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 2x53_1_R DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 0.001 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 I N 2.329 122.888 120.570 -0.018 0.000 2.330 3 I HA 0.400 4.570 4.170 0.001 0.000 0.289 3 I C 0.293 176.372 176.117 -0.063 0.000 1.001 3 I CA -0.751 60.529 61.300 -0.035 0.000 1.193 3 I CB 1.539 39.504 38.000 -0.059 0.000 1.345 3 I HN 0.446 nan 8.210 nan 0.000 0.461 4 K N 6.026 126.386 120.400 -0.066 0.000 2.268 4 K HA 0.331 4.651 4.320 0.001 0.000 0.276 4 K C -0.683 175.656 176.600 -0.435 0.000 1.080 4 K CA -0.396 55.764 56.287 -0.212 0.000 0.910 4 K CB 0.606 33.049 32.500 -0.095 0.000 1.163 4 K HN 0.558 nan 8.250 nan 0.000 0.465 5 N N 1.962 120.362 118.700 -0.501 0.000 2.518 5 N HA 0.243 4.983 4.740 0.001 0.000 0.283 5 N C -0.123 174.998 175.510 -0.649 0.000 1.119 5 N CA -0.214 52.531 53.050 -0.509 0.000 0.983 5 N CB 0.674 38.570 38.487 -0.985 0.000 1.139 5 N HN 0.383 nan 8.380 nan 0.000 0.465 6 F N -0.954 119.057 119.950 0.103 0.000 2.421 6 F HA 0.138 4.665 4.527 0.001 0.000 0.270 6 F C 1.264 176.986 175.800 -0.130 0.000 0.894 6 F CA -0.233 57.780 58.000 0.021 0.000 1.128 6 F CB 0.203 39.191 39.000 -0.020 0.000 1.011 6 F HN 0.272 nan 8.300 nan 0.000 0.788 7 T N 2.685 117.097 114.554 -0.237 0.000 4.099 7 T HA 0.291 4.642 4.350 0.001 0.000 0.223 7 T C -0.789 173.202 174.700 -1.182 0.000 0.968 7 T CA 0.527 62.271 62.100 -0.594 0.000 0.966 7 T CB -1.363 67.169 68.868 -0.559 0.000 1.328 7 T HN -0.086 nan 8.240 nan 0.000 0.783 8 F N -0.596 119.094 119.950 -0.433 0.000 2.894 8 F HA 0.661 5.189 4.527 0.001 0.000 0.332 8 F C -0.595 174.858 175.800 -0.578 0.000 1.192 8 F CA -2.028 55.579 58.000 -0.655 0.000 0.980 8 F CB 1.078 39.671 39.000 -0.679 0.000 1.448 8 F HN -0.015 nan 8.300 nan 0.000 0.514 9 F N 0.133 120.323 119.950 0.400 0.000 2.422 9 F HA 0.525 5.052 4.527 0.001 0.000 0.333 9 F C 0.120 176.151 175.800 0.384 0.000 1.095 9 F CA -1.019 57.181 58.000 0.333 0.000 1.038 9 F CB 1.602 40.721 39.000 0.198 0.000 1.156 9 F HN 0.095 nan 8.300 nan 0.000 0.483 10 S N 3.838 119.789 115.700 0.420 0.000 2.457 10 S HA 0.250 4.720 4.470 0.001 0.000 0.216 10 S C -2.014 172.667 174.600 0.135 0.000 1.392 10 S CA -1.007 57.290 58.200 0.162 0.000 1.102 10 S CB 0.804 64.057 63.200 0.089 0.000 1.114 10 S HN 0.376 nan 8.310 nan 0.000 0.484 11 P HA -0.072 nan 4.420 nan 0.000 0.216 11 P C 0.771 178.086 177.300 0.025 0.000 1.150 11 P CA 1.024 64.159 63.100 0.059 0.000 0.837 11 P CB 0.116 31.845 31.700 0.048 0.000 0.786 12 N N -1.372 117.332 118.700 0.005 0.000 2.314 12 N HA 0.046 4.787 4.740 0.001 0.000 0.200 12 N C -0.017 175.490 175.510 -0.006 0.000 1.135 12 N CA 0.305 53.350 53.050 -0.009 0.000 0.835 12 N CB -0.168 38.302 38.487 -0.028 0.000 0.989 12 N HN -0.075 nan 8.380 nan 0.000 0.478 13 S N -0.856 114.852 115.700 0.013 0.000 3.521 13 S HA -0.154 4.317 4.470 0.001 0.000 0.328 13 S C 1.210 175.814 174.600 0.007 0.000 1.165 13 S CA 1.446 59.662 58.200 0.027 0.000 0.941 13 S CB -1.732 61.486 63.200 0.030 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.890 110.645 114.554 -0.032 0.000 3.029 14 T HA 0.264 4.615 4.350 0.001 0.000 0.256 14 T C 1.098 175.717 174.700 -0.134 0.000 0.914 14 T CA 0.335 62.402 62.100 -0.056 0.000 0.880 14 T CB 0.076 68.912 68.868 -0.054 0.000 1.246 14 T HN 0.177 nan 8.240 nan 0.000 0.523 15 E N 1.818 121.868 120.200 -0.250 0.000 2.021 15 E HA -0.003 4.348 4.350 0.001 0.000 0.200 15 E C -0.378 175.750 176.600 -0.787 0.000 1.015 15 E CA 1.538 57.564 56.400 -0.623 0.000 0.824 15 E CB -0.262 28.926 29.700 -0.852 0.000 0.762 15 E HN 0.634 nan 8.360 nan 0.000 0.454 16 F N 0.640 120.597 119.950 0.011 0.000 2.449 16 F HA 0.342 4.869 4.527 0.001 0.000 0.344 16 F C -2.264 173.570 175.800 0.058 0.000 1.180 16 F CA -2.755 55.237 58.000 -0.014 0.000 1.209 16 F CB 0.718 39.707 39.000 -0.018 0.000 1.440 16 F HN -0.159 nan 8.300 nan 0.000 0.526 17 P HA 0.247 nan 4.420 nan 0.000 0.285 17 P C -0.694 176.815 177.300 0.349 0.000 1.259 17 P CA -0.419 62.805 63.100 0.207 0.000 0.794 17 P CB 2.303 34.083 31.700 0.132 0.000 0.940 18 V N 3.497 123.587 119.914 0.293 0.000 2.357 18 V HA 0.705 4.825 4.120 0.001 0.000 0.284 18 V C 0.322 176.457 176.094 0.068 0.000 1.018 18 V CA -0.209 62.237 62.300 0.244 0.000 0.841 18 V CB 0.857 32.789 31.823 0.181 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.903 112.703 108.800 0.000 0.000 2.535 19 G HA2 0.385 4.345 3.960 0.001 0.000 0.303 19 G HA3 0.385 4.345 3.960 0.001 0.000 0.303 19 G C 1.078 175.945 174.900 -0.054 0.000 1.237 19 G CA 0.185 45.280 45.100 -0.009 0.000 0.986 19 G HN 1.192 nan 8.290 nan 0.000 0.494 20 S N 0.215 115.911 115.700 -0.007 0.000 2.370 20 S HA -0.220 4.250 4.470 0.001 0.000 0.226 20 S C 1.985 176.580 174.600 -0.007 0.000 1.033 20 S CA 1.777 59.987 58.200 0.016 0.000 1.011 20 S CB -0.500 62.728 63.200 0.047 0.000 0.852 20 S HN 0.756 nan 8.310 nan 0.000 0.457 21 N N 2.819 121.504 118.700 -0.026 0.000 2.216 21 N HA -0.121 4.619 4.740 0.001 0.000 0.183 21 N C 1.191 176.629 175.510 -0.120 0.000 1.017 21 N CA 1.577 54.609 53.050 -0.030 0.000 0.861 21 N CB -1.120 37.364 38.487 -0.006 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.428 22 N N 0.719 119.273 118.700 -0.243 0.000 2.142 22 N HA -0.094 4.646 4.740 0.001 0.000 0.186 22 N C 0.924 176.167 175.510 -0.445 0.000 1.023 22 N CA 1.301 54.056 53.050 -0.491 0.000 0.852 22 N CB -0.064 37.847 38.487 -0.960 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.199 119.983 120.400 -0.363 0.000 2.162 23 D HA 0.011 4.652 4.640 0.001 0.000 0.203 23 D C 2.106 178.109 176.300 -0.494 0.000 0.967 23 D CA 0.664 54.367 54.000 -0.495 0.000 0.840 23 D CB -0.553 40.031 40.800 -0.359 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.731 109.440 108.800 -0.151 0.000 2.440 24 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 24 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 24 G C 1.639 176.517 174.900 -0.036 0.000 1.154 24 G CA 0.688 45.802 45.100 0.023 0.000 0.767 24 G HN 0.260 nan 8.290 nan 0.000 0.552 25 K N -0.444 119.897 120.400 -0.098 0.000 2.155 25 K HA 0.072 4.392 4.320 0.001 0.000 0.203 25 K C 2.380 178.904 176.600 -0.126 0.000 1.052 25 K CA 0.789 57.024 56.287 -0.088 0.000 0.948 25 K CB -0.182 32.276 32.500 -0.069 0.000 0.728 25 K HN 0.326 nan 8.250 nan 0.000 0.448 26 L N 0.049 121.133 121.223 -0.232 0.000 1.994 26 L HA -0.187 4.153 4.340 0.001 0.000 0.208 26 L C 1.922 178.690 176.870 -0.170 0.000 1.071 26 L CA 1.722 56.407 54.840 -0.259 0.000 0.745 26 L CB -0.567 41.238 42.059 -0.423 0.000 0.892 26 L HN 0.066 nan 8.230 nan 0.000 0.431 27 Y N -0.354 119.904 120.300 -0.069 0.000 2.207 27 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 27 Y C 2.579 178.438 175.900 -0.070 0.000 1.156 27 Y CA 1.684 59.746 58.100 -0.064 0.000 1.182 27 Y CB -0.910 37.518 38.460 -0.053 0.000 0.979 27 Y HN 0.216 nan 8.280 nan 0.000 0.521 28 M N -1.218 118.412 119.600 0.049 0.000 2.117 28 M HA -0.263 4.218 4.480 0.001 0.000 0.262 28 M C 2.102 178.380 176.300 -0.036 0.000 1.065 28 M CA 1.786 57.063 55.300 -0.037 0.000 1.114 28 M CB -0.373 32.149 32.600 -0.131 0.000 1.361 28 M HN 0.277 nan 8.290 nan 0.000 0.408 29 M N -0.381 119.200 119.600 -0.032 0.000 2.319 29 M HA -0.127 4.353 4.480 0.001 0.000 0.265 29 M C 1.924 178.217 176.300 -0.013 0.000 1.068 29 M CA 1.166 56.450 55.300 -0.027 0.000 1.118 29 M CB -0.177 32.404 32.600 -0.033 0.000 1.395 29 M HN 0.251 nan 8.290 nan 0.000 0.435 30 L N -1.174 120.051 121.223 0.004 0.000 2.005 30 L HA -0.178 4.162 4.340 0.001 0.000 0.207 30 L C 2.589 179.463 176.870 0.008 0.000 1.072 30 L CA 1.500 56.350 54.840 0.016 0.000 0.744 30 L CB -0.831 41.261 42.059 0.056 0.000 0.895 30 L HN 0.239 nan 8.230 nan 0.000 0.433 31 T N -1.074 113.485 114.554 0.009 0.000 3.067 31 T HA 0.098 4.448 4.350 0.001 0.000 0.261 31 T C 1.045 175.736 174.700 -0.015 0.000 1.110 31 T CA 0.754 62.850 62.100 -0.007 0.000 1.113 31 T CB -0.232 68.629 68.868 -0.013 0.000 0.917 31 T HN 0.615 nan 8.240 nan 0.000 0.499 32 G N 2.467 111.257 108.800 -0.018 0.000 2.341 32 G HA2 -0.197 3.763 3.960 0.001 0.000 0.278 32 G HA3 -0.197 3.763 3.960 0.001 0.000 0.278 32 G C -0.154 174.729 174.900 -0.029 0.000 1.111 32 G CA 0.410 45.497 45.100 -0.022 0.000 0.982 32 G HN 0.800 nan 8.290 nan 0.000 0.502 33 M N -1.050 118.523 119.600 -0.046 0.000 2.662 33 M HA 0.873 5.354 4.480 0.001 0.000 0.310 33 M C -0.184 176.055 176.300 -0.101 0.000 1.204 33 M CA -0.916 54.349 55.300 -0.059 0.000 0.891 33 M CB 1.861 34.425 32.600 -0.061 0.000 1.732 33 M HN 0.130 nan 8.290 nan 0.000 0.467 34 D N 0.240 120.588 120.400 -0.087 0.000 2.627 34 D HA 0.264 4.904 4.640 0.001 0.000 0.259 34 D C -0.103 176.104 176.300 -0.154 0.000 1.164 34 D CA -0.379 53.554 