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 3fgc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.083 176.300 -0.361 0.000 1.140 1 M CA 0.000 55.121 55.300 -0.298 0.000 0.988 1 M CB 0.000 32.341 32.600 -0.432 0.000 1.302 2 K N 1.750 121.902 120.400 -0.414 0.000 2.098 2 K HA 0.839 5.161 4.320 0.002 0.000 0.258 2 K C -1.467 174.811 176.600 -0.537 0.000 0.973 2 K CA -0.318 55.807 56.287 -0.271 0.000 0.898 2 K CB 1.511 33.939 32.500 -0.120 0.000 1.057 2 K HN 0.324 nan 8.250 nan 0.000 0.447 3 F N -0.277 119.703 119.950 0.049 0.000 2.565 3 F HA 0.595 5.123 4.527 0.002 0.000 0.313 3 F C 0.548 176.501 175.800 0.256 0.000 1.091 3 F CA -0.624 57.456 58.000 0.133 0.000 0.915 3 F CB 2.474 41.554 39.000 0.133 0.000 1.208 3 F HN 0.631 nan 8.300 nan 0.000 0.453 4 G N 1.285 110.352 108.800 0.444 0.000 2.788 4 G HA2 0.743 4.704 3.960 0.002 0.000 0.293 4 G HA3 0.743 4.704 3.960 0.002 0.000 0.293 4 G C -2.306 172.737 174.900 0.237 0.000 1.392 4 G CA -0.802 44.515 45.100 0.362 0.000 0.810 4 G HN 0.405 nan 8.290 nan 0.000 0.508 5 L N -0.132 121.131 121.223 0.067 0.000 2.333 5 L HA 0.809 5.150 4.340 0.002 0.000 0.269 5 L C -0.669 176.133 176.870 -0.113 0.000 1.010 5 L CA -0.707 54.045 54.840 -0.148 0.000 0.818 5 L CB 1.907 43.736 42.059 -0.382 0.000 1.306 5 L HN 0.633 nan 8.230 nan 0.000 0.430 6 F N 0.055 119.733 119.950 -0.453 0.000 2.603 6 F HA 0.798 5.326 4.527 0.002 0.000 0.317 6 F C -1.470 173.922 175.800 -0.681 0.000 1.066 6 F CA -1.400 56.355 58.000 -0.409 0.000 0.941 6 F CB 1.251 40.164 39.000 -0.144 0.000 1.291 6 F HN 0.097 nan 8.300 nan 0.000 0.472 7 F N 2.900 122.890 119.950 0.067 0.000 2.445 7 F HA 0.508 5.037 4.527 0.003 0.000 0.348 7 F C 0.441 176.292 175.800 0.086 0.000 1.125 7 F CA -0.785 57.194 58.000 -0.035 0.000 0.983 7 F CB 1.749 40.783 39.000 0.057 0.000 1.198 7 F HN 0.501 nan 8.300 nan 0.000 0.436 8 L N 1.819 123.055 121.223 0.022 0.000 2.162 8 L HA 0.039 4.380 4.340 0.002 0.000 0.205 8 L C 0.472 177.503 176.870 0.267 0.000 1.086 8 L CA 0.514 55.359 54.840 0.008 0.000 0.778 8 L CB -0.466 41.151 42.059 -0.738 0.000 0.928 8 L HN 0.693 nan 8.230 nan 0.000 0.446 9 N N -0.752 118.057 118.700 0.181 0.000 2.738 9 N HA -0.196 4.545 4.740 0.002 0.000 0.249 9 N C -0.719 174.998 175.510 0.344 0.000 1.047 9 N CA -0.164 53.022 53.050 0.227 0.000 0.707 9 N CB -0.953 37.651 38.487 0.195 0.000 0.937 9 N HN 0.035 nan 8.380 nan 0.000 0.545 10 F N 1.295 121.294 119.950 0.082 0.000 2.471 10 F HA 0.286 4.814 4.527 0.002 0.000 0.353 10 F C 1.214 177.020 175.800 0.009 0.000 1.113 10 F CA -0.643 57.352 58.000 -0.009 0.000 1.262 10 F CB 0.308 39.140 39.000 -0.280 0.000 1.146 10 F HN 0.096 nan 8.300 nan 0.000 0.578 11 M N 2.606 122.306 119.600 0.166 0.000 2.761 11 M HA 0.716 5.197 4.480 0.002 0.000 0.305 11 M C -1.100 175.231 176.300 0.052 0.000 1.235 11 M CA -0.709 54.651 55.300 0.100 0.000 0.850 11 M CB 2.828 35.473 32.600 0.076 0.000 1.744 11 M HN 0.549 nan 8.290 nan 0.000 0.480 12 N N -0.840 117.890 118.700 0.051 0.000 3.439 12 N HA 0.328 5.069 4.740 0.002 0.000 0.313 12 N C 0.037 175.567 175.510 0.034 0.000 1.598 12 N CA -0.212 52.858 53.050 0.034 0.000 0.830 12 N CB 0.489 39.001 38.487 0.042 0.000 1.849 12 N HN 0.754 nan 8.380 nan 0.000 0.598 13 S N -0.821 114.896 115.700 0.029 0.000 2.402 13 S HA -0.163 4.308 4.470 0.002 0.000 0.229 13 S C 1.021 175.637 174.600 0.027 0.000 1.021 13 S CA 1.527 59.742 58.200 0.025 0.000 0.974 13 S CB -0.504 62.708 63.200 0.021 0.000 0.800 13 S HN 0.688 nan 8.310 nan 0.000 0.484 14 K N 0.125 120.545 120.400 0.033 0.000 2.367 14 K HA 0.210 4.531 4.320 0.002 0.000 0.194 14 K C 0.965 177.587 176.600 0.035 0.000 1.027 14 K CA -0.255 56.051 56.287 0.032 0.000 1.075 14 K CB 0.074 32.593 32.500 0.032 0.000 0.845 14 K HN 0.267 nan 8.250 nan 0.000 0.529 15 R N 2.555 123.081 120.500 0.043 0.000 2.415 15 R HA 0.113 4.455 4.340 0.002 0.000 0.292 15 R C -0.805 175.523 176.300 0.047 0.000 1.295 15 R CA -0.215 55.915 56.100 0.050 0.000 1.137 15 R CB 1.038 31.381 30.300 0.072 0.000 1.135 15 R HN 0.237 nan 8.270 nan 0.000 0.560 16 S N 1.510 117.231 115.700 0.034 0.000 2.600 16 S HA -0.006 4.465 4.470 0.002 0.000 0.265 16 S C 1.476 176.096 174.600 0.032 0.000 1.325 16 S CA -0.034 58.184 58.200 0.030 0.000 1.002 16 S CB 1.636 64.848 63.200 0.020 0.000 0.921 16 S HN 0.676 nan 8.310 nan 0.000 0.554 17 S N 1.096 116.814 115.700 0.030 0.000 2.370 17 S HA -0.235 4.236 4.470 0.002 0.000 0.226 17 S C 1.023 175.628 174.600 0.007 0.000 1.033 17 S CA 1.651 59.868 58.200 0.027 0.000 1.011 17 S CB -1.225 61.990 63.200 0.026 0.000 0.852 17 S HN 0.803 nan 8.310 nan 0.000 0.457 18 D N 1.795 122.195 120.400 0.000 0.000 2.126 18 D HA -0.163 4.479 4.640 0.002 0.000 0.190 18 D C 2.258 178.548 176.300 -0.016 0.000 1.001 18 D CA 1.849 55.840 54.000 -0.014 0.000 0.841 18 D CB -0.582 40.212 40.800 -0.009 0.000 0.949 18 D HN 0.580 nan 8.370 nan 0.000 0.446 19 Q N -0.147 119.652 119.800 -0.001 0.000 2.084 19 Q HA -0.119 4.223 4.340 0.002 0.000 0.202 19 Q C 2.432 178.433 176.000 0.001 0.000 0.978 19 Q CA 1.548 57.353 55.803 0.002 0.000 0.844 19 Q CB -0.027 28.719 28.738 0.014 0.000 0.898 19 Q HN 0.438 nan 8.270 nan 0.000 0.426 20 V N -2.277 117.645 119.914 0.013 0.000 2.719 20 V HA -0.122 3.999 4.120 0.002 0.000 0.252 20 V C 1.867 177.945 176.094 -0.027 0.000 1.065 20 V CA 1.160 63.472 62.300 0.020 0.000 1.086 20 V CB -0.459 31.406 31.823 0.070 0.000 0.700 20 V HN 0.252 nan 8.190 nan 0.000 0.467 21 I N 0.904 121.446 120.570 -0.047 0.000 2.252 21 I HA -0.174 3.997 4.170 0.002 0.000 0.245 21 I C 2.756 178.799 176.117 -0.124 0.000 1.102 21 I CA 2.138 63.377 61.300 -0.101 0.000 1.385 21 I CB -0.262 37.674 38.000 -0.107 0.000 1.064 21 I HN 0.460 nan 8.210 nan 0.000 0.414 22 E N 1.267 121.416 120.200 -0.084 0.000 2.047 22 E HA -0.257 4.094 4.350 0.002 0.000 0.191 22 E C 1.965 178.528 176.600 -0.061 0.000 0.987 22 E CA 1.354 57.713 56.400 -0.069 0.000 0.799 22 E CB 0.019 29.694 29.700 -0.041 0.000 0.752 22 E HN 0.459 nan 8.360 nan 0.000 0.449 23 E N 0.462 120.632 120.200 -0.050 0.000 2.086 23 E HA -0.269 4.083 4.350 0.002 0.000 0.200 23 E C 2.142 178.691 176.600 -0.085 0.000 1.012 23 E CA 1.793 58.169 56.400 -0.041 0.000 0.812 23 E CB -0.282 29.411 29.700 -0.011 0.000 0.743 23 E HN 0.428 nan 8.360 nan 0.000 0.453 24 M N 0.693 120.168 119.600 -0.208 0.000 2.132 24 M HA -0.159 4.322 4.480 0.002 0.000 0.263 24 M C 1.997 178.050 176.300 -0.412 0.000 1.065 24 M CA 1.485 56.445 55.300 -0.567 0.000 1.122 24 M CB 0.023 32.149 32.600 -0.789 0.000 1.365 24 M HN 0.078 nan 8.290 nan 0.000 0.411 25 L N 0.128 121.229 121.223 -0.203 0.000 2.046 25 L HA -0.217 4.124 4.340 0.002 0.000 0.208 25 L C 2.071 178.970 176.870 0.047 0.000 1.077 25 L CA 1.188 55.999 54.840 -0.049 0.000 0.747 25 L CB -1.111 40.952 42.059 0.006 0.000 0.896 25 L HN 0.293 nan 8.230 nan 0.000 0.432 26 D N -0.405 120.018 120.400 0.038 0.000 2.144 26 D HA -0.146 4.495 4.640 0.002 0.000 0.199 26 D C 2.198 178.598 176.300 0.167 0.000 0.984 26 D CA 1.570 55.635 54.000 0.109 0.000 0.834 26 D CB -0.170 40.663 40.800 0.055 0.000 0.955 26 D HN 0.238 nan 8.370 nan 0.000 0.465 27 T N 0.448 115.069 114.554 0.113 0.000 2.777 27 T HA -0.082 4.269 4.350 0.002 0.000 0.266 27 T C 2.005 176.871 174.700 0.276 0.000 1.040 27 T CA 1.352 63.567 62.100 0.191 0.000 1.141 27 T CB -0.263 68.766 68.868 0.267 0.000 0.868 27 T HN 0.183 nan 8.240 nan 0.000 0.444 28 A N 1.164 124.129 122.820 0.242 0.000 1.908 28 A HA -0.207 4.115 4.320 0.002 0.000 0.218 28 A C 2.053 179.777 177.584 0.234 0.000 1.181 28 A CA 2.262 54.456 52.037 0.262 0.000 0.627 28 A CB -0.951 18.165 19.000 0.192 0.000 0.818 28 A HN 0.622 nan 8.150 nan 0.000 0.445 29 H N -2.286 116.863 119.070 0.131 0.000 2.353 29 H HA -0.177 4.381 4.556 0.003 0.000 0.300 29 H C 1.817 177.212 175.328 0.112 0.000 1.090 29 H CA 2.087 58.198 56.048 0.105 0.000 1.327 29 H CB -0.479 29.339 29.762 0.092 0.000 1.383 29 H HN 0.565 nan 8.280 nan 0.000 0.508 30 Y N 0.572 120.868 120.300 -0.007 0.000 2.128 30 Y HA -0.191 4.360 4.550 0.002 0.000 0.284 30 Y C 2.398 178.265 175.900 -0.054 0.000 1.154 30 Y CA 2.071 60.130 58.100 -0.069 0.000 1.149 30 Y CB -0.320 38.128 38.460 -0.020 0.000 0.976 30 Y HN 0.195 nan 8.280 nan 0.000 0.505 31 V N -2.033 117.930 119.914 0.081 0.000 3.623 31 V HA 0.052 4.173 4.120 0.002 0.000 0.271 31 V C 1.374 177.510 176.094 0.069 0.000 1.248 31 V CA 1.471 63.815 62.300 0.072 0.000 1.156 31 V CB -0.340 31.540 31.823 0.095 0.000 0.870 31 V HN 0.315 nan 8.190 nan 0.000 0.453 32 D N 0.487 120.886 120.400 -0.000 0.000 2.224 32 D HA -0.088 4.554 4.640 0.002 0.000 0.205 32 D C 2.043 178.334 176.300 -0.015 0.000 0.965 32 D CA 1.003 55.017 54.000 0.024 0.000 0.852 32 D CB 0.072 40.887 40.800 0.026 0.000 0.947 32 D HN 0.508 nan 8.370 nan 0.000 0.494 33 Q N -0.327 119.419 119.800 -0.089 0.000 2.320 33 Q HA 0.163 4.504 4.340 0.002 0.000 0.201 33 Q C 0.491 176.449 176.000 -0.071 0.000 0.910 33 Q CA 0.033 55.784 55.803 -0.086 0.000 0.946 33 Q CB 1.055 29.716 28.738 -0.129 0.000 1.062 33 Q HN 0.392 nan 8.270 nan 0.000 0.503 34 L N 0.061 121.266 121.223 -0.029 0.000 2.635 34 L HA 0.259 4.601 4.340 0.002 0.000 0.250 34 L C 1.274 178.134 176.870 -0.016 0.000 1.117 34 L CA -0.677 54.155 54.840 -0.013 0.000 0.834 34 L CB 0.300 42.419 42.059 0.099 0.000 1.544 34 L HN -0.214 nan 8.230 nan 0.000 0.511 35 K N 0.164 120.475 120.400 -0.149 0.000 2.374 35 K HA 0.219 4.540 4.320 0.002 0.000 0.196 35 K C -0.218 176.288 176.600 -0.157 0.000 1.023 35 K CA -0.027 56.165 56.287 -0.159 0.000 1.103 35 K CB -0.207 32.175 32.500 -0.197 0.000 0.848 35 K HN 0.168 nan 8.250 nan 0.000 0.528 36 F N 2.771 122.764 119.950 0.071 0.000 2.608 36 F HA -0.091 4.437 4.527 0.002 0.000 0.380 36 F C 1.740 177.599 175.800 0.098 0.000 1.083 36 F CA 0.276 58.344 58.000 0.113 0.000 1.266 36 F CB 0.377 39.445 39.000 0.113 0.000 1.076 36 F HN 0.141 nan 8.300 nan 0.000 0.574 37 D N -0.162 120.393 120.400 0.258 0.000 2.392 37 D HA 0.006 4.648 4.640 0.002 0.000 0.206 37 D C 0.111 176.501 176.300 0.150 0.000 1.046 37 D CA 0.437 54.532 54.000 0.158 0.000 0.865 37 D CB 0.225 41.084 40.800 0.098 0.000 0.969 37 D HN 0.404 nan 8.370 nan 0.000 0.509 38 T N 0.683 115.344 114.554 0.178 0.000 2.916 38 T HA 0.500 4.852 4.350 0.002 0.000 0.298 38 T C -0.614 174.193 174.700 0.179 0.000 1.031 38 T CA -0.652 61.540 62.100 0.153 0.000 0.993 38 T CB 2.102 71.028 68.868 0.096 0.000 1.045 38 T HN -0.006 nan 8.240 nan 0.000 0.454 39 L N 2.615 123.961 121.223 0.204 0.000 2.298 39 L HA 0.790 5.131 4.340 0.002 0.000 0.284 39 L C 0.085 177.128 176.870 0.289 0.000 1.013 39 L CA -0.915 54.074 54.840 0.249 0.000 0.824 39 L CB 1.229 43.492 42.059 0.340 0.000 1.221 39 L HN 0.705 nan 8.230 nan 0.000 0.418 40 A N 3.777 126.763 122.820 0.277 0.000 2.350 40 A HA 0.840 5.161 4.320 0.002 0.000 0.324 40 A C -0.700 177.137 177.584 0.421 0.000 1.118 40 A CA -0.521 51.715 52.037 0.332 0.000 0.783 40 A CB 1.799 20.971 19.000 0.286 0.000 1.236 40 A HN 0.392 nan 8.150 nan 0.000 0.457 41 V N 2.496 122.657 119.914 0.413 0.000 2.409 41 V HA 0.229 4.350 4.120 0.002 0.000 0.291 41 V C -0.713 175.626 