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 2fau_1_A DATA FIRST_RESID 6 DATA SEQUENCE GFFGPIXEID IVLNDGETRK MAEMKTEDGK VEKHYLFYDG ESVSGKVNLA DATA SEQUENCE FKQPGKRLEH QGIRIEFVGQ IELFNDKSNT HEFVNLVKEL ALPGELTQSR DATA SEQUENCE SYDFEFMQVE KPYESYIGAN VRLRYFLKVT IVRRLTDLVK EYDLIVHQLA DATA SEQUENCE TYPDVNNSIK MEVGIEDXLH IEFEYNKSKY HLKDVIVGKI YFLLVRIKIQ DATA SEQUENCE HMELQLIKKE ITGIGPSTTT ETETIAKYEI MDGXXXXXXS IPIRLFLAGY DATA SEQUENCE DPTPTMRDVN KKFSVRYFLN LVLVDEEDRR YFKQQEIILW RKAP 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.900 174.900 0.000 0.000 0.946 6 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 7 F N 0.725 120.646 119.950 -0.049 0.000 2.404 7 F HA 0.428 4.955 4.527 0.000 0.000 0.358 7 F C 1.103 176.904 175.800 0.002 0.000 1.120 7 F CA -0.982 56.926 58.000 -0.153 0.000 1.144 7 F CB 0.459 39.416 39.000 -0.072 0.000 1.133 7 F HN 0.210 nan 8.300 nan 0.000 0.495 8 F N 0.641 120.715 119.950 0.206 0.000 2.988 8 F HA -0.263 4.264 4.527 0.000 0.000 0.287 8 F C 1.791 177.646 175.800 0.092 0.000 0.781 8 F CA 0.245 58.320 58.000 0.124 0.000 1.221 8 F CB -1.663 37.404 39.000 0.112 0.000 1.392 8 F HN 0.653 nan 8.300 nan 0.000 0.425 9 G N 0.380 109.287 108.800 0.177 0.000 2.513 9 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 9 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 9 G C -0.484 174.488 174.900 0.119 0.000 1.160 9 G CA 1.642 46.814 45.100 0.118 0.000 0.767 9 G HN 0.382 nan 8.290 nan 0.000 0.571 10 P HA 0.050 nan 4.420 nan 0.000 0.218 10 P C 1.053 178.442 177.300 0.147 0.000 1.149 10 P CA 0.522 63.691 63.100 0.115 0.000 0.817 10 P CB 0.131 31.892 31.700 0.103 0.000 0.785 14 I N 3.438 124.014 120.570 0.011 0.000 2.321 14 I HA 0.444 4.614 4.170 0.000 0.000 0.291 14 I C -0.595 175.549 176.117 0.044 0.000 0.998 14 I CA -0.603 60.707 61.300 0.016 0.000 1.227 14 I CB 1.204 39.211 38.000 0.012 0.000 1.368 14 I HN 0.321 nan 8.210 nan 0.000 0.466 15 D N 7.647 128.078 120.400 0.051 0.000 2.649 15 D HA 0.529 5.169 4.640 0.000 0.000 0.249 15 D C -0.538 175.795 176.300 0.055 0.000 1.112 15 D CA -0.251 53.791 54.000 0.070 0.000 0.850 15 D CB 3.020 43.862 40.800 0.070 0.000 1.399 15 D HN 0.288 nan 8.370 nan 0.000 0.503 16 I N 1.757 122.337 120.570 0.017 0.000 2.378 16 I HA 0.362 4.532 4.170 0.000 0.000 0.291 16 I C -0.390 175.615 176.117 -0.186 0.000 0.992 16 I CA -0.898 60.341 61.300 -0.103 0.000 1.154 16 I CB 1.986 39.803 38.000 -0.305 0.000 1.315 16 I HN -0.094 nan 8.210 nan 0.000 0.448 17 V N 6.952 126.832 119.914 -0.057 0.000 2.577 17 V HA 0.391 4.511 4.120 0.000 0.000 0.303 17 V C -0.044 176.029 176.094 -0.035 0.000 1.042 17 V CA -0.635 61.651 62.300 -0.024 0.000 0.872 17 V CB 2.200 34.040 31.823 0.028 0.000 0.998 17 V HN 0.501 nan 8.190 nan 0.000 0.423 18 L N 3.739 124.952 121.223 -0.017 0.000 2.331 18 L HA 0.360 4.701 4.340 0.000 0.000 0.278 18 L C 1.505 178.321 176.870 -0.090 0.000 1.106 18 L CA -0.004 54.814 54.840 -0.037 0.000 0.824 18 L CB 0.533 42.579 42.059 -0.022 0.000 1.142 18 L HN 0.702 nan 8.230 nan 0.000 0.443 19 N N 1.462 120.089 118.700 -0.122 0.000 2.094 19 N HA -0.211 4.529 4.740 0.000 0.000 0.191 19 N C 0.403 175.859 175.510 -0.090 0.000 1.023 19 N CA 1.623 54.607 53.050 -0.110 0.000 0.857 19 N CB 0.044 38.456 38.487 -0.125 0.000 1.013 19 N HN 0.740 nan 8.380 nan 0.000 0.426 20 D N -0.674 119.662 120.400 -0.105 0.000 2.525 20 D HA 0.115 4.755 4.640 0.000 0.000 0.229 20 D C 1.347 177.541 176.300 -0.177 0.000 1.202 20 D CA -0.311 53.620 54.000 -0.115 0.000 0.828 20 D CB -0.348 40.389 40.800 -0.105 0.000 1.008 20 D HN 0.129 nan 8.370 nan 0.000 0.493 21 G N 0.917 109.577 108.800 -0.233 0.000 2.469 21 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 21 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 21 G C 1.460 176.334 174.900 -0.043 0.000 1.150 21 G CA 0.448 45.320 45.100 -0.381 0.000 0.763 21 G HN 0.202 nan 8.290 nan 0.000 0.561 22 E N 0.354 120.562 120.200 0.014 0.000 2.147 22 E HA -0.150 4.200 4.350 0.000 0.000 0.199 22 E C 2.722 179.354 176.600 0.053 0.000 1.005 22 E CA 1.799 58.234 56.400 0.059 0.000 0.810 22 E CB -0.525 29.194 29.700 0.033 0.000 0.736 22 E HN 0.652 nan 8.360 nan 0.000 0.460 23 T N -2.276 112.286 114.554 0.013 0.000 3.069 23 T HA 0.173 4.524 4.350 0.000 0.000 0.252 23 T C 0.930 175.638 174.700 0.013 0.000 1.053 23 T CA -0.387 61.721 62.100 0.013 0.000 0.964 23 T CB 0.429 69.292 68.868 -0.007 0.000 1.005 23 T HN -0.093 nan 8.240 nan 0.000 0.532 24 R N 1.737 122.242 120.500 0.009 0.000 2.254 24 R HA 0.426 4.766 4.340 0.000 0.000 0.318 24 R C -0.031 176.369 176.300 0.166 0.000 1.031 24 R CA -0.656 55.450 56.100 0.010 0.000 0.905 24 R CB 0.755 30.959 30.300 -0.160 0.000 1.050 24 R HN 0.158 nan 8.270 nan 0.000 0.456 25 K N 3.775 124.242 120.400 0.112 0.000 2.276 25 K HA 0.092 4.413 4.320 0.000 0.000 0.259 25 K C -0.475 176.198 176.600 0.122 0.000 1.001 25 K CA 0.165 56.517 56.287 0.108 0.000 0.927 25 K CB 0.680 33.223 32.500 0.071 0.000 0.969 25 K HN 0.531 nan 8.250 nan 0.000 0.490 26 M N 2.921 122.540 119.600 0.030 0.000 2.181 26 M HA 0.311 4.791 4.480 0.000 0.000 0.323 26 M C -0.592 175.676 176.300 -0.054 0.000 1.004 26 M CA -0.721 54.542 55.300 -0.062 0.000 0.941 26 M CB 1.959 34.438 32.600 -0.202 0.000 1.579 26 M HN 0.717 nan 8.290 nan 0.000 0.427 27 A N 3.571 126.357 122.820 -0.056 0.000 2.271 27 A HA 0.631 4.951 4.320 0.000 0.000 0.288 27 A C -0.434 177.135 177.584 -0.025 0.000 1.094 27 A CA -0.491 51.525 52.037 -0.035 0.000 0.828 27 A CB 0.756 19.688 19.000 -0.113 0.000 1.091 27 A HN 0.809 nan 8.150 nan 0.000 0.493 28 E N 0.078 120.293 120.200 0.025 0.000 2.227 28 E HA 0.589 4.940 4.350 0.000 0.000 0.268 28 E C -1.296 175.340 176.600 0.061 0.000 0.907 28 E CA -0.430 55.972 56.400 0.003 0.000 0.786 28 E CB 1.950 31.650 29.700 -0.001 0.000 1.191 28 E HN 0.590 nan 8.360 nan 0.000 0.411 29 M N 2.303 121.927 119.600 0.041 0.000 2.165 29 M HA 0.248 4.728 4.480 0.000 0.000 0.283 29 M C -0.906 175.416 176.300 0.036 0.000 0.978 29 M CA -1.009 54.335 55.300 0.073 0.000 0.948 29 M CB 2.027 34.694 32.600 0.111 0.000 1.599 29 M HN 0.137 nan 8.290 nan 0.000 0.450 30 K N 2.358 122.780 120.400 0.037 0.000 2.349 30 K HA 0.249 4.569 4.320 0.000 0.000 0.289 30 K C -0.204 176.400 176.600 0.007 0.000 1.064 30 K CA 0.333 56.632 56.287 0.021 0.000 0.947 30 K CB 0.681 33.200 32.500 0.032 0.000 1.007 30 K HN 0.625 nan 8.250 nan 0.000 0.478 31 T N 2.396 116.950 114.554 -0.000 0.000 2.902 31 T HA 0.165 4.515 4.350 0.000 0.000 0.280 31 T C 0.766 175.462 174.700 -0.006 0.000 0.992 31 T CA -0.387 61.708 62.100 -0.009 0.000 1.015 31 T CB 0.723 69.587 68.868 -0.007 0.000 1.044 31 T HN 0.719 nan 8.240 nan 0.000 0.520 32 E N 0.561 120.758 120.200 -0.005 0.000 2.274 32 E HA -0.086 4.264 4.350 0.000 0.000 0.194 32 E C 1.064 177.662 176.600 -0.004 0.000 0.996 32 E CA 0.711 57.112 56.400 0.002 0.000 0.840 32 E CB 0.123 29.828 29.700 0.009 0.000 0.772 32 E HN 0.628 nan 8.360 nan 0.000 0.491 33 D N -0.031 120.361 120.400 -0.013 0.000 2.392 33 D HA -0.078 4.562 4.640 0.000 0.000 0.228 33 D C 1.296 177.587 176.300 -0.014 0.000 1.003 33 D CA 1.029 55.017 54.000 -0.019 0.000 0.917 33 D CB 0.193 40.976 40.800 -0.029 0.000 0.890 33 D HN 0.348 nan 8.370 nan 0.000 0.532 34 G N 0.970 109.764 108.800 -0.008 0.000 2.141 34 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 34 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 34 G C 0.281 175.174 174.900 -0.011 0.000 0.982 34 G CA 0.142 45.238 45.100 -0.006 0.000 0.662 34 G HN 0.354 nan 8.290 nan 0.000 0.527 35 K N -0.787 119.604 120.400 -0.015 0.000 2.148 35 K HA 0.770 5.090 4.320 0.000 0.000 0.239 35 K C -0.469 176.119 176.600 -0.020 0.000 1.018 35 K CA -0.570 55.705 56.287 -0.021 0.000 0.923 35 K CB 2.559 35.044 32.500 -0.025 0.000 1.117 35 K HN 0.447 nan 8.250 nan 0.000 0.477 36 V N 1.454 121.348 119.914 -0.032 0.000 2.488 36 V HA 0.182 4.303 4.120 0.000 0.000 0.293 36 V C -1.389 174.659 176.094 -0.076 0.000 1.027 36 V CA -0.464 61.813 62.300 -0.040 0.000 0.862 36 V CB 1.354 33.155 31.823 -0.037 0.000 1.008 36 V HN 0.679 nan 8.190 nan 0.000 0.428 37 E N 5.334 125.483 120.200 -0.084 0.000 2.249 37 E HA 0.480 4.830 4.350 0.000 0.000 0.280 37 E C -0.895 175.496 176.600 -0.348 0.000 1.016 37 E CA -0.531 55.750 56.400 -0.198 0.000 0.830 37 E CB 1.651 31.328 29.700 -0.038 0.000 1.081 37 E HN 0.546 nan 8.360 nan 0.000 0.395 38 K N 2.948 122.991 120.400 -0.595 0.000 2.413 38 K HA 0.392 4.712 4.320 0.000 0.000 0.257 38 K C -0.998 175.116 176.600 -0.809 0.000 0.946 38 K CA -0.693 55.290 56.287 -0.507 0.000 0.823 38 K CB 1.204 33.522 32.500 -0.304 0.000 1.109 38 K HN 0.478 nan 8.250 nan 0.000 0.427 39 H N 0.976 119.963 119.070 -0.138 0.000 2.980 39 H HA 0.186 4.742 4.556 0.000 0.000 0.367 39 H C -0.803 174.462 175.328 -0.105 0.000 1.206 39 H CA -0.750 55.200 56.048 -0.163 0.000 1.126 39 H CB 0.819 30.540 29.762 -0.068 0.000 1.838 39 H HN 0.458 nan 8.280 nan 0.000 0.552 40 Y N 0.869 121.288 120.300 0.198 0.000 2.610 40 Y HA -0.011 4.539 4.550 0.000 0.000 0.332 40 Y C 0.736 176.753 175.900 0.195 0.000 1.201 40 Y CA -0.253 57.958 58.100 0.185 0.000 1.465 40 Y CB 0.440 39.086 38.460 0.309 0.000 1.283 40 Y HN 0.252 nan 8.280 nan 0.000 0.563 41 L N 4.683 126.015 121.223 0.181 0.000 2.326 41 L HA 0.467 4.807 4.340 0.000 0.000 0.278 41 L C -1.426 175.364 176.870 -0.134 0.000 1.092 41 L CA -0.274 54.541 54.840 -0.042 0.000 0.810 41 L CB -0.135 41.789 42.059 -0.225 0.000 1.153 41 L HN 0.422 nan 8.230 nan 0.000 0.439 42 F N 3.624 123.430 119.950 -0.240 0.000 2.620 42 F HA 0.603 5.130 4.527 0.000 0.000 0.320 42 F C -0.823 174.743 175.800 -0.391 0.000 1.069 42 F CA -0.348 57.549 58.000 -0.172 0.000 0.953 42 F CB 1.759 40.728 39.000 -0.050 0.000 1.322 42 F HN 0.320 nan 8.300 nan 0.000 0.479 43 Y N -0.419 119.996 120.300 