.187 0.000 0.756 48 E CB 2.670 32.311 29.700 -0.099 0.000 1.131 48 E HN 0.243 nan 8.360 nan 0.000 0.411 49 L N 2.467 123.644 121.223 -0.077 0.000 2.346 49 L HA 0.270 4.610 4.340 0.000 0.000 0.274 49 L C -0.570 176.280 176.870 -0.034 0.000 1.007 49 L CA -0.597 54.215 54.840 -0.046 0.000 0.818 49 L CB 1.804 43.844 42.059 -0.031 0.000 1.284 49 L HN 0.458 nan 8.230 nan 0.000 0.424 50 D N 1.531 121.911 120.400 -0.033 0.000 2.383 50 D HA 0.077 4.717 4.640 0.000 0.000 0.252 50 D C 1.036 177.334 176.300 -0.004 0.000 1.166 50 D CA -0.111 53.874 54.000 -0.024 0.000 0.879 50 D CB 0.907 41.690 40.800 -0.029 0.000 1.164 50 D HN 0.445 nan 8.370 nan 0.000 0.462 51 L N 4.747 125.979 121.223 0.015 0.000 2.083 51 L HA -0.132 4.208 4.340 0.000 0.000 0.209 51 L C 1.391 178.261 176.870 0.000 0.000 1.083 51 L CA 1.730 56.579 54.840 0.014 0.000 0.752 51 L CB -0.547 41.527 42.059 0.025 0.000 0.899 51 L HN 0.508 nan 8.230 nan 0.000 0.433 52 N N -1.050 117.648 118.700 -0.004 0.000 2.197 52 N HA -0.081 4.659 4.740 0.000 0.000 0.184 52 N C 1.914 177.417 175.510 -0.011 0.000 1.030 52 N CA 1.548 54.592 53.050 -0.010 0.000 0.851 52 N CB -0.324 38.156 38.487 -0.012 0.000 1.003 52 N HN 0.524 nan 8.380 nan 0.000 0.430 53 S N -0.678 115.015 115.700 -0.011 0.000 2.425 53 S HA 0.177 4.647 4.470 0.000 0.000 0.225 53 S C 1.617 176.210 174.600 -0.012 0.000 1.024 53 S CA 1.113 59.306 58.200 -0.012 0.000 0.951 53 S CB 0.079 63.271 63.200 -0.013 0.000 0.796 53 S HN 0.447 nan 8.310 nan 0.000 0.498 54 G N 1.510 110.302 108.800 -0.013 0.000 2.175 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 54 G C 0.028 174.919 174.900 -0.015 0.000 0.982 54 G CA 0.282 45.374 45.100 -0.013 0.000 0.641 54 G HN 0.810 nan 8.290 nan 0.000 0.527 55 K N 0.957 121.347 120.400 -0.017 0.000 2.489 55 K HA 0.334 4.654 4.320 0.000 0.000 0.278 55 K C 0.626 177.213 176.600 -0.021 0.000 1.000 55 K CA -0.357 55.920 56.287 -0.017 0.000 1.012 55 K CB 0.056 32.545 32.500 -0.019 0.000 0.903 55 K HN 0.302 nan 8.250 nan 0.000 0.485 56 I N 6.379 126.940 120.570 -0.015 0.000 2.471 56 I HA -0.052 4.118 4.170 0.000 0.000 0.286 56 I C 1.075 177.182 176.117 -0.016 0.000 1.079 56 I CA -0.123 61.169 61.300 -0.014 0.000 1.398 56 I CB 0.708 38.707 38.000 -0.000 0.000 1.403 56 I HN 0.664 nan 8.210 nan 0.000 0.530 57 L N 4.416 125.624 121.223 -0.025 0.000 2.408 57 L HA 0.267 4.607 4.340 0.000 0.000 0.215 57 L C 0.377 177.254 176.870 0.012 0.000 1.081 57 L CA 0.464 55.288 54.840 -0.027 0.000 0.840 57 L CB 0.085 42.100 42.059 -0.073 0.000 1.002 57 L HN 0.590 nan 8.230 nan 0.000 0.468 58 E N -0.324 119.903 120.200 0.044 0.000 2.388 58 E HA 0.442 4.792 4.350 0.000 0.000 0.282 58 E C -1.386 175.313 176.600 0.164 0.000 1.026 58 E CA -0.419 56.056 56.400 0.124 0.000 0.820 58 E CB 1.812 31.640 29.700 0.214 0.000 1.226 58 E HN 0.032 nan 8.360 nan 0.000 0.432 59 S N 1.615 117.452 115.700 0.228 0.000 2.567 59 S HA 0.821 5.291 4.470 0.000 0.000 0.270 59 S C -1.643 173.182 174.600 0.376 0.000 1.152 59 S CA -0.887 57.471 58.200 0.264 0.000 0.835 59 S CB 1.078 64.362 63.200 0.139 0.000 1.115 59 S HN 0.553 nan 8.310 nan 0.000 0.459 60 F N 1.803 121.861 119.950 0.179 0.000 2.651 60 F HA 0.565 5.092 4.527 0.000 0.000 0.329 60 F C 0.169 176.068 175.800 0.165 0.000 1.186 60 F CA -0.457 57.631 58.000 0.146 0.000 1.046 60 F CB 1.453 40.533 39.000 0.134 0.000 1.296 60 F HN 0.922 nan 8.300 nan 0.000 0.497 61 R N 3.773 124.085 120.500 -0.313 0.000 3.422 61 R HA -0.156 4.184 4.340 0.000 0.000 0.267 61 R C -2.103 174.250 176.300 0.088 0.000 1.074 61 R CA 0.681 56.691 56.100 -0.150 0.000 0.718 61 R CB -1.387 28.857 30.300 -0.094 0.000 1.157 61 R HN 0.505 nan 8.270 nan 0.000 0.440 62 P HA -0.181 nan 4.420 nan 0.000 0.218 62 P C 0.552 177.918 177.300 0.110 0.000 1.148 62 P CA 1.353 64.515 63.100 0.103 0.000 0.822 62 P CB 0.185 31.927 31.700 0.071 0.000 0.784 63 E N -0.126 120.118 120.200 0.072 0.000 2.479 63 E HA 0.080 4.430 4.350 0.000 0.000 0.193 63 E C 0.507 177.138 176.600 0.051 0.000 1.049 63 E CA 0.155 56.588 56.400 0.055 0.000 0.870 63 E CB -0.033 29.679 29.700 0.020 0.000 0.944 63 E HN 0.527 nan 8.360 nan 0.000 0.492 64 E N 1.366 121.618 120.200 0.087 0.000 2.331 64 E HA 0.207 4.557 4.350 0.000 0.000 0.272 64 E C -0.012 176.571 176.600 -0.029 0.000 1.036 64 E CA -0.234 56.151 56.400 -0.025 0.000 0.864 64 E CB 1.091 30.726 29.700 -0.108 0.000 1.035 64 E HN -0.094 nan 8.360 nan 0.000 0.408 65 R N 1.960 122.323 120.500 -0.229 0.000 2.441 65 R HA 0.411 4.751 4.340 0.000 0.000 0.284 65 R C -0.784 175.220 176.300 -0.493 0.000 1.070 65 R CA -0.030 55.958 56.100 -0.187 0.000 1.047 65 R CB 0.540 30.754 30.300 -0.144 0.000 1.016 65 R HN 0.327 nan 8.270 nan 0.000 0.477 66 F N 1.804 121.649 119.950 -0.175 0.000 2.613 66 F HA 0.376 4.903 4.527 0.000 0.000 0.310 66 F C -2.117 173.507 175.800 -0.293 0.000 1.085 66 F CA -2.650 55.218 58.000 -0.220 0.000 0.945 66 F CB 1.863 40.686 39.000 -0.294 0.000 1.298 66 F HN 0.355 nan 8.300 nan 0.000 0.455 67 P HA 0.211 nan 4.420 nan 0.000 0.276 67 P C 0.135 177.376 177.300 -0.098 0.000 1.235 67 P CA -0.134 62.935 63.100 -0.051 0.000 0.772 67 P CB 1.124 32.827 31.700 0.004 0.000 0.871 68 M N 2.059 121.617 119.600 -0.070 0.000 2.175 68 M HA -0.110 4.370 4.480 0.000 0.000 0.264 68 M C 1.245 177.673 176.300 0.213 0.000 1.063 68 M CA 1.514 56.846 55.300 0.052 0.000 1.119 68 M CB -0.555 32.127 32.600 0.138 0.000 1.377 68 M HN 0.416 nan 8.290 nan 0.000 0.415 69 M N -1.689 118.009 119.600 0.163 0.000 7.319 69 M HA -0.351 4.129 4.480 0.000 0.000 0.104 69 M C 1.106 177.614 176.300 0.346 0.000 0.480 69 M CA 1.002 56.423 55.300 0.201 0.000 1.311 69 M CB -1.326 31.379 32.600 0.176 0.000 0.421 69 M HN 0.032 nan 8.290 nan 0.000 0.175 70 S N -0.089 115.771 115.700 0.266 0.000 2.500 70 S HA -0.106 4.364 4.470 0.000 0.000 0.239 70 S C 1.557 176.225 174.600 0.114 0.000 0.989 70 S CA 1.696 60.025 58.200 0.214 0.000 0.951 70 S CB -0.722 62.543 63.200 0.109 0.000 0.759 70 S HN 0.781 nan 8.310 nan 0.000 0.523 71 T N 0.181 114.850 114.554 0.192 0.000 3.051 71 T HA -0.106 4.244 4.350 0.000 0.000 0.269 71 T C 1.493 176.271 174.700 0.130 0.000 1.127 71 T CA 0.873 63.061 62.100 0.146 0.000 1.107 71 T CB -0.760 68.251 68.868 0.237 0.000 0.898 71 T HN 0.575 nan 8.240 nan 0.000 0.517 72 F N 1.713 121.711 119.950 0.079 0.000 2.325 72 F HA 0.327 4.854 4.527 0.000 0.000 0.299 72 F C 1.916 177.737 175.800 0.035 0.000 1.090 72 F CA 0.036 58.069 58.000 0.056 0.000 1.392 72 F CB -0.492 38.525 39.000 0.028 0.000 1.053 72 F HN 0.027 nan 8.300 nan 0.000 0.521 73 K N 0.948 120.704 120.400 -1.073 0.000 2.160 73 K HA -0.125 4.195 4.320 0.000 0.000 0.206 73 K C 2.056 178.442 176.600 -0.358 0.000 1.047 73 K CA 1.493 57.251 56.287 -0.882 0.000 0.930 73 K CB -0.490 31.624 32.500 -0.643 0.000 0.720 73 K HN 0.302 nan 8.250 nan 0.000 0.450 74 V N 1.610 121.417 119.914 -0.179 0.000 2.427 74 V HA -0.206 3.914 4.120 0.000 0.000 0.248 74 V C 2.060 178.162 176.094 0.013 0.000 1.051 74 V CA 1.504 63.780 62.300 -0.039 0.000 1.048 74 V CB -0.346 31.491 31.823 0.024 0.000 0.666 74 V HN 0.289 nan 8.190 nan 0.000 0.456 75 L N -0.854 120.391 121.223 0.036 0.000 2.093 75 L HA -0.135 4.205 4.340 0.000 0.000 0.208 75 L C 2.437 179.358 176.870 0.086 0.000 1.085 75 L CA 0.957 55.875 54.840 0.130 0.000 0.755 75 L CB -0.644 41.531 42.059 0.193 0.000 0.904 75 L HN 0.347 nan 8.230 nan 0.000 0.435 76 L N -0.017 121.201 121.223 -0.007 0.000 1.994 76 L HA -0.200 4.140 4.340 0.000 0.000 0.208 76 L C 2.469 179.275 176.870 -0.106 0.000 1.071 76 L CA 1.878 56.687 54.840 -0.051 0.000 0.745 76 L CB -0.719 41.270 42.059 -0.117 0.000 0.892 76 L HN 0.215 nan 8.230 nan 0.000 0.431 77 c N 0.288 118.828 118.600 -0.101 0.000 2.432 77 c HA 0.032 4.602 4.570 0.000 0.000 0.282 77 c C 2.724 176.823 174.090 0.014 0.000 1.388 77 c CA 0.422 56.720 56.329 -0.053 0.000 1.777 77 c CB -1.948 40.519 42.510 -0.072 0.000 1.882 77 c HN 0.784 nan 8.230 nan 0.000 0.520 78 G N 0.426 109.234 108.800 0.014 0.000 2.408 78 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 78 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 78 G C 1.842 176.623 174.900 -0.199 0.000 1.150 78 G CA 0.928 46.056 45.100 0.046 0.000 0.776 78 G HN 0.584 nan 8.290 nan 0.000 0.542 79 A N 