54.000 -0.110 0.000 1.087 34 D CB 0.154 40.961 40.800 0.013 0.000 1.217 34 D HN 0.691 nan 8.370 nan 0.000 0.630 35 Y N -1.043 119.279 120.300 0.037 0.000 2.529 35 Y HA 0.217 4.767 4.550 0.001 0.000 0.290 35 Y C 1.946 177.878 175.900 0.054 0.000 1.177 35 Y CA 0.159 58.287 58.100 0.046 0.000 1.305 35 Y CB 0.122 38.606 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.373 119.220 120.500 0.154 0.000 2.265 36 R HA 0.115 4.455 4.340 0.001 0.000 0.194 36 R C 0.756 177.111 176.300 0.090 0.000 0.931 36 R CA 0.452 56.623 56.100 0.118 0.000 1.032 36 R CB 0.389 30.745 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.723 115.314 114.554 0.062 0.000 2.940 37 T HA 0.570 4.920 4.350 0.001 0.000 0.288 37 T C -0.821 173.896 174.700 0.029 0.000 1.045 37 T CA -0.797 61.329 62.100 0.042 0.000 1.018 37 T CB 1.162 70.042 68.868 0.021 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.156 120.424 120.570 0.017 0.000 3.264 38 I HA 0.720 4.890 4.170 0.001 0.000 0.315 38 I C -1.359 174.728 176.117 -0.049 0.000 1.154 38 I CA -1.402 59.888 61.300 -0.018 0.000 0.962 38 I CB 1.938 39.927 38.000 -0.017 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.753 123.197 120.500 -0.092 0.000 2.388 39 R HA 0.512 4.853 4.340 0.001 0.000 0.314 39 R C -0.741 175.463 176.300 -0.160 0.000 0.959 39 R CA -0.542 55.498 56.100 -0.100 0.000 0.851 39 R CB 1.547 31.799 30.300 -0.080 0.000 1.168 39 R HN 0.670 nan 8.270 nan 0.000 0.472 40 R N 2.460 122.867 120.500 -0.155 0.000 2.621 40 R HA 0.441 4.781 4.340 0.001 0.000 0.292 40 R C -1.285 174.879 176.300 -0.228 0.000 0.969 40 R CA -0.735 55.239 56.100 -0.210 0.000 0.887 40 R CB 1.820 32.022 30.300 -0.163 0.000 1.180 40 R HN 0.372 nan 8.270 nan 0.000 0.450 41 K N 2.395 122.596 120.400 -0.331 0.000 2.535 41 K HA 0.281 4.601 4.320 0.001 0.000 0.250 41 K C -1.643 174.551 176.600 -0.678 0.000 0.948 41 K CA -0.428 55.532 56.287 -0.545 0.000 0.796 41 K CB 1.464 33.491 32.500 -0.787 0.000 1.216 41 K HN 0.477 nan 8.250 nan 0.000 0.432 42 D N 4.751 124.854 120.400 -0.495 0.000 2.396 42 D HA 0.083 4.723 4.640 0.001 0.000 0.225 42 D C 0.161 176.251 176.300 -0.351 0.000 1.121 42 D CA -0.100 53.714 54.000 -0.311 0.000 0.853 42 D CB 0.506 41.249 40.800 -0.095 0.000 1.043 42 D HN 0.629 nan 8.370 nan 0.000 0.500 43 W N 1.827 123.139 121.300 0.020 0.000 2.518 43 W HA -0.088 4.572 4.660 0.001 0.000 0.273 43 W C 1.075 177.605 176.519 0.018 0.000 1.247 43 W CA -0.045 57.309 57.345 0.015 0.000 1.288 43 W CB 0.243 29.711 29.460 0.013 0.000 1.107 43 W HN 0.220 nan 8.180 nan 0.000 0.586 44 S N -1.107 114.707 115.700 0.190 0.000 2.619 44 S HA 0.484 4.955 4.470 0.001 0.000 0.280 44 S C -0.454 174.192 174.600 0.077 0.000 1.150 44 S CA -0.977 57.294 58.200 0.119 0.000 0.978 44 S CB 1.488 64.762 63.200 0.123 0.000 1.041 44 S HN -0.101 nan 8.310 nan 0.000 0.485 45 S N 4.093 119.818 115.700 0.042 0.000 2.563 45 S HA 0.232 4.703 4.470 0.001 0.000 0.294 45 S C -2.251 172.353 174.600 0.007 0.000 1.279 45 S CA -0.181 58.030 58.200 0.018 0.000 1.069 45 S CB -0.412 62.789 63.200 0.001 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.248 nan 4.420 nan 0.000 0.276 46 P C -0.649 176.578 177.300 -0.122 0.000 1.230 46 P CA -0.360 62.676 63.100 -0.107 0.000 0.776 46 P CB 0.352 31.870 31.700 -0.303 0.000 0.888 47 L N 3.608 124.770 121.223 -0.103 0.000 2.397 47 L HA 0.279 4.619 4.340 0.001 0.000 0.271 47 L C 0.754 177.559 176.870 -0.107 0.000 1.148 47 L CA -0.084 54.708 54.840 -0.080 0.000 0.825 47 L CB 0.246 42.278 42.059 -0.045 0.000 1.117 47 L HN 0.314 nan 8.230 nan 0.000 0.456 48 N N 1.368 120.019 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.031 4.740 0.001 0.000 0.261 48 N C -1.050 174.429 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.638 53.050 -0.079 0.000 0.930 48 N CB 1.939 40.379 38.487 -0.078 0.000 1.172 48 N HN 0.480 nan 8.380 nan 0.000 0.499 49 T N 1.225 115.751 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.918 4.350 0.001 0.000 0.343 49 T C 0.860 175.545 174.700 -0.026 0.000 1.146 49 T CA -0.135 61.947 62.100 -0.030 0.000 1.016 49 T CB 1.025 69.880 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.459 126.264 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 0.001 0.000 0.321 50 A C 0.694 178.264 177.584 -0.024 0.000 1.849 50 A CA 0.944 52.968 52.037 -0.021 0.000 0.713 50 A CB -1.488 17.503 19.000 -0.014 0.000 1.360 50 A HN 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.444 122.657 121.223 -0.018 0.000 2.998 51 L HA 0.305 4.645 4.340 0.001 0.000 0.234 51 L C -0.033 176.828 176.870 -0.015 0.000 1.350 51 L CA -0.092 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.737 41.316 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.150 118.536 118.700 -0.024 0.000 2.331 52 N HA 0.352 5.093 4.740 0.001 0.000 0.280 52 N C -1.548 173.931 175.510 -0.053 0.000 1.155 52 N CA -0.331 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.527 42.007 38.487 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.831 121.705 119.914 -0.068 0.000 2.409 53 V HA 0.283 4.404 4.120 0.001 0.000 0.290 53 V C -0.712 175.268 176.094 -0.189 0.000 1.017 53 V CA -0.434 61.765 62.300 -0.169 0.000 0.841 53 V CB 1.389 33.066 31.823 -0.243 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.555 125.250 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.701 4.340 0.001 0.000 0.257 54 Q C -1.603 174.318 176.000 -0.132 0.000 0.957 54 Q CA -0.631 55.124 55.803 -0.079 0.000 0.923 54 Q CB 1.014 29.740 28.738 -0.020 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.234 123.573 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 0.001 0.000 0.351 55 Y C 1.821 177.759 175.900 0.063 0.000 1.042 55 Y CA 0.061 58.203 58.100 0.071 0.000 1.333 55 Y CB 0.675 39.195 38.460 0.099 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.051 113.592 114.554 0.147 0.000 2.607 56 T HA -0.231 4.119 4.350 0.001 0.000 0.267 56 T C 0.661 175.446 174.700 0.142 0.000 1.049 56 T CA 1.688 63.857 62.100 0.116 0.000 1.162 56 T CB -0.136 68.779 68.868 0.079 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.867 119.676 118.700 0.181 0.000 2.793 57 N HA 0.279 5.019 4.740 0.001 0.000 0.251 57 N C -2.105 173.572 175.510 0.278 0.000 1.308 57 N CA -0.321 52.865 53.050 0.226 0.000 0.781 57 N CB 1.404 40.032 38.487 0.234 0.000 1.439 57 N HN 0.280 nan 8.380 nan 0.000 0.562 58 T N 1.126 115.794 114.554 0.191 0.000 2.890 58 T HA 0.441 4.791 4.350 0.001 0.000 0.295 58 T C -0.595 174.075 174.700 -0.049 0.000 0.993 58 T CA -0.441 61.689 62.100 0.050 0.000 0.979 58 T CB 1.032 69.919 68.868 0.031 0.000 0.967 58 T HN 0.223 nan 8.240 nan 0.000 0.441 59 S N 3.212 118.891 115.700 -0.035 0.000 2.480 59 S HA 0.663 5.133 4.470 0.001 0.000 0.286 59 S C -0.176 174.168 174.600 -0.427 0.000 1.180 59 S CA -0.671 57.421 58.200 -0.179 0.000 1.075 59 S CB 0.342 63.712 63.200 0.284 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.976 123.041 120.570 -0.842 0.000 2.582 60 I HA 0.453 4.624 4.170 0.001 0.000 0.292 60 I C -0.985 174.548 176.117 -0.973 0.000 1.066 60 I CA -0.601 60.136 61.300 -0.940 0.000 1.053 60 I CB 1.879 39.176 38.000 -1.171 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.488 125.780 120.570 -0.462 0.000 2.388 61 I HA 0.517 4.687 4.170 0.001 0.000 0.281 61 I C 0.040 176.080 176.117 -0.128 0.000 1.046 61 I CA -0.303 60.865 61.300 -0.220 0.000 1.187 61 I CB 1.233 39.192 38.000 -0.068 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.289 127.100 122.820 -0.015 0.000 2.273 62 A HA 0.673 4.994 4.320 0.001 0.000 0.315 62 A C 0.954 178.625 177.584 0.145 0.000 1.256 62 A CA -0.068 52.035 52.037 0.110 0.000 0.851 62 A CB 0.751 19.903 19.000 0.253 0.000 1.172 62 A HN 1.062 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.260 108.800 0.069 0.000 2.249 63 G HA2 0.144 4.104 3.960 0.001 0.000 0.273 63 G HA3 0.144 4.104 3.960 0.001 0.000 0.273 63 G C 1.519 176.422 174.900 0.006 0.000 1.036 63 G CA 1.116 46.224 45.100 0.013 0.000 0.824 63 G HN 2.774 nan 8.290 nan 0.000 0.504 64 G N -1.750 107.057 108.800 0.012 0.000 2.162 64 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 64 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 64 G C 0.390 175.400 174.900 0.183 0.000 0.976 64 G CA 0.781 45.938 45.100 0.094 0.000 0.655 64 G HN 1.105 nan 8.290 nan 0.000 0.533 65 R N -0.286 120.316 120.500 0.169 0.000 2.265 65 R HA 0.461 4.801 4.340 0.001 0.000 0.328 65 R C -0.625 175.806 176.300 0.218 0.000 0.969 65 R CA -0.972 55.260 56.100 0.220 0.000 0.832 65 R CB 0.952 31.390 30.300 0.229 0.000 1.139 65 R HN 0.309 nan 8.270 nan 0.000 0.457 66 Y N 4.635 124.957 120.300 0.037 0.000 2.304 66 Y HA 0.424 4.975 4.550 0.001 0.000 0.328 66 Y C -0.777 175.162 175.900 0.065 0.000 1.123 66 Y CA -0.649 57.398 58.100 -0.088 0.000 1.218 66 Y