0.193 0.000 2.602 43 Y HA 0.302 4.852 4.550 0.000 0.000 0.342 43 Y C -0.414 175.546 175.900 0.099 0.000 1.029 43 Y CA -1.241 56.933 58.100 0.123 0.000 1.080 43 Y CB 1.045 39.557 38.460 0.087 0.000 1.284 43 Y HN 0.421 nan 8.280 nan 0.000 0.485 44 D N 0.334 120.880 120.400 0.243 0.000 2.488 44 D HA 0.263 4.903 4.640 0.000 0.000 0.238 44 D C 1.112 177.483 176.300 0.118 0.000 1.138 44 D CA 2.282 56.364 54.000 0.137 0.000 0.873 44 D CB 0.754 41.626 40.800 0.120 0.000 1.183 44 D HN 0.800 nan 8.370 nan 0.000 0.458 45 G N 3.327 112.168 108.800 0.068 0.000 2.320 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 45 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 45 G C 0.382 175.318 174.900 0.060 0.000 1.033 45 G CA 0.362 45.492 45.100 0.051 0.000 0.620 45 G HN 0.610 nan 8.290 nan 0.000 0.517 46 E N 1.186 121.454 120.200 0.113 0.000 2.418 46 E HA 0.421 4.771 4.350 0.000 0.000 0.261 46 E C 0.251 176.923 176.600 0.121 0.000 1.070 46 E CA 0.318 56.804 56.400 0.143 0.000 0.931 46 E CB 0.603 30.453 29.700 0.249 0.000 0.954 46 E HN 0.238 nan 8.360 nan 0.000 0.439 47 S N 0.803 116.574 115.700 0.119 0.000 2.601 47 S HA 0.243 4.714 4.470 0.000 0.000 0.271 47 S C -0.491 174.233 174.600 0.206 0.000 1.305 47 S CA -0.723 57.539 58.200 0.103 0.000 1.022 47 S CB 0.968 64.208 63.200 0.068 0.000 0.940 47 S HN 0.247 nan 8.310 nan 0.000 0.525 48 V N 3.295 123.311 119.914 0.170 0.000 2.380 48 V HA 0.590 4.710 4.120 0.000 0.000 0.286 48 V C -0.259 176.027 176.094 0.321 0.000 1.015 48 V CA -0.567 61.889 62.300 0.260 0.000 0.834 48 V CB 0.870 32.708 31.823 0.026 0.000 1.009 48 V HN 0.934 nan 8.190 nan 0.000 0.428 49 S N 2.859 118.642 115.700 0.139 0.000 2.595 49 S HA 1.038 5.508 4.470 0.000 0.000 0.281 49 S C -0.224 174.042 174.600 -0.556 0.000 1.117 49 S CA -0.059 57.985 58.200 -0.261 0.000 0.873 49 S CB 2.672 65.748 63.200 -0.207 0.000 1.108 49 S HN 1.410 nan 8.310 nan 0.000 0.477 50 G N 1.004 109.015 108.800 -1.315 0.000 2.392 50 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 50 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 50 G C -2.230 172.138 174.900 -0.886 0.000 1.226 50 G CA -0.902 43.682 45.100 -0.859 0.000 0.913 50 G HN 0.773 nan 8.290 nan 0.000 0.483 51 K N -0.814 119.433 120.400 -0.254 0.000 2.435 51 K HA 0.682 5.002 4.320 0.000 0.000 0.251 51 K C -1.398 175.363 176.600 0.269 0.000 0.954 51 K CA -0.804 55.503 56.287 0.033 0.000 0.820 51 K CB 3.157 35.653 32.500 -0.007 0.000 1.292 51 K HN 0.270 nan 8.250 nan 0.000 0.436 52 V N 2.927 123.030 119.914 0.314 0.000 2.357 52 V HA 0.251 4.371 4.120 0.000 0.000 0.284 52 V C -0.896 175.329 176.094 0.218 0.000 1.018 52 V CA -0.955 61.495 62.300 0.250 0.000 0.841 52 V CB 1.195 33.158 31.823 0.233 0.000 0.991 52 V HN 0.658 nan 8.190 nan 0.000 0.437 53 N N 5.818 124.594 118.700 0.126 0.000 2.444 53 N HA 0.497 5.237 4.740 0.000 0.000 0.262 53 N C -0.855 174.691 175.510 0.061 0.000 0.974 53 N CA -0.297 52.800 53.050 0.079 0.000 0.933 53 N CB 2.245 40.760 38.487 0.047 0.000 1.137 53 N HN 0.523 nan 8.380 nan 0.000 0.498 54 L N 1.762 123.017 121.223 0.053 0.000 2.283 54 L HA 0.551 4.892 4.340 0.000 0.000 0.281 54 L C 0.119 176.939 176.870 -0.083 0.000 1.033 54 L CA -0.796 54.032 54.840 -0.020 0.000 0.848 54 L CB 0.905 42.973 42.059 0.015 0.000 1.226 54 L HN 0.389 nan 8.230 nan 0.000 0.429 55 A N 3.768 126.541 122.820 -0.079 0.000 2.271 55 A HA 0.653 4.973 4.320 0.000 0.000 0.317 55 A C -0.711 176.838 177.584 -0.057 0.000 1.245 55 A CA -0.381 51.637 52.037 -0.033 0.000 0.857 55 A CB 0.327 19.340 19.000 0.021 0.000 1.175 55 A HN 0.499 nan 8.150 nan 0.000 0.512 56 F N 1.708 121.681 119.950 0.037 0.000 2.443 56 F HA 0.196 4.723 4.527 0.000 0.000 0.353 56 F C 1.530 177.353 175.800 0.038 0.000 1.101 56 F CA 0.410 58.433 58.000 0.038 0.000 1.226 56 F CB 1.376 40.393 39.000 0.029 0.000 1.140 56 F HN 0.699 nan 8.300 nan 0.000 0.557 57 K N 1.395 121.945 120.400 0.249 0.000 2.211 57 K HA 0.057 4.378 4.320 0.000 0.000 0.201 57 K C 0.010 176.693 176.600 0.139 0.000 1.052 57 K CA 0.666 57.047 56.287 0.157 0.000 0.973 57 K CB 0.236 32.810 32.500 0.124 0.000 0.766 57 K HN 0.644 nan 8.250 nan 0.000 0.466 58 Q N 0.293 120.189 119.800 0.159 0.000 2.359 58 Q HA 0.358 4.698 4.340 0.000 0.000 0.275 58 Q C -2.604 173.416 176.000 0.034 0.000 1.082 58 Q CA -2.284 53.572 55.803 0.088 0.000 0.849 58 Q CB 1.596 30.383 28.738 0.081 0.000 1.377 58 Q HN -0.093 nan 8.270 nan 0.000 0.452 59 P HA 0.222 nan 4.420 nan 0.000 0.280 59 P C -0.180 177.057 177.300 -0.104 0.000 1.272 59 P CA -0.192 62.866 63.100 -0.070 0.000 0.819 59 P CB 0.528 32.205 31.700 -0.038 0.000 1.122 60 G N -0.333 108.378 108.800 -0.148 0.000 2.305 60 G HA2 -0.202 3.758 3.960 0.000 0.000 0.287 60 G HA3 -0.202 3.758 3.960 0.000 0.000 0.287 60 G C -0.041 174.772 174.900 -0.146 0.000 1.036 60 G CA 0.179 45.199 45.100 -0.132 0.000 0.887 60 G HN 0.451 nan 8.290 nan 0.000 0.505 61 K N -0.404 119.837 120.400 -0.264 0.000 2.340 61 K HA 0.764 5.084 4.320 0.000 0.000 0.244 61 K C 0.554 176.976 176.600 -0.296 0.000 0.973 61 K CA -0.759 55.412 56.287 -0.193 0.000 0.828 61 K CB 2.080 34.545 32.500 -0.058 0.000 1.226 61 K HN 0.723 nan 8.250 nan 0.000 0.437 62 R N -0.064 120.399 120.500 -0.062 0.000 2.774 62 R HA 0.698 5.038 4.340 0.000 0.000 0.272 62 R C -1.484 174.886 176.300 0.116 0.000 1.000 62 R CA -1.045 55.067 56.100 0.021 0.000 0.906 62 R CB 1.033 31.322 30.300 -0.019 0.000 1.227 62 R HN 0.338 nan 8.270 nan 0.000 0.468 63 L N 1.257 122.581 121.223 0.168 0.000 2.446 63 L HA 0.366 4.706 4.340 0.000 0.000 0.268 63 L C -0.840 176.085 176.870 0.092 0.000 0.975 63 L CA -0.269 54.609 54.840 0.065 0.000 0.848 63 L CB 1.956 44.035 42.059 0.033 0.000 1.225 63 L HN 0.847 nan 8.230 nan 0.000 0.410 64 E N 4.691 124.898 120.200 0.013 0.000 2.313 64 E HA 0.348 4.698 4.350 0.000 0.000 0.276 64 E C -1.165 175.439 176.600 0.006 0.000 1.031 64 E CA -0.239 56.136 56.400 -0.040 0.000 0.857 64 E CB 0.549 30.222 29.700 -0.045 0.000 1.040 64 E HN 0.694 nan 8.360 nan 0.000 0.408 65 H N 1.762 120.829 119.070 -0.005 0.000 3.008 65 H HA 0.238 4.794 4.556 0.000 0.000 0.354 65 H C -1.009 174.318 175.328 -0.002 0.000 1.252 65 H CA -1.014 55.029 56.048 -0.008 0.000 1.117 65 H CB 0.946 30.700 29.762 -0.014 0.000 1.857 65 H HN 0.373 nan 8.280 nan 0.000 0.547 66 Q N 0.758 120.653 119.800 0.158 0.000 2.268 66 Q HA 0.443 4.784 4.340 0.000 0.000 0.289 66 Q C 0.110 176.211 176.000 0.169 0.000 0.893 66 Q CA 0.433 56.294 55.803 0.098 0.000 1.057 66 Q CB 0.975 29.744 28.738 0.051 0.000 1.173 66 Q HN 1.002 nan 8.270 nan 0.000 0.449 67 G N -0.002 109.042 108.800 0.408 0.000 2.525 67 G HA2 -0.008 3.952 3.960 0.000 0.000 0.685 67 G HA3 -0.008 3.952 3.960 0.000 0.000 0.685 67 G C -1.306 173.575 174.900 -0.033 0.000 1.285 67 G CA -1.140 44.079 45.100 0.198 0.000 0.849 67 G HN 0.136 nan 8.290 nan 0.000 0.653 68 I N 0.920 121.396 120.570 -0.157 0.000 2.582 68 I HA 0.740 4.911 4.170 0.000 0.000 0.292 68 I C 0.325 176.316 176.117 -0.210 0.000 1.066 68 I CA -1.028 60.113 61.300 -0.265 0.000 1.053 68 I CB 2.513 40.234 38.000 -0.464 0.000 1.241 68 I HN 0.938 nan 8.210 nan 0.000 0.421 69 R N 5.520 125.917 120.500 -0.172 0.000 2.795 69 R HA 0.817 5.157 4.340 0.000 0.000 0.268 69 R C -1.627 174.599 176.300 -0.123 0.000 1.041 69 R CA -0.966 55.058 56.100 -0.126 0.000 0.927 69 R CB 2.534 32.796 30.300 -0.063 0.000 1.235 69 R HN 0.595 nan 8.270 nan 0.000 0.463 70 I N 0.280 120.802 120.570 -0.081 0.000 2.619 70 I HA 0.410 4.580 4.170 0.000 0.000 0.292 70 I C -1.380 174.767 176.117 0.049 0.000 1.100 70 I CA -0.620 60.630 61.300 -0.084 0.000 1.043 70 I CB 2.460 40.325 38.000 -0.225 0.000 1.239 70 I HN 0.775 nan 8.210 nan 0.000 0.420 71 E N 5.945 126.114 120.200 -0.052 0.000 2.288 71 E HA 0.346 4.696 4.350 0.000 0.000 0.268 71 E C -1.757 174.615 176.600 -0.379 0.000 0.885 71 E CA -0.689 55.623 56.400 -0.146 0.000 0.767 71 E CB 3.000 32.595 29.700 -0.175 0.000 1.220 71 E HN 0.437 nan 8.360 nan 0.000 0.427 72 F N 2.394 121.856 119.950 -0.813 0.000 2.415 72 F HA 0.473 5.000 4.527 0.000 0.000 0.348 72 F C -1.207 174.201 175.800 -0.653 0.000 1.119 72 F CA -0.562 56.945 58.000 -0.822 0.000 1.069 72 F CB 0.856 39.190 39.000 -1.110 0.000 1.124 72 F HN 0.147 nan 8.300 nan 0.000 0.472 73 V N 4.928 124.011 119.914 -1.385 0.000 2.588 73 V HA 0.706 4.827 4.120 0.000 0.000 0.304 73 V C -0.015 175.278 176.094 -1.335 0.000 1.042 73 V CA -0.774 60.777 62.300 -1.247 0.000 0.877 73 V CB 1.584 32.524 31.823 -1.472 0.000 0.996 73 V HN 0.995 nan 8.190 nan 0.000 0.425 74 G N 2.906 111.021 108.800 -1.141 0.000 2.502 74 G HA2 0.663 4.623 3.960 0.000 0.000 0.311 74 G HA3 0.663 4.623 3.960 0.000 0.000 0.311 74 G C -1.061 172.824 174.900 -1.692 0.000 1.270 74 G CA -0.316 43.851 45.100 -1.554 0.000 0.948 74 G HN 0.583 nan 8.290 nan 0.000 0.487 75 Q N 1.396 120.668 119.800 -0.879 0.000 2.372 75 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 75 Q C -0.971 175.074 176.000 0.075 0.000 1.078 75 Q CA -0.745 54.864 55.803 -0.322 0.000 0.806 75 Q CB 2.756 31.420 28.738 -0.124 0.000 1.332 75 Q HN 0.532 nan 8.270 nan 0.000 0.435 76 I N 2.340 123.011 120.570 0.167 0.000 2.355 76 I HA 0.284 4.454 4.170 0.000 0.000 0.288 76 I C -0.519 175.607 176.117 0.015 0.000 0.999 76 I CA -0.263 61.098 61.300 0.101 0.000 1.163 76 I CB 1.518 39.629 38.000 0.185 0.000 1.316 76 I HN 0.512 nan 8.210 nan 0.000 0.454 77 E N 7.784 127.931 120.200 -0.089 0.000 2.155 77 E HA 0.444 4.794 4.350 0.000 0.000 0.264 77 E C -1.303 175.136 176.600 -0.269 0.000 0.886 77 E CA -0.652 55.703 56.400 -0.074 0.000 0.752 77 E CB 1.346 31.071 29.700 0.041 0.000 1.133 77 E HN 0.547 nan 8.360 nan 0.000 0.414 78 L N 5.490 126.624 121.223 -0.149 0.000 2.292 78 L HA 0.300 4.640 4.340 0.000 0.000 0.284 78 L C 0.298 177.174 176.870 0.011 0.000 1.065 78 L CA -0.439 54.284 54.840 -0.194 0.000 0.806 78 L CB 0.762 42.779 42.059 -0.070 0.000 1.175 78 L HN 0.736 nan 8.230 nan 0.000 0.431 79 F N 1.851 121.788 119.950 -0.021 0.000 2.873 79 F HA 0.049 4.576 4.527 0.000 0.000 0.289 79 F C 0.870 176.664 175.800 -0.011 0.000 1.206 79 F CA -1.096 56.892 58.000 -0.020 0.000 1.401 79 F CB -0.321 38.663 39.000 -0.026 0.000 0.996 79 F HN 0.645 nan 8.300 nan 0.000 0.511 80 N N -1.176 117.612 118.700 0.148 0.000 2.495 80 N HA 0.038 4.778 4.740 0.000 0.000 0.294 80 N C 0.688 176.240 175.510 0.070 0.000 1.276 80 N CA -0.522 52.580 53.050 0.088 0.000 0.973 80 N CB 0.262 38.781 38.487 0.052 0.000 1.143 80 N HN -0.151 nan 8.380 nan 0.000 0.589 81 D N -0.808 119.619 120.400 0.045 0.000 2.219 81 D HA -0.050 4.590 4.640 0.000 0.000 0.205 81 D C 0.603 176.922 176.300 0.032 0.000 0.970 81 D CA 0.992 55.011 54.000 0.033 0.000 0.851 81 D CB 0.083 40.897 40.800 0.022 0.000 0.943 81 D HN 0.503 nan 8.370 nan 0.000 0.488 82 K N 0.160 120.580 120.400 0.034 0.000 2.444 82 K HA 0.071 4.391 4.320 0.000 0.000 0.193 82 K C 0.337 176.961 176.600 0.040 0.000 1.024 82 K CA 0.021 56.327 56.287 0.032 0.000 1.077 82 K CB 0.405 32.922 32.500 0.028 0.000 0.833 82 K HN -0.188 nan 8.250 nan 0.000 0.517 83 S N 1.737 117.470 115.700 0.055 0.000 3.477 83 S HA -0.194 4.276 4.470 0.000 0.000 0.371 83 S C -0.213 174.424 174.600 0.062 0.000 0.965 83 S CA 0.242 58.485 58.200 0.072 0.000 1.239 83 S CB -1.703 61.531 63.200 0.057 0.000 0.918 83 S HN 0.531 nan 8.310 nan 0.000 0.498 84 N N 1.243 119.975 118.700 0.053 0.000 2.434 84 N HA 0.136 4.876 4.740 0.000 0.000 0.268 84 N C -0.339 175.204 175.510 0.054 0.000 1.256 84 N CA 0.486 53.564 53.050 0.047 0.000 0.914 84 N CB 0.408 38.915 38.487 0.034 0.000 1.088 84 N HN 0.229 nan 8.380 nan 0.000 0.478 85 T N 2.326 116.921 114.554 0.068 0.000 2.848 85 T HA 0.141 4.492 4.350 0.000 0.000 0.285 85 T C -1.109 173.665 174.700 0.124 0.000 0.995 85 T CA -0.435 61.712 62.100 0.077 0.000 0.970 85 T CB 1.029 69.930 68.868 0.054 0.000 0.976 85 T HN 0.462 nan 8.240 nan 0.000 0.441 86 H N 1.885 120.976 119.070 0.035 0.000 2.762 86 H HA 0.384 4.940 4.556 0.000 0.000 0.310 86 H C -0.469 174.901 175.328 0.070 0.000 1.004 86 H CA -0.489 55.599 56.048 0.066 0.000 1.267 86 H CB 0.604 30.427 29.762 0.101 0.000 1.437 86 H HN 0.499 nan 8.280 nan 0.000 0.498 87 E N 5.416 125.401 120.200 -0.358 0.000 2.052 87 E HA 0.056 4.406 4.350 0.000 0.000 0.283 87 E C 0.044 176.304 176.600 -0.567 0.000 1.071 87 E CA -0.401 55.724 56.400 -0.458 0.000 0.851 87 E CB 0.378 29.880 29.700 -0.330 0.000 1.066 87 E HN 0.731 nan 8.360 nan 0.000 0.396 88 F N 1.670 121.368 119.950 -0.419 0.000 2.776 88 F HA 0.298 4.825 4.527 0.000 0.000 0.300 88 F C 0.157 175.905 175.800 -0.086 0.000 1.116 88 F CA -0.331 57.538 58.000 -0.220 0.000 1.375 88 F CB 0.440 39.504 39.000 0.106 0.000 1.109 88 F HN -0.003 nan 8.300 nan 0.000 0.585 89 V N 1.538 121.172 119.914 -0.466 0.000 2.817 89 V HA 0.347 4.467 4.120 0.000 0.000 0.303 89 V C -1.440 174.465 176.094 -0.316 0.000 1.151 89 V CA -0.896 61.262 62.300 -0.237 0.000 0.929 89 V CB 1.858 33.640 31.823 -0.069 0.000 1.030 89 V HN 0.317 nan 8.190 nan 0.000 0.427 90 N N 4.649 123.242 118.700 -0.179 0.000 2.599 90 N HA 0.457 5.197 4.740 0.000 0.000 0.283 90 N C -1.881 173.561 175.510 -0.114 0.000 1.160 90 N CA -0.275 52.652 53.050 -0.205 0.000 0.869 90 N CB 1.593 39.961 38.487 -0.199 0.000 1.448 90 N HN 0.649 nan 8.380 nan 0.000 0.535 91 L N 2.275 123.415 121.223 -0.139 0.000 2.329 91 L HA 0.695 5.035 4.340 0.000 0.000 0.279 91 L C -0.254 176.622 176.870 0.010 0.000 1.014 91 L CA -1.068 53.741 54.840 -0.052 0.000 0.814 91 L CB 2.047 44.043 42.059 -0.106 0.000 1.257 91 L HN 0.092 nan 8.230 nan 0.000 0.424 92 V N 2.121 122.134 119.914 0.166 0.000 2.769 92 V HA 0.574 4.694 4.120 0.000 0.000 0.312 92 V C -0.569 175.667 176.094 0.235 0.000 1.061 92 V CA -0.776 61.633 62.300 0.182 0.000 0.931 92 V CB 2.197 34.056 31.823 0.060 0.000 1.010 92 V HN 0.682 nan 8.190 nan 0.000 0.433 93 K N 2.828 123.335 120.400 0.178 0.000 2.613 93 K HA 0.432 4.752 4.320 0.000 0.000 0.248 93 K C -0.613 175.986 176.600 -0.002 0.000 0.959 93 K CA -0.305 56.008 56.287 0.043 0.000 0.855 93 K CB 1.408 33.845 32.500 -0.105 0.000 1.143 93 K HN 0.577 nan 8.250 nan 0.000 0.437 94 E N 4.853 125.048 120.200 -0.009 0.000 2.360 94 E HA 0.098 4.448 4.350 0.000 0.000 0.269 94 E C 0.280 176.848 176.600 -0.054 0.000 1.022 94 E CA 0.016 56.398 56.400 -0.031 0.000 0.887 94 E CB 0.935 30.629 29.700 -0.010 0.000 0.990 94 E HN 0.687 nan 8.360 nan 0.000 0.426 95 L N 0.504 121.653 121.223 -0.123 0.000 2.537 95 L HA 0.333 4.673 4.340 0.000 0.000 0.224 95 L C 0.636 177.417 176.870 -0.148 0.000 1.065 95 L CA 0.139 54.864 54.840 -0.191 0.000 0.860 95 L CB 0.429 42.193 42.059 -0.490 0.000 1.086 95 L HN 0.412 nan 8.230 nan 0.000 0.482 96 A N 0.270 123.016 122.820 -0.123 0.000 2.540 96 A HA 0.604 4.924 4.320 0.000 0.000 0.297 96 A C -0.947 176.676 177.584 0.066 0.000 1.056 96 A CA -0.539 51.506 52.037 0.012 0.000 0.700 96 A CB 1.073 20.075 19.000 0.004 0.000 1.280 96 A HN -0.009 nan 8.150 nan 0.000 0.398 97 L N 1.597 122.886 121.223 0.109 0.000 2.475 97 L HA 0.341 4.681 4.340 0.000 0.000 0.253 97 L C -1.936 175.025 176.870 0.151 0.000 1.198 97 L CA -1.876 53.022 54.840 0.098 0.000 0.814 97 L CB 0.368 42.466 42.059 0.066 0.000 1.134 97 L HN 0.428 nan 8.230 nan 0.000 0.478 98 P HA 0.110 nan 4.420 nan 0.000 0.266 98 P C -0.050 177.174 177.300 -0.127 0.000 1.186 98 P CA 0.467 63.569 63.100 0.003 0.000 0.767 98 P CB 0.592 32.286 31.700 -0.010 0.000 0.820 99 G N 1.497 110.022 108.800 -0.457 0.000 2.513 99 G HA2 0.382 4.342 3.960 0.000 0.000 0.182 99 G HA3 0.382 4.342 3.960 0.000 0.000 0.182 99 G C -1.797 172.756 174.900 -0.579 0.000 1.190 99 G CA -0.527 44.353 45.100 -0.366 0.000 0.987 99 G HN 0.604 nan 8.290 nan 0.000 0.479 100 E N -0.710 119.348 120.200 -0.237 0.000 2.343 100 E HA 0.642 4.992 4.350 0.000 0.000 0.278 100 E C -1.395 175.312 176.600 0.179 0.000 0.910 100 E CA -0.983 55.385 56.400 -0.055 0.000 0.757 100 E CB 2.195 31.877 29.700 -0.030 0.000 1.218 100 E HN 0.458 nan 8.360 nan 0.000 0.435 101 L N 2.652 124.063 121.223 0.312 0.000 2.265 101 L HA 0.317 4.657 4.340 0.000 0.000 0.288 101 L C 0.259 177.382 176.870 0.421 0.000 1.058 101 L CA -0.166 54.913 54.840 0.398 0.000 0.809 101 L CB 1.166 43.448 42.059 0.372 0.000 1.179 101 L HN 0.838 nan 8.230 nan 0.000 0.429 102 T N 1.072 115.778 114.554 0.253 0.000 2.955 102 T HA 0.182 4.532 4.350 0.000 0.000 0.251 102 T C 0.225 174.767 174.700 -0.262 0.000 1.002 102 T CA 0.186 62.236 62.100 -0.083 0.000 0.970 102 T CB 0.446 69.283 68.868 -0.052 0.000 1.091 102 T HN 0.538 nan 8.240 nan 0.000 0.495 103 Q N 0.491 120.398 119.800 0.177 0.000 2.418 103 Q HA 0.484 4.824 4.340 0.000 0.000 0.282 103 Q C -1.103 175.184 176.000 0.478 0.000 1.044 103 Q CA -0.644 55.297 55.803 0.229 0.000 0.813 103 Q CB 1.986 30.768 28.738 0.074 0.000 1.428 103 Q HN 0.015 nan 8.270 nan 0.000 0.402 104 S N 1.254 117.217 115.700 0.438 0.000 2.573 104 S HA 0.063 4.533 4.470 0.000 0.000 0.297 104 S C -0.218 174.427 174.600 0.075 0.000 1.280 104 S CA 0.516 58.842 58.200 0.209 0.000 1.061 104 S CB 0.197 63.479 63.200 0.137 0.000 0.812 104 S HN 0.446 nan 8.310 nan 0.000 0.500 105 R N 0.920 121.412 120.500 -0.014 0.000 2.668 105 R HA 0.473 4.813 4.340 0.000 0.000 0.272 105 R C -1.425 174.716 176.300 -0.264 0.000 1.019 105 R CA -0.493 55.504 56.100 -0.171 0.000 0.894 105 R CB 1.436 31.587 30.300 -0.249 0.000 1.228 105 R HN 0.729 nan 8.270 nan 0.000 0.460 106 S N 1.702 117.179 115.700 -0.371 0.000 2.526 106 S HA 0.634 5.104 4.470 0.000 0.000 0.293 106 S C -1.380 172.984 174.600 -0.394 0.000 1.092 106 S CA -0.721 57.334 58.200 -0.242 0.000 0.980 106 S CB 1.239 64.388 63.200 -0.086 0.000 1.048 106 S HN 0.450 nan 8.310 nan 0.000 0.483 107 Y N 0.169 120.489 120.300 0.034 0.000 2.391 107 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 107 Y C -0.139 175.802 175.900 0.070 0.000 0.965 107 Y CA -1.122 57.004 58.100 0.043 0.000 1.067 107 Y CB 1.175 39.664 38.460 0.047 0.000 1.199 107 Y HN 0.582 nan 8.280 nan 0.000 0.450 108 D N 3.172 123.663 120.400 0.153 0.000 2.283 108 D HA 0.433 5.074 4.640 0.000 0.000 0.248 108 D C -0.702 175.648 176.300 0.084 0.000 1.072 108 D CA 0.200 54.214 54.000 0.023 0.000 0.929 108 D CB 1.373 42.141 40.800 -0.053 0.000 1.182 108 D HN 0.443 nan 8.370 nan 0.000 0.433 109 F N -1.339 118.562 119.950 -0.081 0.000 2.654 109 F HA 0.543 5.071 4.527 0.000 0.000 0.308 109 F C -1.361 174.294 175.800 -0.241 0.000 1.108 109 F CA -1.174 56.702 58.000 -0.208 0.000 0.957 109 F CB 1.435 40.294 39.000 -0.235 0.000 1.309 109 F HN 0.257 nan 8.300 nan 0.000 0.446 110 E N 1.877 121.952 120.200 -0.207 0.000 2.307 110 E HA 0.492 4.842 4.350 0.000 0.000 0.280 110 E C -2.354 174.092 176.600 -0.256 0.000 0.900 110 E CA -0.701 55.589 56.400 -0.184 0.000 0.790 110 E CB 1.764 31.376 29.700 -0.147 0.000 1.261 110 E HN 0.546 nan 8.360 nan 0.000 0.405 111 F N 3.019 123.033 119.950 0.106 0.000 2.388 111 F HA 0.443 4.970 4.527 0.000 0.000 0.358 111 F C 0.304 176.081 175.800 -0.038 0.000 1.122 111 F CA -0.786 57.222 58.000 0.013 0.000 1.056 111 F CB 1.503 40.471 39.000 -0.055 0.000 1.155 111 F HN 0.286 nan 8.300 nan 0.000 0.461 112 M N 2.821 122.486 119.600 0.108 0.000 2.318 112 M HA 0.276 4.756 4.480 0.000 0.000 0.347 112 M C -0.111 176.207 176.300 0.030 0.000 1.175 112 M CA -0.467 54.864 55.300 0.051 0.000 1.075 112 M CB 1.342 33.958 32.600 0.026 0.000 1.614 112 M HN 0.615 nan 8.290 nan 0.000 0.456 113 Q N 0.006 119.817 119.800 0.018 0.000 2.431 113 Q HA -0.144 4.196 4.340 0.000 0.000 0.344 113 Q C -1.065 174.925 176.000 -0.017 0.000 1.384 113 Q CA -0.170 55.638 55.803 0.008 0.000 0.984 113 Q CB -1.741 27.005 28.738 0.013 0.000 1.204 