176.094 0.409 0.000 1.020 41 V CA -0.538 62.018 62.300 0.427 0.000 0.848 41 V CB 1.037 33.062 31.823 0.338 0.000 0.990 41 V HN 0.807 nan 8.190 nan 0.000 0.430 42 Y N 3.790 124.271 120.300 0.301 0.000 2.442 42 Y HA 0.266 4.817 4.550 0.002 0.000 0.330 42 Y C 0.545 176.558 175.900 0.189 0.000 1.129 42 Y CA -0.112 58.144 58.100 0.261 0.000 1.365 42 Y CB 0.685 39.337 38.460 0.320 0.000 1.233 42 Y HN 0.770 nan 8.280 nan 0.000 0.529 43 E N 4.994 125.042 120.200 -0.254 0.000 2.197 43 E HA 0.258 4.609 4.350 0.002 0.000 0.281 43 E C -1.409 174.731 176.600 -0.766 0.000 0.995 43 E CA -0.570 55.605 56.400 -0.375 0.000 0.808 43 E CB 0.644 30.268 29.700 -0.126 0.000 1.093 43 E HN 0.771 nan 8.360 nan 0.000 0.394 44 N N 2.151 120.479 118.700 -0.620 0.000 2.331 44 N HA 0.271 5.013 4.740 0.002 0.000 0.280 44 N C -1.907 173.196 175.510 -0.678 0.000 1.155 44 N CA -0.516 52.236 53.050 -0.498 0.000 0.822 44 N CB 1.241 39.616 38.487 -0.186 0.000 1.619 44 N HN 0.422 nan 8.380 nan 0.000 0.476 45 H N 2.308 121.129 119.070 -0.416 0.000 2.637 45 H HA 0.379 4.937 4.556 0.002 0.000 0.363 45 H C -0.400 174.552 175.328 -0.626 0.000 1.131 45 H CA -0.336 55.217 56.048 -0.824 0.000 1.183 45 H CB 0.934 29.672 29.762 -1.707 0.000 1.637 45 H HN 0.666 nan 8.280 nan 0.000 0.531 46 F N -0.672 119.295 119.950 0.028 0.000 2.926 46 F HA -0.262 4.266 4.527 0.002 0.000 0.288 46 F C 0.474 176.259 175.800 -0.025 0.000 0.756 46 F CA 0.649 58.626 58.000 -0.038 0.000 1.292 46 F CB -2.633 36.287 39.000 -0.134 0.000 1.482 46 F HN 0.498 nan 8.300 nan 0.000 0.400 47 S N -2.280 113.477 115.700 0.096 0.000 2.615 47 S HA 0.635 5.106 4.470 0.002 0.000 0.269 47 S C 0.470 175.081 174.600 0.018 0.000 1.161 47 S CA -0.598 57.632 58.200 0.049 0.000 0.817 47 S CB 1.605 64.820 63.200 0.026 0.000 1.131 47 S HN -0.109 nan 8.310 nan 0.000 0.467 48 N N 1.207 119.899 118.700 -0.013 0.000 2.443 48 N HA -0.026 4.715 4.740 0.002 0.000 0.184 48 N C -0.098 175.354 175.510 -0.096 0.000 1.037 48 N CA 0.929 53.959 53.050 -0.034 0.000 0.896 48 N CB -0.821 37.635 38.487 -0.051 0.000 0.959 48 N HN 0.686 nan 8.380 nan 0.000 0.442 49 N N 0.368 118.965 118.700 -0.172 0.000 3.303 49 N HA 0.398 5.139 4.740 0.002 0.000 0.304 49 N C -0.359 175.239 175.510 0.147 0.000 1.302 49 N CA -0.079 52.680 53.050 -0.485 0.000 1.213 49 N CB 0.428 38.573 38.487 -0.570 0.000 1.481 49 N HN 0.096 nan 8.380 nan 0.000 0.546 50 G N -0.476 108.526 108.800 0.336 0.000 3.305 50 G HA2 -0.094 3.868 3.960 0.002 0.000 0.649 50 G HA3 -0.094 3.868 3.960 0.002 0.000 0.649 50 G C 0.101 175.100 174.900 0.165 0.000 1.255 50 G CA -0.572 44.785 45.100 0.429 0.000 1.137 50 G HN 0.324 nan 8.290 nan 0.000 0.535 51 V N -0.428 119.572 119.914 0.143 0.000 3.596 51 V HA 0.509 4.630 4.120 0.002 0.000 0.289 51 V C 0.727 176.828 176.094 0.011 0.000 1.336 51 V CA 0.137 62.472 62.300 0.059 0.000 1.137 51 V CB 0.579 32.440 31.823 0.063 0.000 0.966 51 V HN 0.876 nan 8.190 nan 0.000 0.428 52 V N 1.855 121.771 119.914 0.004 0.000 2.311 52 V HA 0.690 4.812 4.120 0.002 0.000 0.275 52 V C 1.392 177.378 176.094 -0.179 0.000 1.022 52 V CA 0.617 62.894 62.300 -0.038 0.000 0.830 52 V CB 0.717 32.560 31.823 0.033 0.000 1.012 52 V HN 0.378 nan 8.190 nan 0.000 0.452 53 G N 3.346 112.011 108.800 -0.226 0.000 2.986 53 G HA2 0.368 4.329 3.960 0.002 0.000 0.213 53 G HA3 0.368 4.329 3.960 0.002 0.000 0.213 53 G C 0.573 175.385 174.900 -0.146 0.000 1.156 53 G CA 0.687 45.494 45.100 -0.489 0.000 0.763 53 G HN 0.849 nan 8.290 nan 0.000 0.547 54 A N 1.195 123.993 122.820 -0.036 0.000 3.030 54 A HA 0.643 4.964 4.320 0.002 0.000 0.335 54 A C -1.246 176.345 177.584 0.012 0.000 1.089 54 A CA -1.014 51.037 52.037 0.024 0.000 0.807 54 A CB 1.212 20.235 19.000 0.039 0.000 1.099 54 A HN 0.043 nan 8.150 nan 0.000 0.474 55 P HA -0.149 nan 4.420 nan 0.000 0.220 55 P C 1.429 178.770 177.300 0.068 0.000 1.148 55 P CA 0.767 63.912 63.100 0.075 0.000 0.803 55 P CB 0.166 31.945 31.700 0.132 0.000 0.782 56 L N -0.726 120.468 121.223 -0.047 0.000 2.141 56 L HA -0.093 4.248 4.340 0.002 0.000 0.209 56 L C 2.413 179.246 176.870 -0.060 0.000 1.094 56 L CA 1.667 56.454 54.840 -0.089 0.000 0.763 56 L CB -1.575 40.376 42.059 -0.180 0.000 0.908 56 L HN 0.043 nan 8.230 nan 0.000 0.437 57 T N -0.496 114.049 114.554 -0.015 0.000 2.851 57 T HA -0.088 4.263 4.350 0.002 0.000 0.262 57 T C 2.091 176.824 174.700 0.056 0.000 1.043 57 T CA 0.896 63.004 62.100 0.014 0.000 1.140 57 T CB -0.121 68.760 68.868 0.022 0.000 0.872 57 T HN 0.035 nan 8.240 nan 0.000 0.446 58 V N 2.035 121.985 119.914 0.061 0.000 2.332 58 V HA -0.192 3.930 4.120 0.002 0.000 0.248 58 V C 2.941 179.129 176.094 0.156 0.000 1.055 58 V CA 1.686 64.041 62.300 0.093 0.000 1.038 58 V CB -1.298 30.570 31.823 0.075 0.000 0.651 58 V HN 0.527 nan 8.190 nan 0.000 0.450 59 A N 0.650 123.561 122.820 0.151 0.000 1.892 59 A HA -0.195 4.126 4.320 0.002 0.000 0.218 59 A C 2.454 180.109 177.584 0.118 0.000 1.188 59 A CA 2.267 54.416 52.037 0.187 0.000 0.631 59 A CB -1.387 17.754 19.000 0.236 0.000 0.822 59 A HN 0.546 nan 8.150 nan 0.000 0.447 60 G N -1.452 107.374 108.800 0.043 0.000 2.446 60 G HA2 -0.273 3.689 3.960 0.002 0.000 0.217 60 G HA3 -0.273 3.689 3.960 0.002 0.000 0.217 60 G C 1.482 176.428 174.900 0.076 0.000 1.168 60 G CA 1.210 46.324 45.100 0.024 0.000 0.771 60 G HN 0.476 nan 8.290 nan 0.000 0.551 61 F N 1.081 121.031 119.950 -0.001 0.000 2.095 61 F HA -0.016 4.511 4.527 0.001 0.000 0.298 61 F C 2.588 178.400 175.800 0.020 0.000 1.104 61 F CA 1.342 59.344 58.000 0.003 0.000 1.232 61 F CB -0.172 38.826 39.000 -0.004 0.000 0.987 61 F HN 0.041 nan 8.300 nan 0.000 0.475 62 L N -0.450 120.933 121.223 0.268 0.000 2.046 62 L HA -0.251 4.090 4.340 0.002 0.000 0.208 62 L C 2.429 179.358 176.870 0.099 0.000 1.077 62 L CA 1.127 56.085 54.840 0.196 0.000 0.747 62 L CB -0.758 41.436 42.059 0.225 0.000 0.896 62 L HN 0.216 nan 8.230 nan 0.000 0.432 63 L N -0.549 120.726 121.223 0.086 0.000 2.093 63 L HA -0.121 4.220 4.340 0.002 0.000 0.208 63 L C 2.629 179.483 176.870 -0.028 0.000 1.085 63 L CA 1.287 56.157 54.840 0.050 0.000 0.755 63 L CB -0.955 41.138 42.059 0.057 0.000 0.904 63 L HN 0.309 nan 8.230 nan 0.000 0.435 64 G N 0.557 109.296 108.800 -0.101 0.000 2.422 64 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 64 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 64 G C 1.531 176.317 174.900 -0.190 0.000 1.140 64 G CA 0.926 45.921 45.100 -0.175 0.000 0.775 64 G HN 0.514 nan 8.290 nan 0.000 0.545 65 M N 0.365 119.846 119.600 -0.199 0.000 2.441 65 M HA 0.288 4.769 4.480 0.002 0.000 0.244 65 M C 0.736 177.037 176.300 0.001 0.000 1.122 65 M CA 0.519 55.738 55.300 -0.134 0.000 1.041 65 M CB 0.193 32.702 32.600 -0.152 0.000 1.438 65 M HN 0.048 nan 8.290 nan 0.000 0.484 66 T N -0.716 113.854 114.554 0.027 0.000 2.949 66 T HA 0.560 4.911 4.350 0.002 0.000 0.287 66 T C 0.316 175.041 174.700 0.040 0.000 1.034 66 T CA -0.721 61.420 62.100 0.068 0.000 1.018 66 T CB 2.209 71.139 68.868 0.102 0.000 1.135 66 T HN 0.476 nan 8.240 nan 0.000 0.532 67 K N -0.130 120.296 120.400 0.043 0.000 2.511 67 K HA 0.323 4.644 4.320 0.002 0.000 0.209 67 K C 0.966 177.585 176.600 0.033 0.000 1.301 67 K CA -0.491 55.812 56.287 0.027 0.000 0.967 67 K CB 0.343 32.852 32.500 0.016 0.000 1.109 67 K HN 0.303 nan 8.250 nan 0.000 0.561 68 N N 1.641 120.368 118.700 0.045 0.000 2.571 68 N HA 0.128 4.870 4.740 0.002 0.000 0.195 68 N C 0.401 175.954 175.510 0.070 0.000 1.040 68 N CA 0.558 53.637 53.050 0.048 0.000 0.890 68 N CB 0.128 38.639 38.487 0.039 0.000 1.233 68 N HN 0.222 nan 8.380 nan 0.000 0.435 69 A N 2.159 125.035 122.820 0.095 0.000 2.498 69 A HA 0.115 4.437 4.320 0.002 0.000 0.239 69 A C 0.411 178.067 177.584 0.120 0.000 1.068 69 A CA 0.036 52.148 52.037 0.124 0.000 0.766 69 A CB 0.156 19.251 19.000 0.157 0.000 1.003 69 A HN 0.135 nan 8.150 nan 0.000 0.497 70 K N 0.511 120.983 120.400 0.121 0.000 2.219 70 K HA 0.438 4.760 4.320 0.002 0.000 0.258 70 K C -0.795 175.905 176.600 0.168 0.000 1.008 70 K CA -0.216 56.148 56.287 0.127 0.000 0.928 70 K CB 0.810 33.371 32.500 0.102 0.000 0.983 70 K HN 0.379 nan 8.250 nan 0.000 0.484 71 V N 1.008 121.043 119.914 0.201 0.000 2.638 71 V HA 0.555 4.676 4.120 0.002 0.000 0.306 71 V C -0.775 175.472 176.094 0.255 0.000 1.052 71 V CA -0.890 61.573 62.300 0.271 0.000 0.885 71 V CB 1.622 33.637 31.823 0.321 0.000 0.999 71 V HN 0.927 nan 8.190 nan 0.000 0.424 72 A N 2.951 125.920 122.820 0.247 0.000 2.401 72 A HA 0.877 5.198 4.320 0.002 0.000 0.310 72 A C 0.016 177.787 177.584 0.312 0.000 1.075 72 A CA -0.542 51.584 52.037 0.147 0.000 0.746 72 A CB 1.700 20.874 19.000 0.290 0.000 1.277 72 A HN 1.029 nan 8.150 nan 0.000 0.425 73 S N 0.896 116.766 115.700 0.283 0.000 2.565 73 S HA 0.334 4.806 4.470 0.002 0.000 0.276 73 S C 0.663 175.363 174.600 0.167 0.000 1.326 73 S CA -0.361 58.001 58.200 0.270 0.000 1.045 73 S CB 1.065 64.441 63.200 0.293 0.000 0.918 73 S HN 1.057 nan 8.310 nan 0.000 0.505 74 L N 1.371 122.735 121.223 0.235 0.000 2.221 74 L HA 0.280 4.621 4.340 0.002 0.000 0.202 74 L C 0.685 177.640 176.870 0.142 0.000 1.074 74 L CA 1.320 56.326 54.840 0.277 0.000 0.795 74 L CB -0.464 41.782 42.059 0.312 0.000 0.960 74 L HN 0.986 nan 8.230 nan 0.000 0.458 75 N N -1.455 117.316 118.700 0.119 0.000 2.604 75 N HA -0.014 4.728 4.740 0.002 0.000 0.284 75 N C -0.682 174.889 175.510 0.101 0.000 1.716 75 N CA -0.466 52.625 53.050 0.068 0.000 0.859 75 N CB -1.127 37.447 38.487 0.145 0.000 1.403 75 N HN 0.192 nan 8.380 nan 0.000 0.501 76 H N 0.986 120.053 119.070 -0.004 0.000 3.145 76 H HA 0.146 4.703 4.556 0.002 0.000 0.288 76 H C -0.380 175.029 175.328 0.136 0.000 0.969 76 H CA 0.238 56.340 56.048 0.090 0.000 1.444 76 H CB 0.537 30.408 29.762 0.182 0.000 1.500 76 H HN 0.058 nan 8.280 nan 0.000 0.552 77 V N 9.252 129.093 119.914 -0.121 0.000 2.370 77 V HA -0.020 4.101 4.120 0.002 0.000 0.257 77 V C 1.880 177.858 176.094 -0.194 0.000 1.064 77 V CA 0.345 62.594 62.300 -0.086 0.000 0.975 77 V CB -0.723 31.096 31.823 -0.006 0.000 1.067 77 V HN 0.865 nan 8.190 nan 0.000 0.485 78 I N 1.574 122.107 120.570 -0.063 0.000 2.761 78 I HA -0.041 4.130 4.170 0.002 0.000 0.261 78 I C 1.917 178.026 176.117 -0.012 0.000 1.198 78 I CA 1.166 62.431 61.300 -0.059 0.000 1.482 78 I CB -0.444 37.533 38.000 -0.038 0.000 1.100 78 I HN 0.488 nan 8.210 nan 0.000 0.445 79 T N 1.099 115.688 114.554 0.058 0.000 2.833 79 T HA -0.124 4.227 4.350 0.002 0.000 0.269 79 T C 1.770 176.492 174.700 0.037 0.000 1.054 79 T CA 2.103 64.233 62.100 0.050 0.000 1.135 79 T CB -0.622 68.297 68.868 0.085 0.000 0.869 79 T HN 0.674 nan 8.240 nan 0.000 0.466 80 T N -1.301 113.271 114.554 0.030 0.000 3.086 80 T HA 0.159 4.510 4.350 0.002 0.000 0.250 80 T C 0.262 174.933 174.700 -0.048 0.000 1.074 80 T CA -0.222 61.892 62.100 0.025 0.000 0.988 80 T CB -0.047 68.822 68.868 0.001 0.000 0.988 80 T HN 0.321 nan 8.240 nan 0.000 0.530 81 H N 0.631 119.631 119.070 -0.116 0.000 2.797 81 H HA 0.408 4.966 4.556 0.002 0.000 0.372 81 H C -1.117 174.215 175.328 0.006 0.000 1.168 81 H CA -1.675 54.311 56.048 -0.104 0.000 1.163 81 H CB 1.247 30.924 29.762 -0.141 