0.013 122.529 122.820 -0.506 0.000 1.968 79 A HA 0.197 4.517 4.320 0.000 0.000 0.217 79 A C 2.553 179.821 177.584 -0.527 0.000 1.169 79 A CA 1.500 52.846 52.037 -1.152 0.000 0.638 79 A CB -0.405 17.994 19.000 -1.003 0.000 0.812 79 A HN 0.219 nan 8.150 nan 0.000 0.446 80 V N 0.115 119.873 119.914 -0.259 0.000 2.307 80 V HA -0.226 3.894 4.120 0.000 0.000 0.245 80 V C 2.531 178.584 176.094 -0.067 0.000 1.045 80 V CA 1.853 64.077 62.300 -0.127 0.000 1.024 80 V CB -0.689 31.096 31.823 -0.063 0.000 0.651 80 V HN 0.574 nan 8.190 nan 0.000 0.449 81 L N -0.109 121.099 121.223 -0.024 0.000 2.131 81 L HA -0.170 4.170 4.340 0.000 0.000 0.210 81 L C 2.683 179.549 176.870 -0.007 0.000 1.092 81 L CA 1.729 56.583 54.840 0.022 0.000 0.759 81 L CB -0.601 41.497 42.059 0.065 0.000 0.903 81 L HN 0.386 nan 8.230 nan 0.000 0.435 82 S N -0.054 115.612 115.700 -0.057 0.000 2.382 82 S HA -0.163 4.307 4.470 0.000 0.000 0.228 82 S C 2.115 176.712 174.600 -0.006 0.000 1.027 82 S CA 1.190 59.387 58.200 -0.006 0.000 0.991 82 S CB -0.035 63.158 63.200 -0.011 0.000 0.823 82 S HN 0.373 nan 8.310 nan 0.000 0.469 83 R N 0.045 120.515 120.500 -0.049 0.000 2.090 83 R HA 0.059 4.399 4.340 0.000 0.000 0.228 83 R C 2.270 178.570 176.300 0.000 0.000 1.110 83 R CA 1.268 57.356 56.100 -0.020 0.000 0.973 83 R CB -0.568 29.709 30.300 -0.038 0.000 0.869 83 R HN 0.290 nan 8.270 nan 0.000 0.440 84 V N 1.937 121.852 119.914 0.001 0.000 2.343 84 V HA -0.249 3.871 4.120 0.000 0.000 0.247 84 V C 1.468 177.570 176.094 0.014 0.000 1.051 84 V CA 1.989 64.297 62.300 0.013 0.000 1.036 84 V CB -0.428 31.408 31.823 0.022 0.000 0.654 84 V HN 0.255 nan 8.190 nan 0.000 0.451 85 D N 0.486 120.895 120.400 0.015 0.000 2.178 85 D HA -0.095 4.545 4.640 0.000 0.000 0.201 85 D C 1.876 178.189 176.300 0.021 0.000 0.980 85 D CA 1.569 55.581 54.000 0.019 0.000 0.842 85 D CB -0.179 40.637 40.800 0.027 0.000 0.948 85 D HN 0.496 nan 8.370 nan 0.000 0.472 86 A N -0.485 122.349 122.820 0.024 0.000 2.307 86 A HA 0.463 4.783 4.320 0.000 0.000 0.218 86 A C 1.594 179.191 177.584 0.021 0.000 1.228 86 A CA 0.726 52.779 52.037 0.026 0.000 0.857 86 A CB -0.155 18.866 19.000 0.035 0.000 0.897 86 A HN 0.190 nan 8.150 nan 0.000 0.495 87 G N -0.557 108.254 108.800 0.018 0.000 2.176 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 87 G C 0.314 175.225 174.900 0.017 0.000 1.024 87 G CA 0.569 45.679 45.100 0.017 0.000 0.755 87 G HN 0.618 nan 8.290 nan 0.000 0.507 88 Q N -1.078 118.732 119.800 0.017 0.000 2.159 88 Q HA 0.429 4.769 4.340 0.000 0.000 0.217 88 Q C 0.335 176.343 176.000 0.014 0.000 0.818 88 Q CA 0.380 56.193 55.803 0.016 0.000 1.008 88 Q CB 1.148 29.896 28.738 0.017 0.000 1.148 88 Q HN 0.513 nan 8.270 nan 0.000 0.491 89 E N 0.527 120.736 120.200 0.014 0.000 2.388 89 E HA 0.209 4.559 4.350 0.000 0.000 0.281 89 E C -1.862 174.750 176.600 0.020 0.000 1.046 89 E CA -0.310 56.099 56.400 0.015 0.000 0.825 89 E CB 1.319 31.023 29.700 0.008 0.000 1.243 89 E HN -0.004 nan 8.360 nan 0.000 0.438 90 Q N 2.913 122.727 119.800 0.023 0.000 2.321 90 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 90 Q C 0.437 176.458 176.000 0.035 0.000 1.032 90 Q CA -0.513 55.306 55.803 0.027 0.000 0.784 90 Q CB 1.947 30.700 28.738 0.024 0.000 1.264 90 Q HN 0.581 nan 8.270 nan 0.000 0.448 91 L N 0.966 122.217 121.223 0.046 0.000 2.353 91 L HA -0.106 4.234 4.340 0.000 0.000 0.220 91 L C 1.700 178.600 176.870 0.050 0.000 1.133 91 L CA 1.346 56.227 54.840 0.068 0.000 0.798 91 L CB -0.142 41.972 42.059 0.092 0.000 0.922 91 L HN 0.874 nan 8.230 nan 0.000 0.445 92 G N -0.612 108.209 108.800 0.035 0.000 2.880 92 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 92 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 92 G C 0.848 175.760 174.900 0.020 0.000 1.157 92 G CA -0.468 44.647 45.100 0.025 0.000 0.779 92 G HN 0.186 nan 8.290 nan 0.000 0.539 93 R N 0.893 121.407 120.500 0.023 0.000 2.538 93 R HA 0.181 4.521 4.340 0.000 0.000 0.282 93 R C 0.257 176.568 176.300 0.017 0.000 1.009 93 R CA -0.325 55.791 56.100 0.026 0.000 1.063 93 R CB 0.247 30.565 30.300 0.030 0.000 0.945 93 R HN 0.156 nan 8.270 nan 0.000 0.414 94 R N 4.943 125.456 120.500 0.022 0.000 2.312 94 R HA 0.318 4.658 4.340 0.000 0.000 0.311 94 R C -0.776 175.530 176.300 0.010 0.000 1.004 94 R CA -0.405 55.688 56.100 -0.012 0.000 0.902 94 R CB 0.741 31.032 30.300 -0.014 0.000 1.073 94 R HN 0.587 nan 8.270 nan 0.000 0.457 95 I N 3.930 124.481 120.570 -0.032 0.000 2.406 95 I HA 0.268 4.438 4.170 0.000 0.000 0.290 95 I C -0.662 175.444 176.117 -0.018 0.000 0.999 95 I CA -0.952 60.377 61.300 0.049 0.000 1.124 95 I CB 1.796 39.850 38.000 0.090 0.000 1.289 95 I HN 0.678 nan 8.210 nan 0.000 0.441 96 H N 5.224 124.348 119.070 0.089 0.000 2.463 96 H HA 0.583 5.139 4.556 0.000 0.000 0.332 96 H C -1.012 174.366 175.328 0.083 0.000 1.127 96 H CA -0.216 55.827 56.048 -0.008 0.000 1.238 96 H CB 1.278 31.009 29.762 -0.052 0.000 1.478 96 H HN 0.445 nan 8.280 nan 0.000 0.499 97 Y N -1.136 119.227 120.300 0.104 0.000 2.715 97 Y HA 0.736 5.286 4.550 0.000 0.000 0.331 97 Y C -0.516 175.419 175.900 0.058 0.000 1.197 97 Y CA -1.375 56.763 58.100 0.064 0.000 1.079 97 Y CB 0.739 39.219 38.460 0.034 0.000 1.298 97 Y HN 0.618 nan 8.280 nan 0.000 0.477 98 S N -0.775 115.049 115.700 0.207 0.000 2.715 98 S HA 0.292 4.762 4.470 0.000 0.000 0.307 98 S C 0.531 175.221 174.600 0.151 0.000 1.119 98 S CA -0.519 57.742 58.200 0.103 0.000 0.937 98 S CB 1.827 65.065 63.200 0.063 0.000 1.150 98 S HN 0.797 nan 8.310 nan 0.000 0.521 99 Q N 0.992 120.842 119.800 0.082 0.000 2.181 99 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 99 Q C 1.240 177.280 176.000 0.066 0.000 0.980 99 Q CA 2.196 58.044 55.803 0.075 0.000 0.862 99 Q CB -0.866 27.896 28.738 0.039 0.000 0.905 99 Q HN 0.763 nan 8.270 nan 0.000 0.429 100 N N 0.321 119.053 118.700 0.053 0.000 2.453 100 N HA -0.095 4.645 4.740 0.000 0.000 0.183 100 N C 0.491 176.018 175.510 0.029 0.000 1.041 100 N CA 1.236 54.304 53.050 0.031 0.000 0.900 100 N CB 0.042 38.539 38.487 0.016 0.000 0.961 100 N HN 0.340 nan 8.380 nan 0.000 0.443 101 D N -0.217 120.220 120.400 0.063 0.000 2.305 101 D HA 0.051 4.691 4.640 0.000 0.000 0.206 101 D C 0.140 176.450 176.300 0.017 0.000 0.974 101 D CA 0.117 54.139 54.000 0.037 0.000 0.871 101 D CB 0.340 41.182 40.800 0.070 0.000 0.947 101 D HN 0.239 nan 8.370 nan 0.000 0.516 102 L N 2.664 123.916 121.223 0.048 0.000 2.530 102 L HA 0.061 4.401 4.340 0.000 0.000 0.273 102 L C 0.708 177.591 176.870 0.022 0.000 1.141 102 L CA -0.359 54.498 54.840 0.029 0.000 0.905 102 L CB 0.365 42.459 42.059 0.059 0.000 1.202 102 L HN -0.174 nan 8.230 nan 0.000 0.473 103 V N 1.021 120.945 119.914 0.018 0.000 3.463 103 V HA 0.412 4.532 4.120 0.000 0.000 0.302 103 V C 0.320 176.443 176.094 0.049 0.000 1.097 103 V CA -1.251 61.070 62.300 0.036 0.000 1.003 103 V CB 1.152 33.006 31.823 0.051 0.000 1.229 103 V HN 0.636 nan 8.190 nan 0.000 0.444 104 K N 0.156 120.600 120.400 0.072 0.000 2.436 104 K HA 0.118 4.438 4.320 0.000 0.000 0.275 104 K C -0.604 176.099 176.600 0.172 0.000 0.999 104 K CA -0.006 56.343 56.287 0.103 0.000 0.980 104 K CB -0.211 32.350 32.500 0.102 0.000 0.919 104 K HN 0.918 nan 8.250 nan 0.000 0.484 105 Y N 1.682 121.995 120.300 0.021 0.000 2.908 105 Y HA -0.258 4.292 4.550 0.000 0.000 0.107 105 Y C -1.376 174.532 175.900 0.013 0.000 1.948 105 Y CA 0.840 58.950 58.100 0.018 0.000 1.029 105 Y CB -1.352 37.120 38.460 0.021 0.000 1.668 105 Y HN 0.542 nan 8.280 nan 0.000 0.326 106 S N 5.983 121.488 115.700 -0.324 0.000 2.407 106 S HA 0.210 4.680 4.470 0.000 0.000 0.166 106 S C -1.229 173.205 174.600 -0.276 0.000 1.445 106 S CA -0.091 57.940 58.200 -0.281 0.000 1.260 106 S CB 1.117 64.245 63.200 -0.120 0.000 1.401 106 S HN 0.541 nan 8.310 nan 0.000 0.379 107 P HA -0.118 nan 4.420 nan 0.000 0.218 107 P C 1.068 178.285 177.300 -0.138 0.000 1.146 107 P CA 1.092 64.032 63.100 -0.266 0.000 0.813 107 P CB 0.146 31.651 31.700 -0.325 0.000 0.778 108 V N 0.021 119.865 119.914 -0.118 0.000 2.627 108 V HA -0.082 4.038 4.120 0.000 0.000 0.239 108 V C 2.877 179.027 176.094 0.094 0.000 1.077 108 V CA 2.037 64.334 62.300 -0.005 0.000 1.103 108 V CB -1.724 30.097 31.823 -0.002 0.000 0.802 108 V HN 0.184 nan 