113 Q HN 0.498 nan 8.270 nan 0.000 0.392 114 V N 1.298 121.169 119.914 -0.072 0.000 2.508 114 V HA 0.029 4.149 4.120 0.000 0.000 0.281 114 V C 0.983 177.022 176.094 -0.092 0.000 1.041 114 V CA 0.131 62.329 62.300 -0.170 0.000 1.016 114 V CB 1.175 32.690 31.823 -0.513 0.000 0.984 114 V HN 0.283 nan 8.190 nan 0.000 0.478 115 E N 4.699 124.884 120.200 -0.025 0.000 2.257 115 E HA 0.252 4.602 4.350 0.000 0.000 0.278 115 E C -0.442 176.241 176.600 0.138 0.000 1.049 115 E CA -0.168 56.259 56.400 0.044 0.000 0.876 115 E CB 0.751 30.485 29.700 0.056 0.000 1.035 115 E HN 0.538 nan 8.360 nan 0.000 0.419 116 K N 4.493 124.976 120.400 0.138 0.000 2.827 116 K HA 0.174 4.494 4.320 0.000 0.000 0.186 116 K C -2.025 174.673 176.600 0.165 0.000 1.093 116 K CA -1.286 55.160 56.287 0.265 0.000 0.993 116 K CB 1.563 34.053 32.500 -0.016 0.000 1.199 116 K HN 0.282 nan 8.250 nan 0.000 0.598 117 P HA -0.150 nan 4.420 nan 0.000 0.223 117 P C -0.458 176.643 177.300 -0.333 0.000 1.151 117 P CA 0.996 63.905 63.100 -0.318 0.000 0.787 117 P CB 0.175 31.479 31.700 -0.660 0.000 0.788 118 Y N -0.757 119.647 120.300 0.173 0.000 2.524 118 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 118 Y C 0.820 176.926 175.900 0.344 0.000 1.012 118 Y CA -1.508 56.673 58.100 0.136 0.000 1.068 118 Y CB 1.570 39.955 38.460 -0.124 0.000 1.249 118 Y HN -0.250 nan 8.280 nan 0.000 0.468 119 E N 1.048 121.527 120.200 0.465 0.000 2.343 119 E HA 0.250 4.600 4.350 0.000 0.000 0.269 119 E C -0.671 176.233 176.600 0.506 0.000 1.047 119 E CA -0.370 56.297 56.400 0.445 0.000 0.874 119 E CB 0.797 30.701 29.700 0.341 0.000 1.033 119 E HN 0.627 nan 8.360 nan 0.000 0.409 120 S N 2.364 118.379 115.700 0.525 0.000 2.568 120 S HA 0.093 4.563 4.470 0.000 0.000 0.282 120 S C -0.981 173.888 174.600 0.449 0.000 1.338 120 S CA 0.104 58.592 58.200 0.479 0.000 1.045 120 S CB 0.212 63.667 63.200 0.426 0.000 0.873 120 S HN 0.461 nan 8.310 nan 0.000 0.516 121 Y N 1.576 121.995 120.300 0.199 0.000 2.482 121 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 121 Y C -1.571 174.364 175.900 0.059 0.000 1.091 121 Y CA -0.865 57.324 58.100 0.148 0.000 1.027 121 Y CB 0.916 39.489 38.460 0.189 0.000 1.306 121 Y HN 0.570 nan 8.280 nan 0.000 0.446 122 I N 6.388 126.563 120.570 -0.659 0.000 2.420 122 I HA 0.592 4.762 4.170 0.000 0.000 0.282 122 I C 0.307 175.930 176.117 -0.825 0.000 1.019 122 I CA -0.438 60.556 61.300 -0.509 0.000 1.130 122 I CB 1.256 39.145 38.000 -0.185 0.000 1.262 122 I HN 0.812 nan 8.210 nan 0.000 0.454 123 G N 3.018 111.421 108.800 -0.661 0.000 3.075 123 G HA2 0.608 4.568 3.960 0.000 0.000 0.253 123 G HA3 0.608 4.568 3.960 0.000 0.000 0.253 123 G C 0.683 175.565 174.900 -0.029 0.000 1.353 123 G CA 0.111 45.021 45.100 -0.317 0.000 1.051 123 G HN 0.562 nan 8.290 nan 0.000 0.553 124 A N -0.481 122.375 122.820 0.061 0.000 1.872 124 A HA 0.067 4.387 4.320 0.000 0.000 0.214 124 A C 1.583 179.272 177.584 0.174 0.000 1.187 124 A CA 1.358 53.458 52.037 0.106 0.000 0.614 124 A CB -0.178 18.875 19.000 0.087 0.000 0.826 124 A HN 0.470 nan 8.150 nan 0.000 0.442 125 N N -1.255 117.490 118.700 0.076 0.000 2.235 125 N HA 0.285 5.025 4.740 0.000 0.000 0.231 125 N C -0.704 174.558 175.510 -0.413 0.000 1.177 125 N CA 0.432 53.501 53.050 0.031 0.000 0.874 125 N CB 1.668 40.180 38.487 0.041 0.000 1.097 125 N HN 0.275 nan 8.380 nan 0.000 0.518 126 V N 0.937 120.464 119.914 -0.645 0.000 3.098 126 V HA 0.523 4.643 4.120 0.000 0.000 0.294 126 V C -1.878 173.784 176.094 -0.720 0.000 1.351 126 V CA -0.917 60.848 62.300 -0.892 0.000 0.999 126 V CB 2.730 34.241 31.823 -0.520 0.000 1.104 126 V HN 0.349 nan 8.190 nan 0.000 0.438 127 R N 4.916 125.011 120.500 -0.675 0.000 2.651 127 R HA 0.785 5.125 4.340 0.000 0.000 0.278 127 R C -2.042 174.128 176.300 -0.217 0.000 1.010 127 R CA -0.868 55.048 56.100 -0.305 0.000 0.896 127 R CB 2.170 32.426 30.300 -0.073 0.000 1.211 127 R HN 0.733 nan 8.270 nan 0.000 0.456 128 L N 4.128 125.302 121.223 -0.082 0.000 2.319 128 L HA 0.605 4.945 4.340 0.000 0.000 0.281 128 L C -0.881 176.058 176.870 0.114 0.000 1.005 128 L CA -0.660 54.196 54.840 0.027 0.000 0.828 128 L CB 0.803 42.918 42.059 0.093 0.000 1.227 128 L HN 0.886 nan 8.230 nan 0.000 0.415 129 R N 2.755 123.297 120.500 0.069 0.000 2.808 129 R HA 0.550 4.891 4.340 0.000 0.000 0.272 129 R C -1.944 174.342 176.300 -0.024 0.000 0.995 129 R CA -0.890 55.278 56.100 0.113 0.000 0.917 129 R CB 1.459 31.835 30.300 0.127 0.000 1.217 129 R HN 0.361 nan 8.270 nan 0.000 0.471 130 Y N 1.121 121.471 120.300 0.083 0.000 2.429 130 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 130 Y C -0.455 175.373 175.900 -0.120 0.000 1.004 130 Y CA -0.528 57.455 58.100 -0.195 0.000 1.075 130 Y CB 2.016 40.394 38.460 -0.138 0.000 1.214 130 Y HN 0.671 nan 8.280 nan 0.000 0.455 131 F N -0.488 119.224 119.950 -0.397 0.000 2.741 131 F HA 0.687 5.214 4.527 0.000 0.000 0.311 131 F C -2.415 173.163 175.800 -0.370 0.000 1.149 131 F CA -1.541 56.283 58.000 -0.294 0.000 0.930 131 F CB 0.893 39.765 39.000 -0.214 0.000 1.312 131 F HN 0.217 nan 8.300 nan 0.000 0.450 132 L N 2.326 123.582 121.223 0.055 0.000 2.325 132 L HA 0.598 4.938 4.340 0.000 0.000 0.279 132 L C -0.545 176.390 176.870 0.109 0.000 1.054 132 L CA -0.711 54.112 54.840 -0.029 0.000 0.804 132 L CB 1.903 43.996 42.059 0.057 0.000 1.200 132 L HN 0.760 nan 8.230 nan 0.000 0.436 133 K N 2.334 122.731 120.400 -0.005 0.000 2.541 133 K HA 0.521 4.841 4.320 0.000 0.000 0.250 133 K C -1.650 174.936 176.600 -0.023 0.000 0.950 133 K CA -0.563 55.763 56.287 0.065 0.000 0.805 133 K CB 1.957 34.543 32.500 0.144 0.000 1.166 133 K HN 0.313 nan 8.250 nan 0.000 0.430 134 V N 3.398 123.300 119.914 -0.021 0.000 2.439 134 V HA 0.388 4.508 4.120 0.000 0.000 0.282 134 V C -0.375 175.694 176.094 -0.042 0.000 1.039 134 V CA -0.325 61.938 62.300 -0.061 0.000 0.913 134 V CB 1.652 33.435 31.823 -0.066 0.000 0.983 134 V HN 0.845 nan 8.190 nan 0.000 0.460 135 T N 6.305 120.822 114.554 -0.062 0.000 2.841 135 T HA 0.598 4.948 4.350 0.000 0.000 0.285 135 T C -0.401 174.255 174.700 -0.073 0.000 0.991 135 T CA -0.192 61.883 62.100 -0.042 0.000 0.966 135 T CB 1.050 69.904 68.868 -0.025 0.000 0.962 135 T HN 0.381 nan 8.240 nan 0.000 0.438 136 I N 3.433 123.969 120.570 -0.055 0.000 2.354 136 I HA 0.324 4.494 4.170 0.000 0.000 0.286 136 I C -0.061 176.052 176.117 -0.007 0.000 1.007 136 I CA -0.978 60.270 61.300 -0.088 0.000 1.167 136 I CB 1.461 39.399 38.000 -0.103 0.000 1.320 136 I HN 0.274 nan 8.210 nan 0.000 0.458 137 V N 7.711 127.632 119.914 0.011 0.000 2.555 137 V HA 0.360 4.480 4.120 0.000 0.000 0.286 137 V C 0.435 176.577 176.094 0.081 0.000 1.044 137 V CA -0.119 62.209 62.300 0.047 0.000 1.026 137 V CB 0.683 32.533 31.823 0.044 0.000 0.981 137 V HN 0.734 nan 8.190 nan 0.000 0.480 138 R N 2.832 123.371 120.500 0.066 0.000 2.855 138 R HA 0.445 4.785 4.340 0.000 0.000 0.266 138 R C 1.122 177.449 176.300 0.045 0.000 1.034 138 R CA -1.015 55.124 56.100 0.065 0.000 0.944 138 R CB 1.988 32.330 30.300 0.069 0.000 1.219 138 R HN 0.730 nan 8.270 nan 0.000 0.474 139 R N 0.395 120.916 120.500 0.035 0.000 2.083 139 R HA -0.051 4.289 4.340 0.000 0.000 0.237 139 R C 0.728 177.043 176.300 0.024 0.000 1.137 139 R CA 1.186 57.301 56.100 0.025 0.000 0.951 139 R CB -0.453 29.858 30.300 0.018 0.000 0.851 139 R HN 0.322 nan 8.270 nan 0.000 0.434 140 L N 0.795 122.036 121.223 0.030 0.000 2.945 140 L HA 0.203 4.543 4.340 0.000 0.000 0.171 140 L C 0.480 177.367 176.870 0.027 0.000 1.669 140 L CA -0.859 53.993 54.840 0.020 0.000 1.963 140 L CB -0.021 42.047 42.059 0.014 0.000 2.719 140 L HN 0.072 nan 8.230 nan 0.000 0.570 141 T N 0.579 115.142 114.554 0.014 0.000 2.928 141 T HA 0.026 4.376 4.350 0.000 0.000 0.305 141 T C -0.453 174.298 174.700 0.084 0.000 1.035 141 T CA -0.422 61.699 62.100 0.036 0.000 1.145 141 T CB 0.072 68.941 68.868 0.002 0.000 0.963 141 T HN 0.262 nan 8.240 nan 0.000 0.545 142 D N 1.982 122.436 120.400 0.089 0.000 2.368 142 D HA 0.199 4.839 4.640 0.000 0.000 0.240 142 D C 0.273 176.662 176.300 0.149 0.000 1.169 142 D CA -0.123 53.934 54.000 0.096 0.000 0.906 142 D CB 0.591 41.429 40.800 0.065 0.000 1.187 142 D HN 0.339 nan 8.370 nan 0.000 0.435 143 L N 1.094 122.397 121.223 0.133 0.000 2.275 143 L HA 0.443 4.784 4.340 0.000 0.000 0.288 143 L C -0.304 176.616 176.870 0.084 0.000 1.046 143 L CA -0.759 54.181 54.840 0.166 0.000 0.805 143 L CB 1.296 43.446 42.059 0.152 0.000 1.193 143 L HN -0.047 nan 8.230 nan 0.000 0.426 144 V N 2.942 122.900 119.914 0.074 0.000 2.789 144 V HA 0.520 4.640 4.120 0.000 0.000 0.311 144 V C -0.588 175.509 176.094 0.004 0.000 1.073 144 V CA -0.780 61.536 62.300 0.027 0.000 0.921 144 V CB 2.435 34.272 31.823 0.023 0.000 1.009 144 V HN 0.609 nan 8.190 nan 0.000 0.426 145 K N 2.868 123.271 120.400 0.005 0.000 2.541 145 K HA 0.571 4.891 4.320 0.000 0.000 0.250 145 K C -0.812 175.809 176.600 0.035 0.000 0.950 145 K CA -0.286 56.008 56.287 0.011 0.000 0.805 145 K CB 1.725 34.240 32.500 0.025 0.000 1.166 145 K HN 0.772 nan 8.250 nan 0.000 0.430 146 E N 2.399 122.609 120.200 0.016 0.000 2.212 146 E HA 0.294 4.644 4.350 0.000 0.000 0.270 146 E C -1.384 175.293 176.600 0.128 0.000 0.956 146 E CA -1.042 55.384 56.400 0.042 0.000 0.825 146 E CB 1.828 31.419 29.700 -0.182 0.000 1.167 146 E HN 0.479 nan 8.360 nan 0.000 0.400 147 Y N 2.033 122.355 120.300 0.037 0.000 2.333 147 Y HA 0.151 4.701 4.550 0.000 0.000 0.324 147 Y C -1.097 174.833 175.900 0.051 0.000 1.033 147 Y CA -0.822 57.313 58.100 0.059 0.000 1.224 147 Y CB 0.806 39.334 38.460 0.113 0.000 1.120 147 Y HN 0.437 nan 8.280 nan 0.000 0.457 148 D N 6.280 126.519 120.400 -0.269 0.000 2.382 148 D HA 0.356 4.996 4.640 0.000 0.000 0.245 148 D C -0.435 175.700 176.300 -0.275 0.000 1.120 148 D CA 0.433 54.224 54.000 -0.349 