0.000 1.778 81 H HN 0.146 nan 8.280 nan 0.000 0.551 82 H N 4.797 123.852 119.070 -0.024 0.000 2.819 82 H HA 0.097 4.654 4.556 0.002 0.000 0.303 82 H C -1.737 173.350 175.328 -0.402 0.000 1.058 82 H CA -1.565 54.396 56.048 -0.145 0.000 1.471 82 H CB 1.375 31.110 29.762 -0.046 0.000 1.480 82 H HN 0.478 nan 8.280 nan 0.000 0.517 83 P HA -0.119 nan 4.420 nan 0.000 0.226 83 P C 1.443 178.606 177.300 -0.228 0.000 1.153 83 P CA 0.425 63.292 63.100 -0.387 0.000 0.777 83 P CB 0.573 31.959 31.700 -0.523 0.000 0.794 84 V N 1.005 120.920 119.914 0.000 0.000 2.358 84 V HA -0.172 3.949 4.120 0.002 0.000 0.246 84 V C 2.849 178.893 176.094 -0.084 0.000 1.047 84 V CA 1.541 63.841 62.300 0.000 0.000 1.035 84 V CB -0.940 30.892 31.823 0.016 0.000 0.658 84 V HN 0.051 nan 8.190 nan 0.000 0.452 85 R N 0.166 120.599 120.500 -0.111 0.000 2.083 85 R HA -0.118 4.223 4.340 0.002 0.000 0.237 85 R C 2.275 178.492 176.300 -0.139 0.000 1.137 85 R CA 1.439 57.446 56.100 -0.154 0.000 0.951 85 R CB -1.107 29.075 30.300 -0.196 0.000 0.851 85 R HN 0.474 nan 8.270 nan 0.000 0.434 86 V N 1.401 121.192 119.914 -0.206 0.000 2.255 86 V HA -0.250 3.871 4.120 0.002 0.000 0.247 86 V C 2.635 178.657 176.094 -0.120 0.000 1.051 86 V CA 2.045 64.305 62.300 -0.066 0.000 1.018 86 V CB -1.017 30.781 31.823 -0.041 0.000 0.641 86 V HN 0.345 nan 8.190 nan 0.000 0.445 87 A N -0.561 122.153 122.820 -0.177 0.000 1.873 87 A HA -0.231 4.090 4.320 0.002 0.000 0.215 87 A C 2.184 179.767 177.584 -0.002 0.000 1.186 87 A CA 1.816 53.785 52.037 -0.115 0.000 0.616 87 A CB -0.553 18.338 19.000 -0.181 0.000 0.823 87 A HN 0.604 nan 8.150 nan 0.000 0.442 88 E N -0.301 119.870 120.200 -0.047 0.000 2.065 88 E HA -0.260 4.092 4.350 0.002 0.000 0.201 88 E C 2.063 178.633 176.600 -0.050 0.000 1.016 88 E CA 1.765 58.139 56.400 -0.043 0.000 0.818 88 E CB -0.221 29.442 29.700 -0.062 0.000 0.749 88 E HN 0.740 nan 8.360 nan 0.000 0.453 89 E N 0.036 120.200 120.200 -0.060 0.000 2.072 89 E HA -0.156 4.195 4.350 0.002 0.000 0.191 89 E C 2.040 178.546 176.600 -0.157 0.000 0.985 89 E CA 0.811 57.156 56.400 -0.091 0.000 0.801 89 E CB -0.081 29.580 29.700 -0.065 0.000 0.750 89 E HN 0.228 nan 8.360 nan 0.000 0.452 90 A N 0.658 123.407 122.820 -0.117 0.000 1.930 90 A HA -0.161 4.160 4.320 0.002 0.000 0.217 90 A C 2.389 179.896 177.584 -0.128 0.000 1.175 90 A CA 0.990 52.947 52.037 -0.133 0.000 0.627 90 A CB -0.709 18.262 19.000 -0.049 0.000 0.815 90 A HN 0.342 nan 8.150 nan 0.000 0.443 91 C N -1.279 117.978 119.300 -0.072 0.000 2.440 91 C HA -0.038 4.423 4.460 0.002 0.000 0.278 91 C C 2.517 177.471 174.990 -0.061 0.000 1.295 91 C CA 1.020 59.994 59.018 -0.073 0.000 1.738 91 C CB -1.400 26.339 27.740 -0.003 0.000 1.987 91 C HN 0.678 nan 8.230 nan 0.000 0.492 92 L N 0.686 121.861 121.223 -0.080 0.000 2.012 92 L HA -0.129 4.213 4.340 0.002 0.000 0.210 92 L C 2.329 179.128 176.870 -0.118 0.000 1.073 92 L CA 1.886 56.674 54.840 -0.087 0.000 0.748 92 L CB -0.659 41.346 42.059 -0.090 0.000 0.891 92 L HN 0.304 nan 8.230 nan 0.000 0.431 93 L N -0.763 120.340 121.223 -0.201 0.000 2.017 93 L HA -0.231 4.111 4.340 0.002 0.000 0.208 93 L C 2.374 179.181 176.870 -0.106 0.000 1.073 93 L CA 1.575 56.262 54.840 -0.255 0.000 0.745 93 L CB -0.862 40.787 42.059 -0.684 0.000 0.894 93 L HN 0.336 nan 8.230 nan 0.000 0.432 94 D N -0.526 119.852 120.400 -0.038 0.000 2.133 94 D HA -0.239 4.402 4.640 0.002 0.000 0.192 94 D C 2.264 178.536 176.300 -0.048 0.000 1.001 94 D CA 1.490 55.509 54.000 0.031 0.000 0.844 94 D CB 0.106 40.925 40.800 0.032 0.000 0.944 94 D HN 0.198 nan 8.370 nan 0.000 0.447 95 Q N -0.824 118.955 119.800 -0.034 0.000 2.062 95 Q HA 0.013 4.355 4.340 0.002 0.000 0.196 95 Q C 2.501 178.419 176.000 -0.136 0.000 0.967 95 Q CA 0.680 56.467 55.803 -0.027 0.000 0.832 95 Q CB -0.242 28.516 28.738 0.033 0.000 0.899 95 Q HN 0.454 nan 8.270 nan 0.000 0.442 96 M N 0.463 119.998 119.600 -0.109 0.000 2.213 96 M HA -0.130 4.352 4.480 0.002 0.000 0.263 96 M C 2.059 178.274 176.300 -0.141 0.000 1.062 96 M CA 1.700 56.935 55.300 -0.108 0.000 1.105 96 M CB -0.172 32.377 32.600 -0.087 0.000 1.385 96 M HN 0.103 nan 8.290 nan 0.000 0.417 97 S N -1.086 114.520 115.700 -0.157 0.000 2.556 97 S HA 0.086 4.557 4.470 0.002 0.000 0.216 97 S C 0.277 174.703 174.600 -0.291 0.000 0.970 97 S CA -0.228 57.880 58.200 -0.153 0.000 0.912 97 S CB -0.212 62.955 63.200 -0.055 0.000 0.790 97 S HN 0.526 nan 8.310 nan 0.000 0.504 98 E N 0.601 120.462 120.200 -0.566 0.000 2.271 98 E HA -0.162 4.189 4.350 0.002 0.000 0.223 98 E C 0.634 176.759 176.600 -0.791 0.000 1.223 98 E CA 0.290 55.923 56.400 -1.277 0.000 0.704 98 E CB -2.028 27.130 29.700 -0.903 0.000 1.194 98 E HN 1.047 nan 8.360 nan 0.000 0.375 99 G N 0.063 108.627 108.800 -0.393 0.000 2.132 99 G HA2 -0.362 3.600 3.960 0.002 0.000 0.234 99 G HA3 -0.362 3.600 3.960 0.002 0.000 0.234 99 G C 0.544 175.471 174.900 0.047 0.000 0.989 99 G CA 0.335 45.429 45.100 -0.010 0.000 0.676 99 G HN 0.381 nan 8.290 nan 0.000 0.522 100 R N -1.085 119.436 120.500 0.035 0.000 2.317 100 R HA 0.319 4.660 4.340 0.002 0.000 0.208 100 R C 0.556 176.963 176.300 0.179 0.000 0.914 100 R CA -0.123 56.031 56.100 0.089 0.000 1.060 100 R CB 0.301 30.640 30.300 0.065 0.000 1.015 100 R HN 0.358 nan 8.270 nan 0.000 0.498 101 F N 1.242 121.223 119.950 0.052 0.000 2.404 101 F HA 0.531 5.059 4.527 0.003 0.000 0.339 101 F C -0.470 175.419 175.800 0.149 0.000 1.105 101 F CA -1.473 56.587 58.000 0.101 0.000 1.087 101 F CB 0.961 40.005 39.000 0.074 0.000 1.143 101 F HN -0.146 nan 8.300 nan 0.000 0.491 102 A N 5.947 128.330 122.820 -0.727 0.000 2.343 102 A HA 0.560 4.882 4.320 0.002 0.000 0.316 102 A C -1.785 175.345 177.584 -0.757 0.000 1.104 102 A CA -0.513 51.273 52.037 -0.419 0.000 0.768 102 A CB 0.435 19.457 19.000 0.037 0.000 1.213 102 A HN 0.704 nan 8.150 nan 0.000 0.456 103 F N 3.266 122.940 119.950 -0.459 0.000 2.351 103 F HA 0.531 5.059 4.527 0.002 0.000 0.362 103 F C 0.807 176.407 175.800 -0.332 0.000 1.131 103 F CA -0.884 56.975 58.000 -0.234 0.000 1.187 103 F CB 0.370 39.525 39.000 0.259 0.000 1.434 103 F HN 0.586 nan 8.300 nan 0.000 0.553 104 G N 6.074 114.191 108.800 -1.139 0.000 2.355 104 G HA2 0.398 4.359 3.960 0.002 0.000 0.276 104 G HA3 0.398 4.359 3.960 0.002 0.000 0.276 104 G C -1.129 173.256 174.900 -0.858 0.000 1.198 104 G CA -0.284 43.765 45.100 -1.752 0.000 0.876 104 G HN 0.633 nan 8.290 nan 0.000 0.478 105 F N 0.555 120.035 119.950 -0.782 0.000 2.650 105 F HA 0.887 5.415 4.527 0.002 0.000 0.320 105 F C -0.327 175.392 175.800 -0.134 0.000 1.091 105 F CA -1.694 56.029 58.000 -0.460 0.000 0.962 105 F CB 2.003 40.670 39.000 -0.555 0.000 1.363 105 F HN 0.561 nan 8.300 nan 0.000 0.482 106 S N 0.319 116.081 115.700 0.103 0.000 2.550 106 S HA 0.359 4.830 4.470 0.002 0.000 0.270 106 S C -1.832 172.885 174.600 0.195 0.000 1.145 106 S CA -0.666 57.559 58.200 0.041 0.000 0.852 106 S CB 1.474 64.672 63.200 -0.003 0.000 1.119 106 S HN 0.960 nan 8.310 nan 0.000 0.465 107 D N 0.935 121.313 120.400 -0.037 0.000 2.377 107 D HA 0.215 4.857 4.640 0.002 0.000 0.245 107 D C -0.040 176.225 176.300 -0.058 0.000 1.196 107 D CA -0.316 53.591 54.000 -0.156 0.000 0.962 107 D CB 1.155 41.556 40.800 -0.664 0.000 1.127 107 D HN 0.562 nan 8.370 nan 0.000 0.471 108 C N 1.889 121.171 119.300 -0.030 0.000 2.585 108 C HA 0.217 4.678 4.460 0.002 0.000 0.406 108 C C 1.259 176.238 174.990 -0.018 0.000 1.312 108 C CA -0.117 58.903 59.018 0.003 0.000 1.924 108 C CB -0.860 26.902 27.740 0.037 0.000 2.578 108 C HN 0.588 nan 8.230 nan 0.000 0.580 109 E N 1.620 121.819 120.200 -0.001 0.000 2.460 109 E HA 0.084 4.435 4.350 0.002 0.000 0.200 109 E C -0.178 176.412 176.600 -0.018 0.000 1.011 109 E CA 0.402 56.792 56.400 -0.016 0.000 0.912 109 E CB 0.403 30.105 29.700 0.003 0.000 0.953 109 E HN 0.609 nan 8.360 nan 0.000 0.494 110 K N 0.679 121.085 120.400 0.010 0.000 2.450 110 K HA 0.161 4.483 4.320 0.002 0.000 0.257 110 K C 0.669 177.292 176.600 0.039 0.000 0.953 110 K CA -0.180 56.115 56.287 0.013 0.000 0.844 110 K CB 1.744 34.262 32.500 0.029 0.000 1.103 110 K HN -0.072 nan 8.250 nan 0.000 0.429 111 S N 1.594 117.309 115.700 0.026 0.000 2.399 111 S HA -0.207 4.264 4.470 0.002 0.000 0.231 111 S C 2.053 176.694 174.600 0.068 0.000 1.022 111 S CA 1.028 59.253 58.200 0.042 0.000 0.983 111 S CB -0.261 62.953 63.200 0.024 0.000 0.803 111 S HN 0.622 nan 8.310 nan 0.000 0.480 112 A N 2.411 125.272 122.820 0.067 0.000 1.948 112 A HA -0.183 4.138 4.320 0.002 0.000 0.220 112 A C 1.928 179.605 177.584 0.154 0.000 1.177 112 A CA 1.962 54.055 52.037 0.094 0.000 0.636 112 A CB -0.954 18.095 19.000 0.082 0.000 0.815 112 A HN 0.522 nan 8.150 nan 0.000 0.449 113 D N -0.706 119.791 120.400 0.162 0.000 2.123 113 D HA -0.100 4.541 4.640 0.002 0.000 0.200 113 D C 2.071 178.553 176.300 0.304 0.000 0.976 113 D CA 1.024 55.164 54.000 0.234 0.000 0.831 113 D CB -0.316 40.600 40.800 0.194 0.000 0.974 113 D HN 0.293 nan 8.370 nan 0.000 0.469 114 M N 0.402 120.129 119.600 0.210 0.000 2.082 114 M HA -0.135 4.346 4.480 0.002 0.000 0.258 114 M C 2.033 178.439 176.300 0.176 0.000 1.069 114 M CA 1.460 56.874 55.300 0.190 0.000 1.102 114 M CB -0.760 31.907 32.600 0.112 0.000 1.336 114 M HN 0.060 nan 8.290 nan 0.000 0.404 115 R N -1.376 119.203 120.500 0.132 0.000 2.153 115 R HA -0.063 4.278 4.340 0.002 0.000 0.218 115 R C 2.121 178.450 176.300 0.047 0.000 1.072 115 R CA 0.856 57.004 56.100 0.079 0.000 0.990 115 R CB -0.522 29.810 30.300 0.053 0.000 0.889 115 R HN 0.233 nan 8.270 nan 0.000 0.452 116 F N 0.473 120.366 119.950 -0.095 0.000 2.134 116 F HA -0.133 4.395 4.527 0.002 0.000 0.299 116 F C 1.079 176.668 175.800 -0.351 0.000 1.097 116 F CA 1.429 59.253 58.000 -0.293 0.000 1.264 116 F CB 0.141 38.875 39.000 -0.443 0.000 1.001 116 F HN -0.146 nan 8.300 nan 0.000 0.479 117 F N 0.563 120.650 119.950 0.228 0.000 2.641 117 F HA 0.238 4.766 4.527 0.002 0.000 0.302 117 F C 0.612 176.457 175.800 0.074 0.000 1.098 117 F CA -0.338 57.754 58.000 0.154 0.000 1.318 117 F CB -0.665 38.456 39.000 0.203 0.000 1.035 117 F HN -0.056 nan 8.300 nan 0.000 0.551 118 N N 0.633 119.422 118.700 0.148 0.000 2.776 118 N HA -0.207 4.534 4.740 0.002 0.000 0.249 118 N C -0.332 175.243 175.510 0.109 0.000 1.111 118 N CA 0.342 53.444 53.050 0.087 0.000 0.711 118 N CB -0.995 37.525 38.487 0.055 0.000 1.065 118 N HN 0.182 nan 8.380 nan 0.000 0.556 119 R N 1.196 121.779 120.500 0.137 0.000 2.265 119 R HA 0.377 4.718 4.340 0.002 0.000 0.319 119 R C -2.022 174.330 176.300 0.086 0.000 1.006 119 R CA -1.513 54.653 56.100 0.109 0.000 0.880 119 R CB 0.666 31.033 30.300 0.113 0.000 1.077 119 R HN 0.053 nan 8.270 nan 0.000 0.454 120 P HA 0.036 nan 4.420 nan 0.000 0.276 120 P C 0.164 177.504 177.300 0.068 0.000 1.235 120 P CA -0.197 62.950 63.100 0.079 0.000 0.772 120 P CB 1.269 33.029 31.700 0.100 0.000 0.871 121 T N -0.781 113.807 114.554 0.056 0.000 2.951 121 T HA -0.127 4.224 4.350 0.002 0.000 0.268 121 T C 0.854 175.584 174.700 0.050 0.000 1.073 121 T CA 1.225 63.353 62.100 0.046 0.000 1.134 121 T CB -0.855 68.036 68.868 0.038 0.000 0.884 121 T HN 0.233 nan 8.240 