8.190 nan 0.000 0.482 109 T N 0.706 115.288 114.554 0.046 0.000 2.833 109 T HA -0.246 4.104 4.350 0.000 0.000 0.269 109 T C 1.633 176.468 174.700 0.225 0.000 1.054 109 T CA 1.745 63.931 62.100 0.143 0.000 1.135 109 T CB -0.532 68.267 68.868 -0.116 0.000 0.869 109 T HN 0.779 nan 8.240 nan 0.000 0.466 110 E N 1.703 121.951 120.200 0.080 0.000 2.204 110 E HA -0.151 4.199 4.350 0.000 0.000 0.195 110 E C 1.650 178.260 176.600 0.016 0.000 0.990 110 E CA 0.903 57.341 56.400 0.063 0.000 0.821 110 E CB -0.365 29.335 29.700 0.000 0.000 0.750 110 E HN 0.473 nan 8.360 nan 0.000 0.477 111 K N 0.011 120.378 120.400 -0.055 0.000 2.469 111 K HA 0.122 4.442 4.320 0.000 0.000 0.201 111 K C 0.009 176.343 176.600 -0.445 0.000 1.028 111 K CA 0.024 56.173 56.287 -0.231 0.000 1.170 111 K CB 0.421 32.738 32.500 -0.304 0.000 0.874 111 K HN 0.221 nan 8.250 nan 0.000 0.507 112 H N -0.076 119.018 119.070 0.039 0.000 2.767 112 H HA 0.150 4.706 4.556 0.000 0.000 0.235 112 H C 0.822 176.050 175.328 -0.167 0.000 1.256 112 H CA -0.155 55.886 56.048 -0.011 0.000 0.957 112 H CB 0.405 30.196 29.762 0.049 0.000 2.117 112 H HN 0.065 nan 8.280 nan 0.000 0.602 113 L N -0.284 120.883 121.223 -0.094 0.000 2.201 113 L HA -0.085 4.255 4.340 0.000 0.000 0.212 113 L C 2.052 178.812 176.870 -0.184 0.000 1.105 113 L CA 1.229 55.920 54.840 -0.248 0.000 0.775 113 L CB -0.050 41.951 42.059 -0.097 0.000 0.913 113 L HN 0.149 nan 8.230 nan 0.000 0.440 114 T N -0.747 113.761 114.554 -0.077 0.000 2.770 114 T HA -0.104 4.246 4.350 0.000 0.000 0.258 114 T C 1.360 176.081 174.700 0.035 0.000 1.039 114 T CA 1.430 63.519 62.100 -0.018 0.000 1.143 114 T CB -0.144 68.722 68.868 -0.004 0.000 0.866 114 T HN 0.465 nan 8.240 nan 0.000 0.428 115 D N 0.568 120.982 120.400 0.024 0.000 2.354 115 D HA 0.288 4.928 4.640 0.000 0.000 0.209 115 D C 1.272 177.462 176.300 -0.183 0.000 1.015 115 D CA 0.684 54.701 54.000 0.028 0.000 0.867 115 D CB -0.461 40.373 40.800 0.057 0.000 0.933 115 D HN 0.502 nan 8.370 nan 0.000 0.520 116 G N 0.109 108.736 108.800 -0.289 0.000 2.681 116 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 116 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 116 G C -0.710 174.059 174.900 -0.217 0.000 1.353 116 G CA -0.065 44.756 45.100 -0.466 0.000 0.872 116 G HN 0.291 nan 8.290 nan 0.000 0.557 117 M N 0.241 119.757 119.600 -0.140 0.000 2.465 117 M HA 0.464 4.944 4.480 0.000 0.000 0.284 117 M C 0.383 176.631 176.300 -0.086 0.000 1.212 117 M CA -0.253 54.972 55.300 -0.124 0.000 0.910 117 M CB 2.689 35.258 32.600 -0.051 0.000 1.725 117 M HN 1.173 nan 8.290 nan 0.000 0.477 118 T N -1.271 113.232 114.554 -0.086 0.000 2.849 118 T HA 0.352 4.702 4.350 0.000 0.000 0.284 118 T C 1.055 175.735 174.700 -0.033 0.000 1.004 118 T CA -0.897 61.178 62.100 -0.042 0.000 1.021 118 T CB 1.036 69.890 68.868 -0.023 0.000 1.013 118 T HN 0.413 nan 8.240 nan 0.000 0.527 119 V N 1.376 121.284 119.914 -0.010 0.000 2.380 119 V HA -0.187 3.933 4.120 0.000 0.000 0.251 119 V C 2.965 179.050 176.094 -0.015 0.000 1.063 119 V CA 2.343 64.634 62.300 -0.014 0.000 1.055 119 V CB -1.082 30.748 31.823 0.012 0.000 0.657 119 V HN 0.966 nan 8.190 nan 0.000 0.455 120 R N 0.279 120.806 120.500 0.045 0.000 2.073 120 R HA -0.203 4.137 4.340 0.000 0.000 0.234 120 R C 2.228 178.550 176.300 0.035 0.000 1.134 120 R CA 2.097 58.282 56.100 0.141 0.000 0.952 120 R CB -0.251 30.149 30.300 0.166 0.000 0.850 120 R HN 0.608 nan 8.270 nan 0.000 0.433 121 E N 0.176 120.361 120.200 -0.025 0.000 2.150 121 E HA -0.156 4.194 4.350 0.000 0.000 0.193 121 E C 1.902 178.408 176.600 -0.157 0.000 0.985 121 E CA 0.703 57.055 56.400 -0.081 0.000 0.814 121 E CB 0.068 29.704 29.700 -0.107 0.000 0.752 121 E HN 0.204 nan 8.360 nan 0.000 0.466 122 L N 0.401 121.527 121.223 -0.161 0.000 2.056 122 L HA -0.166 4.174 4.340 0.000 0.000 0.207 122 L C 2.310 178.992 176.870 -0.313 0.000 1.078 122 L CA 1.289 56.012 54.840 -0.195 0.000 0.749 122 L CB -0.976 40.993 42.059 -0.150 0.000 0.901 122 L HN 0.291 nan 8.230 nan 0.000 0.433 123 c N -1.633 116.697 118.600 -0.450 0.000 2.440 123 c HA -0.118 4.452 4.570 0.000 0.000 0.278 123 c C 3.265 176.725 174.090 -1.050 0.000 1.295 123 c CA 1.125 56.972 56.329 -0.804 0.000 1.738 123 c CB -0.629 41.166 42.510 -1.192 0.000 1.987 123 c HN 0.624 nan 8.230 nan 0.000 0.492 124 S N 0.656 115.808 115.700 -0.912 0.000 2.356 124 S HA -0.111 4.359 4.470 0.000 0.000 0.223 124 S C 2.053 176.434 174.600 -0.366 0.000 1.032 124 S CA 1.715 59.508 58.200 -0.678 0.000 1.005 124 S CB -0.311 62.759 63.200 -0.217 0.000 0.867 124 S HN 0.603 nan 8.310 nan 0.000 0.449 125 A N 1.451 124.107 122.820 -0.273 0.000 1.902 125 A HA 0.218 4.538 4.320 0.000 0.000 0.217 125 A C 2.499 179.971 177.584 -0.188 0.000 1.181 125 A CA 1.900 53.829 52.037 -0.180 0.000 0.623 125 A CB -1.457 17.456 19.000 -0.144 0.000 0.818 125 A HN 0.795 nan 8.150 nan 0.000 0.443 126 A N -0.227 122.445 122.820 -0.246 0.000 1.877 126 A HA -0.069 4.251 4.320 0.000 0.000 0.216 126 A C 2.148 179.606 177.584 -0.209 0.000 1.186 126 A CA 1.655 53.559 52.037 -0.222 0.000 0.620 126 A CB -0.518 18.320 19.000 -0.271 0.000 0.822 126 A HN 0.504 nan 8.150 nan 0.000 0.443 127 I N -0.509 119.901 120.570 -0.267 0.000 2.339 127 I HA -0.135 4.035 4.170 0.000 0.000 0.245 127 I C 2.768 178.830 176.117 -0.092 0.000 1.096 127 I CA 1.685 62.877 61.300 -0.180 0.000 1.408 127 I CB -0.446 37.445 38.000 -0.183 0.000 1.092 127 I HN 0.518 nan 8.210 nan 0.000 0.423 128 T N -1.717 112.778 114.554 -0.097 0.000 3.014 128 T HA 0.026 4.376 4.350 0.000 0.000 0.263 128 T C 1.510 176.205 174.700 -0.008 0.000 1.078 128 T CA 0.682 62.767 62.100 -0.026 0.000 1.135 128 T CB 0.192 69.059 68.868 -0.001 0.000 0.895 128 T HN 0.058 nan 8.240 nan 0.000 0.480 129 M N 0.233 119.819 119.600 -0.022 0.000 2.300 129 M HA 0.430 4.910 4.480 0.000 0.000 0.313 129 M C 1.065 177.424 176.300 0.098 0.000 0.988 129 M CA 0.018 55.334 55.300 0.026 0.000 1.012 129 M CB 0.000 32.584 32.600 -0.028 0.000 1.586 129 M HN 0.365 nan 8.290 nan 0.000 0.562 130 S N 2.354 118.083 115.700 0.049 0.000 3.521 130 S HA -0.139 4.331 4.470 0.000 0.000 0.328 130 S C 0.173 174.855 174.600 0.136 0.000 1.165 130 S CA 0.516 58.776 58.200 0.100 0.000 0.941 130 S CB -1.265 62.042 63.200 0.178 0.000 0.951 130 S HN 0.656 nan 8.310 nan 0.000 0.539 131 D N 0.636 121.024 120.400 -0.020 0.000 2.472 131 D HA 0.065 4.705 4.640 0.000 0.000 0.248 131 D C 1.139 177.422 176.300 -0.028 0.000 1.174 131 D CA 0.500 54.435 54.000 -0.107 0.000 0.883 131 D CB 0.110 40.819 40.800 -0.153 0.000 1.149 131 D HN 0.644 nan 8.370 nan 0.000 0.488 132 N N 1.565 120.284 118.700 0.031 0.000 2.216 132 N HA -0.109 4.631 4.740 0.000 0.000 0.183 132 N C 1.548 177.085 175.510 0.044 0.000 1.017 132 N CA 1.011 54.114 53.050 0.088 0.000 0.861 132 N CB 0.231 38.806 38.487 0.146 0.000 0.986 132 N HN 0.362 nan 8.380 nan 0.000 0.428 133 T N 0.429 114.967 114.554 -0.027 0.000 2.777 133 T HA -0.065 4.285 4.350 0.000 0.000 0.266 133 T C 2.061 176.689 174.700 -0.121 0.000 1.040 133 T CA 1.097 63.151 62.100 -0.076 0.000 1.141 133 T CB -0.339 68.437 68.868 -0.155 0.000 0.868 133 T HN 0.305 nan 8.240 nan 0.000 0.444 134 A N 1.675 124.408 122.820 -0.145 0.000 1.883 134 A HA 0.048 4.368 4.320 0.000 0.000 0.217 134 A C 2.665 180.193 177.584 -0.093 0.000 1.186 134 A CA 2.001 53.943 52.037 -0.157 0.000 0.624 134 A CB -1.207 17.695 19.000 -0.164 0.000 0.822 134 A HN 0.513 nan 8.150 nan 0.000 0.444 135 A N 0.136 122.929 122.820 -0.044 0.000 1.908 135 A HA -0.229 4.091 4.320 0.000 0.000 0.218 135 A C 1.976 179.624 177.584 0.107 0.000 1.181 135 A CA 1.923 53.968 52.037 0.014 0.000 0.627 135 A CB -0.664 18.394 19.000 0.097 0.000 0.818 135 A HN 0.564 nan 8.150 nan 0.000 0.445 136 N N 0.172 118.966 118.700 0.158 0.000 2.084 136 N HA -0.093 4.647 4.740 0.000 0.000 0.190 136 N C 1.711 177.370 175.510 0.248 0.000 1.030 136 N CA 1.447 54.680 53.050 0.305 0.000 0.849 136 N CB -0.584 38.088 38.487 0.307 0.000 1.012 136 N HN 0.503 nan 8.380 nan 0.000 0.423 137 L N 0.781 122.051 121.223 0.077 0.000 2.043 137 L HA -0.155 4.185 4.340 0.000 0.000 0.212 137 L C 2.229 179.131 176.870 0.053 0.000 1.075 137 L CA 0.959 55.820 54.840 0.035 0.000 0.752 137 L CB -0.468 41.534 42.059 -0.096 0.000 0.891 