0.000 0.890 148 D CB 1.685 41.986 40.800 -0.831 0.000 1.201 148 D HN 0.532 nan 8.370 nan 0.000 0.433 149 L N 1.588 122.789 121.223 -0.037 0.000 2.350 149 L HA 0.557 4.897 4.340 0.000 0.000 0.260 149 L C -0.199 176.777 176.870 0.176 0.000 1.015 149 L CA -0.962 53.969 54.840 0.152 0.000 0.821 149 L CB 2.045 44.190 42.059 0.143 0.000 1.370 149 L HN 0.146 nan 8.230 nan 0.000 0.416 150 I N 1.333 122.038 120.570 0.225 0.000 2.530 150 I HA 0.497 4.667 4.170 0.000 0.000 0.297 150 I C -0.880 175.290 176.117 0.089 0.000 1.011 150 I CA -0.846 60.566 61.300 0.186 0.000 1.107 150 I CB 2.440 40.524 38.000 0.141 0.000 1.285 150 I HN 0.146 nan 8.210 nan 0.000 0.436 151 V N 5.203 125.186 119.914 0.115 0.000 2.487 151 V HA 0.403 4.523 4.120 0.000 0.000 0.298 151 V C -0.676 175.540 176.094 0.203 0.000 1.028 151 V CA -0.690 61.611 62.300 0.002 0.000 0.860 151 V CB 1.544 33.243 31.823 -0.207 0.000 0.991 151 V HN 0.539 nan 8.190 nan 0.000 0.427 152 H N 2.806 121.830 119.070 -0.077 0.000 2.502 152 H HA 0.567 5.124 4.556 0.000 0.000 0.338 152 H C -0.313 175.123 175.328 0.179 0.000 1.155 152 H CA -0.579 55.505 56.048 0.059 0.000 1.237 152 H CB 1.653 31.431 29.762 0.027 0.000 1.534 152 H HN 0.622 nan 8.280 nan 0.000 0.523 153 Q N 2.669 122.676 119.800 0.346 0.000 2.333 153 Q HA 0.411 4.752 4.340 0.000 0.000 0.268 153 Q C -1.214 174.976 176.000 0.316 0.000 1.007 153 Q CA -0.698 55.298 55.803 0.321 0.000 0.810 153 Q CB 1.016 29.913 28.738 0.265 0.000 1.264 153 Q HN 0.531 nan 8.270 nan 0.000 0.452 154 L N 2.355 123.768 121.223 0.317 0.000 2.325 154 L HA 0.879 5.219 4.340 0.000 0.000 0.279 154 L C -0.209 176.796 176.870 0.224 0.000 1.054 154 L CA -0.613 54.390 54.840 0.272 0.000 0.804 154 L CB 1.501 43.682 42.059 0.203 0.000 1.200 154 L HN 0.722 nan 8.230 nan 0.000 0.436 155 A N 1.565 124.562 122.820 0.295 0.000 2.564 155 A HA 0.920 5.240 4.320 0.000 0.000 0.288 155 A C -0.898 176.764 177.584 0.129 0.000 1.164 155 A CA -0.491 51.652 52.037 0.178 0.000 0.712 155 A CB 2.222 21.361 19.000 0.232 0.000 1.303 155 A HN 0.554 nan 8.150 nan 0.000 0.418 156 T N 0.370 114.787 114.554 -0.228 0.000 3.105 156 T HA 0.595 4.945 4.350 0.000 0.000 0.321 156 T C -1.749 172.590 174.700 -0.602 0.000 1.135 156 T CA -0.050 61.861 62.100 -0.316 0.000 1.053 156 T CB 0.619 69.417 68.868 -0.117 0.000 1.133 156 T HN 0.435 nan 8.240 nan 0.000 0.463 157 Y N 1.741 121.633 120.300 -0.680 0.000 2.621 157 Y HA 0.424 4.974 4.550 0.000 0.000 0.334 157 Y C -1.631 174.122 175.900 -0.246 0.000 1.074 157 Y CA -2.160 55.645 58.100 -0.492 0.000 1.149 157 Y CB 0.810 38.867 38.460 -0.672 0.000 1.302 157 Y HN 0.399 nan 8.280 nan 0.000 0.501 158 P HA -0.163 nan 4.420 nan 0.000 0.216 158 P C -0.450 176.859 177.300 0.014 0.000 1.153 158 P CA 2.277 65.366 63.100 -0.018 0.000 0.858 158 P CB 0.187 31.875 31.700 -0.019 0.000 0.789 159 D N -3.669 116.753 120.400 0.037 0.000 3.017 159 D HA -0.112 4.528 4.640 0.000 0.000 0.220 159 D C 0.014 176.322 176.300 0.013 0.000 1.141 159 D CA 0.262 54.297 54.000 0.057 0.000 0.848 159 D CB -2.039 38.825 40.800 0.106 0.000 1.102 159 D HN 0.072 nan 8.370 nan 0.000 0.427 160 V N 0.932 120.840 119.914 -0.011 0.000 3.625 160 V HA -0.034 4.086 4.120 0.000 0.000 0.302 160 V C 1.507 177.578 176.094 -0.039 0.000 1.112 160 V CA 0.367 62.653 62.300 -0.024 0.000 1.173 160 V CB 0.478 32.281 31.823 -0.032 0.000 1.096 160 V HN 0.160 nan 8.190 nan 0.000 0.486 161 N N 1.674 120.351 118.700 -0.039 0.000 2.598 161 N HA 0.196 4.937 4.740 0.000 0.000 0.309 161 N C -0.427 175.048 175.510 -0.059 0.000 1.645 161 N CA -0.017 53.005 53.050 -0.046 0.000 0.936 161 N CB 0.009 38.479 38.487 -0.027 0.000 1.323 161 N HN 0.621 nan 8.380 nan 0.000 0.497 162 N N 1.213 119.869 118.700 -0.073 0.000 2.521 162 N HA 0.058 4.798 4.740 0.000 0.000 0.236 162 N C 0.341 175.778 175.510 -0.122 0.000 1.067 162 N CA -0.197 52.802 53.050 -0.086 0.000 0.939 162 N CB 0.869 39.309 38.487 -0.079 0.000 1.201 162 N HN 0.243 nan 8.380 nan 0.000 0.511 163 S N 2.594 118.215 115.700 -0.132 0.000 2.564 163 S HA 0.122 4.593 4.470 0.000 0.000 0.263 163 S C 0.171 174.599 174.600 -0.287 0.000 1.378 163 S CA -0.086 57.996 58.200 -0.197 0.000 0.996 163 S CB 0.639 63.736 63.200 -0.171 0.000 0.881 163 S HN 0.347 nan 8.310 nan 0.000 0.555 164 I N 0.283 120.554 120.570 -0.497 0.000 2.769 164 I HA 0.475 4.646 4.170 0.000 0.000 0.298 164 I C -0.472 175.237 176.117 -0.681 0.000 1.128 164 I CA -0.891 60.032 61.300 -0.629 0.000 1.031 164 I CB 2.393 39.827 38.000 -0.944 0.000 1.235 164 I HN 0.623 nan 8.210 nan 0.000 0.423 165 K N 5.618 125.778 120.400 -0.399 0.000 2.316 165 K HA 0.713 5.033 4.320 0.000 0.000 0.251 165 K C -1.080 175.471 176.600 -0.082 0.000 0.934 165 K CA -0.719 55.424 56.287 -0.240 0.000 0.802 165 K CB 3.053 35.461 32.500 -0.152 0.000 1.171 165 K HN 0.547 nan 8.250 nan 0.000 0.426 166 M N 2.233 121.866 119.600 0.055 0.000 2.327 166 M HA 0.333 4.813 4.480 0.000 0.000 0.298 166 M C -1.646 174.757 176.300 0.172 0.000 1.065 166 M CA -0.353 55.053 55.300 0.177 0.000 0.916 166 M CB 1.942 34.765 32.600 0.371 0.000 1.630 166 M HN 0.582 nan 8.290 nan 0.000 0.442 167 E N 3.275 123.551 120.200 0.128 0.000 2.222 167 E HA 0.680 5.030 4.350 0.000 0.000 0.267 167 E C -1.436 175.207 176.600 0.071 0.000 0.884 167 E CA -0.965 55.508 56.400 0.122 0.000 0.764 167 E CB 2.943 32.717 29.700 0.122 0.000 1.169 167 E HN 0.537 nan 8.360 nan 0.000 0.413 168 V N 0.721 120.678 119.914 0.071 0.000 2.962 168 V HA 0.930 5.050 4.120 0.000 0.000 0.313 168 V C 0.325 176.416 176.094 -0.004 0.000 1.099 168 V CA -0.420 61.890 62.300 0.017 0.000 0.971 168 V CB 1.622 33.463 31.823 0.030 0.000 1.028 168 V HN 0.966 nan 8.190 nan 0.000 0.430 169 G N 2.060 110.855 108.800 -0.007 0.000 2.343 169 G HA2 0.208 4.168 3.960 0.000 0.000 0.465 169 G HA3 0.208 4.168 3.960 0.000 0.000 0.465 169 G C -1.941 172.979 174.900 0.034 0.000 1.282 169 G CA -0.787 44.321 45.100 0.014 0.000 0.996 169 G HN 0.588 nan 8.290 nan 0.000 0.521 170 I N 0.818 121.433 120.570 0.075 0.000 2.465 170 I HA 0.374 4.544 4.170 0.000 0.000 0.291 170 I C 0.304 176.423 176.117 0.003 0.000 1.014 170 I CA -0.926 60.410 61.300 0.059 0.000 1.093 170 I CB 1.380 39.483 38.000 0.171 0.000 1.267 170 I HN 0.646 nan 8.210 nan 0.000 0.431 171 E N 4.038 124.217 120.200 -0.035 0.000 2.529 171 E HA 0.108 4.459 4.350 0.000 0.000 0.259 171 E C -0.070 176.535 176.600 0.009 0.000 0.966 171 E CA 0.878 57.259 56.400 -0.031 0.000 0.937 171 E CB 0.122 29.800 29.700 -0.036 0.000 0.923 171 E HN 0.540 nan 8.360 nan 0.000 0.468 175 H N 5.474 124.514 119.070 -0.049 0.000 3.013 175 H HA 0.732 5.288 4.556 0.000 0.000 0.326 175 H C -1.376 173.927 175.328 -0.041 0.000 0.973 175 H CA -0.733 55.295 56.048 -0.033 0.000 1.369 175 H CB 1.213 30.970 29.762 -0.008 0.000 1.598 175 H HN 0.620 nan 8.280 nan 0.000 0.518 176 I N 3.736 124.427 120.570 0.202 0.000 2.646 176 I HA 0.250 4.420 4.170 0.000 0.000 0.299 176 I C -0.606 175.552 176.117 0.068 0.000 1.036 176 I CA -0.669 60.617 61.300 -0.024 0.000 1.074 176 I CB 2.413 40.304 38.000 -0.182 0.000 1.258 176 I HN 0.612 nan 8.210 nan 0.000 0.430 177 E N 4.549 124.755 120.200 0.009 0.000 2.234 177 E HA 0.418 4.768 4.350 0.000 0.000 0.266 177 E C -1.905 174.838 176.600 0.237 0.000 0.877 177 E CA -0.596 55.863 56.400 0.098 0.000 0.758 177 E CB 2.120 31.818 29.700 -0.003 0.000 1.170 177 E HN 0.370 nan 8.360 nan 0.000 0.415 178 F N 3.749 123.748 119.950 0.082 0.000 2.499 178 F HA 0.376 4.903 4.527 0.000 0.000 0.333 178 F C -1.152 174.749 175.800 0.167 0.000 1.138 178 F CA -0.990 57.098 58.000 0.148 0.000 0.945 178 F CB 1.459 40.545 39.000 0.145 0.000 1.181 178 F HN 0.468 nan 8.300 nan 0.000 0.435 179 E N 7.144 127.262 120.200 -0.137 0.000 2.155 179 E HA 0.350 4.700 4.350 0.000 0.000 0.264 179 E C -1.719 174.644 176.600 -0.395 0.000 0.886 179 E CA -0.645 55.572 56.400 -0.305 0.000 0.752 179 E CB 1.060 30.689 29.700 -0.119 0.000 1.133 179 E HN 0.636 nan 8.360 nan 0.000 0.414 180 Y N 2.681 122.656 120.300 -0.543 0.000 2.549 180 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 180 Y C 1.167 176.974 175.900 -0.155 0.000 1.053 180 Y CA -1.097 56.778 58.100 -0.375 0.000 1.105 180 Y CB 0.492 38.691 38.460 -0.435 0.000 1.258 180 Y HN 0.415 nan 8.280 nan 0.000 0.478 181 N N 1.092 119.849 118.700 0.094 0.000 2.244 181 N HA -0.094 4.646 4.740 0.000 0.000 0.183 181 N C -0.508 174.971 175.510 -0.051 0.000 1.016 181 N CA 1.015 54.071 53.050 0.011 0.000 0.866 181 N CB 0.119 38.625 38.487 0.031 0.000 0.980 181 N HN 0.718 nan 8.380 nan 0.000 0.430 182 K N -1.449 118.950 120.400 -0.002 0.000 2.466 182 K HA 0.339 4.659 4.320 0.000 0.000 0.260 182 K C -0.087 176.497 176.600 -0.027 0.000 1.011 182 K CA -0.705 55.442 56.287 -0.233 0.000 0.871 182 K CB 1.928 33.968 32.500 -0.767 0.000 1.404 182 K HN -0.210 nan 8.250 nan 0.000 0.450 183 S N -0.097 115.539 115.700 -0.107 0.000 2.497 183 S HA 0.134 4.604 4.470 0.000 0.000 0.218 183 S C -0.435 174.161 174.600 -0.005 0.000 1.023 183 S CA 0.422 58.639 58.200 0.029 0.000 0.913 183 S CB 0.311 63.492 63.200 -0.031 0.000 0.800 183 S HN 0.353 nan 8.310 nan 0.000 0.505 184 K N 0.296 120.580 120.400 -0.194 0.000 2.426 184 K HA 0.529 4.849 4.320 0.000 0.000 0.251 184 K C -1.923 174.535 176.600 -0.236 0.000 0.941 184 K CA -0.651 55.566 56.287 -0.117 0.000 0.808 184 K CB 1.926 34.259 32.500 -0.279 0.000 1.265 184 K HN 0.071 nan 8.250 nan 0.000 0.432 185 Y N 0.536 120.873 120.300 0.062 0.000 2.534 185 Y HA 0.211 4.761 4.550 0.000 0.000 0.345 185 Y C 0.268 175.814 175.900 -0.589 0.000 1.031 185 Y CA -1.082 56.914 58.100 -0.173 0.000 1.022 185 Y CB 1.544 39.830 38.460 -0.289 0.000 1.292 185 Y HN 0.594 nan 8.280 nan 0.000 0.459 186 H N 1.364 120.021 119.070 -0.688 0.000 2.495 186 H HA 0.366 4.922 4.556 0.000 0.000 0.350 186 H C 0.598 175.609 175.328 -0.530 0.000 1.202 186 H CA -0.689 54.640 56.048 -1.198 0.000 1.322 186 H CB 1.069 29.944 29.762 -1.478 0.000 1.544 186 H HN 0.788 nan 8.280 nan 0.000 0.565 187 L N -0.125 120.926 121.223 -0.286 0.000 2.270 187 L HA -0.198 4.142 4.340 0.000 0.000 0.217 187 L C 1.530 178.357 176.870 -0.072 0.000 1.107 187 L CA 1.631 56.375 54.840 -0.161 0.000 0.772 187 L CB -0.415 41.585 42.059 -0.098 0.000 0.902 187 L HN 0.587 nan 8.230 nan 0.000 0.439 188 K N -1.488 118.953 120.400 0.068 0.000 2.374 188 K HA 0.106 4.426 4.320 0.000 0.000 0.202 188 K C 0.406 176.989 176.600 -0.029 0.000 1.040 188 K CA -0.386 55.955 56.287 0.090 0.000 1.085 188 K CB 0.502 33.104 32.500 0.171 0.000 0.873 188 K HN 0.106 nan 8.250 nan 0.000 0.539 189 D N 1.180 121.236 120.400 -0.573 0.000 2.278 189 D HA 0.009 4.650 4.640 0.000 0.000 0.240 189 D C -0.723 175.411 176.300 -0.276 0.000 1.347 189 D CA 0.348 53.955 54.000 -0.654 0.000 0.945 189 D CB 1.041 41.302 40.800 -0.899 0.000 1.175 189 D HN -0.188 nan 8.370 nan 0.000 0.519 190 V N 1.316 121.094 119.914 -0.227 0.000 2.760 190 V HA 0.410 4.530 4.120 0.000 0.000 0.309 190 V C -0.667 175.276 176.094 -0.251 0.000 1.077 190 V CA -0.739 61.331 62.300 -0.384 0.000 0.910 190 V CB 1.630 33.060 31.823 -0.655 0.000 1.008 190 V HN 0.385 nan 8.190 nan 0.000 0.424 191 I N 6.781 127.098 120.570 -0.422 0.000 2.325 191 I HA 0.465 4.635 4.170 0.000 0.000 0.291 191 I C -0.576 175.438 176.117 -0.171 0.000 1.019 191 I CA -0.539 60.550 61.300 -0.351 0.000 1.302 191 I CB 1.563 39.183 38.000 -0.633 0.000 1.401 191 I HN 0.319 nan 8.210 nan 0.000 0.485 192 V N 5.700 125.619 119.914 0.008 0.000 2.487 192 V HA 0.906 5.026 4.120 0.000 0.000 0.298 192 V C 0.355 176.497 176.094 0.080 0.000 1.028 192 V CA -0.292 62.019 62.300 0.018 0.000 0.860 192 V CB 1.366 33.196 31.823 0.012 0.000 0.991 192 V HN 1.002 nan 8.190 nan 0.000 0.427 193 G N 4.051 112.923 108.800 0.119 0.000 2.554 193 G HA2 0.671 4.631 3.960 0.000 0.000 0.306 193 G HA3 0.671 4.631 3.960 0.000 0.000 0.306 193 G C -1.840 173.214 174.900 0.255 0.000 1.320 193 G CA -0.739 44.440 45.100 0.131 0.000 0.800 193 G HN 0.496 nan 8.290 nan 0.000 0.481 194 K N -0.417 120.167 120.400 0.306 0.000 2.523 194 K HA 0.454 4.774 4.320 0.000 0.000 0.257 194 K C -1.239 175.579 176.600 0.363 0.000 0.932 194 K CA -0.738 55.697 56.287 0.247 0.000 0.812 194 K CB 2.972 35.456 32.500 -0.027 0.000 1.326 194 K HN 0.344 nan 8.250 nan 0.000 0.433 195 I N 3.591 124.273 120.570 0.187 0.000 2.287 195 I HA 0.200 4.370 4.170 0.000 0.000 0.290 195 I C -0.850 175.202 176.117 -0.109 0.000 1.069 195 I CA -0.630 60.727 61.300 0.095 0.000 1.237 195 I CB 0.040 37.988 38.000 -0.086 0.000 1.418 195 I HN 0.369 nan 8.210 nan 0.000 0.481 196 Y N 5.771 126.027 120.300 -0.074 0.000 2.316 196 Y HA 0.347 4.898 4.550 0.000 0.000 0.331 196 Y C -0.090 175.679 175.900 -0.218 0.000 1.083 196 Y CA -0.518 57.559 58.100 -0.038 0.000 1.206 196 Y CB 0.480 38.938 38.460 -0.005 0.000 1.195 196 Y HN 0.290 nan 8.280 nan 0.000 0.497 197 F N 3.514 123.536 119.950 0.120 0.000 2.405 197 F HA 0.320 4.847 4.527 0.000 0.000 0.355 197 F C 0.579 176.388 175.800 0.016 0.000 1.121 197 F CA -0.529 57.501 58.000 0.050 0.000 1.112 197 F CB 0.722 39.734 39.000 0.020 0.000 1.126 197 F HN 0.426 nan 8.300 nan 0.000 0.481 198 L N 3.553 124.807 121.223 0.051 0.000 2.664 198 L HA 0.368 4.708 4.340 0.000 0.000 0.233 198 L C -0.791 176.085 176.870 0.010 0.000 1.113 198 L CA 0.014 54.821 54.840 -0.054 0.000 0.896 198 L CB 0.524 42.360 42.059 -0.372 0.000 1.163 198 L HN 0.479 nan 8.230 nan 0.000 0.497 199 L N -0.082 121.191 121.223 0.083 0.000 3.481 199 L HA 0.308 4.648 4.340 0.000 0.000 0.267 199 L C -1.633 175.295 176.870 0.095 0.000 0.972 199 L CA -0.053 54.839 54.840 0.087 0.000 1.150 199 L CB 1.574 43.691 42.059 0.097 0.000 1.902 199 L HN -0.292 nan 8.230 nan 0.000 0.561 200 V N 6.282 126.238 119.914 0.070 0.000 2.383 200 V HA 0.460 4.580 4.120 0.000 0.000 0.264 200 V C 0.794 176.899 176.094 0.019 0.000 1.001 200 V CA -0.564 61.765 62.300 0.048 0.000 0.828 200 V CB 0.864 32.721 31.823 0.057 0.000 1.069 200 V HN 0.757 nan 8.190 nan 0.000 0.451 201 R N 1.573 122.081 120.500 0.014 0.000 2.313 201 R HA 0.370 4.710 4.340 0.000 0.000 0.199 201 R C 0.189 176.496 176.300 0.012 0.000 0.958 201 R CA 0.509 56.617 56.100 0.015 0.000 1.047 201 R CB 0.423 30.736 30.300 0.022 0.000 0.955 201 R HN 0.614 nan 8.270 nan 0.000 0.481 202 I N 0.925 121.495 120.570 -0.001 0.000 3.206 202 I HA 0.204 4.374 4.170 0.000 0.000 0.313 202 I C -0.672 175.447 176.117 0.003 0.000 1.103 202 I CA -1.145 60.160 61.300 0.008 0.000 0.985 202 I CB 1.592 39.601 38.000 0.015 0.000 1.240 202 I HN -0.152 nan 8.210 nan 0.000 0.464 203 K N 5.267 125.678 120.400 0.019 0.000 2.263 203 K HA 0.332 4.652 4.320 0.000 0.000 0.282 203 K C -0.780 175.838 176.600 0.030 0.000 1.089 203 K CA -0.079 56.219 56.287 0.018 0.000 0.907 203 K CB 0.577 33.091 32.500 0.023 0.000 1.148 203 K HN 0.525 nan 8.250 nan 0.000 0.470 204 I N 3.877 124.459 120.570 0.021 0.000 2.573 204 I HA -0.119 4.051 4.170 0.000 0.000 0.295 204 I C 1.826 177.980 176.117 0.061 0.000 1.141 204 I CA 0.158 61.485 61.300 0.044 0.000 1.364 204 I CB 0.248 38.285 38.000 0.062 0.000 1.447 204 I HN 0.751 nan 8.210 nan 0.000 0.571 205 Q N 4.957 124.810 119.800 0.087 0.000 1.969 205 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 205 Q C 0.093 176.192 176.000 0.165 0.000 0.978 205 Q CA 1.355 57.221 55.803 0.105 0.000 0.830 205 Q CB 0.347 29.152 28.738 0.112 0.000 0.896 205 Q HN 0.697 nan 8.270 nan 0.000 0.431 206 H N -0.336 118.766 119.070 0.053 0.000 3.017 206 H HA 0.389 4.945 4.556 0.000 0.000 0.340 206 H C -1.349 174.016 175.328 0.061 0.000 1.014 206 H CA -0.702 55.374 56.048 0.046 0.000 1.341 206 H CB 0.845 30.629 29.762 0.036 0.000 1.739 206 H HN 0.279 nan 8.280 nan 0.000 0.506 207 M N 3.030 122.435 119.600 -0.325 0.000 2.619 207 M HA 0.706 5.186 4.480 0.000 0.000 0.297 207 M C -1.670 174.419 176.300 -0.352 0.000 1.229 207 M CA -0.707 54.407 55.300 -0.309 0.000 0.860 207 M CB 3.447 36.005 32.600 -0.069 0.000 1.741 207 M HN 0.692 nan 8.290 nan 0.000 0.462 208 E N 1.291 121.350 120.200 -0.236 0.000 2.401 208 E HA 0.575 4.925 4.350 0.000 0.000 0.280 208 E C -2.155 174.395 176.600 -0.083 0.000 1.039 208 E CA -1.148 55.176 56.400 -0.126 0.000 0.814 208 E CB 2.016 31.655 29.700 -0.101 0.000 1.275 208 E HN 0.693 nan 8.360 nan 0.000 0.448 209 L N 1.257 122.461 121.223 -0.032 0.000 2.295 209 L HA 0.406 4.746 4.340 0.000 0.000 0.285 209 L C -0.968 175.882 176.870 -0.034 0.000 1.035 209 L CA 0.142 54.927 54.840 -0.092 0.000 0.806 209 L CB 1.302 43.259 42.059 -0.170 0.000 1.214 209 L HN 0.610 nan 8.230 nan 0.000 0.426 210 Q N 3.831 123.600 119.800 -0.051 0.000 2.345 210 Q HA 0.556 4.896 4.340 0.000 0.000 0.268 210 Q C -1.544 174.424 176.000 -0.054 0.000 1.054 210 Q CA -0.926 54.855 55.803 -0.036 0.000 0.835 210 Q CB 2.780 31.510 28.738 -0.013 0.000 1.339 210 Q HN 0.567 nan 8.270 nan 0.000 0.447 211 L N 3.252 124.428 121.223 -0.079 0.000 2.294 211 L HA 0.530 4.870 4.340 0.000 0.000 0.283 211 L C -1.495 175.382 176.870 0.012 0.000 1.015 211 L CA -0.050 54.747 54.840 -0.072 0.000 0.831 211 L CB 0.758 42.695 42.059 -0.202 0.000 1.217 211 L HN 0.585 nan 8.230 nan 0.000 0.420 212 I N 4.560 125.188 120.570 0.096 0.000 2.493 212 I HA 0.426 4.596 4.170 0.000 0.000 0.298 212 I C -0.317 175.886 176.117 0.143 0.000 0.998 212 I CA -0.787 60.576 61.300 0.105 0.000 1.137 212 I CB 1.845 39.891 38.000 0.077 0.000 1.310 212 I HN 0.565 nan 8.210 nan 0.000 0.445 213 K N 6.399 126.822 120.400 0.038 0.000 2.244 213 K HA 0.494 4.814 4.320 0.000 0.000 0.260 213 K C -1.197 175.353 176.600 -0.082 0.000 0.951 213 K CA -0.689 55.504 56.287 -0.156 0.000 0.826 213 K CB 1.198 33.624 32.500 -0.123 0.000 1.108 213 K HN 0.489 nan 8.250 nan 0.000 0.433 214 K N 3.199 123.548 120.400 -0.086 0.000 2.413 214 K HA 0.134 4.454 4.320 0.000 0.000 0.257 214 K C -1.231 175.343 176.600 -0.043 0.000 0.946 214 K CA -0.614 55.658 56.287 -0.025 0.000 0.823 214 K CB 1.962 34.477 32.500 0.025 0.000 1.109 214 K HN 0.580 nan 8.250 nan 0.000 0.427 215 E N 5.781 125.980 120.200 -0.002 0.000 2.114 215 E HA 0.249 4.599 4.350 0.000 0.000 0.266 215 E C -0.985 175.646 176.600 0.052 0.000 0.896 215 E CA -0.504 55.922 56.400 0.043 0.000 0.750 215 E CB 0.747 30.533 29.700 0.143 0.000 1.121 215 E HN 0.508 nan 8.360 nan 0.000 0.413 216 I N 4.423 125.015 120.570 0.037 0.000 2.336 216 I HA 0.266 4.437 4.170 0.000 0.000 0.292 216 I C 0.337 176.503 176.117 0.083 0.000 0.991 216 I CA -0.433 60.887 61.300 0.032 0.000 1.227 216 I CB 1.704 39.699 38.000 -0.008 0.000 1.366 216 I HN 0.553 nan 8.210 nan 0.000 0.466 217 T N 1.675 116.268 114.554 0.065 0.000 2.888 217 T HA 0.836 5.186 4.350 0.000 0.000 0.288 217 T C 0.202 174.920 174.700 0.030 0.000 1.063 217 T CA -0.254 61.887 62.100 0.068 0.000 1.010 217 T CB 1.711 70.599 68.868 0.033 0.000 1.214 217 T HN 1.081 nan 8.240 nan 0.000 0.533 218 G N -0.049 108.764 108.800 0.021 0.000 2.806 218 G HA2 0.051 4.012 3.960 0.000 0.000 0.236 218 G HA3 0.051 4.012 3.960 0.000 0.000 0.236 218 G C -0.701 174.200 174.900 0.003 0.000 1.387 218 G CA -0.053 45.052 45.100 0.009 0.000 0.884 218 G HN 1.485 nan 8.290 nan 0.000 0.560 219 I N -0.652 119.917 120.570 -0.002 0.000 2.908 219 I HA 0.606 4.776 4.170 0.000 0.000 0.300 219 I C 0.849 176.963 176.117 -0.005 0.000 1.385 219 I CA 0.741 62.037 61.300 -0.007 0.000 1.004 219 I CB 1.672 39.664 38.000 -0.014 0.000 1.309 219 I HN 2.760 nan 8.210 nan 0.000 0.449 220 G N 5.850 114.646 108.800 -0.007 0.000 2.569 220 G HA2 -0.215 3.745 3.960 0.000 0.000 0.259 220 G HA3 -0.215 3.745 3.960 0.000 0.000 0.259 220 G C -2.297 172.601 174.900 -0.004 0.000 1.263 220 G CA 0.006 45.103 45.100 -0.005 0.000 0.928 220 G HN 0.490 nan 8.290 nan 