nan 0.000 0.479 122 D N 1.622 122.057 120.400 0.058 0.000 2.363 122 D HA 0.077 4.718 4.640 0.002 0.000 0.226 122 D C 1.115 177.470 176.300 0.091 0.000 1.020 122 D CA 0.657 54.695 54.000 0.063 0.000 0.892 122 D CB 0.033 40.864 40.800 0.053 0.000 0.900 122 D HN 0.626 nan 8.370 nan 0.000 0.531 123 S N -1.386 114.377 115.700 0.106 0.000 3.073 123 S HA 0.051 4.522 4.470 0.002 0.000 0.252 123 S C 1.276 175.900 174.600 0.040 0.000 0.953 123 S CA -0.654 57.633 58.200 0.144 0.000 1.105 123 S CB 0.239 63.618 63.200 0.299 0.000 1.070 123 S HN 0.083 nan 8.310 nan 0.000 0.574 124 Q N 0.985 120.803 119.800 0.030 0.000 2.096 124 Q HA -0.142 4.200 4.340 0.002 0.000 0.204 124 Q C 1.565 177.546 176.000 -0.032 0.000 0.982 124 Q CA 1.927 57.721 55.803 -0.015 0.000 0.850 124 Q CB -0.298 28.448 28.738 0.014 0.000 0.901 124 Q HN 0.630 nan 8.270 nan 0.000 0.422 125 F N 0.493 120.394 119.950 -0.081 0.000 2.206 125 F HA -0.138 4.390 4.527 0.002 0.000 0.298 125 F C 2.158 177.929 175.800 -0.050 0.000 1.090 125 F CA 1.188 59.134 58.000 -0.089 0.000 1.323 125 F CB 0.047 38.989 39.000 -0.095 0.000 1.028 125 F HN 0.122 nan 8.300 nan 0.000 0.492 126 Q N 0.084 119.810 119.800 -0.123 0.000 2.083 126 Q HA -0.111 4.231 4.340 0.002 0.000 0.198 126 Q C 2.320 178.069 176.000 -0.420 0.000 0.969 126 Q CA 1.128 56.839 55.803 -0.154 0.000 0.838 126 Q CB -1.067 27.770 28.738 0.164 0.000 0.900 126 Q HN 0.469 nan 8.270 nan 0.000 0.436 127 L N 0.500 121.272 121.223 -0.753 0.000 1.997 127 L HA -0.211 4.130 4.340 0.002 0.000 0.216 127 L C 2.197 178.799 176.870 -0.446 0.000 1.074 127 L CA 1.830 56.103 54.840 -0.945 0.000 0.763 127 L CB -0.980 40.585 42.059 -0.823 0.000 0.890 127 L HN 0.199 nan 8.230 nan 0.000 0.434 128 F N -0.026 119.618 119.950 -0.510 0.000 2.065 128 F HA -0.312 4.216 4.527 0.002 0.000 0.298 128 F C 2.485 177.951 175.800 -0.556 0.000 1.112 128 F CA 2.239 59.940 58.000 -0.499 0.000 1.212 128 F CB -0.686 37.971 39.000 -0.573 0.000 0.975 128 F HN 0.189 nan 8.300 nan 0.000 0.476 129 S N 0.214 115.481 115.700 -0.721 0.000 2.368 129 S HA -0.192 4.279 4.470 0.002 0.000 0.225 129 S C 1.770 176.210 174.600 -0.266 0.000 1.030 129 S CA 1.370 59.215 58.200 -0.593 0.000 0.999 129 S CB -0.449 62.491 63.200 -0.435 0.000 0.844 129 S HN 0.444 nan 8.310 nan 0.000 0.459 130 E N 0.847 120.913 120.200 -0.223 0.000 2.106 130 E HA -0.062 4.289 4.350 0.002 0.000 0.192 130 E C 2.333 178.829 176.600 -0.173 0.000 0.984 130 E CA 0.620 56.962 56.400 -0.098 0.000 0.806 130 E CB -0.702 29.031 29.700 0.054 0.000 0.750 130 E HN 0.498 nan 8.360 nan 0.000 0.458 131 C N 0.501 119.642 119.300 -0.264 0.000 2.432 131 C HA -0.122 4.339 4.460 0.002 0.000 0.277 131 C C 2.666 177.428 174.990 -0.380 0.000 1.249 131 C CA 0.752 59.568 59.018 -0.336 0.000 1.725 131 C CB -1.222 26.330 27.740 -0.312 0.000 2.028 131 C HN 0.539 nan 8.230 nan 0.000 0.477 132 H N 1.280 120.047 119.070 -0.505 0.000 2.421 132 H HA -0.127 4.430 4.556 0.002 0.000 0.298 132 H C 2.317 177.474 175.328 -0.285 0.000 1.087 132 H CA 1.876 57.653 56.048 -0.451 0.000 1.330 132 H CB -0.249 29.294 29.762 -0.365 0.000 1.388 132 H HN 0.505 nan 8.280 nan 0.000 0.526 133 K N 0.535 120.816 120.400 -0.199 0.000 2.057 133 K HA -0.095 4.226 4.320 0.002 0.000 0.207 133 K C 2.380 178.828 176.600 -0.254 0.000 1.049 133 K CA 1.373 57.563 56.287 -0.162 0.000 0.931 133 K CB -0.025 32.451 32.500 -0.041 0.000 0.714 133 K HN 0.254 nan 8.250 nan 0.000 0.440 134 I N 1.079 121.486 120.570 -0.272 0.000 2.179 134 I HA -0.285 3.886 4.170 0.002 0.000 0.242 134 I C 2.198 178.105 176.117 -0.350 0.000 1.088 134 I CA 1.139 62.283 61.300 -0.260 0.000 1.357 134 I CB -0.170 37.673 38.000 -0.261 0.000 1.051 134 I HN 0.159 nan 8.210 nan 0.000 0.409 135 I N 0.455 120.710 120.570 -0.524 0.000 2.163 135 I HA -0.341 3.830 4.170 0.002 0.000 0.243 135 I C 2.444 177.991 176.117 -0.950 0.000 1.085 135 I CA 1.602 62.432 61.300 -0.783 0.000 1.347 135 I CB -0.652 36.789 38.000 -0.932 0.000 1.044 135 I HN 0.375 nan 8.210 nan 0.000 0.408 136 N N 0.744 118.940 118.700 -0.840 0.000 2.142 136 N HA -0.191 4.550 4.740 0.002 0.000 0.186 136 N C 1.397 176.757 175.510 -0.249 0.000 1.023 136 N CA 1.421 54.133 53.050 -0.563 0.000 0.852 136 N CB -0.003 38.172 38.487 -0.519 0.000 0.998 136 N HN 0.266 nan 8.380 nan 0.000 0.424 137 D N 0.924 121.195 120.400 -0.215 0.000 2.123 137 D HA -0.133 4.508 4.640 0.002 0.000 0.196 137 D C 1.808 178.074 176.300 -0.057 0.000 0.992 137 D CA 1.167 55.112 54.000 -0.092 0.000 0.833 137 D CB -0.406 40.358 40.800 -0.061 0.000 0.954 137 D HN 0.376 nan 8.370 nan 0.000 0.455 138 A N 0.539 123.294 122.820 -0.110 0.000 1.898 138 A HA -0.148 4.174 4.320 0.002 0.000 0.216 138 A C 2.033 179.663 177.584 0.077 0.000 1.181 138 A CA 0.820 52.828 52.037 -0.048 0.000 0.620 138 A CB -0.772 18.182 19.000 -0.078 0.000 0.819 138 A HN 0.075 nan 8.150 nan 0.000 0.442 139 F N 1.242 121.110 119.950 -0.136 0.000 2.126 139 F HA -0.154 4.375 4.527 0.002 0.000 0.299 139 F C 2.964 178.719 175.800 -0.076 0.000 1.096 139 F CA 1.706 59.644 58.000 -0.104 0.000 1.255 139 F CB -1.358 37.581 39.000 -0.103 0.000 0.997 139 F HN 0.439 nan 8.300 nan 0.000 0.479 140 T N -4.277 110.359 114.554 0.137 0.000 3.035 140 T HA -0.028 4.324 4.350 0.002 0.000 0.259 140 T C 1.577 176.292 174.700 0.024 0.000 1.078 140 T CA 1.367 63.508 62.100 0.068 0.000 1.132 140 T CB -0.520 68.381 68.868 0.056 0.000 0.900 140 T HN 0.295 nan 8.240 nan 0.000 0.480 141 T N -3.368 111.194 114.554 0.013 0.000 2.958 141 T HA 0.530 4.881 4.350 0.002 0.000 0.256 141 T C 1.856 176.515 174.700 -0.068 0.000 0.983 141 T CA 0.671 62.788 62.100 0.029 0.000 0.924 141 T CB 0.089 69.024 68.868 0.112 0.000 1.136 141 T HN 0.907 nan 8.240 nan 0.000 0.506 142 G N 0.641 109.285 108.800 -0.260 0.000 2.175 142 G HA2 -0.177 3.784 3.960 0.002 0.000 0.244 142 G HA3 -0.177 3.784 3.960 0.002 0.000 0.244 142 G C -0.234 174.155 174.900 -0.853 0.000 0.982 142 G CA 0.194 44.812 45.100 -0.805 0.000 0.641 142 G HN 0.650 nan 8.290 nan 0.000 0.527 143 Y N -0.568 119.678 120.300 -0.089 0.000 2.588 143 Y HA 0.668 5.220 4.550 0.002 0.000 0.343 143 Y C 0.649 176.555 175.900 0.010 0.000 1.065 143 Y CA -0.660 57.435 58.100 -0.008 0.000 1.038 143 Y CB 1.724 40.183 38.460 -0.002 0.000 1.297 143 Y HN 0.834 nan 8.280 nan 0.000 0.467 144 C N -0.316 119.114 119.300 0.217 0.000 3.241 144 C HA 0.789 5.250 4.460 0.002 0.000 0.312 144 C C -1.127 174.015 174.990 0.254 0.000 1.350 144 C CA -0.584 58.536 59.018 0.170 0.000 1.415 144 C CB 1.892 29.688 27.740 0.093 0.000 1.770 144 C HN 1.118 nan 8.230 nan 0.000 0.466 145 H N 1.305 120.380 119.070 0.008 0.000 2.980 145 H HA 0.335 4.893 4.556 0.002 0.000 0.254 145 H C -2.869 172.362 175.328 -0.162 0.000 1.406 145 H CA -0.607 55.414 56.048 -0.045 0.000 1.479 145 H CB 0.938 30.705 29.762 0.009 0.000 2.097 145 H HN 0.812 nan 8.280 nan 0.000 0.658 146 P HA 0.170 nan 4.420 nan 0.000 0.277 146 P C -0.344 176.805 177.300 -0.252 0.000 1.240 146 P CA -0.466 62.471 63.100 -0.272 0.000 0.798 146 P CB 1.288 32.777 31.700 -0.351 0.000 0.979 147 N N 1.560 120.146 118.700 -0.189 0.000 2.687 147 N HA 0.090 4.831 4.740 0.002 0.000 0.275 147 N C -0.957 174.492 175.510 -0.102 0.000 1.789 147 N CA -0.366 52.598 53.050 -0.143 0.000 0.806 147 N CB -0.270 38.119 38.487 -0.164 0.000 1.256 147 N HN 0.541 nan 8.380 nan 0.000 0.500 148 N N -1.573 117.077 118.700 -0.084 0.000 3.091 148 N HA 0.410 5.151 4.740 0.002 0.000 0.329 148 N C 0.203 175.621 175.510 -0.152 0.000 1.430 148 N CA -0.563 52.437 53.050 -0.084 0.000 0.755 148 N CB 0.518 38.997 38.487 -0.014 0.000 1.626 148 N HN -0.297 nan 8.380 nan 0.000 0.614 149 D N -1.174 119.050 120.400 -0.292 0.000 2.269 149 D HA 0.039 4.680 4.640 0.002 0.000 0.208 149 D C 0.788 176.747 176.300 -0.570 0.000 0.963 149 D CA 1.054 54.775 54.000 -0.465 0.000 0.864 149 D CB -0.158 40.258 40.800 -0.641 0.000 0.936 149 D HN 0.397 nan 8.370 nan 0.000 0.505 150 F N -0.843 119.020 119.950 -0.145 0.000 2.220 150 F HA 0.111 4.639 4.527 0.002 0.000 0.290 150 F C 0.433 175.858 175.800 -0.625 0.000 1.080 150 F CA 0.356 58.159 58.000 -0.329 0.000 1.318 150 F CB -0.147 38.730 39.000 -0.205 0.000 1.063 150 F HN -0.187 nan 8.300 nan 0.000 0.498 151 Y N -1.028 119.317 120.300 0.074 0.000 2.406 151 Y HA 0.517 5.069 4.550 0.002 0.000 0.340 151 Y C -0.256 175.546 175.900 -0.163 0.000 0.975 151 Y CA -1.198 56.889 58.100 -0.022 0.000 1.056 151 Y CB 2.153 40.565 38.460 -0.079 0.000 1.210 151 Y HN -0.313 nan 8.280 nan 0.000 0.448 152 S N 5.045 120.746 115.700 0.001 0.000 2.750 152 S HA 0.793 5.264 4.470 0.002 0.000 0.276 152 S C -1.565 173.077 174.600 0.070 0.000 1.165 152 S CA -0.506 57.647 58.200 -0.078 0.000 1.047 152 S CB -0.151 63.039 63.200 -0.016 0.000 1.056 152 S HN 0.531 nan 8.310 nan 0.000 0.481 153 F N 1.868 121.920 119.950 0.170 0.000 2.713 153 F HA 0.821 5.349 4.527 0.003 0.000 0.311 153 F C -3.114 172.779 175.800 0.155 0.000 1.141 153 F CA -2.429 55.657 58.000 0.143 0.000 0.939 153 F CB -0.325 38.758 39.000 0.139 0.000 1.325 153 F HN 0.253 nan 8.300 nan 0.000 0.453 154 P HA 0.141 nan 4.420 nan 0.000 0.272 154 P C -1.002 176.290 177.300 -0.012 0.000 1.240 154 P CA -0.560 62.587 63.100 0.078 0.000 0.791 154 P CB 0.599 32.325 31.700 0.043 0.000 0.978 155 K N 1.935 122.009 120.400 -0.543 0.000 2.491 155 K HA 0.097 4.419 4.320 0.002 0.000 0.279 155 K C -0.144 176.480 176.600 0.039 0.000 1.026 155 K CA 0.335 56.438 56.287 -0.307 0.000 1.070 155 K CB -0.667 31.591 32.500 -0.402 0.000 0.887 155 K HN 0.418 nan 8.250 nan 0.000 0.481 156 I N 0.044 120.727 120.570 0.189 0.000 2.647 156 I HA 0.304 4.476 4.170 0.002 0.000 0.295 156 I C -0.427 175.819 176.117 0.214 0.000 1.078 156 I CA -0.977 60.432 61.300 0.180 0.000 1.048 156 I CB 2.125 40.188 38.000 0.104 0.000 1.239 156 I HN 0.358 nan 8.210 nan 0.000 0.421 157 S N 3.484 119.258 115.700 0.123 0.000 2.505 157 S HA 0.420 4.891 4.470 0.002 0.000 0.276 157 S C -0.284 174.261 174.600 -0.093 0.000 1.274 157 S CA -0.385 57.701 58.200 -0.191 0.000 1.053 157 S CB 0.554 63.722 63.200 -0.053 0.000 0.919 157 S HN 0.443 nan 8.310 nan 0.000 0.490 158 V N 7.367 127.214 119.914 -0.111 0.000 2.318 158 V HA 0.374 4.495 4.120 0.002 0.000 0.271 158 V C -0.178 175.923 176.094 0.012 0.000 1.030 158 V CA -0.903 61.372 62.300 -0.042 0.000 0.844 158 V CB 0.690 32.490 31.823 -0.038 0.000 1.015 158 V HN 0.778 nan 8.190 nan 0.000 0.460 159 N N 6.218 124.889 118.700 -0.049 0.000 2.417 159 N HA 0.567 5.308 4.740 0.002 0.000 0.300 159 N C -2.508 172.962 175.510 -0.066 0.000 1.102 159 N CA -1.366 51.628 53.050 -0.095 0.000 0.886 159 N CB 2.016 40.413 38.487 -0.149 0.000 1.203 159 N HN 0.357 nan 8.380 nan 0.000 0.496 160 P HA 0.191 nan 4.420 nan 0.000 0.276 160 P C -0.483 176.817 177.300 -0.000 0.000 1.244 160 P CA -0.100 62.946 63.100 -0.091 0.000 0.801 160 P CB 0.830 32.497 31.700 -0.054 0.000 1.006 161 H N -0.454 118.579 119.070 -0.061 0.000 2.852 161 H HA 0.265 4.822 4.556 0.002 0.000 0.362 161 H C 0.763 176.075 175.328 -0.026 0.000 1.122 161 H CA -0.783 55.228 56.048 -0.061 0.000 1.419 161 H CB 0.494 30.214 29.762 -0.071 0.000 1.401 161 H HN 0.539 nan 8.280 nan 