CB 0.596 38.965 38.460 -0.150 0.000 1.207 66 Y HN 0.545 nan 8.280 nan 0.000 0.495 67 F N 2.062 121.610 119.950 -0.669 0.000 2.641 67 F HA 0.590 5.118 4.527 0.001 0.000 0.308 67 F C -1.593 173.827 175.800 -0.634 0.000 1.105 67 F CA -1.260 56.432 58.000 -0.514 0.000 0.964 67 F CB 1.241 40.091 39.000 -0.251 0.000 1.294 67 F HN 0.381 nan 8.300 nan 0.000 0.442 68 E N 3.039 123.104 120.200 -0.225 0.000 2.179 68 E HA 0.560 4.910 4.350 0.001 0.000 0.275 68 E C -1.291 175.314 176.600 0.009 0.000 0.945 68 E CA -0.957 55.352 56.400 -0.151 0.000 0.792 68 E CB 2.586 32.247 29.700 -0.065 0.000 1.125 68 E HN 0.632 nan 8.360 nan 0.000 0.397 69 L N 4.525 125.757 121.223 0.015 0.000 2.264 69 L HA 0.359 4.699 4.340 0.001 0.000 0.287 69 L C -0.710 176.220 176.870 0.099 0.000 1.039 69 L CA -0.413 54.465 54.840 0.064 0.000 0.829 69 L CB 0.274 42.353 42.059 0.033 0.000 1.211 69 L HN 0.364 nan 8.230 nan 0.000 0.427 70 L N 4.524 125.799 121.223 0.088 0.000 2.313 70 L HA 0.354 4.695 4.340 0.001 0.000 0.273 70 L C -0.008 176.913 176.870 0.086 0.000 1.028 70 L CA -0.466 54.425 54.840 0.085 0.000 0.871 70 L CB 0.585 42.680 42.059 0.059 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.086 119.847 118.700 0.103 0.000 2.740 71 N HA -0.227 4.513 4.740 0.001 0.000 0.248 71 N C -0.292 175.276 175.510 0.097 0.000 1.062 71 N CA 0.565 53.669 53.050 0.090 0.000 0.704 71 N CB -0.811 37.712 38.487 0.060 0.000 0.968 71 N HN 0.589 nan 8.380 nan 0.000 0.547 72 E N 0.516 120.802 120.200 0.143 0.000 2.130 72 E HA 0.292 4.643 4.350 0.001 0.000 0.284 72 E C -0.679 176.035 176.600 0.189 0.000 1.018 72 E CA -0.343 56.148 56.400 0.152 0.000 0.817 72 E CB 0.633 30.428 29.700 0.159 0.000 1.078 72 E HN 0.192 nan 8.360 nan 0.000 0.396 73 T N 3.444 118.072 114.554 0.123 0.000 2.806 73 T HA 0.415 4.765 4.350 0.001 0.000 0.290 73 T C -0.422 174.348 174.700 0.116 0.000 0.966 73 T CA -0.684 61.474 62.100 0.096 0.000 1.060 73 T CB 1.072 69.969 68.868 0.049 0.000 0.927 73 T HN 0.226 nan 8.240 nan 0.000 0.485 74 V N 2.573 122.559 119.914 0.120 0.000 2.384 74 V HA 0.620 4.740 4.120 0.001 0.000 0.287 74 V C 0.490 176.623 176.094 0.065 0.000 1.020 74 V CA -1.230 61.144 62.300 0.125 0.000 0.850 74 V CB 1.235 33.185 31.823 0.213 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.372 129.225 122.820 0.054 0.000 2.440 75 A HA 0.682 5.003 4.320 0.001 0.000 0.251 75 A C -0.434 177.168 177.584 0.030 0.000 1.089 75 A CA 0.037 52.094 52.037 0.034 0.000 0.779 75 A CB 0.051 19.070 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.682 122.914 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 0.001 0.000 0.269 76 L C 0.454 177.329 176.870 0.008 0.000 1.010 76 L CA -0.730 54.115 54.840 0.008 0.000 0.818 76 L CB 1.794 43.847 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.627 121.032 120.400 0.009 0.000 2.205 77 K HA 0.389 4.709 4.320 0.001 0.000 0.279 77 K C 0.052 176.653 176.600 0.002 0.000 1.027 77 K CA -0.447 55.846 56.287 0.011 0.000 0.932 77 K CB 1.253 33.765 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.893 111.694 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.997 3.960 0.001 0.000 0.254 78 G HA3 0.036 3.997 3.960 0.001 0.000 0.254 78 G C -0.263 174.635 174.900 -0.002 0.000 1.277 78 G CA 0.077 45.175 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.592 119.804 120.400 -0.007 0.000 2.697 79 D HA -0.173 4.468 4.640 0.001 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.548 55.544 54.000 -0.007 0.000 0.666 79 D CB -0.913 39.884 40.800 -0.004 0.000 1.037 79 D HN 0.573 nan 8.370 nan 0.000 0.423 80 S N -0.806 114.890 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.081 4.470 0.001 0.000 0.270 80 S C -0.986 173.602 174.600 -0.020 0.000 1.155 80 S CA -0.695 57.505 58.200 0.000 0.000 0.827 80 S CB 1.780 64.990 63.200 0.016 0.000 1.130 80 S HN 0.163 nan 8.310 nan 0.000 0.467 81 V N 4.792 124.696 119.914 -0.018 0.000 2.284 81 V HA 0.362 4.482 4.120 0.001 0.000 0.260 81 V C 0.228 176.254 176.094 -0.113 0.000 1.084 81 V CA -0.769 61.476 62.300 -0.093 0.000 0.894 81 V CB -0.092 31.676 31.823 -0.093 0.000 1.119 81 V HN 0.701 nan 8.190 nan 0.000 0.484 82 N N 3.287 121.908 118.700 -0.132 0.000 2.525 82 N HA 0.303 5.043 4.740 0.001 0.000 0.271 82 N C -1.029 174.341 175.510 -0.233 0.000 1.194 82 N CA -0.017 52.991 53.050 -0.069 0.000 0.964 82 N CB 1.317 39.781 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.559 121.842 120.300 -0.028 0.000 2.338 83 Y HA 0.328 4.878 4.550 0.001 0.000 0.328 83 Y C 0.169 175.955 175.900 -0.190 0.000 0.965 83 Y CA -0.913 57.115 58.100 -0.120 0.000 1.208 83 Y CB 0.969 39.417 38.460 -0.020 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.352 124.760 120.570 -0.270 0.000 2.379 84 I HA 0.143 4.314 4.170 0.001 0.000 0.290 84 I C -0.097 175.695 176.117 -0.542 0.000 1.063 84 I CA -0.345 60.740 61.300 -0.359 0.000 1.351 84 I CB -0.442 37.270 38.000 -0.480 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.718 119.070 -0.023 0.000 2.529 85 H HA 0.678 5.234 4.556 0.001 0.000 0.348 85 H C -0.020 175.488 175.328 0.299 0.000 1.152 85 H CA -0.606 55.526 56.048 0.141 0.000 1.202 85 H CB 1.812 31.632 29.762 0.097 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.948 126.057 122.820 0.481 0.000 2.249 86 A HA 0.322 4.643 4.320 0.001 0.000 0.314 86 A C -0.600 177.082 177.584 0.165 0.000 1.290 86 A CA -0.895 51.322 52.037 0.300 0.000 0.893 86 A CB -0.043 19.141 19.000 0.307 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.830 121.565 118.700 0.058 0.000 2.469 87 N HA 0.393 5.133 4.740 0.001 0.000 0.253 87 N C -1.070 174.410 175.510 -0.050 0.000 0.970 87 N CA -0.022 53.040 53.050 0.019 0.000 0.940 87 N CB 1.549 40.045 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.159 121.714 120.570 -0.025 0.000 2.330 88 I HA 0.148 4.318 4.170 0.001 0.000 0.286 88 I C -0.220 175.884 176.117 -0.021 0.000 1.025 88 I CA -0.562 60.712 61.300 -0.043 0.000 1.197 88 I CB 0.968 38.964 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.493 126.874 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 0.001 0.000 0.240 89 D C 0.760 177.049 176.300 -0.019 0.000 1.094 89 D CA -0.392 53.594 54.000 -0.022 0.000 0.868 89 D CB 1.278 42.065 40.800 -0.023 0.000 1.062 89 D HN 0.399 nan 8.370 nan 0.000 0.530 90 L N 2.211 123.429 121.223 -0.008 0.000 2.265 90 L HA -0.096 4.245 4.340 0.001 0.000 0.215 90 L C 2.426 179.294 176.870 -0.002 0.000 1.117 90 L CA 1.427 56.267 54.840 -0.001 0.000 0.782 90 L CB -0.637 41.427 42.059 0.009 0.000 0.914 90 L HN 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.369 111.182 114.554 -0.006 0.000 2.867 91 T HA -0.155 4.195 4.350 0.001 0.000 0.268 91 T C 1.146 175.843 174.700 -0.006 0.000 1.057 91 T CA 0.518 62.616 62.100 -0.005 0.000 1.136 91 T CB -0.217 68.648 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.028 122.822 119.800 -0.010 0.000 2.664 92 Q HA 0.183 4.523 4.340 0.001 0.000 0.223 92 Q C 1.471 177.465 176.000 -0.011 0.000 1.298 92 Q CA 0.372 56.168 55.803 -0.012 0.000 0.965 92 Q CB 0.222 28.948 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -2.013 112.538 114.554 -0.004 0.000 2.833 93 T HA -0.163 4.187 4.350 0.001 0.000 0.269 93 T C 1.665 176.364 174.700 -0.001 0.000 1.054 93 T CA 1.187 63.288 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.271 125.089 122.820 -0.004 0.000 1.874 94 A HA 0.164 4.484 4.320 0.001 0.000 0.214 94 A C 1.407 178.984 177.584 -0.012 0.000 1.189 94 A CA 0.516 52.551 52.037 -0.004 0.000 0.615 94 A CB -0.033 18.966 19.000 -0.003 0.000 0.830 94 A HN 0.566 nan 8.150 nan 0.000 0.443 95 N N -0.108 118.580 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.937 4.740 0.001 0.000 0.252 95 N C -2.442 173.036 175.510 -0.053 0.000 1.269 95 N CA -0.962 52.066 53.050 -0.037 0.000 0.799 95 N CB 1.687 40.154 38.487 -0.032 0.000 1.173 95 N HN 0.229 nan 8.380 nan 0.000 0.516 96 P HA -0.031 nan 4.420 nan 0.000 0.217 96 P C 0.556 177.780 177.300 -0.127 0.000 1.151 96 P CA 0.706 63.763 63.100 -0.072 0.000 0.828 96 P CB 0.633 32.301 31.700 -0.052 0.000 0.788 97 V N 1.611 121.398 119.914 -0.211 0.000 2.432 97 V HA 0.349 4.469 4.120 0.001 0.000 0.275 97 V C 0.525 176.476 176.094 -0.238 0.000 1.043 97 V CA -0.221 61.867 62.300 -0.354 0.000 0.925 97 V CB 0.959 32.299 31.823 -0.806 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.349 120.945 115.700 -0.172 0.000 2.549 98 S HA 0.833 5.304 4.470 0.001 0.000 0.280 98 S C -1.100 173.485 174.600 -0.025 0.000 1.109 98 S CA -0.896 57.257 58.200 -0.078 0.000 0.905 98 S CB 1.719 64.895 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.182 123.424 121.223 0.032 0.000 2.334 99 L HA 0.838 5.178 4.340 0.001 0.000 0.272 99 L C -0.171 176.765 176.870 0.111 0.000 1.020 99 L CA -0.575 54.332 54.840 0.112 0.000 0.812 