137 L HN 0.141 nan 8.230 nan 0.000 0.432 138 L N -0.901 120.329 121.223 0.013 0.000 2.141 138 L HA -0.201 4.139 4.340 0.000 0.000 0.209 138 L C 2.452 179.327 176.870 0.009 0.000 1.094 138 L CA 0.856 55.689 54.840 -0.012 0.000 0.763 138 L CB -0.282 41.737 42.059 -0.067 0.000 0.908 138 L HN 0.280 nan 8.230 nan 0.000 0.437 139 L N -0.864 120.381 121.223 0.037 0.000 2.093 139 L HA -0.171 4.169 4.340 0.000 0.000 0.208 139 L C 2.568 179.464 176.870 0.043 0.000 1.085 139 L CA 1.281 56.083 54.840 -0.064 0.000 0.755 139 L CB -0.494 41.371 42.059 -0.323 0.000 0.904 139 L HN 0.230 nan 8.230 nan 0.000 0.435 140 T N -1.377 113.327 114.554 0.251 0.000 2.788 140 T HA -0.188 4.162 4.350 0.000 0.000 0.268 140 T C 1.895 176.681 174.700 0.143 0.000 1.044 140 T CA 1.853 64.129 62.100 0.292 0.000 1.139 140 T CB -0.356 68.664 68.868 0.254 0.000 0.867 140 T HN 0.567 nan 8.240 nan 0.000 0.454 141 T N 1.530 116.135 114.554 0.086 0.000 2.867 141 T HA -0.035 4.315 4.350 0.000 0.000 0.268 141 T C 1.963 176.683 174.700 0.033 0.000 1.057 141 T CA 1.146 63.276 62.100 0.051 0.000 1.136 141 T CB -0.724 68.160 68.868 0.026 0.000 0.874 141 T HN 0.677 nan 8.240 nan 0.000 0.466 142 I N -2.541 118.039 120.570 0.016 0.000 3.728 142 I HA 0.594 4.764 4.170 0.000 0.000 0.307 142 I C 1.571 177.699 176.117 0.019 0.000 1.276 142 I CA 0.198 61.496 61.300 -0.002 0.000 1.285 142 I CB -0.204 37.769 38.000 -0.044 0.000 1.038 142 I HN 0.401 nan 8.210 nan 0.000 0.445 143 G N 0.868 109.697 108.800 0.048 0.000 2.143 143 G HA2 0.136 4.096 3.960 0.000 0.000 0.175 143 G HA3 0.136 4.096 3.960 0.000 0.000 0.175 143 G C 0.604 175.545 174.900 0.067 0.000 1.004 143 G CA -0.259 44.885 45.100 0.073 0.000 0.671 143 G HN 1.458 nan 8.290 nan 0.000 0.512 144 G N -0.970 107.819 108.800 -0.019 0.000 2.757 144 G HA2 0.162 4.122 3.960 0.000 0.000 0.638 144 G HA3 0.162 4.122 3.960 0.000 0.000 0.638 144 G C -0.873 173.829 174.900 -0.330 0.000 1.344 144 G CA 0.144 45.075 45.100 -0.281 0.000 0.855 144 G HN 0.558 nan 8.290 nan 0.000 0.537 145 P HA -0.168 nan 4.420 nan 0.000 0.218 145 P C 1.916 179.122 177.300 -0.158 0.000 1.154 145 P CA 2.281 65.161 63.100 -0.366 0.000 0.872 145 P CB -0.059 31.382 31.700 -0.430 0.000 0.790 146 K N -0.695 119.648 120.400 -0.095 0.000 2.063 146 K HA -0.168 4.152 4.320 0.000 0.000 0.208 146 K C 1.992 178.589 176.600 -0.006 0.000 1.048 146 K CA 1.171 57.438 56.287 -0.033 0.000 0.928 146 K CB -0.438 32.060 32.500 -0.002 0.000 0.713 146 K HN 0.156 nan 8.250 nan 0.000 0.442 147 E N 1.022 121.219 120.200 -0.006 0.000 2.106 147 E HA -0.158 4.192 4.350 0.000 0.000 0.192 147 E C 2.023 178.667 176.600 0.074 0.000 0.984 147 E CA 0.706 57.126 56.400 0.033 0.000 0.806 147 E CB -0.276 29.435 29.700 0.019 0.000 0.750 147 E HN 0.140 nan 8.360 nan 0.000 0.458 148 L N 1.146 122.390 121.223 0.034 0.000 2.046 148 L HA -0.114 4.226 4.340 0.000 0.000 0.208 148 L C 2.052 179.021 176.870 0.165 0.000 1.077 148 L CA 1.876 56.780 54.840 0.107 0.000 0.747 148 L CB -0.945 41.148 42.059 0.057 0.000 0.896 148 L HN 0.019 nan 8.230 nan 0.000 0.432 149 T N -0.136 114.466 114.554 0.080 0.000 2.821 149 T HA -0.098 4.252 4.350 0.000 0.000 0.267 149 T C 1.923 176.690 174.700 0.112 0.000 1.046 149 T CA 1.201 63.348 62.100 0.078 0.000 1.139 149 T CB -0.474 68.407 68.868 0.022 0.000 0.871 149 T HN 0.520 nan 8.240 nan 0.000 0.454 150 A N 1.309 124.193 122.820 0.106 0.000 1.902 150 A HA -0.043 4.277 4.320 0.000 0.000 0.217 150 A C 1.993 179.685 177.584 0.179 0.000 1.181 150 A CA 1.397 53.507 52.037 0.121 0.000 0.623 150 A CB -0.998 18.059 19.000 0.095 0.000 0.818 150 A HN 0.474 nan 8.150 nan 0.000 0.443 151 F N 0.662 120.646 119.950 0.056 0.000 2.069 151 F HA -0.194 4.333 4.527 0.000 0.000 0.298 151 F C 1.840 177.671 175.800 0.052 0.000 1.113 151 F CA 1.580 59.610 58.000 0.050 0.000 1.214 151 F CB -0.299 38.723 39.000 0.036 0.000 0.978 151 F HN 0.116 nan 8.300 nan 0.000 0.474 152 L N 0.085 121.254 121.223 -0.090 0.000 2.046 152 L HA -0.237 4.103 4.340 0.000 0.000 0.208 152 L C 2.501 179.260 176.870 -0.185 0.000 1.077 152 L CA 2.185 56.902 54.840 -0.206 0.000 0.747 152 L CB -2.068 39.988 42.059 -0.005 0.000 0.896 152 L HN 0.325 nan 8.230 nan 0.000 0.432 153 H N 0.406 119.407 119.070 -0.114 0.000 2.353 153 H HA -0.106 4.450 4.556 0.000 0.000 0.300 153 H C 1.979 177.248 175.328 -0.100 0.000 1.090 153 H CA 1.824 57.838 56.048 -0.055 0.000 1.327 153 H CB 0.224 30.028 29.762 0.069 0.000 1.383 153 H HN 0.283 nan 8.280 nan 0.000 0.508 154 N N 0.235 118.916 118.700 -0.032 0.000 2.453 154 N HA -0.100 4.640 4.740 0.000 0.000 0.183 154 N C 1.518 176.913 175.510 -0.193 0.000 1.041 154 N CA 1.418 54.426 53.050 -0.071 0.000 0.900 154 N CB -0.110 38.376 38.487 -0.002 0.000 0.961 154 N HN 0.665 nan 8.380 nan 0.000 0.443 155 M N -3.344 116.060 119.600 -0.328 0.000 2.428 155 M HA 0.414 4.894 4.480 0.000 0.000 0.239 155 M C 0.970 177.091 176.300 -0.298 0.000 1.121 155 M CA 0.556 55.665 55.300 -0.318 0.000 1.019 155 M CB 0.832 33.164 32.600 -0.446 0.000 1.485 155 M HN -0.043 nan 8.290 nan 0.000 0.484 156 G N 0.204 108.758 108.800 -0.411 0.000 2.192 156 G HA2 -0.204 3.756 3.960 0.000 0.000 0.193 156 G HA3 -0.204 3.756 3.960 0.000 0.000 0.193 156 G C -0.538 173.974 174.900 -0.647 0.000 0.999 156 G CA 0.001 44.792 45.100 -0.515 0.000 0.659 156 G HN 0.522 nan 8.290 nan 0.000 0.503 157 D N 0.757 120.850 120.400 -0.511 0.000 2.441 157 D HA 0.379 5.019 4.640 0.000 0.000 0.221 157 D C 0.920 177.040 176.300 -0.301 0.000 1.156 157 D CA -0.486 53.316 54.000 -0.329 0.000 0.896 157 D CB 0.005 40.707 40.800 -0.163 0.000 1.028 157 D HN 0.371 nan 8.370 nan 0.000 0.509 158 H N 2.273 121.307 119.070 -0.061 0.000 2.526 158 H HA 0.101 4.657 4.556 0.000 0.000 0.274 158 H C 1.375 176.735 175.328 0.054 0.000 0.999 158 H CA 0.105 56.165 56.048 0.021 0.000 1.157 158 H CB 0.758 30.509 29.762 -0.019 0.000 1.407 158 H HN 0.251 nan 8.280 nan 0.000 0.568 159 V N 0.085 120.056 119.914 0.096 0.000 2.602 159 V HA -0.031 4.089 4.120 0.000 0.000 0.235 159 V C 1.025 177.150 176.094 0.052 0.000 1.087 159 V CA 0.647 62.989 62.300 0.069 0.000 1.117 159 V CB -0.152 31.699 31.823 0.047 0.000 0.820 159 V HN 0.214 nan 8.190 nan 0.000 0.490 160 T N 3.858 118.436 114.554 0.041 0.000 2.937 160 T HA 0.308 4.658 4.350 0.000 0.000 0.316 160 T C -0.047 174.678 174.700 0.040 0.000 1.079 160 T CA 0.384 62.507 62.100 0.039 0.000 1.131 160 T CB -0.025 68.874 68.868 0.051 0.000 1.000 160 T HN 0.654 nan 8.240 nan 0.000 0.549 161 R N 1.014 121.525 120.500 0.019 0.000 2.594 161 R HA 0.707 5.047 4.340 0.000 0.000 0.265 161 R C -2.166 174.109 176.300 -0.041 0.000 1.070 161 R CA -1.123 54.977 56.100 0.002 0.000 0.909 161 R CB 0.966 31.264 30.300 -0.003 0.000 1.243 161 R HN 0.433 nan 8.270 nan 0.000 0.455 162 L N 1.621 122.803 121.223 -0.069 0.000 2.362 162 L HA 0.494 4.834 4.340 0.000 0.000 0.275 162 L C -0.976 175.801 176.870 -0.155 0.000 0.998 162 L CA 0.091 54.834 54.840 -0.161 0.000 0.820 162 L CB 2.223 44.150 42.059 -0.221 0.000 1.270 162 L HN 0.876 nan 8.230 nan 0.000 0.415 163 D N 1.890 122.192 120.400 -0.163 0.000 2.457 163 D HA 0.253 4.893 4.640 0.000 0.000 0.254 163 D C -0.042 176.193 176.300 -0.110 0.000 1.097 163 D CA 0.135 54.069 54.000 -0.111 0.000 0.870 163 D CB 0.551 41.314 40.800 -0.062 0.000 1.253 163 D HN 0.364 nan 8.370 nan 0.000 0.500 164 R N -0.586 119.825 120.500 -0.147 0.000 2.939 164 R HA 0.565 4.905 4.340 0.000 0.000 0.254 164 R C -1.057 175.142 176.300 -0.169 0.000 1.123 164 R CA -0.911 55.161 56.100 -0.046 0.000 1.020 164 R CB 1.244 31.560 30.300 0.027 0.000 1.206 164 R HN -0.068 nan 8.270 nan 0.000 0.491 165 W N 0.282 121.532 121.300 -0.084 0.000 2.353 165 W HA 0.315 4.975 4.660 0.000 0.000 0.377 165 W C 0.319 176.809 176.519 -0.047 0.000 1.375 165 W CA -0.486 56.821 57.345 -0.063 0.000 1.503 165 W CB 0.293 29.741 29.460 -0.021 0.000 1.345 165 W HN 0.135 nan 8.180 nan 0.000 0.683 166 E N 2.149 122.513 120.200 0.273 0.000 2.313 166 E HA 0.087 4.437 4.350 0.000 0.000 0.276 166 E C -1.513 175.184 176.600 0.161 0.000 1.031 166 E CA -1.323 55.189 56.400 0.186 0.000 0.857 166 E CB 1.097 30.921 29.700 0.206 0.000 1.040 166 E HN 0.132 nan 8.360 nan 0.000 0.408 167 P HA 0.087 nan 4.420 nan 0.000 0.259 167 P C 0.345 177.687 