0.000 0.609 162 A N 2.570 125.446 122.820 0.093 0.000 2.498 162 A HA -0.046 4.275 4.320 0.002 0.000 0.239 162 A C 0.838 178.473 177.584 0.084 0.000 1.068 162 A CA -0.160 51.897 52.037 0.033 0.000 0.766 162 A CB -0.151 18.806 19.000 -0.071 0.000 1.003 162 A HN 0.844 nan 8.150 nan 0.000 0.497 163 F N 1.952 121.882 119.950 -0.034 0.000 2.206 163 F HA 0.017 4.546 4.527 0.003 0.000 0.298 163 F C 1.267 177.058 175.800 -0.015 0.000 1.090 163 F CA 1.646 59.637 58.000 -0.015 0.000 1.323 163 F CB 0.041 39.034 39.000 -0.012 0.000 1.028 163 F HN 0.441 nan 8.300 nan 0.000 0.492 164 T N 1.700 116.347 114.554 0.155 0.000 2.780 164 T HA 0.122 4.474 4.350 0.002 0.000 0.294 164 T C -0.571 174.115 174.700 -0.023 0.000 0.949 164 T CA -0.485 61.653 62.100 0.062 0.000 1.074 164 T CB 1.169 70.104 68.868 0.112 0.000 0.910 164 T HN 0.100 nan 8.240 nan 0.000 0.501 165 E N 1.998 122.169 120.200 -0.048 0.000 2.415 165 E HA 0.347 4.698 4.350 0.002 0.000 0.260 165 E C 1.267 177.864 176.600 -0.005 0.000 1.016 165 E CA 1.034 57.413 56.400 -0.035 0.000 0.924 165 E CB -0.492 29.185 29.700 -0.038 0.000 0.961 165 E HN 0.851 nan 8.360 nan 0.000 0.459 166 G N 2.653 111.456 108.800 0.006 0.000 2.175 166 G HA2 -0.064 3.897 3.960 0.002 0.000 0.244 166 G HA3 -0.064 3.897 3.960 0.002 0.000 0.244 166 G C 0.765 175.688 174.900 0.038 0.000 0.982 166 G CA 0.100 45.225 45.100 0.042 0.000 0.641 166 G HN 1.682 nan 8.290 nan 0.000 0.527 167 G N -0.642 108.113 108.800 -0.075 0.000 2.757 167 G HA2 0.282 4.244 3.960 0.002 0.000 0.638 167 G HA3 0.282 4.244 3.960 0.002 0.000 0.638 167 G C -1.942 172.782 174.900 -0.293 0.000 1.344 167 G CA 0.095 44.976 45.100 -0.366 0.000 0.855 167 G HN 0.980 nan 8.290 nan 0.000 0.537 168 P HA 0.457 nan 4.420 nan 0.000 0.269 168 P C 0.481 177.790 177.300 0.015 0.000 1.215 168 P CA 0.694 63.718 63.100 -0.126 0.000 0.780 168 P CB 0.478 32.153 31.700 -0.042 0.000 0.898 169 A N 3.186 126.064 122.820 0.097 0.000 2.520 169 A HA 0.098 4.419 4.320 0.002 0.000 0.235 169 A C 0.309 178.071 177.584 0.296 0.000 1.065 169 A CA 0.282 52.427 52.037 0.180 0.000 0.764 169 A CB -0.396 18.696 19.000 0.153 0.000 1.002 169 A HN 0.569 nan 8.150 nan 0.000 0.502 170 Q N -0.364 119.663 119.800 0.379 0.000 2.348 170 Q HA 0.742 5.083 4.340 0.002 0.000 0.271 170 Q C -1.225 175.034 176.000 0.431 0.000 1.067 170 Q CA -0.438 55.651 55.803 0.477 0.000 0.839 170 Q CB 2.356 31.495 28.738 0.668 0.000 1.354 170 Q HN 0.779 nan 8.270 nan 0.000 0.447 171 F N -2.189 117.871 119.950 0.183 0.000 2.654 171 F HA 0.752 5.280 4.527 0.002 0.000 0.308 171 F C -1.699 173.878 175.800 -0.372 0.000 1.108 171 F CA -1.230 56.746 58.000 -0.039 0.000 0.957 171 F CB 0.865 39.824 39.000 -0.068 0.000 1.309 171 F HN 0.331 nan 8.300 nan 0.000 0.446 172 V N 2.010 121.744 119.914 -0.299 0.000 2.680 172 V HA 0.431 4.552 4.120 0.002 0.000 0.309 172 V C -0.705 175.195 176.094 -0.323 0.000 1.052 172 V CA -0.826 61.076 62.300 -0.663 0.000 0.908 172 V CB 1.829 33.299 31.823 -0.589 0.000 1.001 172 V HN 0.976 nan 8.190 nan 0.000 0.431 173 N N 4.223 122.730 118.700 -0.320 0.000 2.452 173 N HA 0.261 5.002 4.740 0.002 0.000 0.266 173 N C 0.149 175.507 175.510 -0.254 0.000 1.209 173 N CA 0.204 53.133 53.050 -0.202 0.000 0.929 173 N CB 0.914 39.318 38.487 -0.137 0.000 1.063 173 N HN 0.895 nan 8.380 nan 0.000 0.472 174 A N 3.246 125.884 122.820 -0.303 0.000 2.797 174 A HA 0.102 4.423 4.320 0.002 0.000 0.296 174 A C 1.167 178.522 177.584 -0.383 0.000 1.580 174 A CA -0.301 51.471 52.037 -0.443 0.000 1.277 174 A CB -0.490 18.200 19.000 -0.517 0.000 1.101 174 A HN 0.814 nan 8.150 nan 0.000 0.562 175 T N -1.814 112.525 114.554 -0.359 0.000 2.971 175 T HA 0.354 4.705 4.350 0.002 0.000 0.252 175 T C 0.595 175.200 174.700 -0.159 0.000 1.022 175 T CA 0.572 62.560 62.100 -0.186 0.000 0.980 175 T CB -0.251 68.519 68.868 -0.164 0.000 1.044 175 T HN 1.292 nan 8.240 nan 0.000 0.501 176 S N -0.508 115.001 115.700 -0.319 0.000 2.567 176 S HA 0.471 4.942 4.470 0.002 0.000 0.270 176 S C 0.071 174.545 174.600 -0.209 0.000 1.152 176 S CA -1.062 57.047 58.200 -0.151 0.000 0.835 176 S CB 1.900 65.020 63.200 -0.133 0.000 1.115 176 S HN 0.035 nan 8.310 nan 0.000 0.459 177 K N 0.782 121.191 120.400 0.015 0.000 2.147 177 K HA -0.109 4.212 4.320 0.002 0.000 0.205 177 K C 1.872 178.428 176.600 -0.073 0.000 1.049 177 K CA 1.629 57.942 56.287 0.043 0.000 0.936 177 K CB -0.199 32.367 32.500 0.111 0.000 0.722 177 K HN 0.766 nan 8.250 nan 0.000 0.446 178 E N 0.707 120.797 120.200 -0.183 0.000 2.051 178 E HA -0.177 4.174 4.350 0.002 0.000 0.192 178 E C 1.936 178.379 176.600 -0.263 0.000 0.991 178 E CA 1.130 57.302 56.400 -0.380 0.000 0.799 178 E CB 0.174 29.468 29.700 -0.677 0.000 0.748 178 E HN 0.019 nan 8.360 nan 0.000 0.449 179 V N 0.409 120.229 119.914 -0.157 0.000 2.343 179 V HA -0.236 3.886 4.120 0.002 0.000 0.247 179 V C 2.393 178.597 176.094 0.184 0.000 1.051 179 V CA 1.378 63.722 62.300 0.073 0.000 1.036 179 V CB -0.228 31.477 31.823 -0.196 0.000 0.654 179 V HN 0.211 nan 8.190 nan 0.000 0.451 180 V N -0.258 119.646 119.914 -0.017 0.000 2.332 180 V HA -0.321 3.800 4.120 0.002 0.000 0.248 180 V C 2.404 178.592 176.094 0.157 0.000 1.055 180 V CA 2.378 64.706 62.300 0.046 0.000 1.038 180 V CB -0.584 31.198 31.823 -0.068 0.000 0.651 180 V HN 0.622 nan 8.190 nan 0.000 0.450 181 E N -1.244 119.020 120.200 0.108 0.000 2.047 181 E HA -0.274 4.078 4.350 0.002 0.000 0.191 181 E C 1.971 178.633 176.600 0.104 0.000 0.987 181 E CA 1.575 58.018 56.400 0.071 0.000 0.799 181 E CB -0.216 29.511 29.700 0.045 0.000 0.752 181 E HN 0.716 nan 8.360 nan 0.000 0.449 182 W N 1.288 122.617 121.300 0.049 0.000 2.318 182 W HA -0.287 4.375 4.660 0.002 0.000 0.313 182 W C 2.170 178.738 176.519 0.082 0.000 1.221 182 W CA 2.643 60.073 57.345 0.142 0.000 1.266 182 W CB -0.555 29.156 29.460 0.417 0.000 1.150 182 W HN 0.110 nan 8.180 nan 0.000 0.496 183 A N 0.641 123.570 122.820 0.182 0.000 1.902 183 A HA -0.053 4.269 4.320 0.002 0.000 0.217 183 A C 2.116 179.675 177.584 -0.041 0.000 1.181 183 A CA 2.680 54.714 52.037 -0.005 0.000 0.623 183 A CB -1.599 17.580 19.000 0.298 0.000 0.818 183 A HN 0.494 nan 8.150 nan 0.000 0.443 184 A N -0.052 122.677 122.820 -0.152 0.000 1.883 184 A HA -0.197 4.124 4.320 0.002 0.000 0.217 184 A C 2.090 179.424 177.584 -0.418 0.000 1.186 184 A CA 1.902 53.523 52.037 -0.694 0.000 0.624 184 A CB -0.488 18.014 19.000 -0.829 0.000 0.822 184 A HN 0.545 nan 8.150 nan 0.000 0.444 185 K N -0.632 119.554 120.400 -0.356 0.000 2.209 185 K HA 0.002 4.323 4.320 0.002 0.000 0.204 185 K C 1.454 177.875 176.600 -0.298 0.000 1.048 185 K CA 1.130 57.186 56.287 -0.385 0.000 0.940 185 K CB -0.253 31.975 32.500 -0.453 0.000 0.729 185 K HN 0.479 nan 8.250 nan 0.000 0.451 186 L N -0.718 120.307 121.223 -0.329 0.000 2.529 186 L HA 0.124 4.465 4.340 0.002 0.000 0.223 186 L C 1.044 177.833 176.870 -0.135 0.000 1.113 186 L CA 0.234 54.904 54.840 -0.283 0.000 0.861 186 L CB 0.161 41.926 42.059 -0.490 0.000 1.012 186 L HN 0.386 nan 8.230 nan 0.000 0.461 187 G N 1.026 109.773 108.800 -0.089 0.000 2.160 187 G HA2 -0.283 3.679 3.960 0.002 0.000 0.251 187 G HA3 -0.283 3.679 3.960 0.002 0.000 0.251 187 G C 0.136 175.112 174.900 0.127 0.000 1.008 187 G CA -0.100 45.022 45.100 0.037 0.000 0.724 187 G HN 0.219 nan 8.290 nan 0.000 0.514 188 L N 0.997 122.299 121.223 0.132 0.000 2.349 188 L HA 0.406 4.748 4.340 0.002 0.000 0.275 188 L C -1.605 175.397 176.870 0.221 0.000 1.115 188 L CA -2.131 52.803 54.840 0.157 0.000 0.820 188 L CB 1.101 43.211 42.059 0.085 0.000 1.135 188 L HN -0.065 nan 8.230 nan 0.000 0.445 189 P HA 0.219 nan 4.420 nan 0.000 0.275 189 P C -0.897 176.463 177.300 0.099 0.000 1.228 189 P CA -0.243 62.910 63.100 0.088 0.000 0.786 189 P CB 0.670 32.397 31.700 0.045 0.000 0.927 190 L N 1.438 122.697 121.223 0.058 0.000 2.344 190 L HA 0.556 4.897 4.340 0.002 0.000 0.272 190 L C 0.185 176.863 176.870 -0.321 0.000 1.035 190 L CA -1.100 53.539 54.840 -0.335 0.000 0.807 190 L CB 1.718 43.167 42.059 -1.016 0.000 1.237 190 L HN 0.104 nan 8.230 nan 0.000 0.442 191 V N 2.478 122.232 119.914 -0.268 0.000 2.398 191 V HA 0.429 4.550 4.120 0.002 0.000 0.286 191 V C -0.589 175.286 176.094 -0.365 0.000 1.026 191 V CA -0.310 61.843 62.300 -0.246 0.000 0.868 191 V CB 1.102 32.920 31.823 -0.008 0.000 0.982 191 V HN 0.402 nan 8.190 nan 0.000 0.443 192 F N 5.892 125.794 119.950 -0.081 0.000 2.384 192 F HA 0.649 5.178 4.527 0.002 0.000 0.338 192 F C 0.675 176.443 175.800 -0.053 0.000 1.103 192 F CA -0.451 57.519 58.000 -0.051 0.000 1.157 192 F CB 1.019 39.991 39.000 -0.047 0.000 1.167 192 F HN 0.359 nan 8.300 nan 0.000 0.529 193 R N 3.115 123.693 120.500 0.130 0.000 2.428 193 R HA 0.149 4.490 4.340 0.002 0.000 0.294 193 R C 0.921 177.188 176.300 -0.056 0.000 1.000 193 R CA -0.663 55.426 56.100 -0.017 0.000 0.960 193 R CB 0.606 30.838 30.300 -0.114 0.000 1.076 193 R HN 0.868 nan 8.270 nan 0.000 0.475 194 W N 3.275 124.555 121.300 -0.033 0.000 2.364 194 W HA -0.167 4.494 4.660 0.002 0.000 0.281 194 W C 0.046 176.567 176.519 0.004 0.000 1.219 194 W CA 1.534 58.865 57.345 -0.022 0.000 1.220 194 W CB -0.244 29.206 29.460 -0.016 0.000 1.127 194 W HN 0.600 nan 8.180 nan 0.000 0.556 195 D N -0.260 119.564 120.400 -0.960 0.000 2.350 195 D HA -0.040 4.601 4.640 0.002 0.000 0.213 195 D C -0.095 176.024 176.300 -0.301 0.000 1.031 195 D CA 0.080 53.591 54.000 -0.814 0.000 0.861 195 D CB -0.530 39.554 40.800 -1.192 0.000 0.926 195 D HN -0.064 nan 8.370 nan 0.000 0.520 196 D N 1.502 121.801 120.400 -0.170 0.000 2.339 196 D HA 0.073 4.715 4.640 0.002 0.000 0.245 196 D C 0.548 176.798 176.300 -0.084 0.000 1.115 196 D CA -0.015 53.950 54.000 -0.059 0.000 0.917 196 D CB 1.664 42.480 40.800 0.027 0.000 1.192 196 D HN 0.137 nan 8.370 nan 0.000 0.428 197 S N 1.682 117.326 115.700 -0.092 0.000 2.579 197 S HA 0.039 4.510 4.470 0.002 0.000 0.275 197 S C 1.257 175.799 174.600 -0.097 0.000 1.345 197 S CA -0.619 57.523 58.200 -0.097 0.000 1.031 197 S CB 0.860 64.000 63.200 -0.099 0.000 0.892 197 S HN 0.307 nan 8.310 nan 0.000 0.529 198 N N 2.001 120.646 118.700 -0.092 0.000 2.096 198 N HA -0.207 4.535 4.740 0.002 0.000 0.195 198 N C 1.949 177.381 175.510 -0.130 0.000 1.017 198 N CA 1.906 54.891 53.050 -0.109 0.000 0.870 198 N CB -1.178 37.254 38.487 -0.093 0.000 1.024 198 N HN 0.862 nan 8.380 nan 0.000 0.434 199 A N 0.518 123.268 122.820 -0.117 0.000 1.873 199 A HA -0.182 4.140 4.320 0.002 0.000 0.215 199 A C 2.239 179.722 177.584 -0.169 0.000 1.186 199 A CA 1.669 53.632 52.037 -0.124 0.000 0.616 199 A CB -0.687 18.253 19.000 -0.099 0.000 0.823 199 A HN 0.273 nan 8.150 nan 0.000 0.442 200 Q N 0.073 119.757 119.800 -0.194 0.000 2.096 200 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 200 Q C 2.162 177.931 176.000 -0.386 0.000 0.982 200 Q CA 2.069 57.675 55.803 -0.328 0.000 0.850 200 Q CB -0.294 28.282 28.738 -0.270 0.000 0.901 200 Q HN 0.671 nan 8.270 nan 0.000 0.422 201 R N -0.298 120.082 120.500 -0.201 0.000 2.115 201 R HA -0.071 4.271 4.340 0.002 0.000 0.230 201 R C 2.309 178.456 176.300 -0.255 0.000 1.111 201 R CA 1.289 57.309 56.100 -0.133 0.000 