99 L CB 2.140 44.294 42.059 0.159 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.698 116.486 115.700 0.146 0.000 2.543 100 S HA 0.765 5.235 4.470 0.001 0.000 0.271 100 S C -0.912 173.783 174.600 0.158 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.864 65.120 63.200 0.094 0.000 1.096 100 S HN 0.720 nan 8.310 nan 0.000 0.471 101 A N 2.441 125.334 122.820 0.122 0.000 2.253 101 A HA 0.689 5.009 4.320 0.001 0.000 0.316 101 A C -0.014 177.654 177.584 0.140 0.000 1.327 101 A CA -0.527 51.582 52.037 0.120 0.000 0.917 101 A CB 0.058 19.101 19.000 0.071 0.000 1.162 101 A HN 0.835 nan 8.150 nan 0.000 0.535 102 E N 0.888 121.224 120.200 0.227 0.000 2.235 102 E HA 0.379 4.729 4.350 0.001 0.000 0.265 102 E C 1.115 177.854 176.600 0.232 0.000 0.940 102 E CA -0.069 56.442 56.400 0.185 0.000 0.819 102 E CB 1.376 31.146 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.075 113.565 114.554 0.143 0.000 2.708 103 T HA -0.040 4.310 4.350 0.001 0.000 0.266 103 T C 0.812 175.624 174.700 0.187 0.000 1.037 103 T CA 0.799 62.988 62.100 0.148 0.000 1.146 103 T CB 0.032 68.941 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.602 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 0.001 0.000 0.296 104 A C -0.452 176.798 177.584 -0.557 0.000 1.147 104 A CA -0.892 50.930 52.037 -0.358 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.201 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.736 119.913 118.700 -0.871 0.000 2.400 105 N HA 0.017 4.758 4.740 0.001 0.000 0.267 105 N C -0.837 174.629 175.510 -0.074 0.000 1.208 105 N CA 0.122 52.948 53.050 -0.373 0.000 0.951 105 N CB -0.060 38.221 38.487 -0.343 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.869 120.578 118.700 0.014 0.000 2.671 106 N HA 0.040 4.780 4.740 0.001 0.000 0.303 106 N C -0.723 174.747 175.510 -0.067 0.000 1.351 106 N CA -0.107 52.855 53.050 -0.147 0.000 0.991 106 N CB 0.357 38.659 38.487 -0.310 0.000 1.307 106 N HN 0.234 nan 8.380 nan 0.000 0.512 107 S N 1.575 117.333 115.700 0.095 0.000 2.430 107 S HA 0.021 4.492 4.470 0.001 0.000 0.282 107 S C 1.469 176.103 174.600 0.057 0.000 1.186 107 S CA -0.596 57.678 58.200 0.124 0.000 1.060 107 S CB 0.389 63.675 63.200 0.143 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.990 121.716 118.700 0.043 0.000 2.368 108 N HA 0.085 4.826 4.740 0.001 0.000 0.176 108 N C 1.121 176.649 175.510 0.030 0.000 1.021 108 N CA 0.740 53.800 53.050 0.017 0.000 0.888 108 N CB -0.644 37.837 38.487 -0.009 0.000 0.995 108 N HN 0.729 nan 8.380 nan 0.000 0.437 109 G N -0.252 108.588 108.800 0.066 0.000 2.246 109 G HA2 -0.237 3.724 3.960 0.001 0.000 0.273 109 G HA3 -0.237 3.724 3.960 0.001 0.000 0.273 109 G C -0.380 174.506 174.900 -0.023 0.000 1.055 109 G CA 0.283 45.443 45.100 0.099 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.898 120.757 119.914 -0.091 0.000 2.521 110 V HA 0.161 4.281 4.120 0.001 0.000 0.286 110 V C 0.876 176.645 176.094 -0.543 0.000 1.034 110 V CA -0.184 61.989 62.300 -0.211 0.000 1.045 110 V CB 1.488 33.240 31.823 -0.117 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.823 124.829 120.400 -0.657 0.000 2.367 111 D HA 0.093 4.734 4.640 0.001 0.000 0.255 111 D C 1.047 177.075 176.300 -0.453 0.000 1.300 111 D CA -0.074 53.341 54.000 -0.975 0.000 0.959 111 D CB 0.714 41.221 40.800 -0.488 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.980 121.346 120.570 -0.340 0.000 2.703 112 I HA -0.008 4.163 4.170 0.001 0.000 0.259 112 I C 1.457 177.588 176.117 0.022 0.000 1.151 112 I CA 0.017 61.277 61.300 -0.066 0.000 1.470 112 I CB -0.089 37.921 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.894 120.661 118.700 0.111 0.000 2.331 113 N HA -0.082 4.658 4.740 0.001 0.000 0.180 113 N C 1.198 176.743 175.510 0.059 0.000 1.019 113 N CA 1.134 54.251 53.050 0.112 0.000 0.881 113 N CB -0.251 38.340 38.487 0.174 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.203 118.520 118.700 0.038 0.000 2.591 114 N HA 0.054 4.794 4.740 0.001 0.000 0.200 114 N C 1.094 176.603 175.510 -0.002 0.000 1.040 114 N CA 0.426 53.489 53.050 0.021 0.000 0.911 114 N CB 0.429 38.933 38.487 0.028 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.481 109.260 108.800 -0.034 0.000 2.820 115 G HA2 0.457 4.417 3.960 0.001 0.000 0.291 115 G HA3 0.457 4.417 3.960 0.001 0.000 0.291 115 G C -0.272 174.603 174.900 -0.043 0.000 1.323 115 G CA -0.261 44.817 45.100 -0.038 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.808 113.870 115.700 -0.037 0.000 2.669 116 S HA 0.845 5.315 4.470 0.001 0.000 0.270 116 S C 0.438 175.010 174.600 -0.046 0.000 1.225 116 S CA 0.313 58.494 58.200 -0.032 0.000 0.991 116 S CB 1.233 64.421 63.200 -0.021 0.000 0.987 116 S HN 2.469 nan 8.310 nan 0.000 0.552 117 G N -1.075 107.703 108.800 -0.037 0.000 2.371 117 G HA2 0.223 4.183 3.960 0.001 0.000 0.663 117 G HA3 0.223 4.183 3.960 0.001 0.000 0.663 117 G C -1.455 173.425 174.900 -0.034 0.000 1.311 117 G CA -0.494 44.583 45.100 -0.040 0.000 0.985 117 G HN 1.419 nan 8.290 nan 0.000 0.566 118 V N 0.522 120.418 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.743 4.120 0.001 0.000 0.283 118 V C 0.260 176.347 176.094 -0.012 0.000 1.023 118 V CA -0.698 61.591 62.300 -0.019 0.000 0.857 118 V CB 1.334 33.145 31.823 -0.019 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.289 127.518 121.223 0.011 0.000 2.260 119 L HA 0.478 4.818 4.340 0.001 0.000 0.289 119 L C -0.042 176.871 176.870 0.072 0.000 1.057 119 L CA 0.284 55.152 54.840 0.047 0.000 0.811 119 L CB 0.408 42.527 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.593 125.039 120.400 0.077 0.000 2.274 120 K HA 0.712 5.032 4.320 0.001 0.000 0.262 120 K C -1.591 175.127 176.600 0.197 0.000 0.961 120 K CA -0.732 55.621 56.287 0.109 0.000 0.833 120 K CB 2.489 34.992 32.500 0.004 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.592 123.691 119.914 0.309 0.000 2.697 121 V HA 0.172 4.293 4.120 0.001 0.000 0.300 121 V C -1.102 175.181 176.094 0.315 0.000 1.115 121 V CA -0.831 61.653 62.300 0.306 0.000 0.912 121 V CB 1.452 33.409 31.823 0.223 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.949 126.331 119.300 0.137 0.000 2.593 122 C HA 0.571 5.031 4.460 0.001 0.000 0.409 122 C C 1.177 176.192 174.990 0.042 0.000 1.304 122 C CA 0.383 59.273 59.018 -0.213 0.000 2.007 122 C CB -0.376 27.160 27.740 -0.341 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.241 121.137 119.950 -0.090 0.000 2.784 123 F HA 0.499 5.026 4.527 0.001 0.000 0.316 123 F C -0.041 175.735 175.800 -0.039 0.000 1.026 123 F CA -0.355 57.613 58.000 -0.053 0.000 1.188 123 F CB -0.018 38.945 39.000 -0.062 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.916 121.002 120.400 -0.524 0.000 2.964 124 D HA 0.515 5.156 4.640 0.001 0.000 0.234 124 D C -1.223 174.887 176.300 -0.316 0.000 1.223 124 D CA -0.231 53.583 54.000 -0.309 0.000 0.889 124 D CB 2.456 43.123 40.800 -0.222 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.491 122.919 120.570 -0.238 0.000 2.330 125 I HA 0.401 4.571 4.170 0.001 0.000 0.289 125 I C -0.492 175.466 176.117 -0.264 0.000 1.001 125 I CA -0.966 60.124 61.300 -0.350 0.000 1.193 125 I CB 1.708 39.471 38.000 -0.395 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.039 124.796 119.914 -0.262 0.000 2.334 126 V HA 0.301 4.421 4.120 0.001 0.000 0.281 126 V C 0.187 176.180 176.094 -0.167 0.000 1.016 126 V CA -0.451 61.745 62.300 -0.173 0.000 0.832 126 V CB 1.392 33.139 31.823 -0.126 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.213 118.686 114.554 -0.136 0.000 2.743 127 T HA 0.514 4.865 4.350 0.001 0.000 0.293 127 T C 0.377 175.033 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.106 0.000 1.030 127 T CB 0.836 69.648 68.868 -0.093 0.000 0.912 127 T HN 0.881 nan 8.240 nan 0.000 0.483 128 T N -0.019 114.500 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.144 4.350 0.001 0.000 0.290 128 T C 0.258 174.940 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.588 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.037 115.722 115.700 -0.025 0.000 2.753 129 S HA 0.688 5.159 4.470 0.001 0.000 0.302 129 S C 1.644 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.563 63.752 63.200 -0.018 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.234 109.028 108.800 -0.011 0.000 2.422 130 G HA2 -0.032 3.928 3.960 0.001 0.000 0.218 130 G HA3 -0.032 3.928 3.960 0.001 0.000 0.218 130 G C 1.340 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.394 46.489 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.116 112.431 114.554 -0.011 0.000 2.818 131 T HA 0.474 4.824 4.350 0.001 0.000 0.246 131 T C 1.251 175.942 174.700 -0.015 0.000 1.036 131 T CA 1.063 63.156 62.100 -0.012 0.000 1.160 131 T CB 0.092 68.953 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.448 