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 3e8p_1_B DATA FIRST_RESID 12 DATA SEQUENCE SNPIQAEVLK RVAEVFDQHV PFHNLLGLDI KRYDIDGVEV AINXKPELIG DATA SEQUENCE NIHQQILHGG VTATVLDVVG GLTAFAGLVA SRDDWTIEEL QQRLQTLGTI DATA SEQUENCE DXRVDYLRPG RGQIFTGTGS VIRAGNRVSV CRXELHNEQG THIAFGTGTY DATA SEQUENCE XVG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.597 174.600 -0.005 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 12 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 13 N N 1.057 119.759 118.700 0.004 0.000 2.294 13 N HA 0.486 5.226 4.740 -0.000 0.000 0.248 13 N C -2.022 173.496 175.510 0.012 0.000 1.300 13 N CA -1.264 51.792 53.050 0.010 0.000 0.925 13 N CB -0.525 37.972 38.487 0.017 0.000 1.188 13 N HN 0.279 nan 8.380 nan 0.000 0.512 14 P HA -0.152 nan 4.420 nan 0.000 0.214 14 P C 1.238 178.551 177.300 0.022 0.000 1.163 14 P CA 1.158 64.268 63.100 0.016 0.000 0.889 14 P CB 0.022 31.733 31.700 0.017 0.000 0.790 15 I N -0.435 120.154 120.570 0.033 0.000 2.091 15 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 15 I C 2.318 178.456 176.117 0.035 0.000 1.061 15 I CA 1.903 63.229 61.300 0.045 0.000 1.317 15 I CB -1.831 36.211 38.000 0.071 0.000 1.031 15 I HN 0.149 nan 8.210 nan 0.000 0.401 16 Q N 0.465 120.285 119.800 0.033 0.000 2.061 16 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 16 Q C 2.420 178.409 176.000 -0.019 0.000 0.984 16 Q CA 2.092 57.897 55.803 0.002 0.000 0.846 16 Q CB -0.322 28.419 28.738 0.005 0.000 0.902 16 Q HN 0.597 nan 8.270 nan 0.000 0.421 17 A N 0.921 123.734 122.820 -0.011 0.000 1.877 17 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 17 A C 1.951 179.537 177.584 0.003 0.000 1.186 17 A CA 1.741 53.769 52.037 -0.015 0.000 0.620 17 A CB -0.490 18.506 19.000 -0.007 0.000 0.822 17 A HN 0.279 nan 8.150 nan 0.000 0.443 18 E N -0.345 119.864 120.200 0.016 0.000 2.077 18 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 18 E C 1.931 178.555 176.600 0.041 0.000 0.989 18 E CA 1.348 57.764 56.400 0.027 0.000 0.800 18 E CB -0.303 29.413 29.700 0.027 0.000 0.746 18 E HN 0.273 nan 8.360 nan 0.000 0.452 19 V N 0.360 120.301 119.914 0.045 0.000 2.287 19 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 19 V C 2.212 178.377 176.094 0.119 0.000 1.053 19 V CA 1.426 63.773 62.300 0.079 0.000 1.027 19 V CB -0.490 31.382 31.823 0.082 0.000 0.646 19 V HN 0.263 nan 8.190 nan 0.000 0.447 20 L N -0.022 121.249 121.223 0.081 0.000 2.083 20 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 20 L C 2.402 179.371 176.870 0.164 0.000 1.083 20 L CA 1.888 56.780 54.840 0.086 0.000 0.752 20 L CB -0.969 40.998 42.059 -0.152 0.000 0.899 20 L HN 0.324 nan 8.230 nan 0.000 0.433 21 K N -0.685 119.771 120.400 0.093 0.000 2.057 21 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 21 K C 2.362 179.021 176.600 0.099 0.000 1.050 21 K CA 1.141 57.485 56.287 0.095 0.000 