0.976 201 R CB -0.209 29.964 30.300 -0.212 0.000 0.870 201 R HN 0.204 nan 8.270 nan 0.000 0.445 202 K N 1.321 121.583 120.400 -0.230 0.000 2.025 202 K HA -0.194 4.128 4.320 0.002 0.000 0.207 202 K C 2.013 178.560 176.600 -0.090 0.000 1.049 202 K CA 1.418 57.598 56.287 -0.178 0.000 0.933 202 K CB 0.047 32.462 32.500 -0.143 0.000 0.714 202 K HN 0.117 nan 8.250 nan 0.000 0.438 203 E N -0.453 119.677 120.200 -0.115 0.000 2.058 203 E HA -0.231 4.120 4.350 0.002 0.000 0.194 203 E C 1.815 178.458 176.600 0.073 0.000 0.997 203 E CA 1.409 57.768 56.400 -0.069 0.000 0.801 203 E CB -0.111 29.488 29.700 -0.167 0.000 0.746 203 E HN 0.330 nan 8.360 nan 0.000 0.450 204 Y N 0.256 120.616 120.300 0.100 0.000 2.181 204 Y HA -0.105 4.446 4.550 0.002 0.000 0.288 204 Y C 2.428 178.488 175.900 0.267 0.000 1.146 204 Y CA 0.822 59.039 58.100 0.195 0.000 1.164 204 Y CB -1.203 37.423 38.460 0.277 0.000 0.982 204 Y HN 0.162 nan 8.280 nan 0.000 0.515 205 A N 0.136 123.192 122.820 0.393 0.000 1.917 205 A HA -0.182 4.140 4.320 0.002 0.000 0.219 205 A C 2.648 180.389 177.584 0.263 0.000 1.182 205 A CA 2.121 54.317 52.037 0.264 0.000 0.633 205 A CB -1.428 17.532 19.000 -0.067 0.000 0.819 205 A HN 0.475 nan 8.150 nan 0.000 0.448 206 G N -0.708 108.202 108.800 0.184 0.000 2.408 206 G HA2 0.007 3.968 3.960 0.002 0.000 0.215 206 G HA3 0.007 3.968 3.960 0.002 0.000 0.215 206 G C 1.453 176.490 174.900 0.229 0.000 1.156 206 G CA 0.982 46.186 45.100 0.173 0.000 0.793 206 G HN 0.467 nan 8.290 nan 0.000 0.535 207 L N -0.198 121.162 121.223 0.228 0.000 1.989 207 L HA -0.041 4.301 4.340 0.002 0.000 0.211 207 L C 2.455 179.466 176.870 0.234 0.000 1.071 207 L CA 1.895 56.860 54.840 0.209 0.000 0.749 207 L CB -1.022 41.171 42.059 0.223 0.000 0.890 207 L HN 0.327 nan 8.230 nan 0.000 0.431 208 Y N -0.234 120.171 120.300 0.175 0.000 2.040 208 Y HA -0.400 4.152 4.550 0.002 0.000 0.275 208 Y C 2.893 178.914 175.900 0.203 0.000 1.171 208 Y CA 2.529 60.731 58.100 0.170 0.000 1.123 208 Y CB -0.625 37.940 38.460 0.175 0.000 0.963 208 Y HN 0.447 nan 8.280 nan 0.000 0.493 209 H N 0.114 119.392 119.070 0.347 0.000 2.352 209 H HA -0.183 4.374 4.556 0.002 0.000 0.299 209 H C 2.210 177.596 175.328 0.096 0.000 1.097 209 H CA 1.843 58.032 56.048 0.234 0.000 1.311 209 H CB -0.005 29.885 29.762 0.213 0.000 1.377 209 H HN 0.743 nan 8.280 nan 0.000 0.504 210 E N 0.212 120.499 120.200 0.145 0.000 2.046 210 E HA -0.091 4.260 4.350 0.002 0.000 0.190 210 E C 2.323 178.930 176.600 0.012 0.000 0.982 210 E CA 1.241 57.675 56.400 0.057 0.000 0.800 210 E CB -0.490 29.269 29.700 0.097 0.000 0.756 210 E HN 0.198 nan 8.360 nan 0.000 0.449 211 V N 2.139 122.069 119.914 0.026 0.000 2.324 211 V HA -0.315 3.806 4.120 0.002 0.000 0.250 211 V C 2.731 178.839 176.094 0.025 0.000 1.060 211 V CA 2.043 64.374 62.300 0.053 0.000 1.042 211 V CB -1.007 30.818 31.823 0.004 0.000 0.650 211 V HN 0.509 nan 8.190 nan 0.000 0.450 212 A N -0.808 121.924 122.820 -0.147 0.000 1.858 212 A HA -0.330 3.991 4.320 0.002 0.000 0.216 212 A C 2.222 179.752 177.584 -0.090 0.000 1.190 212 A CA 2.284 54.218 52.037 -0.173 0.000 0.617 212 A CB -0.627 18.215 19.000 -0.264 0.000 0.827 212 A HN 0.557 nan 8.150 nan 0.000 0.443 213 Q N -0.737 118.979 119.800 -0.140 0.000 2.045 213 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 213 Q C 2.245 178.207 176.000 -0.063 0.000 0.991 213 Q CA 2.198 57.931 55.803 -0.118 0.000 0.851 213 Q CB -0.472 28.176 28.738 -0.150 0.000 0.911 213 Q HN 0.648 nan 8.270 nan 0.000 0.418 214 A N -0.691 122.096 122.820 -0.055 0.000 2.042 214 A HA -0.246 4.075 4.320 0.002 0.000 0.222 214 A C 1.183 178.646 177.584 -0.202 0.000 1.167 214 A CA 2.113 54.081 52.037 -0.113 0.000 0.649 214 A CB -0.609 18.318 19.000 -0.121 0.000 0.809 214 A HN 0.573 nan 8.150 nan 0.000 0.457 215 H N -2.853 116.180 119.070 -0.062 0.000 2.755 215 H HA 0.379 4.937 4.556 0.002 0.000 0.273 215 H C 1.394 176.690 175.328 -0.053 0.000 1.055 215 H CA 0.499 56.514 56.048 -0.055 0.000 1.191 215 H CB 0.618 30.340 29.762 -0.067 0.000 1.536 215 H HN 0.578 nan 8.280 nan 0.000 0.529 216 G N 0.902 109.721 108.800 0.031 0.000 2.153 216 G HA2 -0.288 3.673 3.960 0.002 0.000 0.252 216 G HA3 -0.288 3.673 3.960 0.002 0.000 0.252 216 G C -0.055 174.848 174.900 0.004 0.000 0.994 216 G CA 0.429 45.533 45.100 0.006 0.000 0.698 216 G HN 0.222 nan 8.290 nan 0.000 0.521 217 V N 1.132 121.044 119.914 -0.003 0.000 2.408 217 V HA 0.321 4.442 4.120 0.002 0.000 0.267 217 V C 0.601 176.682 176.094 -0.021 0.000 1.047 217 V CA -0.634 61.652 62.300 -0.023 0.000 0.937 217 V CB 1.586 33.373 31.823 -0.061 0.000 0.999 217 V HN 0.352 nan 8.190 nan 0.000 0.472 218 D N 4.649 125.047 120.400 -0.004 0.000 2.348 218 D HA 0.045 4.686 4.640 0.002 0.000 0.259 218 D C 0.787 177.105 176.300 0.031 0.000 1.296 218 D CA -0.010 53.996 54.000 0.010 0.000 0.931 218 D CB 1.331 42.139 40.800 0.013 0.000 1.067 218 D HN 0.480 nan 8.370 nan 0.000 0.503 219 V N 1.754 121.700 119.914 0.054 0.000 3.342 219 V HA 0.079 4.200 4.120 0.002 0.000 0.322 219 V C 1.638 177.792 176.094 0.100 0.000 1.370 219 V CA 0.503 62.873 62.300 0.116 0.000 1.170 219 V CB -0.428 31.553 31.823 0.263 0.000 1.101 219 V HN 0.435 nan 8.190 nan 0.000 0.442 220 S N 0.132 115.874 115.700 0.070 0.000 2.423 220 S HA -0.108 4.363 4.470 0.002 0.000 0.231 220 S C 1.605 176.224 174.600 0.032 0.000 1.014 220 S CA 0.961 59.199 58.200 0.063 0.000 0.965 220 S CB -0.366 62.866 63.200 0.052 0.000 0.785 220 S HN 0.626 nan 8.310 nan 0.000 0.495 221 Q N 0.878 120.689 119.800 0.019 0.000 2.220 221 Q HA 0.375 4.717 4.340 0.002 0.000 0.205 221 Q C -0.321 175.662 176.000 -0.029 0.000 0.865 221 Q CA -0.056 55.746 55.803 -0.002 0.000 0.960 221 Q CB 0.587 29.329 28.738 0.007 0.000 1.097 221 Q HN 0.408 nan 8.270 nan 0.000 0.493 222 V N 2.665 122.550 119.914 -0.048 0.000 2.470 222 V HA 0.077 4.198 4.120 0.002 0.000 0.276 222 V C 0.576 176.518 176.094 -0.254 0.000 1.040 222 V CA 0.165 62.384 62.300 -0.136 0.000 1.008 222 V CB 0.344 32.083 31.823 -0.141 0.000 0.990 222 V HN 0.108 nan 8.190 nan 0.000 0.477 223 R N 5.079 125.457 120.500 -0.204 0.000 2.287 223 R HA 0.340 4.681 4.340 0.002 0.000 0.327 223 R C -0.259 175.911 176.300 -0.218 0.000 1.109 223 R CA -0.602 55.382 56.100 -0.193 0.000 1.013 223 R CB 0.298 30.525 30.300 -0.121 0.000 1.126 223 R HN 0.699 nan 8.270 nan 0.000 0.503 224 H N 2.183 121.202 119.070 -0.085 0.000 2.679 224 H HA 0.193 4.751 4.556 0.002 0.000 0.369 224 H C 0.216 175.484 175.328 -0.101 0.000 1.178 224 H CA 0.164 56.145 56.048 -0.113 0.000 1.419 224 H CB 0.952 30.730 29.762 0.027 0.000 1.458 224 H HN 0.273 nan 8.280 nan 0.000 0.605 225 K N 1.248 121.641 120.400 -0.012 0.000 2.267 225 K HA 0.474 4.795 4.320 0.002 0.000 0.246 225 K C -0.815 175.829 176.600 0.073 0.000 0.954 225 K CA -1.013 55.225 56.287 -0.082 0.000 0.824 225 K CB 2.361 34.668 32.500 -0.322 0.000 1.167 225 K HN 0.154 nan 8.250 nan 0.000 0.431 226 L N 0.649 121.905 121.223 0.054 0.000 2.362 226 L HA 0.459 4.801 4.340 0.002 0.000 0.271 226 L C -0.743 176.126 176.870 -0.002 0.000 1.002 226 L CA 0.013 54.913 54.840 0.099 0.000 0.818 226 L CB 2.096 44.206 42.059 0.085 0.000 1.298 226 L HN 0.812 nan 8.230 nan 0.000 0.420 227 T N 2.796 117.337 114.554 -0.021 0.000 2.859 227 T HA 0.785 5.137 4.350 0.002 0.000 0.281 227 T C -0.413 174.364 174.700 0.127 0.000 1.005 227 T CA -0.695 61.347 62.100 -0.097 0.000 1.025 227 T CB 1.116 69.615 68.868 -0.615 0.000 0.977 227 T HN 0.594 nan 8.240 nan 0.000 0.458 228 L N 1.832 123.179 121.223 0.207 0.000 2.424 228 L HA 0.509 4.850 4.340 0.002 0.000 0.258 228 L C -0.630 176.256 176.870 0.028 0.000 0.995 228 L CA -1.338 53.598 54.840 0.160 0.000 0.821 228 L CB 2.327 44.417 42.059 0.051 0.000 1.383 228 L HN 0.565 nan 8.230 nan 0.000 0.410 229 L N 2.276 123.424 121.223 -0.126 0.000 2.371 229 L HA 0.515 4.856 4.340 0.002 0.000 0.272 229 L C -0.634 176.019 176.870 -0.362 0.000 1.124 229 L CA -0.718 53.886 54.840 -0.393 0.000 0.816 229 L CB 1.437 43.241 42.059 -0.424 0.000 1.129 229 L HN 0.225 nan 8.230 nan 0.000 0.448 230 V N 2.533 122.132 119.914 -0.526 0.000 2.483 230 V HA 0.355 4.477 4.120 0.002 0.000 0.297 230 V C -0.553 175.346 176.094 -0.325 0.000 1.027 230 V CA -0.599 61.441 62.300 -0.433 0.000 0.855 230 V CB 1.760 33.197 31.823 -0.643 0.000 0.995 230 V HN 0.842 nan 8.190 nan 0.000 0.424 231 N N 3.604 122.188 118.700 -0.193 0.000 2.558 231 N HA 0.445 5.187 4.740 0.002 0.000 0.285 231 N C -1.107 174.366 175.510 -0.062 0.000 1.112 231 N CA -0.469 52.504 53.050 -0.128 0.000 0.857 231 N CB 1.459 39.847 38.487 -0.164 0.000 1.376 231 N HN 0.731 nan 8.380 nan 0.000 0.526 232 Q N 2.034 121.830 119.800 -0.007 0.000 2.333 232 Q HA 0.411 4.752 4.340 0.002 0.000 0.267 232 Q C -1.380 174.635 176.000 0.025 0.000 1.012 232 Q CA -0.770 55.047 55.803 0.024 0.000 0.824 232 Q CB 2.252 31.041 28.738 0.084 0.000 1.290 232 Q HN 0.561 nan 8.270 nan 0.000 0.449 233 N N 0.562 119.276 118.700 0.024 0.000 2.406 233 N HA 0.118 4.859 4.740 0.002 0.000 0.283 233 N C 0.003 175.528 175.510 0.025 0.000 1.074 233 N CA -0.254 52.806 53.050 0.017 0.000 0.916 233 N CB 1.902 40.390 38.487 0.002 0.000 1.639 233 N HN 0.352 nan 8.380 nan 0.000 0.485 234 V N 1.613 121.542 119.914 0.025 0.000 2.453 234 V HA -0.161 3.960 4.120 0.002 0.000 0.252 234 V C 0.288 176.392 176.094 0.016 0.000 1.068 234 V CA 1.835 64.149 62.300 0.023 0.000 1.070 234 V CB -0.326 31.504 31.823 0.013 0.000 0.664 234 V HN 0.767 nan 8.190 nan 0.000 0.461 235 D N -0.179 120.227 120.400 0.010 0.000 2.435 235 D HA 0.218 4.859 4.640 0.002 0.000 0.230 235 D C 1.256 177.560 176.300 0.006 0.000 1.215 235 D CA 0.685 54.690 54.000 0.007 0.000 0.947 235 D CB 0.749 41.552 40.800 0.005 0.000 1.048 235 D HN 0.293 nan 8.370 nan 0.000 0.512 236 G N 3.256 112.061 108.800 0.007 0.000 2.422 236 G HA2 -0.213 3.749 3.960 0.002 0.000 0.218 236 G HA3 -0.213 3.749 3.960 0.002 0.000 0.218 236 G C 1.290 176.190 174.900 -0.000 0.000 1.140 236 G CA 0.227 45.329 45.100 0.003 0.000 0.775 236 G HN 0.416 nan 8.290 nan 0.000 0.545 237 E N 0.912 121.114 120.200 0.003 0.000 2.107 237 E HA -0.019 4.332 4.350 0.002 0.000 0.191 237 E C 2.890 179.494 176.600 0.007 0.000 0.982 237 E CA 0.901 57.304 56.400 0.005 0.000 0.809 237 E CB -0.375 29.329 29.700 0.008 0.000 0.756 237 E HN 0.375 nan 8.360 nan 0.000 0.459 238 A N 1.608 124.431 122.820 0.005 0.000 1.930 238 A HA -0.052 4.269 4.320 0.002 0.000 0.217 238 A C 2.427 180.010 177.584 -0.001 0.000 1.175 238 A CA 1.809 53.849 52.037 0.005 0.000 0.627 238 A CB -0.480 18.522 19.000 0.003 0.000 0.815 238 A HN 0.257 nan 8.150 nan 0.000 0.443 239 A N -0.148 122.667 122.820 -0.008 0.000 1.877 239 A HA -0.170 4.151 4.320 0.002 0.000 0.216 239 A C 2.261 179.832 177.584 -0.021 0.000 1.186 239 A CA 1.594 53.618 52.037 -0.022 0.000 0.620 239 A CB -0.462 18.522 19.000 -0.026 0.000 0.822 239 A HN 0.537 nan 8.150 nan 0.000 0.443 240 R N -0.696 119.798 120.500 -0.009 0.000 2.075 240 R HA -0.054 4.287 4.340 0.002 0.000 0.232 240 R C 2.482 178.793 176.300 0.019 0.000 1.126 240 R CA 1.159 57.259 56.100 0.000 0.000 0.963 240 R CB -0.429 29.871 30.300 0.001 0.000 