109.237 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.001 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.001 0.000 0.299 132 G C -1.361 173.521 174.900 -0.031 0.000 1.283 132 G CA -0.582 44.503 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.367 121.258 119.914 -0.038 0.000 2.521 133 V HA 0.253 4.373 4.120 0.001 0.000 0.286 133 V C 1.694 177.762 176.094 -0.043 0.000 1.034 133 V CA 0.917 63.188 62.300 -0.048 0.000 1.045 133 V CB 0.624 32.411 31.823 -0.060 0.000 0.974 133 V HN 1.028 nan 8.190 nan 0.000 0.480 134 T N 0.619 115.146 114.554 -0.045 0.000 3.004 134 T HA 0.154 4.505 4.350 0.001 0.000 0.243 134 T C 0.652 175.327 174.700 -0.043 0.000 1.020 134 T CA 0.566 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.249 69.096 68.868 -0.035 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.428 115.240 115.700 -0.053 0.000 2.550 135 S HA 0.608 5.078 4.470 0.001 0.000 0.270 135 S C -1.098 173.459 174.600 -0.071 0.000 1.145 135 S CA -0.750 57.416 58.200 -0.056 0.000 0.852 135 S CB 1.939 65.110 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.917 115.431 114.554 -0.067 0.000 2.848 136 T HA 0.623 4.973 4.350 0.001 0.000 0.285 136 T C -1.529 173.133 174.700 -0.064 0.000 0.995 136 T CA -0.538 61.516 62.100 -0.076 0.000 0.970 136 T CB 1.146 69.971 68.868 -0.072 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.529 125.882 120.400 -0.078 0.000 2.507 137 K HA 0.583 4.903 4.320 0.001 0.000 0.252 137 K C -2.821 173.747 176.600 -0.053 0.000 0.943 137 K CA -2.239 54.012 56.287 -0.060 0.000 0.808 137 K CB 1.826 34.287 32.500 -0.065 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.195 177.107 177.300 0.004 0.000 1.261 138 P CA -0.625 62.475 63.100 -0.000 0.000 0.821 138 P CB 0.704 32.419 31.700 0.024 0.000 1.013 139 I N 2.639 123.221 120.570 0.019 0.000 2.618 139 I HA -0.015 4.155 4.170 0.001 0.000 0.284 139 I C 1.001 177.137 176.117 0.032 0.000 1.146 139 I CA -0.181 61.139 61.300 0.032 0.000 1.425 139 I CB 0.608 38.637 38.000 0.049 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.115 125.043 119.914 0.024 0.000 2.599 140 V HA 0.034 4.154 4.120 0.001 0.000 0.300 140 V C 0.341 176.443 176.094 0.014 0.000 1.034 140 V CA -0.608 61.700 62.300 0.014 0.000 1.115 140 V CB -0.158 31.672 31.823 0.011 0.000 0.934 140 V HN 0.742 nan 8.190 nan 0.000 0.485 141 Q N 3.296 123.097 119.800 0.001 0.000 2.423 141 Q HA 0.307 4.647 4.340 0.001 0.000 0.235 141 Q C 0.066 176.063 176.000 -0.006 0.000 1.100 141 Q CA -0.157 55.642 55.803 -0.006 0.000 0.908 141 Q CB 0.672 29.397 28.738 -0.022 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.491 116.045 114.554 -0.000 0.000 2.814 142 T HA 0.162 4.513 4.350 0.001 0.000 0.297 142 T C 0.241 174.936 174.700 -0.008 0.000 0.956 142 T CA -0.202 61.898 62.100 -0.000 0.000 1.123 142 T CB 0.600 69.472 68.868 0.008 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.026 118.721 115.700 -0.009 0.000 2.406 143 S HA 0.256 4.727 4.470 0.001 0.000 0.224 143 S C 0.286 174.880 174.600 -0.009 0.000 1.426 143 S CA -0.819 57.373 58.200 -0.012 0.000 1.179 143 S CB 0.444 63.636 63.200 -0.014 0.000 1.042 143 S HN 0.716 nan 8.310 nan 0.000 0.479 144 T N 4.298 118.847 114.554 -0.008 0.000 2.769 144 T HA 0.406 4.756 4.350 0.001 0.000 0.293 144 T C -0.049 174.647 174.700 -0.007 0.000 0.931 144 T CA 0.066 62.163 62.100 -0.005 0.000 1.139 144 T CB -0.110 68.756 68.868 -0.002 0.000 0.881 144 T HN 0.348 nan 8.240 nan 0.000 0.532 145 L N 2.321 123.540 121.223 -0.006 0.000 2.350 145 L HA 0.461 4.802 4.340 0.001 0.000 0.260 145 L C 1.091 177.958 176.870 -0.005 0.000 1.015 145 L CA -0.917 53.919 54.840 -0.006 0.000 0.821 145 L CB 2.049 44.104 42.059 -0.008 0.000 1.370 145 L HN 0.418 nan 8.230 nan 0.000 0.416 146 D N -0.282 120.115 120.400 -0.005 0.000 2.214 146 D HA 0.019 4.660 4.640 0.001 0.000 0.217 146 D C 0.141 176.438 176.300 -0.005 0.000 0.973 146 D CA 0.953 54.951 54.000 -0.004 0.000 0.880 146 D CB 0.790 41.588 40.800 -0.003 0.000 1.031 146 D HN 0.320 nan 8.370 nan 0.000 0.468 147 S N -0.832 114.864 115.700 -0.007 0.000 2.546 147 S HA 0.597 5.068 4.470 0.001 0.000 0.272 147 S C -1.257 173.338 174.600 -0.009 0.000 1.140 147 S CA -0.716 57.479 58.200 -0.008 0.000 0.920 147 S CB 0.802 63.997 63.200 -0.008 0.000 1.083 147 S HN 0.076 nan 8.310 nan 0.000 0.476 148 I N 2.926 123.489 120.570 -0.011 0.000 2.436 148 I HA 0.417 4.587 4.170 0.001 0.000 0.289 148 I C -0.135 175.974 176.117 -0.013 0.000 1.010 148 I CA -0.558 60.735 61.300 -0.011 0.000 1.098 148 I CB 2.128 40.121 38.000 -0.012 0.000 1.266 148 I HN 0.538 nan 8.210 nan 0.000 0.434 149 S N 6.095 121.788 115.700 -0.012 0.000 2.474 149 S HA 0.557 5.028 4.470 0.001 0.000 0.320 149 S C -0.857 173.735 174.600 -0.013 0.000 1.067 149 S CA -0.455 57.737 58.200 -0.013 0.000 1.127 149 S CB 0.693 63.886 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.552 125.458 119.914 -0.014 0.000 2.864 150 V HA 0.546 4.666 4.120 0.001 0.000 0.314 150 V C 0.253 176.338 176.094 -0.014 0.000 1.073 150 V CA -0.680 61.612 62.300 -0.014 0.000 0.956 150 V CB 2.136 33.951 31.823 -0.013 0.000 1.023 150 V HN 0.937 nan 8.190 nan 0.000 0.435 151 N N 2.134 120.826 118.700 -0.013 0.000 2.240 151 N HA 0.123 4.863 4.740 0.001 0.000 0.187 151 N C -0.257 175.245 175.510 -0.013 0.000 1.042 151 N CA 0.835 53.877 53.050 -0.013 0.000 0.861 151 N CB 0.275 38.756 38.487 -0.011 0.000 1.026 151 N HN 0.713 nan 8.380 nan 0.000 0.441 152 D N -0.044 120.349 120.400 -0.012 0.000 2.601 152 D HA 0.381 5.022 4.640 0.001 0.000 0.230 152 D C -0.676 175.617 176.300 -0.011 0.000 1.106 152 D CA -0.259 53.733 54.000 -0.012 0.000 0.873 152 D CB 3.024 43.818 40.800 -0.010 0.000 1.515 152 D HN -0.058 nan 8.370 nan 0.000 0.468 153 M N 0.506 120.099 119.600 -0.011 0.000 2.484 153 M HA 0.307 4.788 4.480 0.001 0.000 0.289 153 M C -1.665 174.629 176.300 -0.010 0.000 1.206 153 M CA -0.335 54.959 55.300 -0.011 0.000 0.892 153 M CB 2.640 35.232 32.600 -0.012 0.000 1.712 153 M HN 0.181 nan 8.290 nan 0.000 0.462 154 T N 2.630 117.178 114.554 -0.009 0.000 2.890 154 T HA 0.549 4.899 4.350 0.001 0.000 0.295 154 T C -1.115 173.580 174.700 -0.009 0.000 0.993 154 T CA -0.525 61.570 62.100 -0.008 0.000 0.979 154 T CB 1.455 70.318 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.422 123.331 119.914 -0.008 0.000 2.384 155 V HA 0.349 4.470 4.120 0.001 0.000 0.287 155 V C 1.233 177.323 176.094 -0.006 0.000 1.020 155 V CA -0.471 61.825 62.300 -0.007 0.000 0.850 155 V CB 1.548 33.367 31.823 -0.006 0.000 0.987 155 V HN 1.070 nan 8.190 nan 0.000 0.436 156 S N 2.883 118.579 115.700 -0.007 0.000 2.470 156 S HA 0.129 4.599 4.470 0.001 0.000 0.222 156 S C 1.347 175.944 174.600 -0.005 0.000 1.024 156 S CA 0.508 58.704 58.200 -0.006 0.000 0.931 156 S CB 0.380 63.575 63.200 -0.008 0.000 0.791 156 S HN 0.803 nan 8.310 nan 0.000 0.513 157 G N 0.827 109.624 108.800 -0.005 0.000 2.548 157 G HA2 0.617 4.577 3.960 0.001 0.000 0.221 157 G HA3 0.617 4.577 3.960 0.001 0.000 0.221 157 G C -0.168 174.731 174.900 -0.002 0.000 1.796 157 G CA 0.114 45.212 45.100 -0.003 0.000 0.889 157 G HN 0.499 nan 8.290 nan 0.000 0.599 158 S N -1.524 114.175 115.700 -0.001 0.000 2.587 158 S HA 0.501 4.971 4.470 0.001 0.000 0.269 158 S C -1.557 173.042 174.600 -0.001 0.000 1.154 158 S CA -0.515 57.684 58.200 -0.001 0.000 0.824 158 S CB 1.510 64.711 63.200 0.001 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.697 122.266 120.570 -0.002 0.000 2.404 159 I HA 0.359 4.529 4.170 0.001 0.000 0.293 159 I C -0.871 175.245 176.117 -0.001 0.000 0.992 159 I CA -0.427 60.871 61.300 -0.003 0.000 1.149 159 I CB 1.679 39.676 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.495 126.894 120.400 -0.001 0.000 2.467 160 D HA 0.364 5.005 4.640 0.001 0.000 0.220 160 D C -0.525 175.774 176.300 -0.003 0.000 1.103 160 D CA -0.390 53.610 54.000 0.000 0.000 0.886 160 D CB 0.862 41.663 40.800 0.003 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.116 122.027 119.914 -0.004 0.000 2.617 161 V HA 0.693 4.814 4.120 0.001 0.000 0.298 161 V C -2.269 173.820 176.094 -0.009 0.000 1.048 161 V CA -2.070 60.224 62.300 -0.010 0.000 0.964 161 V CB 0.992 32.807 31.823 -0.014 0.000 1.004 161 V HN 0.369 nan 8.190 nan 0.000 0.466 162 P HA 0.296 nan 4.420 nan 0.000 0.267 162 P C -0.615 176.677 177.300 -0.013 0.000 1.209 162 P CA 0.055 63.149 63.100 -0.010 0.000 0.763 162 P CB 0.719 32.410 31.700 -0.015 0.000 0.816 163 V N 4.461 124.377 119.914 0.003 0.000 2.483 163 V HA 0.361 4.482 4.120 0.001 0.000 0.295 163 V C 0.172 176.289 176.094 0.039 0.000 1.035 163 V CA -0.417 61.892 62.300 0.015 0.000 0.896 163 V CB 1.402 33.240 31.823 0.026 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.139 121.979 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.854 