177.300 0.071 0.000 1.233 167 P CA 0.280 63.437 63.100 0.096 0.000 0.827 167 P CB 0.667 32.416 31.700 0.083 0.000 1.154 168 E N 1.276 121.518 120.200 0.070 0.000 2.233 168 E HA -0.179 4.171 4.350 0.000 0.000 0.199 168 E C 1.807 178.419 176.600 0.021 0.000 1.004 168 E CA 1.206 57.635 56.400 0.048 0.000 0.819 168 E CB -1.290 28.446 29.700 0.059 0.000 0.738 168 E HN 0.337 nan 8.360 nan 0.000 0.478 169 L N -1.264 119.958 121.223 -0.001 0.000 2.549 169 L HA 0.019 4.359 4.340 0.000 0.000 0.229 169 L C 0.677 177.528 176.870 -0.031 0.000 1.158 169 L CA 1.425 56.226 54.840 -0.065 0.000 0.842 169 L CB -0.346 41.591 42.059 -0.203 0.000 0.952 169 L HN -0.114 nan 8.230 nan 0.000 0.452 170 N N -0.365 118.343 118.700 0.012 0.000 2.235 170 N HA 0.039 4.779 4.740 0.000 0.000 0.209 170 N C 1.300 176.826 175.510 0.026 0.000 1.122 170 N CA 0.044 53.113 53.050 0.032 0.000 0.845 170 N CB 0.040 38.559 38.487 0.054 0.000 1.004 170 N HN 0.438 nan 8.380 nan 0.000 0.499 171 E N 1.189 121.399 120.200 0.016 0.000 2.049 171 E HA -0.185 4.165 4.350 0.000 0.000 0.198 171 E C 0.511 177.120 176.600 0.015 0.000 1.007 171 E CA 1.273 57.682 56.400 0.015 0.000 0.809 171 E CB -0.099 29.605 29.700 0.008 0.000 0.749 171 E HN 0.344 nan 8.360 nan 0.000 0.450 172 A N 0.394 123.220 122.820 0.009 0.000 2.846 172 A HA -0.207 4.113 4.320 0.000 0.000 0.287 172 A C 0.237 177.824 177.584 0.005 0.000 1.469 172 A CA 0.350 52.394 52.037 0.011 0.000 0.757 172 A CB -2.511 16.508 19.000 0.032 0.000 1.033 172 A HN 0.287 nan 8.150 nan 0.000 0.516 173 I N 0.709 121.276 120.570 -0.004 0.000 2.505 173 I HA 0.135 4.305 4.170 0.000 0.000 0.287 173 I C -1.671 174.435 176.117 -0.018 0.000 1.104 173 I CA -1.663 59.632 61.300 -0.007 0.000 1.387 173 I CB 0.550 38.545 38.000 -0.009 0.000 1.404 173 I HN 0.160 nan 8.210 nan 0.000 0.528 174 P HA -0.093 nan 4.420 nan 0.000 0.259 174 P C 0.097 177.371 177.300 -0.042 0.000 1.163 174 P CA 0.679 63.760 63.100 -0.031 0.000 0.760 174 P CB 0.192 31.879 31.700 -0.021 0.000 0.762 175 N N -0.636 118.026 118.700 -0.064 0.000 2.955 175 N HA -0.195 4.545 4.740 0.000 0.000 0.230 175 N C 0.041 175.515 175.510 -0.059 0.000 0.891 175 N CA 1.187 54.196 53.050 -0.069 0.000 1.002 175 N CB -1.521 36.934 38.487 -0.054 0.000 1.063 175 N HN 0.528 nan 8.380 nan 0.000 0.601 176 D N 1.846 122.217 120.400 -0.050 0.000 2.371 176 D HA 0.106 4.746 4.640 0.000 0.000 0.256 176 D C 0.925 177.194 176.300 -0.051 0.000 1.193 176 D CA 0.370 54.345 54.000 -0.042 0.000 0.881 176 D CB 0.529 41.310 40.800 -0.031 0.000 1.143 176 D HN 0.163 nan 8.370 nan 0.000 0.473 177 E N 2.728 122.899 120.200 -0.048 0.000 2.489 177 E HA 0.020 4.370 4.350 0.000 0.000 0.193 177 E C 0.272 176.844 176.600 -0.046 0.000 1.057 177 E CA 0.000 56.370 56.400 -0.051 0.000 0.866 177 E CB 0.368 30.041 29.700 -0.045 0.000 0.916 177 E HN 0.323 nan 8.360 nan 0.000 0.500 178 R N 1.852 122.326 120.500 -0.044 0.000 2.543 178 R HA -0.005 4.335 4.340 0.000 0.000 0.277 178 R C -0.131 176.132 176.300 -0.062 0.000 1.074 178 R CA 0.074 56.146 56.100 -0.048 0.000 1.076 178 R CB 0.302 30.578 30.300 -0.040 0.000 0.993 178 R HN 0.068 nan 8.270 nan 0.000 0.459 179 D N 0.484 120.836 120.400 -0.080 0.000 2.723 179 D HA -0.160 4.480 4.640 0.000 0.000 0.236 179 D C -0.140 176.114 176.300 -0.077 0.000 1.138 179 D CA 1.674 55.611 54.000 -0.106 0.000 0.676 179 D CB -1.097 39.622 40.800 -0.135 0.000 1.069 179 D HN 0.736 nan 8.370 nan 0.000 0.430 180 T N -4.045 110.473 114.554 -0.061 0.000 2.926 180 T HA 0.755 5.105 4.350 0.000 0.000 0.289 180 T C 0.090 174.761 174.700 -0.048 0.000 1.054 180 T CA -0.402 61.658 62.100 -0.066 0.000 1.015 180 T CB 3.518 72.347 68.868 -0.067 0.000 1.167 180 T HN 0.059 nan 8.240 nan 0.000 0.526 181 T N -0.957 113.556 114.554 -0.069 0.000 2.647 181 T HA 0.641 4.990 4.350 0.000 0.000 0.295 181 T C -1.358 173.354 174.700 0.021 0.000 1.126 181 T CA -0.445 61.644 62.100 -0.019 0.000 1.040 181 T CB 1.668 70.538 68.868 0.003 0.000 1.472 181 T HN 0.847 nan 8.240 nan 0.000 0.500 182 T N 2.105 116.707 114.554 0.080 0.000 2.876 182 T HA 0.505 4.855 4.350 0.000 0.000 0.289 182 T C -1.981 172.829 174.700 0.183 0.000 1.014 182 T CA -1.338 60.852 62.100 0.150 0.000 0.986 182 T CB 1.798 70.728 68.868 0.103 0.000 1.021 182 T HN 0.300 nan 8.240 nan 0.000 0.458 183 P HA -0.136 nan 4.420 nan 0.000 0.216 183 P C 1.251 178.611 177.300 0.100 0.000 1.157 183 P CA 1.191 64.400 63.100 0.180 0.000 0.880 183 P CB 0.169 31.940 31.700 0.118 0.000 0.791 184 A N -0.447 122.423 122.820 0.084 0.000 1.898 184 A HA -0.087 4.233 4.320 0.000 0.000 0.216 184 A C 2.300 179.910 177.584 0.042 0.000 1.181 184 A CA 2.056 54.121 52.037 0.048 0.000 0.620 184 A CB -1.566 17.460 19.000 0.044 0.000 0.819 184 A HN 0.196 nan 8.150 nan 0.000 0.442 185 A N -1.002 121.852 122.820 0.057 0.000 1.873 185 A HA -0.056 4.264 4.320 0.000 0.000 0.215 185 A C 2.172 179.786 177.584 0.050 0.000 1.186 185 A CA 2.171 54.231 52.037 0.039 0.000 0.616 185 A CB -0.489 18.535 19.000 0.041 0.000 0.823 185 A HN 0.548 nan 8.150 nan 0.000 0.442 186 M N 0.462 120.118 119.600 0.093 0.000 2.117 186 M HA -0.002 4.478 4.480 0.000 0.000 0.262 186 M C 2.090 178.433 176.300 0.072 0.000 1.065 186 M CA 1.631 57.000 55.300 0.115 0.000 1.114 186 M CB -0.773 31.961 32.600 0.224 0.000 1.361 186 M HN 0.365 nan 8.290 nan 0.000 0.408 187 A N -0.591 122.258 122.820 0.048 0.000 1.858 187 A HA -0.180 4.140 4.320 0.000 0.000 0.216 187 A C 2.299 179.890 177.584 0.012 0.000 1.190 187 A CA 2.758 54.804 52.037 0.015 0.000 0.617 187 A CB -1.739 17.254 19.000 -0.011 0.000 0.827 187 A HN 0.689 nan 8.150 nan 0.000 0.443 188 T N -3.367 111.191 114.554 0.007 0.000 2.788 188 T HA -0.135 4.215 4.350 0.000 0.000 0.268 188 T C 1.785 176.481 174.700 -0.007 0.000 1.044 188 T CA 2.146 64.243 62.100 -0.005 0.000 1.139 188 T CB -0.987 67.871 68.868 -0.016 0.000 0.867 188 T HN 0.308 nan 8.240 nan 0.000 0.454 189 T N 1.966 116.520 114.554 0.000 0.000 2.777 189 T HA 0.080 4.430 4.350 0.000 0.000 0.266 189 T C 1.765 176.483 174.700 0.029 0.000 1.040 189 T CA 1.124 63.224 62.100 0.000 0.000 1.141 189 T CB -0.499 68.376 68.868 0.011 0.000 0.868 189 T HN 0.243 nan 8.240 nan 0.000 0.444 190 L N 1.579 122.828 121.223 0.043 0.000 2.046 190 L HA 0.018 4.358 4.340 0.000 0.000 0.208 190 L C 2.482 179.379 176.870 0.045 0.000 1.077 190 L CA 1.798 56.671 54.840 0.055 0.000 0.747 190 L CB -0.567 41.525 42.059 0.054 0.000 0.896 190 L HN 0.083 nan 8.230 nan 0.000 0.432 191 R N -0.352 120.165 120.500 0.028 0.000 2.081 191 R HA -0.187 4.153 4.340 0.000 0.000 0.235 191 R C 2.253 178.562 176.300 0.015 0.000 1.131 191 R CA 1.807 57.919 56.100 0.020 0.000 0.960 191 R CB -0.181 30.124 30.300 0.008 0.000 0.856 191 R HN 0.352 nan 8.270 nan 0.000 0.436 192 K N -0.054 120.350 120.400 0.007 0.000 2.211 192 K HA -0.113 4.207 4.320 0.000 0.000 0.203 192 K C 1.848 178.461 176.600 0.022 0.000 1.050 192 K CA 0.732 57.019 56.287 0.000 0.000 0.945 192 K CB -0.000 32.485 32.500 -0.025 0.000 0.732 192 K HN 0.124 nan 8.250 nan 0.000 0.451 193 L N 0.439 121.688 121.223 0.044 0.000 2.179 193 L HA -0.028 4.312 4.340 0.000 0.000 0.208 193 L C 1.728 178.635 176.870 0.061 0.000 1.096 193 L CA 1.448 56.334 54.840 0.076 0.000 0.779 193 L CB -0.053 42.070 42.059 0.106 0.000 0.922 193 L HN 0.119 nan 8.230 nan 0.000 0.443 194 L N -1.969 119.282 121.223 0.047 0.000 2.513 194 L HA 0.058 4.398 4.340 0.000 0.000 0.222 194 L C 1.702 178.581 176.870 0.014 0.000 1.096 194 L CA 1.128 55.990 54.840 0.036 0.000 0.857 194 L CB -0.324 41.762 42.059 0.046 0.000 1.026 194 L HN 0.400 nan 8.230 nan 0.000 0.469 195 T N -5.021 109.539 114.554 0.010 0.000 2.992 195 T HA 0.208 4.558 4.350 0.000 0.000 0.255 195 T C 1.111 175.809 174.700 -0.003 0.000 0.938 195 T CA 0.406 62.504 62.100 -0.003 0.000 0.895 195 T CB 0.098 68.961 68.868 -0.007 0.000 1.221 195 T HN 0.112 nan 8.240 nan 0.000 0.512 196 G N 1.088 109.889 108.800 0.002 0.000 2.447 196 G HA2 0.366 4.326 3.960 0.000 0.000 0.269 196 G HA3 0.366 4.326 3.960 0.000 0.000 0.269 196 G C 0.340 175.242 174.900 0.003 0.000 1.455 196 G CA -0.250 44.849 45.100 -0.001 0.000 1.061 196 G HN 0.273 nan 8.290 nan 0.000 0.545 197 E N -0.551 119.651 120.200 0.004 0.000 2.548 197 E HA 0.070 4.420 4.350 0.000 0.000 0.206 