0.000 0.572 221 P HA 0.101 nan 4.420 nan 0.000 0.234 221 P C 1.375 178.675 177.300 0.000 0.000 1.162 221 P CA 1.813 64.912 63.100 -0.002 0.000 0.759 221 P CB 0.127 31.827 31.700 -0.001 0.000 0.813 222 S N -2.131 113.570 115.700 0.001 0.000 2.540 222 S HA 0.062 4.532 4.470 0.000 0.000 0.218 222 S C 0.535 175.137 174.600 0.004 0.000 0.977 222 S CA -0.147 58.055 58.200 0.004 0.000 0.918 222 S CB -0.615 62.589 63.200 0.006 0.000 0.806 222 S HN 0.027 nan 8.310 nan 0.000 0.496 223 T N 3.099 117.653 114.554 0.000 0.000 2.765 223 T HA 0.147 4.497 4.350 0.000 0.000 0.284 223 T C 0.003 174.703 174.700 0.001 0.000 0.946 223 T CA 0.609 62.709 62.100 -0.000 0.000 1.185 223 T CB 0.529 69.394 68.868 -0.006 0.000 0.887 223 T HN 0.144 nan 8.240 nan 0.000 0.532 224 T N 3.738 118.296 114.554 0.007 0.000 2.902 224 T HA 0.577 4.927 4.350 0.000 0.000 0.283 224 T C 0.122 174.827 174.700 0.008 0.000 1.009 224 T CA -0.574 61.531 62.100 0.009 0.000 1.051 224 T CB 1.269 70.147 68.868 0.018 0.000 0.999 224 T HN 0.519 nan 8.240 nan 0.000 0.474 225 T N 2.548 117.103 114.554 0.001 0.000 2.991 225 T HA 0.435 4.785 4.350 0.000 0.000 0.303 225 T C -0.973 173.725 174.700 -0.003 0.000 1.015 225 T CA -0.685 61.413 62.100 -0.005 0.000 1.007 225 T CB 1.969 70.819 68.868 -0.029 0.000 1.034 225 T HN 0.480 nan 8.240 nan 0.000 0.446 226 E N 1.693 121.899 120.200 0.009 0.000 2.158 226 E HA 0.600 4.950 4.350 0.000 0.000 0.271 226 E C -0.968 175.630 176.600 -0.002 0.000 0.911 226 E CA -0.367 56.042 56.400 0.015 0.000 0.767 226 E CB 1.052 30.779 29.700 0.045 0.000 1.120 226 E HN 0.523 nan 8.360 nan 0.000 0.405 227 T N 3.950 118.495 114.554 -0.015 0.000 2.824 227 T HA 0.446 4.796 4.350 0.000 0.000 0.282 227 T C -0.990 173.704 174.700 -0.010 0.000 0.993 227 T CA -0.735 61.347 62.100 -0.030 0.000 0.967 227 T CB 1.191 70.019 68.868 -0.066 0.000 0.960 227 T HN 0.452 nan 8.240 nan 0.000 0.441 228 E N 1.660 121.861 120.200 0.002 0.000 2.314 228 E HA 0.423 4.773 4.350 0.000 0.000 0.272 228 E C -1.157 175.458 176.600 0.026 0.000 0.884 228 E CA -0.662 55.752 56.400 0.022 0.000 0.753 228 E CB 1.591 31.319 29.700 0.046 0.000 1.213 228 E HN 0.436 nan 8.360 nan 0.000 0.432 229 T N 4.814 119.385 114.554 0.027 0.000 2.728 229 T HA 0.291 4.641 4.350 0.000 0.000 0.296 229 T C 1.223 175.945 174.700 0.035 0.000 0.940 229 T CA -0.197 61.917 62.100 0.024 0.000 1.013 229 T CB 0.354 69.232 68.868 0.017 0.000 0.912 229 T HN 0.440 nan 8.240 nan 0.000 0.484 230 I N 1.805 122.386 120.570 0.017 0.000 2.584 230 I HA 0.217 4.387 4.170 0.000 0.000 0.255 230 I C 1.242 177.267 176.117 -0.152 0.000 1.145 230 I CA 0.357 61.654 61.300 -0.005 0.000 1.462 230 I CB 0.121 38.117 38.000 -0.007 0.000 1.102 230 I HN 0.573 nan 8.210 nan 0.000 0.433 231 A N 0.720 123.403 122.820 -0.229 0.000 2.566 231 A HA 0.630 4.950 4.320 0.000 0.000 0.297 231 A C -1.068 176.471 177.584 -0.075 0.000 1.059 231 A CA -0.672 51.203 52.037 -0.270 0.000 0.691 231 A CB 1.309 19.779 19.000 -0.884 0.000 1.282 231 A HN 0.001 nan 8.150 nan 0.000 0.401 232 K N 0.858 121.288 120.400 0.050 0.000 2.345 232 K HA 0.441 4.762 4.320 0.000 0.000 0.255 232 K C -1.930 174.771 176.600 0.169 0.000 0.934 232 K CA -0.405 55.932 56.287 0.085 0.000 0.801 232 K CB 2.298 34.851 32.500 0.088 0.000 1.137 232 K HN 0.623 nan 8.250 nan 0.000 0.424 233 Y N 3.055 123.349 120.300 -0.011 0.000 2.863 233 Y HA 0.150 4.701 4.550 0.000 0.000 0.348 233 Y C -0.353 175.546 175.900 -0.000 0.000 1.028 233 Y CA -0.626 57.475 58.100 0.002 0.000 1.213 233 Y CB 0.377 38.816 38.460 -0.035 0.000 1.120 233 Y HN 0.580 nan 8.280 nan 0.000 0.598 234 E N 4.219 124.383 120.200 -0.060 0.000 2.436 234 E HA 0.081 4.431 4.350 0.000 0.000 0.262 234 E C 0.108 176.629 176.600 -0.133 0.000 1.063 234 E CA 0.814 57.198 56.400 -0.027 0.000 0.944 234 E CB 0.964 30.705 29.700 0.068 0.000 0.950 234 E HN 0.734 nan 8.360 nan 0.000 0.444 235 I N 0.464 121.015 120.570 -0.033 0.000 4.162 235 I HA -0.071 4.100 4.170 0.000 0.000 0.360 235 I C 0.463 176.609 176.117 0.049 0.000 1.252 235 I CA -0.150 61.138 61.300 -0.020 0.000 1.131 235 I CB 0.063 38.065 38.000 0.004 0.000 2.092 235 I HN 0.437 nan 8.210 nan 0.000 0.713 236 M N 0.729 120.402 119.600 0.121 0.000 6.504 236 M HA -0.214 4.267 4.480 0.000 0.000 0.353 236 M C 0.933 177.295 176.300 0.103 0.000 0.949 236 M CA 1.781 57.208 55.300 0.212 0.000 1.043 236 M CB -1.296 31.538 32.600 0.391 0.000 1.098 236 M HN 0.261 nan 8.290 nan 0.000 0.973 237 D N -0.555 119.887 120.400 0.071 0.000 3.528 237 D HA -0.142 4.498 4.640 0.000 0.000 0.163 237 D C 0.277 176.588 176.300 0.018 0.000 1.069 237 D CA 1.912 55.926 54.000 0.024 0.000 1.082 237 D CB -1.567 39.234 40.800 0.001 0.000 0.538 237 D HN 0.823 nan 8.370 nan 0.000 0.579 246 I N 3.146 123.744 120.570 0.046 0.000 2.307 246 I HA 0.433 4.603 4.170 0.000 0.000 0.289 246 I C -2.615 173.547 176.117 0.075 0.000 1.021 246 I CA -2.342 59.006 61.300 0.080 0.000 1.224 246 I CB 1.252 39.347 38.000 0.157 0.000 1.376 246 I HN -0.033 nan 8.210 nan 0.000 0.470 247 P HA 0.244 nan 4.420 nan 0.000 0.271 247 P C -0.653 176.766 177.300 0.198 0.000 1.233 247 P CA 0.080 63.246 63.100 0.110 0.000 0.789 247 P CB 0.779 32.533 31.700 0.090 0.000 0.951 248 I N 1.508 122.205 120.570 0.212 0.000 2.607 248 I HA 0.386 4.556 4.170 0.000 0.000 0.290 248 I C -0.149 176.005 176.117 0.061 0.000 1.129 248 I CA -0.628 60.809 61.300 0.229 0.000 1.042 248 I CB 2.218 40.358 38.000 0.232 0.000 1.242 248 I HN 0.154 nan 8.210 nan 0.000 0.421 249 R N 5.538 126.038 120.500 0.000 0.000 2.510 249 R HA 0.560 4.900 4.340 0.000 0.000 0.294 249 R C -1.766 174.398 176.300 -0.227 0.000 1.056 249 R CA -0.909 55.123 56.100 -0.114 0.000 0.918 249 R CB 2.769 33.093 30.300 0.041 0.000 1.187 249 R HN 0.314 nan 8.270 nan 0.000 0.437 250 L N 3.680 124.657 121.223 -0.409 0.000 2.356 250 L HA 0.555 4.895 4.340 0.000 0.000 0.277 250 L C -1.481 175.235 176.870 -0.255 0.000 0.996 250 L CA -0.580 54.090 54.840 -0.282 0.000 0.822 250 L CB 1.118 42.909 42.059 -0.446 0.000 1.256 250 L HN 0.379 nan 8.230 nan 0.000 0.413 251 F N 5.621 125.575 119.950 0.007 0.000 2.391 251 F HA 0.355 4.882 4.527 0.000 0.000 0.359 251 F C 1.130 176.986 175.800 0.093 0.000 1.122 251 F CA -0.479 57.533 58.000 0.021 0.000 1.120 251 F CB 0.983 40.005 39.000 0.037 0.000 1.142 251 F HN 0.445 nan 8.300 nan 0.000 0.483 252 L N 2.632 123.917 121.223 0.104 0.000 2.109 252 L HA -0.130 4.210 4.340 0.000 0.000 0.207 252 L C 2.518 179.491 176.870 0.172 0.000 1.086 252 L CA 1.053 55.953 54.840 0.100 0.000 0.760 252 L CB -0.612 41.371 42.059 -0.126 0.000 0.910 252 L HN 0.823 nan 8.230 nan 0.000 0.437 253 A N 0.819 123.714 122.820 0.125 0.000 1.971 253 A HA -0.249 4.071 4.320 0.000 0.000 0.222 253 A C 2.282 179.889 177.584 0.037 0.000 1.182 253 A CA 2.043 54.131 52.037 0.086 0.000 0.649 253 A CB -1.329 17.733 19.000 0.104 0.000 0.818 253 A HN 0.481 nan 8.150 nan 0.000 0.458 254 G N -3.225 105.575 108.800 0.000 0.000 2.679 254 G HA2 0.053 4.013 3.960 0.000 0.000 0.212 254 G HA3 0.053 4.013 3.960 0.000 0.000 0.212 254 G C 1.007 175.626 174.900 -0.469 0.000 1.137 254 G CA 1.023 45.970 45.100 -0.256 0.000 0.787 254 G HN 0.647 nan 8.290 nan 0.000 0.534 255 Y N -1.285 119.024 120.300 0.014 0.000 2.426 255 Y HA 0.218 4.768 4.550 0.000 0.000 0.249 255 Y C 0.772 176.681 175.900 0.015 0.000 1.103 255 Y CA -0.767 57.343 58.100 0.016 0.000 1.256 255 Y CB 0.487 38.953 38.460 0.010 0.000 1.208 255 Y HN 0.220 nan 8.280 nan 0.000 0.519 256 D N 1.171 121.644 120.400 0.122 0.000 2.803 256 D HA -0.136 4.504 4.640 0.000 0.000 0.233 256 D C -2.633 173.721 176.300 0.091 0.000 1.182 256 D CA -0.118 53.929 54.000 0.078 0.000 0.726 256 D CB -0.154 40.683 40.800 0.062 0.000 0.987 256 D HN 0.165 nan 8.370 nan 0.000 0.412 257 P HA 0.275 nan 4.420 nan 0.000 0.277 257 P C -0.083 177.249 177.300 0.053 0.000 1.276 257 P CA -0.508 62.612 63.100 0.033 0.000 0.788 257 P CB 0.648 32.223 31.700 -0.208 0.000 1.114 258 T N -3.641 111.009 114.554 0.160 0.000 2.950 258 T HA 0.632 4.982 4.350 0.000 0.000 0.288 258 T C -2.703 172.089 174.700 0.153 0.000 1.035 258 T CA -2.462 59.759 62.100 0.202 0.000 1.028 258 T CB 0.988 70.079 68.868 0.373 0.000 1.109 258 T HN 0.045 nan 8.240 nan 0.000 0.514 259 P HA 0.271 nan 4.420 nan 0.000 0.272 259 P C -0.250 177.182 177.300 0.221 0.000 1.240 259 P CA -0.336 62.842 63.100 0.130 0.000 0.791 259 P CB 0.130 31.917 31.700 0.144 0.000 0.978 260 T N 2.377 117.053 114.554 0.204 0.000 2.901 260 T HA 0.288 4.638 4.350 0.000 0.000 0.301 260 T C 0.195 174.921 174.700 0.044 0.000 1.012 260 T CA 0.492 62.696 62.100 0.172 0.000 1.135 260 T CB -0.355 68.588 68.868 0.125 0.000 0.936 260 T HN 0.242 nan 8.240 nan 0.000 0.539 261 M N 3.831 123.372 119.600 -0.099 0.000 2.053 261 M HA 0.398 4.878 4.480 0.000 0.000 0.297 261 M C 0.761 176.865 176.300 -0.326 0.000 0.921 261 M CA -0.507 54.666 55.300 -0.212 0.000 0.918 261 M CB 2.122 34.518 32.600 -0.341 0.000 1.499 261 M HN 0.544 nan 8.290 nan 0.000 0.422 262 R N 0.478 120.847 120.500 -0.217 0.000 2.196 262 R HA 0.147 4.487 4.340 0.000 0.000 0.186 262 R C -0.018 176.158 176.300 -0.207 0.000 1.163 262 R CA 0.077 56.049 56.100 -0.212 0.000 1.146 262 R CB 0.399 30.632 30.300 -0.111 0.000 1.113 262 R HN 0.592 nan 8.270 nan 0.000 0.513 263 D N 2.183 122.512 120.400 -0.119 0.000 2.841 263 D HA 0.027 4.667 4.640 0.000 0.000 0.244 263 D C 1.053 177.291 176.300 -0.105 0.000 1.228 263 D CA 0.250 54.203 54.000 -0.079 0.000 0.872 263 D CB 0.664 41.462 40.800 -0.004 0.000 1.082 263 D HN 0.020 nan 8.370 nan 0.000 0.457 264 V N 0.225 119.961 119.914 -0.297 0.000 2.341 264 V HA -0.002 4.118 4.120 0.000 0.000 0.240 264 V C 0.858 176.647 176.094 -0.509 0.000 1.035 264 V CA 0.763 62.704 62.300 -0.597 0.000 1.033 264 V CB -0.183 31.205 31.823 -0.725 0.000 0.678 264 V HN 0.254 