4.340 0.001 0.000 0.270 164 Q C -0.738 175.477 176.000 0.359 0.000 1.035 164 Q CA -0.514 55.393 55.803 0.174 0.000 0.781 164 Q CB 2.712 31.506 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.033 114.692 114.554 0.286 0.000 2.895 165 T HA 0.794 5.144 4.350 0.001 0.000 0.283 165 T C -0.639 174.073 174.700 0.020 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.474 70.393 68.868 0.086 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.539 122.643 121.223 -0.199 0.000 2.482 166 L HA 0.631 4.972 4.340 0.001 0.000 0.263 166 L C -0.894 175.839 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.089 42.059 -1.168 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.531 117.997 114.554 -0.146 0.000 3.064 167 T HA 0.437 4.788 4.350 0.001 0.000 0.367 167 T C -0.760 173.911 174.700 -0.048 0.000 1.202 167 T CA -0.308 61.750 62.100 -0.069 0.000 1.133 167 T CB 0.814 69.658 68.868 -0.040 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.479 123.369 119.914 -0.040 0.000 2.406 168 V HA 0.251 4.371 4.120 0.001 0.000 0.272 168 V C 0.424 176.543 176.094 0.042 0.000 1.043 168 V CA -0.721 61.580 62.300 0.001 0.000 0.915 168 V CB 1.168 32.992 31.823 0.002 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.096 124.327 120.200 0.052 0.000 1.893 169 E HA 0.241 4.592 4.350 0.001 0.000 0.269 169 E C 1.142 177.794 176.600 0.086 0.000 1.129 169 E CA 0.006 56.446 56.400 0.065 0.000 0.904 169 E CB 1.232 30.962 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.009 125.888 122.820 0.098 0.000 2.032 170 A HA 0.032 4.353 4.320 0.001 0.000 0.221 170 A C 1.190 178.836 177.584 0.103 0.000 1.165 170 A CA 1.405 53.508 52.037 0.111 0.000 0.645 170 A CB -0.341 18.736 19.000 0.128 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.552 106.292 108.800 0.074 0.000 2.541 171 G HA2 0.058 4.019 3.960 0.001 0.000 0.686 171 G HA3 0.058 4.019 3.960 0.001 0.000 0.686 171 G C 0.059 174.956 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.909 117.768 118.700 -0.040 0.000 2.857 172 N HA -0.254 4.486 4.740 0.001 0.000 0.242 172 N C 1.550 176.998 175.510 -0.103 0.000 0.983 172 N CA 3.231 56.219 53.050 -0.103 0.000 0.934 172 N CB -1.024 37.351 38.487 -0.187 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.504 108.266 108.800 -0.050 0.000 2.183 173 G HA2 -0.156 3.804 3.960 0.001 0.000 0.168 173 G HA3 -0.156 3.804 3.960 0.001 0.000 0.168 173 G C -0.418 174.489 174.900 0.011 0.000 1.008 173 G CA 0.123 45.208 45.100 -0.026 0.000 0.677 173 G HN 0.344 nan 8.290 nan 0.000 0.498 174 L N 1.201 122.442 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 0.001 0.000 0.282 174 L C 0.021 176.972 176.870 0.135 0.000 1.051 174 L CA -0.563 54.337 54.840 0.101 0.000 0.804 174 L CB 1.666 43.802 42.059 0.128 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.604 124.518 119.800 0.190 0.000 2.353 175 Q HA 0.612 4.952 4.340 0.001 0.000 0.268 175 Q C -1.960 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.719 55.195 55.803 0.186 0.000 0.811 175 Q CB 1.695 30.548 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.669 123.974 121.223 0.136 0.000 2.362 176 L HA 0.454 4.794 4.340 0.001 0.000 0.275 176 L C -0.491 176.420 176.870 0.067 0.000 0.998 176 L CA -0.775 54.100 54.840 0.060 0.000 0.820 176 L CB 2.040 44.090 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.085 123.945 119.800 0.100 0.000 2.425 177 Q HA 0.462 4.803 4.340 0.001 0.000 0.254 177 Q C -1.428 174.603 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.480 30.355 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.274 123.505 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 0.001 0.000 0.279 178 L C 0.175 177.152 176.870 0.178 0.000 1.054 178 L CA -0.064 54.829 54.840 0.089 0.000 0.804 178 L CB 1.843 43.947 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.265 116.947 114.554 0.213 0.000 3.008 179 T HA 0.260 4.610 4.350 0.001 0.000 0.328 179 T C -0.498 174.280 174.700 0.129 0.000 1.020 179 T CA -0.724 61.488 62.100 0.188 0.000 1.043 179 T CB 0.769 69.696 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.401 123.871 120.400 0.118 0.000 2.234 180 K HA 0.414 4.734 4.320 0.001 0.000 0.277 180 K C -0.697 175.846 176.600 -0.095 0.000 1.038 180 K CA -0.618 55.593 56.287 -0.126 0.000 0.888 180 K CB 0.606 32.781 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.186 123.538 120.400 -0.081 0.000 2.345 181 K HA 0.145 4.465 4.320 0.001 0.000 0.255 181 K C -0.380 176.185 176.600 -0.058 0.000 0.934 181 K CA -0.746 55.510 56.287 -0.051 0.000 0.801 181 K CB 1.313 33.800 32.500 -0.022 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.514 121.182 118.700 -0.054 0.000 2.741 182 N HA -0.246 4.494 4.740 0.001 0.000 0.250 182 N C -0.762 174.706 175.510 -0.070 0.000 1.115 182 N CA 0.940 53.959 53.050 -0.052 0.000 0.724 182 N CB -1.109 37.355 38.487 -0.038 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.737 116.903 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.464 4.740 0.001 0.000 0.249 183 N C 0.036 175.482 175.510 -0.106 0.000 1.119 183 N CA 1.537 54.511 53.050 -0.126 0.000 0.717 183 N CB -0.629 37.801 38.487 -0.096 0.000 1.071 183 N HN 0.793 nan 8.380 nan 0.000 0.555 184 D N -0.686 119.659 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.778 4.640 0.001 0.000 0.198 184 D C -0.095 176.199 176.300 -0.010 0.000 1.474 184 D CA -0.214 53.761 54.000 -0.040 0.000 1.429 184 D CB 0.079 40.853 40.800 -0.044 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.510 123.746 121.223 0.022 0.000 2.319 185 L HA 0.510 4.851 4.340 0.001 0.000 0.280 185 L C -1.162 175.597 176.870 -0.185 0.000 1.099 185 L CA -0.122 54.707 54.840 -0.018 0.000 0.828 185 L CB 1.162 43.265 42.059 0.073 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.699 126.382 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 0.001 0.000 0.304 186 V C -0.081 175.863 176.094 -0.251 0.000 1.042 186 V CA -0.568 61.518 62.300 -0.356 0.000 0.877 186 V CB 1.697 33.206 31.823 -0.523 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.538 125.064 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 0.001 0.000 0.286 187 I C -0.397 175.728 176.117 0.013 0.000 1.007 187 I CA -0.709 60.575 61.300 -0.027 0.000 1.167 187 I CB 1.813 39.799 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.324 127.239 119.914 0.001 0.000 2.461 188 V HA 0.334 4.455 4.120 0.001 0.000 0.275 188 V C 0.358 176.316 176.094 -0.227 0.000 1.047 188 V CA -0.487 61.753 62.300 -0.099 0.000 0.955 188 V CB 0.956 32.685 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.148 124.545 120.500 -0.171 0.000 2.265 189 R HA 0.485 4.826 4.340 0.001 0.000 0.328 189 R C -1.147 174.988 176.300 -0.275 0.000 0.969 189 R CA -0.398 55.604 56.100 -0.164 0.000 0.832 189 R CB 1.212 31.567 30.300 0.093 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.505 123.307 119.950 -0.246 0.000 2.427 190 F HA 0.333 4.861 4.527 0.001 0.000 0.352 190 F C 0.122 175.615 175.800 -0.512 0.000 1.100 190 F CA 0.331 58.228 58.000 -0.171 0.000 1.191 190 F CB 0.449 39.454 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.309 120.424 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 0.001 0.000 0.312 191 F C 0.518 176.402 175.800 0.141 0.000 1.113 191 F CA -0.667 57.435 58.000 0.171 0.000 0.951 191 F CB 1.615 40.679 39.000 0.106 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.734 108.800 0.320 0.000 2.482 192 G HA2 0.169 4.129 3.960 0.001 0.000 0.214 192 G HA3 0.169 4.129 3.960 0.001 0.000 0.214 192 G C -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.498 44.709 45.100 0.180 0.000 0.944 192 G HN 0.993 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 0.066 0.000 2.680 193 S HA 0.506 4.976 4.470 0.001 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.155 58.373 58.200 0.030 0.000 1.072 193 S CB 1.611 64.828 63.200 0.028 0.000 1.097 193 S HN 1.614 nan 8.310 nan 0.000 0.468 194 V N 4.400 124.266 119.914 -0.079 0.000 2.614 194 V HA 0.738 4.858 4.120 0.001 0.000 0.291 194 V C -0.100 175.863 176.094 -0.218 0.000 1.049 194 V CA 0.425 62.607 62.300 -0.195 0.000 1.038 194 V CB 1.145 32.747 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.494 119.050 115.700 -0.239 0.000 2.541 195 S HA 0.546 5.017 4.470 0.001 0.000 0.271 195 S C -0.581 173.869 174.600 -0.249 0.000 1.133 195 S CA -0.652 57.415 58.200 -0.222 0.000 0.876 195 S CB 1.244 64.356 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.410 118.139 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.595 4.740 0.001 0.000 0.265 196 N C -1.269 174.044 175.510 -0.328 0.000 1.100 196 N CA 0.931 53.828 53.050 -0.255 0.000 0.715 196 N CB -1.260 37.110 38.487 -0.196 0.000 0.881 196 N HN 0.810 nan 8.380 nan 0.000 0.548 197 I N 0.030 120.353 120.570 -0.412 0.000 