0.858 240 R HN 0.518 nan 8.270 nan 0.000 0.435 241 A N 0.942 123.775 122.820 0.023 0.000 1.933 241 A HA -0.223 4.099 4.320 0.002 0.000 0.218 241 A C 2.019 179.633 177.584 0.050 0.000 1.175 241 A CA 1.535 53.595 52.037 0.039 0.000 0.628 241 A CB -0.373 18.647 19.000 0.033 0.000 0.814 241 A HN 0.422 nan 8.150 nan 0.000 0.444 242 E N -0.197 120.023 120.200 0.032 0.000 2.046 242 E HA -0.055 4.296 4.350 0.002 0.000 0.190 242 E C 2.127 178.761 176.600 0.056 0.000 0.982 242 E CA 0.908 57.329 56.400 0.035 0.000 0.800 242 E CB -0.260 29.438 29.700 -0.004 0.000 0.756 242 E HN 0.501 nan 8.360 nan 0.000 0.449 243 A N 1.342 124.174 122.820 0.020 0.000 1.933 243 A HA -0.190 4.132 4.320 0.002 0.000 0.218 243 A C 2.166 179.840 177.584 0.150 0.000 1.175 243 A CA 1.440 53.502 52.037 0.041 0.000 0.628 243 A CB -0.533 18.449 19.000 -0.030 0.000 0.814 243 A HN 0.198 nan 8.150 nan 0.000 0.444 244 R N -0.548 120.023 120.500 0.118 0.000 2.103 244 R HA -0.147 4.195 4.340 0.002 0.000 0.234 244 R C 2.058 178.479 176.300 0.202 0.000 1.132 244 R CA 2.124 58.311 56.100 0.145 0.000 0.925 244 R CB -0.672 29.697 30.300 0.116 0.000 0.842 244 R HN 0.296 nan 8.270 nan 0.000 0.430 245 V N 0.177 120.198 119.914 0.178 0.000 2.324 245 V HA -0.312 3.810 4.120 0.002 0.000 0.250 245 V C 2.012 178.242 176.094 0.227 0.000 1.060 245 V CA 2.146 64.554 62.300 0.180 0.000 1.042 245 V CB -0.699 31.207 31.823 0.139 0.000 0.650 245 V HN 0.460 nan 8.190 nan 0.000 0.450 246 Y N -0.134 120.237 120.300 0.118 0.000 2.224 246 Y HA -0.179 4.372 4.550 0.002 0.000 0.289 246 Y C 2.110 178.161 175.900 0.252 0.000 1.146 246 Y CA 1.655 59.846 58.100 0.152 0.000 1.182 246 Y CB -0.003 38.502 38.460 0.074 0.000 0.983 246 Y HN 0.167 nan 8.280 nan 0.000 0.524 247 L N -0.332 121.101 121.223 0.350 0.000 2.529 247 L HA -0.002 4.340 4.340 0.002 0.000 0.223 247 L C 2.228 179.327 176.870 0.382 0.000 1.113 247 L CA 0.613 55.679 54.840 0.378 0.000 0.861 247 L CB -0.265 42.018 42.059 0.372 0.000 1.012 247 L HN 0.256 nan 8.230 nan 0.000 0.461 248 E N 1.043 121.434 120.200 0.319 0.000 2.023 248 E HA -0.274 4.078 4.350 0.002 0.000 0.196 248 E C 1.820 178.601 176.600 0.303 0.000 1.003 248 E CA 1.803 58.432 56.400 0.382 0.000 0.809 248 E CB 0.104 29.980 29.700 0.294 0.000 0.755 248 E HN 0.427 nan 8.360 nan 0.000 0.449 249 E N -0.260 120.033 120.200 0.156 0.000 2.070 249 E HA -0.234 4.117 4.350 0.002 0.000 0.197 249 E C 1.998 178.652 176.600 0.090 0.000 1.004 249 E CA 1.294 57.736 56.400 0.071 0.000 0.805 249 E CB -0.386 29.305 29.700 -0.015 0.000 0.744 249 E HN 0.338 nan 8.360 nan 0.000 0.451 250 F N 1.497 121.439 119.950 -0.014 0.000 2.091 250 F HA -0.254 4.275 4.527 0.002 0.000 0.299 250 F C 2.154 178.083 175.800 0.215 0.000 1.103 250 F CA 1.299 59.330 58.000 0.051 0.000 1.228 250 F CB -0.217 38.886 39.000 0.172 0.000 0.984 250 F HN -0.205 nan 8.300 nan 0.000 0.477 251 V N 0.646 120.739 119.914 0.298 0.000 2.515 251 V HA -0.227 3.894 4.120 0.002 0.000 0.250 251 V C 2.418 178.640 176.094 0.213 0.000 1.058 251 V CA 2.048 64.510 62.300 0.269 0.000 1.064 251 V CB -0.640 31.365 31.823 0.303 0.000 0.675 251 V HN 0.285 nan 8.190 nan 0.000 0.461 252 R N -0.245 120.381 120.500 0.210 0.000 2.115 252 R HA -0.122 4.220 4.340 0.002 0.000 0.226 252 R C 2.329 178.627 176.300 -0.004 0.000 1.100 252 R CA 1.385 57.551 56.100 0.111 0.000 0.980 252 R CB -0.091 30.239 30.300 0.051 0.000 0.875 252 R HN 0.673 nan 8.270 nan 0.000 0.445 253 E N 0.079 120.231 120.200 -0.080 0.000 2.021 253 E HA -0.056 4.296 4.350 0.002 0.000 0.189 253 E C 1.366 177.832 176.600 -0.222 0.000 0.980 253 E CA 1.103 57.424 56.400 -0.133 0.000 0.803 253 E CB 0.162 29.787 29.700 -0.125 0.000 0.766 253 E HN 0.057 nan 8.360 nan 0.000 0.449 254 S N -0.961 114.483 115.700 -0.427 0.000 2.501 254 S HA 0.053 4.524 4.470 0.002 0.000 0.220 254 S C -0.267 173.885 174.600 -0.748 0.000 0.997 254 S CA 0.068 57.906 58.200 -0.603 0.000 0.919 254 S CB 0.166 62.814 63.200 -0.921 0.000 0.778 254 S HN 0.301 nan 8.310 nan 0.000 0.523 255 Y N 0.960 121.133 120.300 -0.210 0.000 2.577 255 Y HA 0.251 4.802 4.550 0.002 0.000 0.307 255 Y C 1.533 177.417 175.900 -0.027 0.000 0.940 255 Y CA -0.787 57.258 58.100 -0.091 0.000 1.132 255 Y CB -0.108 38.312 38.460 -0.066 0.000 1.184 255 Y HN 0.192 nan 8.280 nan 0.000 0.611 256 S N -1.068 114.637 115.700 0.009 0.000 2.402 256 S HA -0.130 4.341 4.470 0.002 0.000 0.229 256 S C 1.215 175.842 174.600 0.045 0.000 1.021 256 S CA 1.118 59.338 58.200 0.033 0.000 0.974 256 S CB -0.072 63.121 63.200 -0.011 0.000 0.800 256 S HN 0.447 nan 8.310 nan 0.000 0.484 257 N N 2.335 121.052 118.700 0.028 0.000 2.370 257 N HA 0.107 4.848 4.740 0.002 0.000 0.198 257 N C 0.290 175.834 175.510 0.057 0.000 1.156 257 N CA 0.690 53.758 53.050 0.030 0.000 0.839 257 N CB 0.548 39.038 38.487 0.005 0.000 0.989 257 N HN 0.768 nan 8.380 nan 0.000 0.468 258 T N -2.601 112.009 114.554 0.094 0.000 2.896 258 T HA 0.229 4.580 4.350 0.002 0.000 0.297 258 T C -1.011 173.751 174.700 0.104 0.000 1.108 258 T CA -0.933 61.227 62.100 0.099 0.000 1.004 258 T CB 2.417 71.368 68.868 0.138 0.000 1.159 258 T HN -0.112 nan 8.240 nan 0.000 0.499 259 D N 1.341 121.786 120.400 0.074 0.000 2.401 259 D HA 0.147 4.789 4.640 0.002 0.000 0.254 259 D C 0.853 177.211 176.300 0.098 0.000 1.192 259 D CA -0.291 53.762 54.000 0.087 0.000 0.885 259 D CB 0.207 41.040 40.800 0.055 0.000 1.147 259 D HN 0.477 nan 8.370 nan 0.000 0.478 260 F N 3.758 123.727 119.950 0.032 0.000 2.043 260 F HA -0.205 4.324 4.527 0.002 0.000 0.297 260 F C 1.960 177.779 175.800 0.032 0.000 1.121 260 F CA 1.541 59.563 58.000 0.038 0.000 1.199 260 F CB 0.096 39.119 39.000 0.039 0.000 0.968 260 F HN 0.460 nan 8.300 nan 0.000 0.478 261 E N -0.030 120.196 120.200 0.043 0.000 2.150 261 E HA -0.243 4.108 4.350 0.002 0.000 0.193 261 E C 2.188 178.716 176.600 -0.120 0.000 0.985 261 E CA 1.232 57.600 56.400 -0.054 0.000 0.814 261 E CB -0.494 29.265 29.700 0.097 0.000 0.752 261 E HN 0.606 nan 8.360 nan 0.000 0.466 262 Q N 0.356 120.110 119.800 -0.077 0.000 2.123 262 Q HA -0.128 4.213 4.340 0.002 0.000 0.199 262 Q C 2.016 177.944 176.000 -0.119 0.000 0.966 262 Q CA 1.286 57.046 55.803 -0.072 0.000 0.845 262 Q CB 0.144 28.860 28.738 -0.036 0.000 0.907 262 Q HN -0.102 nan 8.270 nan 0.000 0.439 263 K N -0.044 120.255 120.400 -0.168 0.000 2.044 263 K HA -0.076 4.245 4.320 0.002 0.000 0.204 263 K C 1.792 178.249 176.600 -0.238 0.000 1.049 263 K CA 1.098 57.259 56.287 -0.210 0.000 0.945 263 K CB -0.306 32.062 32.500 -0.221 0.000 0.724 263 K HN 0.101 nan 8.250 nan 0.000 0.440 264 M N 0.488 119.880 119.600 -0.346 0.000 2.088 264 M HA -0.071 4.410 4.480 0.002 0.000 0.256 264 M C 1.937 178.145 176.300 -0.153 0.000 1.071 264 M CA 2.403 57.521 55.300 -0.302 0.000 1.097 264 M CB -1.235 31.042 32.600 -0.538 0.000 1.315 264 M HN 0.264 nan 8.290 nan 0.000 0.406 265 G N -1.113 107.603 108.800 -0.139 0.000 2.469 265 G HA2 -0.302 3.659 3.960 0.002 0.000 0.219 265 G HA3 -0.302 3.659 3.960 0.002 0.000 0.219 265 G C 1.499 176.358 174.900 -0.068 0.000 1.150 265 G CA 1.234 46.286 45.100 -0.079 0.000 0.763 265 G HN 0.643 nan 8.290 nan 0.000 0.561 266 E N -0.149 119.999 120.200 -0.086 0.000 2.047 266 E HA -0.036 4.316 4.350 0.002 0.000 0.191 266 E C 2.616 179.180 176.600 -0.059 0.000 0.987 266 E CA 0.486 56.840 56.400 -0.077 0.000 0.799 266 E CB -0.189 29.452 29.700 -0.098 0.000 0.752 266 E HN 0.447 nan 8.360 nan 0.000 0.449 267 L N 0.642 121.830 121.223 -0.057 0.000 2.042 267 L HA -0.238 4.103 4.340 0.002 0.000 0.210 267 L C 2.514 179.398 176.870 0.022 0.000 1.076 267 L CA 0.993 55.839 54.840 0.010 0.000 0.749 267 L CB -0.369 41.730 42.059 0.068 0.000 0.893 267 L HN 0.266 nan 8.230 nan 0.000 0.432 268 L N -0.808 120.412 121.223 -0.004 0.000 2.156 268 L HA -0.135 4.206 4.340 0.002 0.000 0.208 268 L C 2.704 179.561 176.870 -0.021 0.000 1.095 268 L CA 1.377 56.211 54.840 -0.009 0.000 0.770 268 L CB -0.498 41.555 42.059 -0.011 0.000 0.914 268 L HN 0.380 nan 8.230 nan 0.000 0.439 269 S N -1.523 114.161 115.700 -0.026 0.000 2.486 269 S HA -0.010 4.462 4.470 0.002 0.000 0.220 269 S C 1.606 176.187 174.600 -0.032 0.000 1.011 269 S CA 0.099 58.281 58.200 -0.030 0.000 0.921 269 S CB 0.062 63.243 63.200 -0.032 0.000 0.785 269 S HN 0.431 nan 8.310 nan 0.000 0.517 270 E N 1.035 121.219 120.200 -0.027 0.000 2.307 270 E HA 0.189 4.541 4.350 0.002 0.000 0.195 270 E C 0.094 176.686 176.600 -0.013 0.000 0.975 270 E CA -0.188 56.196 56.400 -0.026 0.000 0.878 270 E CB 0.112 29.793 29.700 -0.032 0.000 0.845 270 E HN 0.475 nan 8.360 nan 0.000 0.488 271 N N 0.807 119.509 118.700 0.003 0.000 2.424 271 N HA 0.122 4.863 4.740 0.002 0.000 0.257 271 N C -0.256 175.226 175.510 -0.046 0.000 1.250 271 N CA 0.094 53.144 53.050 0.001 0.000 0.946 271 N CB 0.982 39.482 38.487 0.021 0.000 1.175 271 N HN -0.023 nan 8.380 nan 0.000 0.477 272 A N 1.835 124.609 122.820 -0.076 0.000 3.051 272 A HA 0.274 4.595 4.320 0.002 0.000 0.257 272 A C 0.293 177.808 177.584 -0.116 0.000 1.785 272 A CA -0.002 51.974 52.037 -0.102 0.000 1.420 272 A CB -1.032 17.897 19.000 -0.119 0.000 1.063 272 A HN 0.504 nan 8.150 nan 0.000 0.630 273 I N -0.040 120.476 120.570 -0.090 0.000 2.530 273 I HA 0.715 4.887 4.170 0.002 0.000 0.297 273 I C 0.793 176.874 176.117 -0.060 0.000 1.011 273 I CA -0.038 61.212 61.300 -0.083 0.000 1.107 273 I CB 2.190 40.145 38.000 -0.075 0.000 1.285 273 I HN 0.621 nan 8.210 nan 0.000 0.436 274 G N 3.119 111.891 108.800 -0.046 0.000 2.255 274 G HA2 -0.047 3.915 3.960 0.002 0.000 0.216 274 G HA3 -0.047 3.915 3.960 0.002 0.000 0.216 274 G C -0.331 174.563 174.900 -0.011 0.000 1.307 274 G CA -0.321 44.762 45.100 -0.027 0.000 1.162 274 G HN 0.738 nan 8.290 nan 0.000 0.494 275 T N -1.646 112.910 114.554 0.002 0.000 2.802 275 T HA 0.357 4.708 4.350 0.002 0.000 0.305 275 T C 1.274 176.004 174.700 0.050 0.000 1.053 275 T CA 0.953 63.075 62.100 0.037 0.000 1.058 275 T CB 1.027 69.921 68.868 0.043 0.000 0.988 275 T HN 1.353 nan 8.240 nan 0.000 0.539 276 Y N 0.908 121.202 120.300 -0.009 0.000 2.102 276 Y HA -0.235 4.317 4.550 0.002 0.000 0.280 276 Y C 2.598 178.493 175.900 -0.008 0.000 1.178 276 Y CA 2.515 60.612 58.100 -0.006 0.000 1.146 276 Y CB -0.307 38.150 38.460 -0.006 0.000 0.968 276 Y HN 0.835 nan 8.280 nan 0.000 0.504 277 E N 0.487 120.734 120.200 0.079 0.000 2.072 277 E HA -0.162 4.189 4.350 0.002 0.000 0.191 277 E C 1.973 178.519 176.600 -0.089 0.000 0.985 277 E CA 1.804 58.188 56.400 -0.027 0.000 0.801 277 E CB -0.214 29.529 29.700 0.072 0.000 0.750 277 E HN 0.681 nan 8.360 nan 0.000 0.452 278 E N -0.257 119.911 120.200 -0.053 0.000 2.038 278 E HA -0.207 4.144 4.350 0.002 0.000 0.195 278 E C 2.069 178.612 176.600 -0.096 0.000 1.000 278 E CA 1.332 57.697 56.400 -0.059 0.000 0.803 278 E CB -0.318 29.361 29.700 -0.035 0.000 0.750 278 E HN 0.183 nan 8.360 nan 0.000 0.448 279 S N 0.199 115.826 115.700 -0.122 0.000 2.359 279 S HA -0.237 4.235 4.470 0.002 0.000 0.222 279 S C 2.288 176.771 174.600 -0.195 0.000 1.038 279 S CA 2.513 60.623 58.200 -0.150 0.000 1.051 279 S CB -0.670 62.438 63.200 -0.153 0.000 0.944 279 S HN 0.512 nan 8.310 