nan 8.190 nan 0.000 0.464 265 N N -1.691 116.809 118.700 -0.333 0.000 2.636 265 N HA 0.211 4.951 4.740 0.000 0.000 0.261 265 N C 0.088 175.507 175.510 -0.151 0.000 1.195 265 N CA -0.546 52.380 53.050 -0.207 0.000 0.902 265 N CB 1.274 39.666 38.487 -0.157 0.000 1.627 265 N HN -0.099 nan 8.380 nan 0.000 0.491 266 K N 0.582 120.909 120.400 -0.122 0.000 2.281 266 K HA -0.045 4.275 4.320 0.000 0.000 0.203 266 K C 0.211 176.772 176.600 -0.064 0.000 1.046 266 K CA 1.024 57.259 56.287 -0.087 0.000 0.938 266 K CB 0.076 32.532 32.500 -0.073 0.000 0.737 266 K HN 0.425 nan 8.250 nan 0.000 0.458 267 K N 0.026 120.395 120.400 -0.052 0.000 2.493 267 K HA 0.098 4.418 4.320 0.000 0.000 0.207 267 K C -0.791 175.872 176.600 0.105 0.000 1.033 267 K CA -0.203 56.085 56.287 0.002 0.000 1.161 267 K CB 0.293 32.787 32.500 -0.010 0.000 0.873 267 K HN -0.020 nan 8.250 nan 0.000 0.491 268 F N 0.452 120.327 119.950 -0.125 0.000 2.656 268 F HA 0.215 4.742 4.527 0.000 0.000 0.326 268 F C -1.819 173.887 175.800 -0.156 0.000 1.109 268 F CA -0.866 57.053 58.000 -0.133 0.000 1.086 268 F CB 0.844 39.761 39.000 -0.139 0.000 1.324 268 F HN -0.044 nan 8.300 nan 0.000 0.511 269 S N 3.832 119.203 115.700 -0.549 0.000 2.556 269 S HA 0.906 5.376 4.470 0.000 0.000 0.271 269 S C -2.036 172.301 174.600 -0.438 0.000 1.135 269 S CA -0.859 56.935 58.200 -0.676 0.000 0.858 269 S CB 1.871 64.868 63.200 -0.338 0.000 1.114 269 S HN 0.783 nan 8.310 nan 0.000 0.468 270 V N 2.033 121.675 119.914 -0.454 0.000 2.482 270 V HA 0.635 4.755 4.120 0.000 0.000 0.295 270 V C -0.417 175.516 176.094 -0.268 0.000 1.026 270 V CA -0.524 61.584 62.300 -0.321 0.000 0.856 270 V CB 1.461 33.044 31.823 -0.400 0.000 1.001 270 V HN 0.944 nan 8.190 nan 0.000 0.424 271 R N 3.179 123.521 120.500 -0.262 0.000 2.795 271 R HA 0.716 5.056 4.340 0.000 0.000 0.275 271 R C -1.793 174.232 176.300 -0.458 0.000 0.981 271 R CA -0.819 55.119 56.100 -0.270 0.000 0.917 271 R CB 2.544 32.747 30.300 -0.163 0.000 1.202 271 R HN 0.586 nan 8.270 nan 0.000 0.469 272 Y N 0.728 120.842 120.300 -0.311 0.000 2.446 272 Y HA 0.572 5.122 4.550 0.000 0.000 0.338 272 Y C -0.524 175.065 175.900 -0.517 0.000 1.055 272 Y CA -0.585 57.394 58.100 -0.202 0.000 1.101 272 Y CB 1.379 39.754 38.460 -0.142 0.000 1.221 272 Y HN 0.354 nan 8.280 nan 0.000 0.460 273 F N 1.567 121.568 119.950 0.084 0.000 2.601 273 F HA 0.518 5.045 4.527 0.000 0.000 0.309 273 F C -0.956 174.848 175.800 0.007 0.000 1.089 273 F CA -1.051 56.974 58.000 0.042 0.000 0.940 273 F CB 1.438 40.449 39.000 0.018 0.000 1.273 273 F HN 0.124 nan 8.300 nan 0.000 0.450 274 L N 2.508 123.823 121.223 0.153 0.000 2.275 274 L HA 0.429 4.769 4.340 0.000 0.000 0.288 274 L C -0.675 176.265 176.870 0.116 0.000 1.046 274 L CA -0.455 54.412 54.840 0.045 0.000 0.805 274 L CB 1.289 43.304 42.059 -0.074 0.000 1.193 274 L HN 0.561 nan 8.230 nan 0.000 0.426 275 N N 3.778 122.516 118.700 0.063 0.000 2.483 275 N HA 0.386 5.126 4.740 0.000 0.000 0.267 275 N C -1.219 174.309 175.510 0.030 0.000 0.998 275 N CA -0.340 52.755 53.050 0.075 0.000 0.918 275 N CB 1.246 39.763 38.487 0.050 0.000 1.215 275 N HN 0.474 nan 8.380 nan 0.000 0.500 276 L N 3.522 124.777 121.223 0.055 0.000 2.260 276 L HA 0.488 4.828 4.340 0.000 0.000 0.289 276 L C -0.733 176.175 176.870 0.063 0.000 1.057 276 L CA -0.758 54.080 54.840 -0.004 0.000 0.811 276 L CB 0.993 43.042 42.059 -0.016 0.000 1.184 276 L HN 0.253 nan 8.230 nan 0.000 0.429 277 V N 6.045 125.973 119.914 0.023 0.000 2.409 277 V HA 0.465 4.585 4.120 0.000 0.000 0.291 277 V C -0.124 175.983 176.094 0.022 0.000 1.020 277 V CA -0.505 61.836 62.300 0.067 0.000 0.848 277 V CB 1.831 33.674 31.823 0.034 0.000 0.990 277 V HN 0.511 nan 8.190 nan 0.000 0.430 278 L N 5.590 126.881 121.223 0.114 0.000 2.356 278 L HA 0.797 5.137 4.340 0.000 0.000 0.277 278 L C -0.818 176.197 176.870 0.242 0.000 0.996 278 L CA -0.771 54.136 54.840 0.113 0.000 0.822 278 L CB 2.045 44.155 42.059 0.085 0.000 1.256 278 L HN 0.341 nan 8.230 nan 0.000 0.413 279 V N 0.735 120.749 119.914 0.166 0.000 2.735 279 V HA 0.472 4.592 4.120 0.000 0.000 0.310 279 V C -0.774 175.436 176.094 0.193 0.000 1.061 279 V CA -0.673 61.754 62.300 0.212 0.000 0.913 279 V CB 2.248 34.166 31.823 0.157 0.000 1.005 279 V HN 0.877 nan 8.190 nan 0.000 0.428 280 D N 0.949 121.481 120.400 0.220 0.000 2.449 280 D HA 0.347 4.987 4.640 0.000 0.000 0.250 280 D C 0.668 177.039 176.300 0.119 0.000 1.050 280 D CA -0.775 53.320 54.000 0.160 0.000 1.024 280 D CB 1.083 41.995 40.800 0.186 0.000 1.218 280 D HN 0.481 nan 8.370 nan 0.000 0.566 281 E N -0.632 119.621 120.200 0.087 0.000 2.219 281 E HA -0.206 4.144 4.350 0.000 0.000 0.198 281 E C 0.934 177.572 176.600 0.063 0.000 0.998 281 E CA 1.104 57.543 56.400 0.065 0.000 0.818 281 E CB -0.013 29.715 29.700 0.048 0.000 0.741 281 E HN 0.543 nan 8.360 nan 0.000 0.477 282 E N 0.177 120.422 120.200 0.075 0.000 2.502 282 E HA -0.084 4.266 4.350 0.000 0.000 0.194 282 E C -0.223 176.413 176.600 0.060 0.000 1.062 282 E CA 0.186 56.624 56.400 0.063 0.000 0.867 282 E CB 0.254 29.996 29.700 0.070 0.000 0.888 282 E HN 0.173 nan 8.360 nan 0.000 0.510 283 D N 0.184 120.629 120.400 0.075 0.000 3.077 283 D HA -0.171 4.469 4.640 0.000 0.000 0.212 283 D C -0.113 176.220 176.300 0.055 0.000 1.125 283 D CA 0.738 54.778 54.000 0.066 0.000 0.970 283 D CB -1.004 39.822 40.800 0.043 0.000 1.110 283 D HN 0.252 nan 8.370 nan 0.000 0.419 284 R N 0.493 121.033 120.500 0.066 0.000 2.441 284 R HA 0.450 4.790 4.340 0.000 0.000 0.284 284 R C 0.701 176.972 176.300 -0.048 0.000 1.070 284 R CA -0.176 55.904 56.100 -0.034 0.000 1.047 284 R CB 1.220 31.473 30.300 -0.080 0.000 1.016 284 R HN -0.002 nan 8.270 nan 0.000 0.477 285 R N 2.499 122.898 120.500 -0.167 0.000 2.338 285 R HA 0.255 4.595 4.340 0.000 0.000 0.317 285 R C -1.416 174.769 176.300 -0.192 0.000 0.968 285 R CA -0.492 55.587 56.100 -0.035 0.000 0.849 285 R CB 0.789 31.132 30.300 0.072 0.000 1.128 285 R HN 0.486 nan 8.270 nan 0.000 0.448 286 Y N 5.376 125.730 120.300 0.089 0.000 2.328 286 Y HA 0.386 4.936 4.550 0.000 0.000 0.336 286 Y C -0.504 175.413 175.900 0.028 0.000 0.960 286 Y CA -0.905 57.180 58.100 -0.024 0.000 1.134 286 Y CB 1.110 39.546 38.460 -0.040 0.000 1.166 286 Y HN 0.432 nan 8.280 nan 0.000 0.464 287 F N 0.360 120.368 119.950 0.096 0.000 2.629 287 F HA 0.954 5.481 4.527 0.000 0.000 0.316 287 F C -1.308 174.522 175.800 0.049 0.000 1.081 287 F CA -1.460 56.572 58.000 0.053 0.000 0.954 287 F CB 2.078 41.085 39.000 0.013 0.000 1.337 287 F HN 0.186 nan 8.300 nan 0.000 0.474 288 K N 1.130 121.680 120.400 0.251 0.000 2.542 288 K HA 0.380 4.701 4.320 0.000 0.000 0.259 288 K C -2.041 174.700 176.600 0.235 0.000 0.932 288 K CA -0.451 55.946 56.287 0.184 0.000 0.820 288 K CB 2.324 34.882 32.500 0.097 0.000 1.345 288 K HN 0.924 nan 8.250 nan 0.000 0.432 289 Q N 2.617 122.550 119.800 0.223 0.000 2.356 289 Q HA 0.466 4.806 4.340 0.000 0.000 0.270 289 Q C -1.377 174.776 176.000 0.256 0.000 1.058 289 Q CA -0.619 55.311 55.803 0.211 0.000 0.802 289 Q CB 1.743 30.554 28.738 0.121 0.000 1.303 289 Q HN 0.618 nan 8.270 nan 0.000 0.444 290 Q N 2.144 122.134 119.800 0.317 0.000 2.331 290 Q HA 0.244 4.584 4.340 0.000 0.000 0.272 290 Q C -1.497 174.690 176.000 0.312 0.000 1.062 290 Q CA -0.605 55.391 55.803 0.321 0.000 0.806 290 Q CB 2.803 31.723 28.738 0.304 0.000 1.312 290 Q HN 0.673 nan 8.270 nan 0.000 0.431 291 E N 3.230 123.545 120.200 0.191 0.000 2.331 291 E HA 0.428 4.778 4.350 0.000 0.000 0.272 291 E C -0.875 175.663 176.600 -0.102 0.000 1.036 291 E CA -0.320 55.916 56.400 -0.273 0.000 0.864 291 E CB 0.721 30.113 29.700 -0.513 0.000 1.035 291 E HN 0.536 nan 8.360 nan 0.000 0.408 292 I N 0.846 121.327 120.570 -0.149 0.000 2.828 292 I HA 0.489 4.659 4.170 0.000 0.000 0.302 292 I C -0.827 175.276 176.117 -0.023 0.000 1.101 292 I CA -1.217 60.087 61.300 0.005 0.000 1.031 292 I CB 1.806 39.846 38.000 0.066 0.000 1.231 292 I HN 0.406 nan 8.210 nan 0.000 0.427 293 I N 5.290 125.875 120.570 0.026 0.000 2.321 293 I HA 0.387 4.558 4.170 0.000 0.000 0.291 293 I C -0.487 175.681 176.117 0.085 0.000 0.998 293 I CA -0.570 60.745 61.300 0.026 0.000 1.227 293 I CB 1.509 39.492 38.000 -0.029 0.000 1.368 293 I HN 0.386 nan 8.210 nan 0.000 0.466 294 L N 6.927 128.176 121.223 0.044 0.000 2.309 294 L HA 0.554 4.894 4.340 0.000 0.000 0.282 294 L C -0.694 176.243 176.870 0.110 0.000 1.036 294 L CA -0.589 54.223 54.840 -0.046 0.000 0.806 294 L CB 1.243 43.090 42.059 -0.355 0.000 1.220 294 L HN 0.634 nan 8.230 nan 0.000 0.429 295 W N 2.126 123.398 121.300 -0.046 0.000 3.062 295 W HA 0.564 5.224 4.660 0.000 0.000 0.336 295 W C -1.344 175.229 176.519 0.091 0.000 1.224 295 W CA -1.134 56.234 57.345 0.038 0.000 1.159 295 W CB 1.552 31.048 29.460 0.060 0.000 1.454 295 W HN 0.473 nan 8.180 nan 0.000 0.569 296 R N 2.914 123.587 120.500 0.287 0.000 2.229 296 R HA 0.273 4.613 4.340 0.000 0.000 0.328 296 R C -0.307 176.163 176.300 0.284 0.000 1.009 296 R CA -0.456 55.718 56.100 0.123 0.000 0.864 296 R CB 1.284 31.655 30.300 0.119 0.000 1.085 296 R HN 0.484 nan 8.270 nan 0.000 0.453 297 K N 3.572 123.978 120.400 0.010 0.000 2.172 297 K HA 0.283 4.603 4.320 0.000 0.000 0.276 297 K C -0.664 176.015 176.600 0.131 0.000 1.013 297 K CA -0.323 56.065 56.287 0.167 0.000 0.913 297 K CB 1.438 33.829 32.500 -0.182 0.000 1.055 297 K HN 0.761 nan 8.250 nan 0.000 0.461 298 A N 5.402 128.328 122.820 0.176 0.000 2.507 298 A HA 0.233 4.553 4.320 0.000 0.000 0.235 298 A C -1.987 175.630 177.584 0.055 0.000 1.070 298 A CA -0.819 51.278 52.037 0.101 0.000 0.768 298 A CB -0.601 18.440 19.000 0.068 0.000 1.011 298 A HN 0.634 nan 8.150 nan 0.000 0.502 299 P HA 0.000 nan 4.420 nan 0.000 0.216 299 P CA 0.000 63.117 63.100 0.028 0.000 0.800 299 P CB 0.000 31.721 31.700 0.034 0.000 0.726