2.752 197 I HA 0.346 4.517 4.170 0.001 0.000 0.295 197 I C -0.975 174.884 176.117 -0.430 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.499 0.000 1.030 197 I CB 1.941 39.495 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.461 124.051 119.800 -0.350 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.001 0.000 0.269 198 Q C -1.027 175.081 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.510 55.803 -0.161 0.000 0.869 198 Q CB 1.889 30.372 28.738 -0.426 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.347 120.188 120.400 0.225 0.000 2.412 199 K HA 0.335 4.655 4.320 0.001 0.000 0.281 199 K C 0.556 177.082 176.600 -0.124 0.000 1.027 199 K CA 0.455 56.823 56.287 0.135 0.000 0.989 199 K CB 0.226 32.821 32.500 0.158 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.362 110.663 108.800 -0.832 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 200 G C -0.761 173.812 174.900 -0.546 0.000 0.977 200 G CA -0.104 44.217 45.100 -1.300 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.002 122.087 121.300 -0.358 0.000 2.315 201 W HA 0.628 5.289 4.660 0.000 0.000 0.316 201 W C 0.605 177.049 176.519 -0.125 0.000 1.211 201 W CA -0.749 56.492 57.345 -0.173 0.000 1.201 201 W CB 0.562 29.955 29.460 -0.112 0.000 1.184 201 W HN 0.223 nan 8.180 nan 0.000 0.544 202 N N 2.662 121.412 118.700 0.083 0.000 2.492 202 N HA 0.146 4.887 4.740 0.001 0.000 0.260 202 N C -0.268 175.330 175.510 0.146 0.000 1.215 202 N CA 0.043 53.135 53.050 0.071 0.000 0.923 202 N CB 0.440 38.963 38.487 0.060 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.473 122.138 119.600 0.108 0.000 2.146 203 M HA 0.055 4.535 4.480 0.001 0.000 0.352 203 M C 1.630 178.021 176.300 0.153 0.000 1.343 203 M CA -0.348 55.018 55.300 0.109 0.000 1.115 203 M CB 1.066 33.724 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.664 118.438 115.700 0.122 0.000 2.381 204 S HA -0.144 4.326 4.470 0.001 0.000 0.230 204 S C 1.154 175.840 174.600 0.142 0.000 1.052 204 S CA 1.186 59.460 58.200 0.123 0.000 1.068 204 S CB -1.043 62.193 63.200 0.059 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.300 110.179 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 0.001 0.000 0.264 205 G HA3 0.409 4.369 3.960 0.001 0.000 0.264 205 G C -0.169 174.859 174.900 0.214 0.000 1.460 205 G CA -0.057 45.121 45.100 0.131 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.155 114.813 114.554 0.174 0.000 2.937 206 T HA 0.112 4.462 4.350 0.001 0.000 0.316 206 T C -0.592 174.323 174.700 0.358 0.000 1.079 206 T CA 0.336 62.558 62.100 0.204 0.000 1.131 206 T CB 0.529 69.466 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.199 122.517 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.366 176.173 176.519 0.033 0.000 1.136 207 W CA -1.316 56.051 57.345 0.037 0.000 1.286 207 W CB 0.345 29.828 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.209 123.249 119.914 0.210 0.000 2.585 208 V HA -0.076 4.045 4.120 0.001 0.000 0.296 208 V C -0.036 176.169 176.094 0.186 0.000 1.035 208 V CA -0.328 62.056 62.300 0.141 0.000 1.084 208 V CB -0.316 31.566 31.823 0.097 0.000 0.953 208 V HN 0.349 nan 8.190 nan 0.000 0.483 209 D N 3.146 123.637 120.400 0.152 0.000 2.423 209 D HA 0.099 4.739 4.640 0.001 0.000 0.238 209 D C 1.182 177.623 176.300 0.236 0.000 1.142 209 D CA -0.073 54.033 54.000 0.178 0.000 0.884 209 D CB 0.472 41.360 40.800 0.147 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.927 122.543 120.500 0.193 0.000 2.119 210 R HA -0.141 4.199 4.340 0.001 0.000 0.246 210 R C -0.859 175.545 176.300 0.173 0.000 1.146 210 R CA 1.378 57.578 56.100 0.167 0.000 0.962 210 R CB -0.710 29.664 30.300 0.123 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.065 nan 4.420 nan 0.000 0.230 211 P C 0.180 177.481 177.300 0.002 0.000 1.158 211 P CA 1.137 64.294 63.100 0.096 0.000 0.769 211 P CB 0.108 31.863 31.700 0.092 0.000 0.807 212 F N -1.242 118.767 119.950 0.098 0.000 2.704 212 F HA 0.212 4.740 4.527 0.001 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.414 57.667 58.000 0.136 0.000 1.275 212 F CB 0.180 39.257 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.437 123.105 120.500 0.280 0.000 2.442 213 R HA 0.151 4.491 4.340 0.001 0.000 0.291 213 R C -2.354 174.060 176.300 0.191 0.000 1.069 213 R CA -1.417 54.803 56.100 0.200 0.000 1.022 213 R CB -0.110 30.281 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.323 177.042 177.300 0.108 0.000 1.272 214 P CA -0.348 62.864 63.100 0.187 0.000 0.819 214 P CB 0.999 32.797 31.700 0.164 0.000 1.122 215 A N 0.492 123.376 122.820 0.106 0.000 1.929 215 A HA 0.297 4.617 4.320 0.001 0.000 0.216 215 A C 1.202 178.817 177.584 0.053 0.000 1.176 215 A CA 1.721 53.800 52.037 0.071 0.000 0.628 215 A CB -0.996 18.043 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.501 121.350 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 0.001 0.000 0.296 216 A C -0.211 177.375 177.584 0.004 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.731 19.748 19.000 0.028 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.714 121.620 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 0.001 0.000 0.287 217 V C -0.534 175.530 176.094 -0.050 0.000 1.009 217 V CA 0.353 62.633 62.300 -0.034 0.000 1.091 217 V CB 0.304 32.113 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.090 124.832 119.800 -0.097 0.000 2.340 218 Q HA 0.374 4.714 4.340 0.001 0.000 0.259 218 Q C -0.204 175.752 176.000 -0.073 0.000 0.964 218 Q CA -0.067 55.664 55.803 -0.120 0.000 0.900 218 Q CB 1.631 30.197 28.738 -0.287 0.000 1.228 218 Q HN 0.784 nan 8.270 nan 0.000 0.449 219 S N 3.795 119.475 115.700 -0.032 0.000 2.400 219 S HA 0.373 4.843 4.470 0.001 0.000 0.295 219 S C 0.125 174.743 174.600 0.029 0.000 1.113 219 S CA -0.412 57.816 58.200 0.047 0.000 1.064 219 S CB 0.078 63.204 63.200 -0.124 0.000 0.990 219 S HN 0.364 nan 8.310 nan 0.000 0.502 220 L N 3.988 125.285 121.223 0.124 0.000 2.305 220 L HA 0.479 4.820 4.340 0.001 0.000 0.284 220 L C -0.363 176.573 176.870 0.110 0.000 1.013 220 L CA -0.893 54.016 54.840 0.115 0.000 0.819 220 L CB 1.403 43.549 42.059 0.145 0.000 1.227 220 L HN 0.287 nan 8.230 nan 0.000 0.417 221 V N 2.521 122.413 119.914 -0.037 0.000 2.530 221 V HA 0.605 4.725 4.120 0.001 0.000 0.282 221 V C 0.772 176.592 176.094 -0.457 0.000 1.048 221 V CA -0.211 61.937 62.300 -0.253 0.000 0.997 221 V CB 1.083 32.780 31.823 -0.210 0.000 0.987 221 V HN 0.899 nan 8.190 nan 0.000 0.477 222 G N 2.308 110.376 108.800 -1.220 0.000 3.013 222 G HA2 0.611 4.572 3.960 0.001 0.000 0.278 222 G HA3 0.611 4.572 3.960 0.001 0.000 0.278 222 G C -1.418 172.789 174.900 -1.155 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.718 117.908 119.070 -0.739 0.000 2.894 223 H HA 0.398 4.954 4.556 0.001 0.000 0.367 223 H C -1.298 173.971 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.917 31.586 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.422 122.128 119.950 -0.407 0.000 2.413 224 F HA 0.327 4.855 4.527 0.001 0.000 0.359 224 F C 1.058 176.709 175.800 -0.249 0.000 1.122 224 F CA -0.369 57.502 58.000 -0.214 0.000 1.160 224 F CB 0.691 39.600 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.896 125.799 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 0.001 0.000 0.247 225 A C 1.364 179.028 177.584 0.132 0.000 1.067 225 A CA 0.611 52.747 52.037 0.164 0.000 0.757 225 A CB -0.715 18.372 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.210 111.099 108.800 0.149 0.000 2.179 226 G HA2 -0.231 3.729 3.960 0.001 0.000 0.260 226 G HA3 -0.231 3.729 3.960 0.001 0.000 0.260 226 G C 0.403 175.365 174.900 0.102 0.000 0.977 226 G CA 0.755 45.922 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.533 120.038 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 0.001 0.000 0.239 227 R C 0.019 176.424 176.300 0.176 0.000 1.351 227 R CA -0.182 55.971 56.100 0.089 0.000 1.052 227 R CB 0.506 30.821 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.150 119.341 120.400 0.153 0.000 2.479 228 D HA 0.002 4.643 4.640 0.001 0.000 0.218 228 D C -0.228 176.195 176.300 0.205 0.000 1.177 228 D CA -0.215 53.922 54.000 0.228 0.000 0.830 228 D CB 0.213 41.094 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.047 113.594 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 0.001 0.000 0.284 229 T C 0.305 175.192 174.700 0.312 0.000 0.995 229 T CA -0.608 61.613 62.100 0.200 0.000 1.060 229 T CB 1.820 70.759 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.551 117.445 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 0.001 0.000 0.299 230 S C -0.867 173.865 174.600 0.220 0.000 1.116 230 S CA -1.074 57.231 58.200 0.174 0.000 0.912 230 S CB 1.350 64.598 63.200 0.080 0.000 1.130 230 S HN 1.082 nan 8.310 nan 0.000 0.501 231 F N -1.507 118.293 