nan 0.000 0.433 280 T N -0.782 113.577 114.554 -0.325 0.000 2.867 280 T HA -0.092 4.259 4.350 0.002 0.000 0.268 280 T C 1.893 176.494 174.700 -0.165 0.000 1.057 280 T CA 1.554 63.472 62.100 -0.303 0.000 1.136 280 T CB -0.621 67.932 68.868 -0.525 0.000 0.874 280 T HN 0.544 nan 8.240 nan 0.000 0.466 281 Q N 2.097 121.813 119.800 -0.140 0.000 2.084 281 Q HA 0.125 4.467 4.340 0.002 0.000 0.202 281 Q C 2.430 178.390 176.000 -0.067 0.000 0.978 281 Q CA 1.881 57.635 55.803 -0.082 0.000 0.844 281 Q CB -0.965 27.736 28.738 -0.063 0.000 0.898 281 Q HN 0.608 nan 8.270 nan 0.000 0.426 282 A N 0.552 123.328 122.820 -0.072 0.000 1.933 282 A HA -0.058 4.263 4.320 0.002 0.000 0.218 282 A C 2.334 179.887 177.584 -0.051 0.000 1.175 282 A CA 1.821 53.823 52.037 -0.058 0.000 0.628 282 A CB -1.230 17.735 19.000 -0.057 0.000 0.814 282 A HN 0.591 nan 8.150 nan 0.000 0.444 283 A N -0.087 122.699 122.820 -0.056 0.000 1.877 283 A HA -0.183 4.139 4.320 0.002 0.000 0.216 283 A C 2.254 179.827 177.584 -0.018 0.000 1.186 283 A CA 1.547 53.566 52.037 -0.029 0.000 0.620 283 A CB -0.497 18.492 19.000 -0.019 0.000 0.822 283 A HN 0.557 nan 8.150 nan 0.000 0.443 284 R N -0.696 119.788 120.500 -0.026 0.000 2.083 284 R HA -0.107 4.234 4.340 0.002 0.000 0.237 284 R C 2.080 178.360 176.300 -0.033 0.000 1.137 284 R CA 1.554 57.642 56.100 -0.020 0.000 0.951 284 R CB -0.733 29.555 30.300 -0.021 0.000 0.851 284 R HN 0.400 nan 8.270 nan 0.000 0.434 285 V N 1.152 121.041 119.914 -0.041 0.000 2.287 285 V HA -0.274 3.848 4.120 0.002 0.000 0.248 285 V C 2.510 178.566 176.094 -0.063 0.000 1.053 285 V CA 2.048 64.318 62.300 -0.050 0.000 1.027 285 V CB -0.792 31.002 31.823 -0.049 0.000 0.646 285 V HN 0.432 nan 8.190 nan 0.000 0.447 286 A N -0.281 122.503 122.820 -0.059 0.000 1.902 286 A HA -0.190 4.131 4.320 0.002 0.000 0.217 286 A C 2.176 179.701 177.584 -0.098 0.000 1.181 286 A CA 2.039 54.032 52.037 -0.074 0.000 0.623 286 A CB -0.565 18.408 19.000 -0.045 0.000 0.818 286 A HN 0.511 nan 8.150 nan 0.000 0.443 287 I N -0.652 119.877 120.570 -0.069 0.000 2.252 287 I HA -0.206 3.965 4.170 0.002 0.000 0.245 287 I C 2.624 178.683 176.117 -0.097 0.000 1.102 287 I CA 1.469 62.723 61.300 -0.076 0.000 1.385 287 I CB -0.205 37.776 38.000 -0.033 0.000 1.064 287 I HN 0.365 nan 8.210 nan 0.000 0.414 288 E N 0.744 120.897 120.200 -0.079 0.000 2.085 288 E HA -0.240 4.111 4.350 0.002 0.000 0.194 288 E C 2.353 178.887 176.600 -0.111 0.000 0.994 288 E CA 1.699 58.051 56.400 -0.079 0.000 0.801 288 E CB -0.251 29.414 29.700 -0.059 0.000 0.743 288 E HN 0.513 nan 8.360 nan 0.000 0.453 289 C N 0.310 119.531 119.300 -0.132 0.000 2.413 289 C HA -0.170 4.291 4.460 0.002 0.000 0.276 289 C C 2.993 177.834 174.990 -0.249 0.000 1.248 289 C CA 1.241 60.160 59.018 -0.165 0.000 1.742 289 C CB -1.195 26.446 27.740 -0.165 0.000 2.017 289 C HN 0.752 nan 8.230 nan 0.000 0.481 290 C N -0.977 118.111 119.300 -0.353 0.000 3.065 290 C HA 0.560 5.021 4.460 0.002 0.000 0.285 290 C C 1.794 176.538 174.990 -0.411 0.000 1.257 290 C CA 0.290 58.918 59.018 -0.649 0.000 1.691 290 C CB -1.133 25.801 27.740 -1.343 0.000 2.089 290 C HN 0.857 nan 8.230 nan 0.000 0.630 291 G N 1.313 109.993 108.800 -0.200 0.000 2.160 291 G HA2 0.146 4.108 3.960 0.002 0.000 0.244 291 G HA3 0.146 4.108 3.960 0.002 0.000 0.244 291 G C 0.174 175.094 174.900 0.033 0.000 1.022 291 G CA 0.377 45.442 45.100 -0.058 0.000 0.741 291 G HN 1.522 nan 8.290 nan 0.000 0.508 292 A N -0.415 122.411 122.820 0.010 0.000 2.440 292 A HA 0.813 5.135 4.320 0.002 0.000 0.251 292 A C 1.457 179.037 177.584 -0.007 0.000 1.089 292 A CA 0.937 53.032 52.037 0.096 0.000 0.779 292 A CB 0.834 19.901 19.000 0.111 0.000 1.022 292 A HN 1.749 nan 8.150 nan 0.000 0.492 293 A N 1.710 124.512 122.820 -0.030 0.000 2.081 293 A HA 0.268 4.589 4.320 0.002 0.000 0.214 293 A C 0.269 177.743 177.584 -0.183 0.000 1.158 293 A CA 0.681 52.659 52.037 -0.098 0.000 0.724 293 A CB 0.082 19.026 19.000 -0.094 0.000 0.826 293 A HN 0.729 nan 8.150 nan 0.000 0.463 294 D N -0.919 119.373 120.400 -0.180 0.000 2.738 294 D HA 0.497 5.138 4.640 0.002 0.000 0.237 294 D C -1.553 174.614 176.300 -0.223 0.000 1.123 294 D CA -0.236 53.603 54.000 -0.268 0.000 0.856 294 D CB 2.120 42.789 40.800 -0.218 0.000 1.552 294 D HN 0.077 nan 8.370 nan 0.000 0.480 295 L N 1.949 123.002 121.223 -0.284 0.000 2.333 295 L HA 0.492 4.833 4.340 0.002 0.000 0.280 295 L C -1.540 175.362 176.870 0.052 0.000 1.004 295 L CA -0.487 54.307 54.840 -0.076 0.000 0.820 295 L CB 1.227 43.303 42.059 0.027 0.000 1.247 295 L HN 0.295 nan 8.230 nan 0.000 0.416 296 L N 5.872 127.133 121.223 0.063 0.000 2.307 296 L HA 0.608 4.949 4.340 0.002 0.000 0.284 296 L C -0.400 176.632 176.870 0.270 0.000 1.023 296 L CA -0.378 54.555 54.840 0.155 0.000 0.810 296 L CB 1.646 43.748 42.059 0.071 0.000 1.231 296 L HN 0.619 nan 8.230 nan 0.000 0.423 297 M N 2.235 121.942 119.600 0.178 0.000 2.393 297 M HA 0.385 4.867 4.480 0.002 0.000 0.316 297 M C -0.386 175.508 176.300 -0.676 0.000 1.087 297 M CA -0.267 54.926 55.300 -0.177 0.000 0.937 297 M CB 2.377 34.739 32.600 -0.397 0.000 1.668 297 M HN 0.538 nan 8.290 nan 0.000 0.438 298 S N 1.404 116.418 115.700 -1.143 0.000 2.454 298 S HA 0.574 5.045 4.470 0.002 0.000 0.306 298 S C -0.425 173.553 174.600 -1.037 0.000 1.100 298 S CA -0.579 56.827 58.200 -1.325 0.000 1.087 298 S CB 0.463 62.541 63.200 -1.871 0.000 1.019 298 S HN 0.600 nan 8.310 nan 0.000 0.480 299 F N 2.324 121.940 119.950 -0.556 0.000 2.653 299 F HA 0.334 4.862 4.527 0.002 0.000 0.304 299 F C 1.650 177.205 175.800 -0.409 0.000 1.092 299 F CA -0.296 57.459 58.000 -0.408 0.000 1.279 299 F CB 0.238 39.051 39.000 -0.311 0.000 1.044 299 F HN 0.596 nan 8.300 nan 0.000 0.564 300 E N 0.004 119.979 120.200 -0.375 0.000 2.347 300 E HA -0.128 4.223 4.350 0.002 0.000 0.196 300 E C 2.151 178.466 176.600 -0.475 0.000 1.008 300 E CA 1.169 57.388 56.400 -0.301 0.000 0.852 300 E CB -0.106 29.477 29.700 -0.194 0.000 0.783 300 E HN 0.327 nan 8.360 nan 0.000 0.505 301 S N 0.357 115.552 115.700 -0.842 0.000 2.515 301 S HA -0.026 4.445 4.470 0.002 0.000 0.231 301 S C 1.025 175.385 174.600 -0.399 0.000 0.987 301 S CA 0.200 57.802 58.200 -0.997 0.000 0.936 301 S CB -0.225 62.270 63.200 -1.176 0.000 0.766 301 S HN 0.099 nan 8.310 nan 0.000 0.528 302 M N 2.277 121.718 119.600 -0.266 0.000 2.193 302 M HA 0.252 4.733 4.480 0.002 0.000 0.342 302 M C 0.895 177.137 176.300 -0.096 0.000 1.413 302 M CA -0.073 55.145 55.300 -0.137 0.000 1.191 302 M CB 0.656 33.200 32.600 -0.093 0.000 1.633 302 M HN 0.236 nan 8.290 nan 0.000 0.458 303 E N 1.321 121.484 120.200 -0.061 0.000 2.107 303 E HA -0.126 4.226 4.350 0.002 0.000 0.191 303 E C -0.023 176.560 176.600 -0.028 0.000 0.982 303 E CA 0.913 57.298 56.400 -0.025 0.000 0.809 303 E CB 0.104 29.806 29.700 0.004 0.000 0.756 303 E HN 0.669 nan 8.360 nan 0.000 0.459 304 D N 1.392 121.771 120.400 -0.035 0.000 2.348 304 D HA -0.028 4.613 4.640 0.002 0.000 0.259 304 D C 1.057 177.322 176.300 -0.060 0.000 1.296 304 D CA 0.124 54.102 54.000 -0.038 0.000 0.931 304 D CB 0.614 41.394 40.800 -0.033 0.000 1.067 304 D HN -0.133 nan 8.370 nan 0.000 0.503 305 K N 3.201 123.563 120.400 -0.064 0.000 2.059 305 K HA -0.296 4.026 4.320 0.002 0.000 0.212 305 K C 1.741 178.267 176.600 -0.124 0.000 1.050 305 K CA 1.536 57.766 56.287 -0.095 0.000 0.927 305 K CB -0.080 32.372 32.500 -0.081 0.000 0.714 305 K HN 0.547 nan 8.250 nan 0.000 0.447 306 A N 1.090 123.855 122.820 -0.092 0.000 1.902 306 A HA -0.245 4.077 4.320 0.002 0.000 0.217 306 A C 2.102 179.631 177.584 -0.092 0.000 1.181 306 A CA 1.768 53.750 52.037 -0.091 0.000 0.623 306 A CB -0.658 18.309 19.000 -0.054 0.000 0.818 306 A HN 0.600 nan 8.150 nan 0.000 0.443 307 Q N -0.598 119.158 119.800 -0.073 0.000 2.084 307 Q HA -0.289 4.053 4.340 0.002 0.000 0.202 307 Q C 2.277 178.228 176.000 -0.083 0.000 0.978 307 Q CA 1.978 57.744 55.803 -0.062 0.000 0.844 307 Q CB -0.222 28.489 28.738 -0.044 0.000 0.898 307 Q HN 0.823 nan 8.270 nan 0.000 0.426 308 Q N -0.428 119.306 119.800 -0.111 0.000 2.050 308 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 308 Q C 2.054 177.902 176.000 -0.254 0.000 0.980 308 Q CA 1.277 56.992 55.803 -0.146 0.000 0.840 308 Q CB 0.074 28.723 28.738 -0.148 0.000 0.898 308 Q HN 0.279 nan 8.270 nan 0.000 0.424 309 R N 0.069 120.387 120.500 -0.303 0.000 2.096 309 R HA -0.077 4.264 4.340 0.002 0.000 0.235 309 R C 2.142 178.334 176.300 -0.180 0.000 1.127 309 R CA 1.220 57.080 56.100 -0.401 0.000 0.968 309 R CB -1.198 28.797 30.300 -0.508 0.000 0.861 309 R HN 0.396 nan 8.270 nan 0.000 0.440 310 A N 0.694 123.444 122.820 -0.116 0.000 1.933 310 A HA -0.099 4.222 4.320 0.002 0.000 0.218 310 A C 2.475 180.037 177.584 -0.038 0.000 1.175 310 A CA 1.601 53.607 52.037 -0.051 0.000 0.628 310 A CB -0.456 18.521 19.000 -0.039 0.000 0.814 310 A HN 0.110 nan 8.150 nan 0.000 0.444 311 V N -0.005 119.877 119.914 -0.054 0.000 2.379 311 V HA -0.202 3.920 4.120 0.002 0.000 0.245 311 V C 2.378 178.437 176.094 -0.058 0.000 1.044 311 V CA 1.695 64.000 62.300 0.009 0.000 1.036 311 V CB -0.644 31.227 31.823 0.080 0.000 0.664 311 V HN 0.562 nan 8.190 nan 0.000 0.453 312 I N 0.458 120.835 120.570 -0.322 0.000 2.208 312 I HA -0.270 3.901 4.170 0.002 0.000 0.245 312 I C 2.262 178.400 176.117 0.035 0.000 1.097 312 I CA 1.710 62.763 61.300 -0.413 0.000 1.363 312 I CB -0.490 37.166 38.000 -0.573 0.000 1.051 312 I HN 0.325 nan 8.210 nan 0.000 0.413 313 D N 0.428 120.857 120.400 0.048 0.000 2.097 313 D HA -0.138 4.503 4.640 0.002 0.000 0.195 313 D C 2.364 178.684 176.300 0.034 0.000 0.989 313 D CA 1.109 55.152 54.000 0.072 0.000 0.827 313 D CB -0.471 40.367 40.800 0.062 0.000 0.966 313 D HN 0.117 nan 8.370 nan 0.000 0.456 314 V N 0.540 120.472 119.914 0.029 0.000 2.343 314 V HA -0.203 3.918 4.120 0.002 0.000 0.247 314 V C 2.566 178.700 176.094 0.067 0.000 1.051 314 V CA 1.067 63.380 62.300 0.023 0.000 1.036 314 V CB -0.335 31.507 31.823 0.032 0.000 0.654 314 V HN 0.070 nan 8.190 nan 0.000 0.451 315 V N 0.283 120.273 119.914 0.127 0.000 2.307 315 V HA -0.255 3.866 4.120 0.002 0.000 0.245 315 V C 2.285 178.359 176.094 -0.034 0.000 1.045 315 V CA 2.370 64.749 62.300 0.132 0.000 1.024 315 V CB -0.971 31.047 31.823 0.324 0.000 0.651 315 V HN 0.663 nan 8.190 nan 0.000 0.449 316 N N 0.428 119.112 118.700 -0.026 0.000 2.137 316 N HA -0.194 4.548 4.740 0.002 0.000 0.190 316 N C 1.649 177.034 175.510 -0.209 0.000 1.017 316 N CA 1.756 54.642 53.050 -0.273 0.000 0.859 316 N CB -0.244 38.153 38.487 -0.150 0.000 1.002 316 N HN 0.461 nan 8.380 nan 0.000 0.428 317 A N -0.536 122.218 122.820 -0.109 0.000 1.898 317 A HA 0.017 4.339 4.320 0.002 0.000 0.214 317 A C 0.816 178.342 177.584 -0.096 0.000 1.183 317 A CA 0.998 52.980 52.037 -0.092 0.000 0.622 317 A CB -0.565 18.397 19.000 -0.064 0.000 0.824 317 A HN 0.614 nan 8.150 nan 0.000 0.444 318 N N 0.000 118.649 118.700 -0.084 0.000 1.763 318 N HA 0.000 4.741 4.740 0.002 0.000 0.220 318 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 318 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 318 N HN 0.000 nan 8.380 nan 0.000 0.667