197 E C 2.034 178.646 176.600 0.019 0.000 1.005 197 E CA -0.533 55.872 56.400 0.008 0.000 0.951 197 E CB 0.573 30.275 29.700 0.003 0.000 1.035 197 E HN 0.259 nan 8.360 nan 0.000 0.470 198 L N 0.308 121.545 121.223 0.024 0.000 2.012 198 L HA -0.062 4.278 4.340 0.000 0.000 0.210 198 L C 0.675 177.589 176.870 0.074 0.000 1.073 198 L CA 1.716 56.583 54.840 0.046 0.000 0.748 198 L CB -0.052 42.035 42.059 0.045 0.000 0.891 198 L HN 0.011 nan 8.230 nan 0.000 0.431 199 L N -1.065 120.197 121.223 0.064 0.000 2.322 199 L HA 0.365 4.705 4.340 0.000 0.000 0.269 199 L C 0.468 177.355 176.870 0.028 0.000 1.012 199 L CA -0.672 54.203 54.840 0.058 0.000 0.815 199 L CB 1.525 43.621 42.059 0.061 0.000 1.295 199 L HN 0.106 nan 8.230 nan 0.000 0.438 200 T N -1.687 112.877 114.554 0.018 0.000 2.766 200 T HA 0.058 4.408 4.350 0.000 0.000 0.295 200 T C 1.183 175.878 174.700 -0.009 0.000 1.024 200 T CA -0.673 61.428 62.100 0.003 0.000 1.018 200 T CB 0.922 69.789 68.868 -0.001 0.000 1.002 200 T HN 0.470 nan 8.240 nan 0.000 0.532 201 L N 1.057 122.271 121.223 -0.015 0.000 2.013 201 L HA -0.101 4.239 4.340 0.000 0.000 0.212 201 L C 2.736 179.582 176.870 -0.040 0.000 1.073 201 L CA 2.759 57.583 54.840 -0.025 0.000 0.753 201 L CB -1.960 40.084 42.059 -0.025 0.000 0.890 201 L HN 0.982 nan 8.230 nan 0.000 0.432 202 A N -1.089 121.705 122.820 -0.043 0.000 1.902 202 A HA -0.183 4.137 4.320 0.000 0.000 0.217 202 A C 2.420 179.950 177.584 -0.090 0.000 1.181 202 A CA 1.975 53.973 52.037 -0.065 0.000 0.623 202 A CB -0.702 18.265 19.000 -0.055 0.000 0.818 202 A HN 0.561 nan 8.150 nan 0.000 0.443 203 S N -1.057 114.605 115.700 -0.064 0.000 2.368 203 S HA -0.123 4.347 4.470 0.000 0.000 0.224 203 S C 2.088 176.646 174.600 -0.070 0.000 1.029 203 S CA 1.183 59.342 58.200 -0.068 0.000 0.988 203 S CB -0.313 62.877 63.200 -0.015 0.000 0.838 203 S HN 0.616 nan 8.310 nan 0.000 0.462 204 R N 0.923 121.401 120.500 -0.037 0.000 2.094 204 R HA -0.193 4.147 4.340 0.000 0.000 0.239 204 R C 2.534 178.805 176.300 -0.048 0.000 1.137 204 R CA 1.837 57.924 56.100 -0.021 0.000 0.943 204 R CB -0.314 29.978 30.300 -0.014 0.000 0.850 204 R HN 0.251 nan 8.270 nan 0.000 0.433 205 Q N 0.328 120.084 119.800 -0.074 0.000 2.124 205 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 205 Q C 1.904 177.805 176.000 -0.165 0.000 0.977 205 Q CA 2.010 57.759 55.803 -0.090 0.000 0.850 205 Q CB -0.144 28.542 28.738 -0.087 0.000 0.901 205 Q HN 0.276 nan 8.270 nan 0.000 0.429 206 Q N -0.557 119.084 119.800 -0.265 0.000 2.119 206 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 206 Q C 1.796 177.431 176.000 -0.607 0.000 0.972 206 Q CA 1.400 56.870 55.803 -0.556 0.000 0.847 206 Q CB -0.489 27.834 28.738 -0.691 0.000 0.903 206 Q HN 0.467 nan 8.270 nan 0.000 0.433 207 L N -0.042 121.035 121.223 -0.244 0.000 2.017 207 L HA -0.064 4.276 4.340 0.000 0.000 0.208 207 L C 2.200 179.131 176.870 0.101 0.000 1.073 207 L CA 1.772 56.645 54.840 0.056 0.000 0.745 207 L CB -0.648 41.477 42.059 0.110 0.000 0.894 207 L HN 0.478 nan 8.230 nan 0.000 0.432 208 I N -0.954 119.645 120.570 0.049 0.000 2.493 208 I HA -0.236 3.934 4.170 0.000 0.000 0.254 208 I C 1.625 177.810 176.117 0.115 0.000 1.160 208 I CA 1.093 62.463 61.300 0.117 0.000 1.445 208 I CB -0.205 37.876 38.000 0.135 0.000 1.086 208 I HN 0.333 nan 8.210 nan 0.000 0.433 209 D N 0.123 120.525 120.400 0.003 0.000 2.144 209 D HA -0.186 4.454 4.640 0.000 0.000 0.200 209 D C 1.854 178.195 176.300 0.070 0.000 0.978 209 D CA 0.986 54.979 54.000 -0.011 0.000 0.833 209 D CB -0.202 40.514 40.800 -0.140 0.000 0.961 209 D HN 0.431 nan 8.370 nan 0.000 0.470 210 W N 0.971 122.280 121.300 0.015 0.000 2.381 210 W HA 0.025 4.685 4.660 0.000 0.000 0.301 210 W C 2.345 178.858 176.519 -0.010 0.000 1.205 210 W CA 0.423 57.766 57.345 -0.003 0.000 1.285 210 W CB -0.907 28.547 29.460 -0.011 0.000 1.133 210 W HN 0.049 nan 8.180 nan 0.000 0.521 211 M N -0.201 119.541 119.600 0.237 0.000 2.117 211 M HA -0.207 4.273 4.480 0.000 0.000 0.262 211 M C 1.983 178.310 176.300 0.046 0.000 1.065 211 M CA 1.893 57.266 55.300 0.122 0.000 1.114 211 M CB -0.818 31.852 32.600 0.116 0.000 1.361 211 M HN -0.028 nan 8.290 nan 0.000 0.408 212 E N 0.678 120.890 120.200 0.019 0.000 2.204 212 E HA -0.167 4.183 4.350 0.000 0.000 0.195 212 E C 1.397 177.957 176.600 -0.067 0.000 0.990 212 E CA 1.196 57.526 56.400 -0.117 0.000 0.821 212 E CB 0.068 29.668 29.700 -0.167 0.000 0.750 212 E HN 0.490 nan 8.360 nan 0.000 0.477 213 A N 1.089 123.920 122.820 0.020 0.000 2.302 213 A HA 0.011 4.331 4.320 0.000 0.000 0.219 213 A C 0.265 177.867 177.584 0.029 0.000 1.243 213 A CA -0.066 51.991 52.037 0.033 0.000 0.856 213 A CB -0.105 18.947 19.000 0.088 0.000 0.893 213 A HN 0.216 nan 8.150 nan 0.000 0.491 214 D N 0.734 121.143 120.400 0.015 0.000 2.520 214 D HA 0.002 4.642 4.640 0.000 0.000 0.243 214 D C 0.775 177.077 176.300 0.003 0.000 1.160 214 D CA 0.500 54.506 54.000 0.009 0.000 0.877 214 D CB 0.729 41.528 40.800 -0.001 0.000 1.150 214 D HN 0.113 nan 8.370 nan 0.000 0.494 215 K N 2.754 123.162 120.400 0.013 0.000 2.353 215 K HA 0.070 4.390 4.320 0.000 0.000 0.195 215 K C 0.831 177.443 176.600 0.021 0.000 1.031 215 K CA 0.187 56.484 56.287 0.016 0.000 1.079 215 K CB 0.622 33.136 32.500 0.024 0.000 0.857 215 K HN 0.414 nan 8.250 nan 0.000 0.535 216 V N -2.481 117.447 119.914 0.023 0.000 2.915 216 V HA 0.570 4.690 4.120 0.000 0.000 0.364 216 V C 0.521 176.617 176.094 0.003 0.000 1.354 216 V CA -0.255 62.059 62.300 0.023 0.000 1.213 216 V CB 0.386 32.239 31.823 0.050 0.000 1.268 216 V HN 0.008 nan 8.190 nan 0.000 0.557 217 A N -0.146 122.671 122.820 -0.005 0.000 2.594 217 A HA 0.703 5.023 4.320 0.000 0.000 0.292 217 A C 1.658 179.231 177.584 -0.019 0.000 1.026 217 A CA 0.479 52.508 52.037 -0.013 0.000 0.983 217 A CB 0.053 19.044 19.000 -0.015 0.000 1.233 217 A HN 0.694 nan 8.150 nan 0.000 0.519 218 G N 2.055 110.845 108.800 -0.016 0.000 2.459 218 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 218 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 218 G C -0.015 174.870 174.900 -0.025 0.000 1.183 218 G CA 1.511 46.598 45.100 -0.021 0.000 0.776 218 G HN 0.493 nan 8.290 nan 0.000 0.552 219 P HA 0.135 nan 4.420 nan 0.000 0.242 219 P C 0.911 178.197 177.300 -0.024 0.000 1.197 219 P CA 0.326 63.412 63.100 -0.022 0.000 0.765 219 P CB 0.102 31.791 31.700 -0.018 0.000 0.936 220 L N -1.145 120.063 121.223 -0.024 0.000 2.630 220 L HA 0.226 4.566 4.340 0.000 0.000 0.170 220 L C 2.497 179.350 176.870 -0.027 0.000 1.724 220 L CA -0.669 54.157 54.840 -0.022 0.000 3.098 220 L CB -1.087 40.960 42.059 -0.020 0.000 2.970 220 L HN -0.258 nan 8.230 nan 0.000 0.834 221 L N -0.186 121.023 121.223 -0.022 0.000 2.127 221 L HA -0.179 4.161 4.340 0.000 0.000 0.211 221 L C 2.806 179.646 176.870 -0.049 0.000 1.089 221 L CA 1.319 56.144 54.840 -0.024 0.000 0.757 221 L CB -0.538 41.520 42.059 -0.002 0.000 0.899 221 L HN 0.424 nan 8.230 nan 0.000 0.434 222 R N 0.003 120.475 120.500 -0.047 0.000 2.096 222 R HA -0.140 4.200 4.340 0.000 0.000 0.235 222 R C 2.505 178.763 176.300 -0.070 0.000 1.127 222 R CA 1.621 57.685 56.100 -0.059 0.000 0.968 222 R CB -0.393 29.877 30.300 -0.049 0.000 0.861 222 R HN 0.451 nan 8.270 nan 0.000 0.440 223 S N -0.308 115.356 115.700 -0.060 0.000 2.547 223 S HA -0.001 4.469 4.470 0.000 0.000 0.235 223 S C 1.613 176.163 174.600 -0.083 0.000 0.980 223 S CA 0.870 59.033 58.200 -0.062 0.000 0.941 223 S CB 0.325 63.497 63.200 -0.047 0.000 0.763 223 S HN 0.343 nan 8.310 nan 0.000 0.532 224 A N -0.061 122.697 122.820 -0.104 0.000 2.382 224 A HA 0.560 4.880 4.320 0.000 0.000 0.228 224 A C 0.399 177.846 177.584 -0.228 0.000 1.217 224 A CA -0.424 51.529 52.037 -0.141 0.000 0.923 224 A CB -0.013 18.915 19.000 -0.120 0.000 0.979 224 A HN 0.458 nan 8.150 nan 0.000 0.515 225 L N 2.958 124.050 121.223 -0.218 0.000 2.313 225 L HA 0.359 4.699 4.340 0.000 0.000 0.282 225 L C -2.020 174.676 176.870 -0.290 0.000 1.092 225 L CA -1.650 52.999 54.840 -0.317 0.000 0.831 225 L CB 0.554 42.507 42.059 -0.177 0.000 1.159 225 L HN 0.120 nan 8.230 nan 0.000 0.442 226 P HA 0.234 nan 4.420 nan 0.000 0.276 226 P C -1.030 176.252 177.300 -0.030 0.000 1.244 226 P CA -0.660 62.301 63.100 -0.231 0.000 0.801 