119.950 -0.248 0.000 2.664 231 F HA 0.788 5.316 4.527 0.001 0.000 0.317 231 F C -0.894 174.707 175.800 -0.331 0.000 1.108 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.957 231 F CB 1.468 40.105 39.000 -0.605 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.409 120.270 119.070 -0.348 0.000 2.954 232 H HA 0.656 5.212 4.556 0.001 0.000 0.361 232 H C -2.110 173.157 175.328 -0.100 0.000 1.122 232 H CA -1.062 54.823 56.048 -0.273 0.000 1.217 232 H CB 2.185 31.830 29.762 -0.196 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.718 121.284 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.534 4.170 0.001 0.000 0.292 233 I C -0.944 175.252 176.117 0.132 0.000 1.001 233 I CA -0.691 60.648 61.300 0.066 0.000 1.119 233 I CB 1.792 39.956 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.026 127.521 120.400 0.159 0.000 2.380 234 D HA 0.396 5.036 4.640 0.001 0.000 0.230 234 D C -0.115 176.210 176.300 0.042 0.000 1.154 234 D CA 0.183 54.266 54.000 0.137 0.000 0.859 234 D CB 1.080 42.017 40.800 0.227 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.405 123.949 120.570 -0.043 0.000 2.260 235 I HA 0.062 4.232 4.170 0.001 0.000 0.297 235 I C 0.635 176.685 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.040 37.840 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.759 126.399 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.823 4.740 0.001 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.074 0.000 0.913 236 N CB 0.393 38.828 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.098 nan 4.420 nan 0.000 0.222 237 P C 0.718 178.046 177.300 0.048 0.000 1.147 237 P CA 1.058 64.171 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.034 117.690 118.700 0.039 0.000 2.461 238 N HA 0.018 4.759 4.740 0.001 0.000 0.188 238 N C 1.330 176.937 175.510 0.161 0.000 1.134 238 N CA 1.020 54.144 53.050 0.123 0.000 0.878 238 N CB -0.798 37.797 38.487 0.180 0.000 0.972 238 N HN 0.207 nan 8.380 nan 0.000 0.456 239 G N 0.060 108.868 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 0.001 0.000 0.236 239 G HA3 -0.303 3.657 3.960 0.001 0.000 0.236 239 G C 0.013 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.289 45.394 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.265 115.441 115.700 -0.875 0.000 2.531 240 S HA 0.605 5.075 4.470 0.001 0.000 0.279 240 S C 0.054 174.303 174.600 -0.585 0.000 1.305 240 S CA -0.240 57.132 58.200 -1.380 0.000 1.058 240 S CB 1.361 63.710 63.200 -1.419 0.000 0.899 240 S HN 0.648 nan 8.310 nan 0.000 0.493 241 I N 3.091 123.397 120.570 -0.441 0.000 2.330 241 I HA 0.254 4.424 4.170 0.001 0.000 0.286 241 I C 0.153 176.236 176.117 -0.057 0.000 1.025 241 I CA -0.177 61.037 61.300 -0.143 0.000 1.197 241 I CB 1.136 39.118 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.367 119.919 114.554 -0.002 0.000 2.744 242 T HA 0.136 4.487 4.350 0.001 0.000 0.291 242 T C -0.433 174.267 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.700 69.593 68.868 0.042 0.000 0.919 242 T HN 0.475 nan 8.240 nan 0.000 0.468 243 W N 3.781 124.941 121.300 -0.234 0.000 2.216 243 W HA 0.209 4.870 4.660 0.001 0.000 0.326 243 W C -1.260 174.973 176.519 -0.476 0.000 1.319 243 W CA -0.829 56.392 57.345 -0.205 0.000 1.213 243 W CB 0.482 29.865 29.460 -0.129 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.715 125.510 121.300 -0.842 0.000 1.832 244 W HA 0.294 4.954 4.660 0.001 0.000 0.297 244 W C 0.658 176.788 176.519 -0.649 0.000 0.891 244 W CA -0.406 56.544 57.345 -0.659 0.000 2.000 244 W CB 0.310 29.314 29.460 -0.759 0.000 1.081 244 W HN 0.407 nan 8.180 nan 0.000 0.499 245 G N 0.470 108.710 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.626 3.960 0.001 0.000 0.275 245 G HA3 0.665 4.626 3.960 0.001 0.000 0.275 245 G C -0.364 174.689 174.900 0.255 0.000 1.368 245 G CA -0.538 44.404 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.386 122.654 122.820 0.367 0.000 2.351 246 A HA 0.466 4.786 4.320 0.001 0.000 0.257 246 A C 0.252 178.029 177.584 0.321 0.000 1.087 246 A CA -0.528 51.678 52.037 0.282 0.000 0.798 246 A CB 0.021 19.120 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.555 119.353 118.700 0.163 0.000 2.411 247 N HA 0.166 4.906 4.740 0.001 0.000 0.265 247 N C -0.685 174.796 175.510 -0.048 0.000 1.266 247 N CA 0.730 53.804 53.050 0.040 0.000 0.889 247 N CB -0.017 38.462 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.655 122.135 120.570 -0.150 0.000 2.377 248 I HA 0.151 4.321 4.170 0.001 0.000 0.293 248 I C 0.596 176.586 176.117 -0.212 0.000 0.987 248 I CA -0.919 60.258 61.300 -0.205 0.000 1.185 248 I CB 1.233 39.062 38.000 -0.285 0.000 1.341 248 I HN 0.533 nan 8.210 nan 0.000 0.455 249 D N 5.167 125.464 120.400 -0.171 0.000 2.403 249 D HA 0.156 4.797 4.640 0.001 0.000 0.278 249 D C 0.786 176.996 176.300 -0.150 0.000 1.230 249 D CA -0.366 53.544 54.000 -0.151 0.000 1.062 249 D CB 0.553 41.282 40.800 -0.118 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.239 119.088 120.400 -0.122 0.000 2.209 250 K HA -0.026 4.294 4.320 0.001 0.000 0.204 250 K C 0.212 176.753 176.600 -0.098 0.000 1.048 250 K CA 0.953 57.176 56.287 -0.107 0.000 0.940 250 K CB -0.472 31.977 32.500 -0.086 0.000 0.729 250 K HN 0.415 nan 8.250 nan 0.000 0.451 251 T N 4.231 118.727 114.554 -0.098 0.000 2.799 251 T HA 0.121 4.471 4.350 0.001 0.000 0.296 251 T C -2.385 172.256 174.700 -0.099 0.000 0.947 251 T CA -1.270 60.778 62.100 -0.087 0.000 1.141 251 T CB 0.986 69.805 68.868 -0.081 0.000 0.891 251 T HN 0.044 nan 8.240 nan 0.000 0.533 252 P HA 0.492 nan 4.420 nan 0.000 0.292 252 P C -0.881 176.388 177.300 -0.051 0.000 1.287 252 P CA -0.659 62.396 63.100 -0.074 0.000 0.800 252 P CB 0.567 32.235 31.700 -0.053 0.000 0.945 253 I N 1.960 122.504 120.570 -0.043 0.000 2.378 253 I HA 0.459 4.629 4.170 0.001 0.000 0.291 253 I C 0.618 176.803 176.117 0.112 0.000 0.992 253 I CA -1.011 60.297 61.300 0.013 0.000 1.154 253 I CB 1.556 39.508 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.220 127.110 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 0.001 0.000 0.253 254 A C 0.460 178.139 177.584 0.159 0.000 1.074 254 A CA 0.029 52.142 52.037 0.128 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.050 116.670 114.554 0.109 0.000 2.770 255 T HA 0.748 5.098 4.350 0.001 0.000 0.283 255 T C -0.315 174.458 174.700 0.122 0.000 0.988 255 T CA -0.939 61.198 62.100 0.063 0.000 0.957 255 T CB 1.073 69.866 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.643 122.202 120.500 0.099 0.000 2.725 256 R HA 0.904 5.245 4.340 0.001 0.000 0.277 256 R C -0.124 176.205 176.300 0.048 0.000 0.987 256 R CA -0.727 55.389 56.100 0.027 0.000 0.901 256 R CB 2.196 32.501 30.300 0.008 0.000 1.207 256 R HN 1.177 nan 8.270 nan 0.000 0.463 257 G N 1.176 110.030 108.800 0.090 0.000 2.347 257 G HA2 0.112 4.072 3.960 0.001 0.000 0.303 257 G HA3 0.112 4.072 3.960 0.001 0.000 0.303 257 G C -1.859 173.169 174.900 0.214 0.000 1.481 257 G CA -0.919 44.272 45.100 0.152 0.000 0.914 257 G HN 0.356 nan 8.290 nan 0.000 0.638 258 N N -0.821 117.945 118.700 0.109 0.000 2.314 258 N HA 0.762 5.503 4.740 0.001 0.000 0.294 258 N C -0.022 175.521 175.510 0.054 0.000 1.029 258 N CA 0.337 53.411 53.050 0.040 0.000 0.845 258 N CB 2.181 40.670 38.487 0.004 0.000 1.321 258 N HN 1.020 nan 8.380 nan 0.000 0.481 259 G N 0.022 108.835 108.800 0.020 0.000 2.707 259 G HA2 0.491 4.452 3.960 0.001 0.000 0.299 259 G HA3 0.491 4.452 3.960 0.001 0.000 0.299 259 G C -1.083 173.840 174.900 0.040 0.000 1.442 259 G CA -0.397 44.728 45.100 0.041 0.000 1.009 259 G HN 0.396 nan 8.290 nan 0.000 0.515 260 S N 0.477 116.180 115.700 0.005 0.000 2.509 260 S HA 0.824 5.295 4.470 0.001 0.000 0.297 260 S C -0.940 173.645 174.600 -0.024 0.000 1.118 260 S CA -0.510 57.656 58.200 -0.057 0.000 1.074 260 S CB 1.043 64.155 63.200 -0.147 0.000 1.038 260 S HN 0.842 nan 8.310 nan 0.000 0.498 261 Y N -0.426 119.747 120.300 -0.211 0.000 2.609 261 Y HA 0.779 5.329 4.550 0.001 0.000 0.336 261 Y C -2.061 173.738 175.900 -0.169 0.000 1.129 261 Y CA -1.715 56.254 58.100 -0.218 0.000 1.040 261 Y CB 0.534 38.947 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 2.991 122.984 119.950 0.071 0.000 2.420 262 F HA 0.531 5.059 4.527 0.001 0.000 0.342 262 F C 0.925 176.781 175.800 0.093 0.000 1.113 262 F CA -1.235 56.757 58.000 -0.013 0.000 1.059 262 F CB 1.375 40.377 39.000 0.003 0.000 1.128 262 F HN 0.605 nan 8.300 nan 0.000 0.475 263 I N 1.150 121.845 120.570 0.208 0.000 2.206 263 I HA -0.116 4.055 4.170 0.001 0.000 0.239 263 I C 1.246 177.439 176.117 0.127 0.000 1.078 263 I CA 0.821 62.230 61.300 0.181 0.000 1.367 263 I CB -0.166 37.884 38.000 0.083 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 0.001 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543