226 P CB 0.856 32.391 31.700 -0.275 0.000 1.006 227 A N 0.830 123.662 122.820 0.020 0.000 2.531 227 A HA 0.402 4.722 4.320 0.000 0.000 0.236 227 A C 1.427 179.103 177.584 0.154 0.000 1.062 227 A CA 0.923 52.999 52.037 0.066 0.000 0.760 227 A CB -1.353 17.667 19.000 0.033 0.000 0.995 227 A HN 0.939 nan 8.150 nan 0.000 0.501 228 G N 0.450 109.334 108.800 0.140 0.000 2.232 228 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 228 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 228 G C -0.085 174.889 174.900 0.124 0.000 0.996 228 G CA 0.141 45.311 45.100 0.117 0.000 0.626 228 G HN 0.756 nan 8.290 nan 0.000 0.509 229 W N 0.452 121.719 121.300 -0.055 0.000 2.375 229 W HA 0.744 5.404 4.660 -0.000 0.000 0.336 229 W C 0.195 176.721 176.519 0.012 0.000 1.160 229 W CA -1.069 56.242 57.345 -0.057 0.000 1.266 229 W CB 0.557 29.942 29.460 -0.126 0.000 1.195 229 W HN 0.110 nan 8.180 nan 0.000 0.599 230 F N 4.837 124.840 119.950 0.089 0.000 2.421 230 F HA 0.679 5.206 4.527 0.000 0.000 0.337 230 F C -0.828 175.028 175.800 0.093 0.000 1.105 230 F CA -1.489 56.543 58.000 0.055 0.000 1.049 230 F CB 0.484 39.480 39.000 -0.007 0.000 1.139 230 F HN 0.180 nan 8.300 nan 0.000 0.479 231 I N 5.111 125.352 120.570 -0.548 0.000 2.644 231 I HA 0.670 4.840 4.170 0.000 0.000 0.291 231 I C -1.823 173.998 176.117 -0.493 0.000 1.180 231 I CA -0.544 60.591 61.300 -0.275 0.000 1.040 231 I CB 1.632 39.585 38.000 -0.078 0.000 1.255 231 I HN 0.810 nan 8.210 nan 0.000 0.422 232 A N 5.606 128.326 122.820 -0.167 0.000 2.332 232 A HA 0.783 5.103 4.320 0.000 0.000 0.300 232 A C -1.494 176.107 177.584 0.028 0.000 1.153 232 A CA -0.401 51.597 52.037 -0.064 0.000 0.764 232 A CB 0.868 19.951 19.000 0.138 0.000 1.174 232 A HN 0.734 nan 8.150 nan 0.000 0.467 233 D N 0.921 121.323 120.400 0.004 0.000 2.652 233 D HA 0.785 5.425 4.640 0.000 0.000 0.285 233 D C -0.969 175.337 176.300 0.011 0.000 1.173 233 D CA -0.686 53.322 54.000 0.013 0.000 0.981 233 D CB 1.037 41.834 40.800 -0.004 0.000 1.440 233 D HN 0.235 nan 8.370 nan 0.000 0.485 234 K N -0.344 120.058 120.400 0.002 0.000 2.565 234 K HA 0.573 4.893 4.320 0.000 0.000 0.251 234 K C -1.369 175.228 176.600 -0.006 0.000 0.956 234 K CA -0.392 55.895 56.287 0.000 0.000 0.809 234 K CB 1.617 34.120 32.500 0.004 0.000 1.267 234 K HN 0.659 nan 8.250 nan 0.000 0.438 235 S N 1.232 116.932 115.700 0.000 0.000 2.739 235 S HA 0.965 5.435 4.470 0.000 0.000 0.306 235 S C -0.008 174.614 174.600 0.037 0.000 1.115 235 S CA -0.440 57.762 58.200 0.004 0.000 0.985 235 S CB 1.791 64.988 63.200 -0.005 0.000 1.133 235 S HN 0.774 nan 8.310 nan 0.000 0.541 236 G N -0.939 107.895 108.800 0.057 0.000 2.698 236 G HA2 0.806 4.766 3.960 0.000 0.000 0.293 236 G HA3 0.806 4.766 3.960 0.000 0.000 0.293 236 G C -1.353 173.595 174.900 0.081 0.000 1.437 236 G CA -0.402 44.753 45.100 0.092 0.000 0.852 236 G HN 1.394 nan 8.290 nan 0.000 0.499 237 A N -0.156 122.705 122.820 0.069 0.000 2.612 237 A HA 0.952 5.272 4.320 0.000 0.000 0.293 237 A C -0.135 177.479 177.584 0.050 0.000 1.075 237 A CA 0.209 52.278 52.037 0.053 0.000 0.680 237 A CB 1.413 20.422 19.000 0.014 0.000 1.279 237 A HN 2.223 nan 8.150 nan 0.000 0.411 241 R N 1.477 121.993 120.500 0.027 0.000 2.346 241 R HA 0.131 4.471 4.340 0.000 0.000 0.208 241 R C 1.075 177.397 176.300 0.037 0.000 1.052 241 R CA 0.809 56.927 56.100 0.029 0.000 1.116 241 R CB -0.273 30.045 30.300 0.030 0.000 1.003 241 R HN 0.322 nan 8.270 nan 0.000 0.482 242 G N 0.350 109.172 108.800 0.036 0.000 2.162 242 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 242 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 242 G C 0.182 175.118 174.900 0.060 0.000 0.976 242 G CA 0.353 45.478 45.100 0.041 0.000 0.655 242 G HN 0.368 nan 8.290 nan 0.000 0.533 243 S N -0.487 115.258 115.700 0.074 0.000 2.579 243 S HA 0.610 5.080 4.470 0.000 0.000 0.275 243 S C 0.457 175.121 174.600 0.107 0.000 1.345 243 S CA 0.380 58.645 58.200 0.108 0.000 1.031 243 S CB 1.608 64.881 63.200 0.121 0.000 0.892 243 S HN 0.804 nan 8.310 nan 0.000 0.529 244 R N -0.044 120.537 120.500 0.135 0.000 2.626 244 R HA 0.673 5.013 4.340 0.000 0.000 0.274 244 R C -0.660 175.727 176.300 0.145 0.000 1.031 244 R CA -0.204 55.962 56.100 0.110 0.000 0.898 244 R CB 1.492 31.832 30.300 0.066 0.000 1.222 244 R HN 0.834 nan 8.270 nan 0.000 0.455 245 G N 2.253 111.115 108.800 0.104 0.000 2.704 245 G HA2 0.700 4.660 3.960 0.000 0.000 0.293 245 G HA3 0.700 4.660 3.960 0.000 0.000 0.293 245 G C -1.734 173.091 174.900 -0.124 0.000 1.421 245 G CA -0.543 44.556 45.100 -0.000 0.000 0.870 245 G HN 0.662 nan 8.290 nan 0.000 0.492 246 I N 0.688 121.056 120.570 -0.337 0.000 2.741 246 I HA 0.480 4.650 4.170 0.000 0.000 0.288 246 I C -1.401 174.556 176.117 -0.266 0.000 1.482 246 I CA -1.150 60.027 61.300 -0.206 0.000 1.050 246 I CB 1.825 39.758 38.000 -0.112 0.000 1.388 246 I HN 0.697 nan 8.210 nan 0.000 0.428 247 I N 4.854 125.336 120.570 -0.147 0.000 2.530 247 I HA 1.015 5.185 4.170 0.000 0.000 0.297 247 I C -0.706 175.393 176.117 -0.031 0.000 1.011 247 I CA -0.389 60.849 61.300 -0.102 0.000 1.107 247 I CB 1.882 39.858 38.000 -0.040 0.000 1.285 247 I HN 0.648 nan 8.210 nan 0.000 0.436 248 A N 3.971 126.788 122.820 -0.004 0.000 2.604 248 A HA 0.882 5.202 4.320 0.000 0.000 0.295 248 A C -1.371 176.271 177.584 0.098 0.000 1.067 248 A CA -0.477 51.590 52.037 0.049 0.000 0.683 248 A CB 1.577 20.605 19.000 0.047 0.000 1.281 248 A HN 1.302 nan 8.150 nan 0.000 0.407 249 A N 1.428 124.343 122.820 0.159 0.000 2.304 249 A HA 0.782 5.102 4.320 0.000 0.000 0.314 249 A C -0.394 177.388 177.584 0.331 0.000 1.187 249 A CA -0.273 51.895 52.037 0.218 0.000 0.810 249 A CB 0.168 19.298 19.000 0.217 0.000 1.183 249 A HN 2.105 nan 8.150 nan 0.000 0.487 250 L N 0.280 121.711 121.223 0.347 0.000 2.397 250 L HA 1.103 5.443 4.340 0.000 0.000 0.251 250 L C -0.151 176.941 176.870 0.371 0.000 1.064 250 L CA -0.734 54.354 54.840 0.413 0.000 0.859 250 L CB 1.949 44.213 42.059 0.341 0.000 1.468 250 L HN 1.233 nan 8.230 nan 0.000 0.411 251 G N -0.276 108.662 108.800 0.230 0.000 2.355 251 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 251 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 251 G C -3.458 170.946 174.900 -0.826 0.000 1.507 251 G CA -0.538 44.424 45.100 -0.229 0.000 0.823 251 G HN 0.568 nan 8.290 nan 0.000 0.569 255 G N 1.347 110.055 108.800 -0.153 0.000 2.180 255 G HA2 -0.345 3.615 3.960 0.000 0.000 0.263 255 G HA3 -0.345 3.615 3.960 0.000 0.000 0.263 255 G C 0.224 175.123 174.900 -0.001 0.000 0.989 255 G CA 0.755 45.857 45.100 0.003 0.000 0.692 255 G HN 0.331 nan 8.290 nan 0.000 0.526 256 K N 0.465 120.784 120.400 -0.134 0.000 2.422 256 K HA 0.465 4.785 4.320 0.000 0.000 0.251 256 K C -2.819 173.606 176.600 -0.292 0.000 0.933 256 K CA -2.079 54.030 56.287 -0.297 0.000 0.798 256 K CB 3.312 35.670 32.500 -0.236 0.000 1.238 256 K HN -0.012 nan 8.250 nan 0.000 0.428 257 P HA 0.041 nan 4.420 nan 0.000 0.280 257 P C -0.184 177.079 177.300 -0.062 0.000 1.244 257 P CA -0.183 62.815 63.100 -0.170 0.000 0.784 257 P CB 1.138 32.670 31.700 -0.281 0.000 0.913 258 S N 1.867 117.630 115.700 0.105 0.000 2.820 258 S HA 0.259 4.729 4.470 0.000 0.000 0.265 258 S C 0.418 175.131 174.600 0.189 0.000 1.043 258 S CA -0.465 57.813 58.200 0.130 0.000 1.245 258 S CB 0.389 63.690 63.200 0.169 0.000 1.187 258 S HN 0.499 nan 8.310 nan 0.000 0.673 259 R N 0.481 121.133 120.500 0.252 0.000 2.643 259 R HA 0.558 4.898 4.340 0.000 0.000 0.269 259 R C -1.921 174.482 176.300 0.171 0.000 1.037 259 R CA -0.676 55.542 56.100 0.196 0.000 0.894 259 R CB 1.179 31.622 30.300 0.238 0.000 1.238 259 R HN 0.191 nan 8.270 nan 0.000 0.459 260 I N 3.844 124.461 120.570 0.079 0.000 2.392 260 I HA 0.421 4.591 4.170 0.000 0.000 0.295 260 I C -0.403 175.711 176.117 -0.005 0.000 0.985 260 I CA -0.707 60.623 61.300 0.050 0.000 1.221 260 I CB 1.774 39.785 38.000 0.017 0.000 1.366 260 I HN 0.308 nan 8.210 nan 0.000 0.467 261 V N 6.740 126.642 119.914 -0.020 0.000 2.577 261 V HA 0.478 4.598 4.120 0.000 0.000 0.303 261 V C -0.321 175.673 176.094 -0.167 0.000 1.042 261 V CA -0.654 61.572 62.300 -0.124 0.000 0.872 261 V CB 2.633 34.437 31.823 -0.032 0.000 0.998 261 V HN 0.432 nan 8.190 nan 0.000 0.423 262 V N 6.198 125.944 119.914 -0.280 0.000 2.588 262 V HA 0.616 4.736 4.120 0.000 0.000 0.304 262 V C -0.529 175.356 176.094 -0.348 0.000 1.042 262 V CA -0.400 61.724 62.300 -0.293 0.000 0.877 262 V CB 1.971 33.678 31.823 -0.194 0.000 0.996 262 V HN 0.722 nan 8.190 nan 0.000 0.425 263 I N 4.889 125.203 120.570 -0.426 0.000 2.569 263 I HA 0.579 4.749 4.170 0.000 0.000 0.290 263 I C -1.507 174.288 176.117 -0.537 0.000 1.088 263 I CA -0.586 60.541 61.300 -0.289 0.000 1.047 263 I CB 2.203 40.166 38.000 -0.062 0.000 1.237 263 I HN 0.467 nan 8.210 nan 0.000 0.421 264 Y N 2.598 122.744 120.300 -0.257 0.000 2.553 264 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 264 Y C 0.201 175.931 175.900 -0.283 0.000 1.019 264 Y CA -0.895 56.998 58.100 -0.346 0.000 1.032 264 Y CB 2.552 40.601 38.460 -0.684 0.000 1.284 264 Y HN 0.564 nan 8.280 nan 0.000 0.466 265 T N -3.299 111.361 114.554 0.176 0.000 2.906 265 T HA 0.352 4.702 4.350 0.000 0.000 0.295 265 T C 0.371 175.279 174.700 0.347 0.000 1.061 265 T CA -0.482 61.767 62.100 0.249 0.000 1.000 265 T CB 1.452 70.415 68.868 0.158 0.000 1.103 265 T HN 0.671 nan 8.240 nan 0.000 0.486 266 T N -1.029 113.721 114.554 0.327 0.000 3.252 266 T HA 0.503 4.853 4.350 0.000 0.000 0.250 266 T C 1.178 175.957 174.700 0.131 0.000 1.123 266 T CA 0.117 62.348 62.100 0.219 0.000 1.006 266 T CB -1.170 67.781 68.868 0.138 0.000 0.992 266 T HN 1.988 nan 8.240 nan 0.000 0.547 267 G N 0.698 109.574 108.800 0.125 0.000 2.879 267 G HA2 0.254 4.214 3.960 0.000 0.000 0.686 267 G HA3 0.254 4.214 3.960 0.000 0.000 0.686 267 G C -0.400 174.540 174.900 0.067 0.000 1.115 267 G CA -0.460 44.690 45.100 0.084 0.000 0.770 267 G HN 1.527 nan 8.290 nan 0.000 0.601 268 S N 0.429 116.161 115.700 0.053 0.000 2.672 268 S HA 0.690 5.160 4.470 0.000 0.000 0.271 268 S C 0.327 174.946 174.600 0.032 0.000 1.171 268 S CA -0.110 58.115 58.200 0.042 0.000 0.817 268 S CB 1.706 64.933 63.200 0.045 0.000 1.150 268 S HN 0.908 nan 8.310 nan 0.000 0.478 269 Q N 0.128 119.944 119.800 0.026 0.000 2.280 269 Q HA 0.443 4.783 4.340 0.000 0.000 0.201 269 Q C 0.676 176.686 176.000 0.017 0.000 0.890 269 Q CA 0.096 55.911 55.803 0.020 0.000 0.947 269 Q CB 0.470 29.218 28.738 0.017 0.000 1.081 269 Q HN 0.790 nan 8.270 nan 0.000 0.502 270 A N 1.581 124.413 122.820 0.019 0.000 2.425 270 A HA 0.237 4.557 4.320 0.000 0.000 0.242 270 A C 0.710 178.301 177.584 0.013 0.000 1.077 270 A CA -0.205 51.841 52.037 0.015 0.000 0.781 270 A CB 0.122 19.132 19.000 0.017 0.000 1.020 270 A HN 0.332 nan 8.150 nan 0.000 0.494 271 T N 0.124 114.683 114.554 0.008 0.000 2.855 271 T HA 0.176 4.526 4.350 0.000 0.000 0.314 271 T C 1.097 175.800 174.700 0.005 0.000 1.077 271 T CA 0.516 62.619 62.100 0.005 0.000 1.095 271 T CB 0.223 69.093 68.868 0.003 0.000 0.987 271 T HN 0.672 nan 8.240 nan 0.000 0.546 272 M N 1.085 120.686 119.600 0.001 0.000 2.108 272 M HA -0.100 4.380 4.480 0.000 0.000 0.261 272 M C 1.503 177.801 176.300 -0.003 0.000 1.066 272 M CA 1.754 57.053 55.300 -0.001 0.000 1.107 272 M CB -1.219 31.376 32.600 -0.008 0.000 1.356 272 M HN 0.732 nan 8.290 nan 0.000 0.406 273 D N -0.403 119.995 120.400 -0.004 0.000 2.144 273 D HA -0.170 4.470 4.640 0.000 0.000 0.199 273 D C 1.950 178.248 176.300 -0.004 0.000 0.984 273 D CA 1.432 55.429 54.000 -0.005 0.000 0.834 273 D CB -0.298 40.499 40.800 -0.006 0.000 0.955 273 D HN 0.483 nan 8.370 nan 0.000 0.465 274 E N 0.921 121.120 120.200 -0.001 0.000 2.106 274 E HA -0.116 4.234 4.350 0.000 0.000 0.192 274 E C 2.009 178.611 176.600 0.003 0.000 0.984 274 E CA 0.915 57.315 56.400 0.000 0.000 0.806 274 E CB 0.047 29.749 29.700 0.003 0.000 0.750 274 E HN -0.018 nan 8.360 nan 0.000 0.458 275 R N 0.506 121.010 120.500 0.007 0.000 2.083 275 R HA -0.045 4.295 4.340 0.000 0.000 0.237 275 R C 2.100 178.403 176.300 0.006 0.000 1.137 275 R CA 1.698 57.805 56.100 0.012 0.000 0.951 275 R CB -0.501 29.810 30.300 0.017 0.000 0.851 275 R HN 0.230 nan 8.270 nan 0.000 0.434 276 N N 0.177 118.877 118.700 0.000 0.000 2.043 276 N HA -0.193 4.547 4.740 0.000 0.000 0.193 276 N C 1.695 177.199 175.510 -0.009 0.000 1.037 276 N CA 1.215 54.262 53.050 -0.006 0.000 0.851 276 N CB -0.356 38.125 38.487 -0.010 0.000 1.027 276 N HN 0.176 nan 8.380 nan 0.000 0.422 277 R N 0.833 121.327 120.500 -0.010 0.000 2.119 277 R HA -0.150 4.190 4.340 0.000 0.000 0.246 277 R C 1.862 178.153 176.300 -0.015 0.000 1.146 277 R CA 1.384 57.476 56.100 -0.014 0.000 0.962 277 R CB 0.082 30.375 30.300 -0.012 0.000 0.863 277 R HN 0.249 nan 8.270 nan 0.000 0.442 278 Q N 0.013 119.808 119.800 -0.010 0.000 2.119 278 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 278 Q C 2.107 178.099 176.000 -0.013 0.000 0.972 278 Q CA 0.997 56.793 55.803 -0.012 0.000 0.847 278 Q CB -0.082 28.655 28.738 -0.003 0.000 0.903 278 Q HN 0.396 nan 8.270 nan 0.000 0.433 279 I N 0.557 121.123 120.570 -0.006 0.000 2.252 279 I HA -0.171 3.999 4.170 0.000 0.000 0.245 279 I C 2.248 178.361 176.117 -0.007 0.000 1.102 279 I CA 1.114 62.413 61.300 -0.002 0.000 1.385 279 I CB -1.453 36.545 38.000 -0.002 0.000 1.064 279 I HN 0.020 nan 8.210 nan 0.000 0.414 280 A N 0.614 123.425 122.820 -0.016 0.000 1.908 280 A HA -0.223 4.097 4.320 0.000 0.000 0.218 280 A C 2.252 179.817 177.584 -0.030 0.000 1.181 280 A CA 1.693 53.714 52.037 -0.026 0.000 0.627 280 A CB -0.670 18.311 19.000 -0.031 0.000 0.818 280 A HN 0.475 nan 8.150 nan 0.000 0.445 281 E N -0.489 119.694 120.200 -0.029 0.000 2.150 281 E HA -0.129 4.221 4.350 0.000 0.000 0.193 281 E C 1.878 178.456 176.600 -0.035 0.000 0.985 281 E CA 1.062 57.441 56.400 -0.034 0.000 0.814 281 E CB -0.263 29.417 29.700 -0.033 0.000 0.752 281 E HN 0.721 nan 8.360 nan 0.000 0.466 282 I N 0.691 121.239 120.570 -0.036 0.000 2.252 282 I HA -0.179 3.991 4.170 0.000 0.000 0.245 282 I C 2.564 178.682 176.117 0.002 0.000 1.102 282 I CA 1.131 62.400 61.300 -0.052 0.000 1.385 282 I CB -0.565 37.399 38.000 -0.059 0.000 1.064 282 I HN 0.155 nan 8.210 nan 0.000 0.414 283 G N 0.666 109.478 108.800 0.019 0.000 2.446 283 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 283 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 283 G C 1.886 176.779 174.900 -0.012 0.000 1.168 283 G CA 0.877 45.994 45.100 0.029 0.000 0.771 283 G HN 0.488 nan 8.290 nan 0.000 0.551 284 A N 0.535 123.328 122.820 -0.045 0.000 1.908 284 A HA -0.083 4.237 4.320 0.000 0.000 0.218 284 A C 2.656 180.210 177.584 -0.049 0.000 1.181 284 A CA 2.530 54.522 52.037 -0.075 0.000 0.627 284 A CB -0.817 18.141 19.000 -0.071 0.000 0.818 284 A HN 0.483 nan 8.150 nan 0.000 0.445 285 S N -0.907 114.791 115.700 -0.002 0.000 2.387 285 S HA -0.109 4.361 4.470 0.000 0.000 0.226 285 S C 1.922 176.597 174.600 0.124 0.000 1.026 285 S CA 1.311 59.550 58.200 0.064 0.000 0.972 285 S CB -0.458 62.779 63.200 0.060 0.000 0.814 285 S HN 0.561 nan 8.310 nan 0.000 0.477 286 L N 1.486 122.781 121.223 0.121 0.000 2.083 286 L HA 0.004 4.344 4.340 0.000 0.000 0.209 286 L C 1.929 178.978 176.870 0.298 0.000 1.083 286 L CA 1.682 56.656 54.840 0.224 0.000 0.752 286 L CB -0.550 41.671 42.059 0.270 0.000 0.899 286 L HN 0.289 nan 8.230 nan 0.000 0.433 287 I N 0.014 120.656 120.570 0.121 0.000 2.162 287 I HA -0.249 3.921 4.170 0.000 0.000 0.238 287 I C 2.500 178.642 176.117 0.041 0.000 1.076 287 I CA 1.491 62.785 61.300 -0.009 0.000 1.353 287 I CB -1.374 36.401 38.000 -0.374 0.000 1.063 287 I HN 0.414 nan 8.210 nan 0.000 0.408 288 K N 0.322 120.664 120.400 -0.096 0.000 2.089 288 K HA -0.224 4.096 4.320 0.000 0.000 0.210 288 K C 1.517 177.920 176.600 -0.329 0.000 1.048 288 K CA 1.639 57.778 56.287 -0.247 0.000 0.926 288 K CB -0.076 32.183 32.500 -0.401 0.000 0.714 288 K HN 0.452 nan 8.250 nan 0.000 0.448 289 H N -1.209 117.842 119.070 -0.031 0.000 2.505 289 H HA -0.016 4.540 4.556 0.000 0.000 0.289 289 H C 0.344 175.710 175.328 0.062 0.000 1.052 289 H CA -0.435 55.524 56.048 -0.149 0.000 1.156 289 H CB -0.291 29.105 29.762 -0.611 0.000 1.507 289 H HN 0.326 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.360 121.300 0.100 0.000 2.388 290 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 290 W CA 0.000 57.452 57.345 0.178 0.000 1.226 290 W CB 0.000 29.640 29.460 0.300 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535