0.935 21 K CB 0.082 32.616 32.500 0.056 0.000 0.715 21 K HN 0.028 nan 8.250 nan 0.000 0.439 22 R N 0.792 121.340 120.500 0.080 0.000 2.062 22 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 22 R C 1.970 178.310 176.300 0.067 0.000 1.136 22 R CA 1.768 57.900 56.100 0.053 0.000 0.948 22 R CB -0.906 29.414 30.300 0.034 0.000 0.845 22 R HN 0.055 nan 8.270 nan 0.000 0.430 23 V N 1.342 121.314 119.914 0.097 0.000 2.332 23 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 23 V C 2.427 178.580 176.094 0.098 0.000 1.055 23 V CA 2.001 64.348 62.300 0.079 0.000 1.038 23 V CB -1.119 30.716 31.823 0.019 0.000 0.651 23 V HN 0.570 nan 8.190 nan 0.000 0.450 24 A N 1.013 123.909 122.820 0.126 0.000 1.908 24 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 24 A C 2.192 179.849 177.584 0.121 0.000 1.181 24 A CA 2.041 54.127 52.037 0.082 0.000 0.627 24 A CB -0.462 18.663 19.000 0.207 0.000 0.818 24 A HN 0.813 nan 8.150 nan 0.000 0.445 25 E N -0.653 119.619 120.200 0.119 0.000 2.285 25 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 25 E C 1.483 178.174 176.600 0.152 0.000 0.997 25 E CA 0.976 57.451 56.400 0.125 0.000 0.845 25 E CB -0.355 29.399 29.700 0.090 0.000 0.782 25 E HN 0.234 nan 8.360 nan 0.000 0.491 26 V N 0.417 120.397 119.914 0.110 0.000 2.307 26 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 26 V C 1.889 178.049 176.094 0.111 0.000 1.045 26 V CA 1.629 63.960 62.300 0.052 0.000 1.024 26 V CB -0.570 31.274 31.823 0.035 0.000 0.651 26 V HN 0.235 nan 8.190 nan 0.000 0.449 27 F N 0.523 120.474 119.950 0.001 0.000 2.259 27 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 27 F C 2.123 178.031 175.800 0.179 0.000 1.088 27 F CA 1.738 59.783 58.000 0.074 0.000 1.358 27 F CB -0.380 38.626 39.000 0.011 0.000 1.040 27 F HN 0.251 nan 8.300 nan 0.000 0.505 28 D N -1.532 119.028 120.400 0.267 0.000 2.333 28 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 28 D C 1.831 178.213 176.300 0.136 0.000 0.984 28 D CA 0.876 54.984 54.000 0.180 0.000 0.873 28 D CB 0.258 41.134 40.800 0.126 0.000 0.935 28 D HN 0.109 nan 8.370 nan 0.000 0.521 29 Q N -1.382 118.517 119.800 0.165 0.000 2.279 29 Q HA 0.095 4.435 4.340 -0.000 0.000 0.261 29 Q C 0.307 176.250 176.000 -0.096 0.000 0.796 29 Q CA 0.339 56.177 55.803 0.059 0.000 0.971 29 Q CB 0.401 29.186 28.738 0.079 0.000 1.179 29 Q HN 0.398 nan 8.270 nan 0.000 0.505 30 H N -0.042 118.996 119.070 -0.053 0.000 2.503 30 H HA 0.369 4.925 4.556 0.000 0.000 0.296 30 H C -0.578 174.643 175.328 -0.178 0.000 1.097 30 H CA -0.080 55.911 56.048 -0.094 0.000 1.055 30 H CB 0.563 30.276 29.762 -0.081 0.000 1.580 30 H HN -0.205 nan 8.280 nan 0.000 0.546 31 V N 1.900 121.725 119.914 -0.147 0.000 2.325 31 V HA 0.145 4.265 4.120 -0.000 0.000 0.280 31 V C -1.629 174.348 176.094 -0.195 0.000 1.016 31 V CA -1.573 60.526 62.300 -0.335 0.000 0.818 31 V CB 2.101 33.404 31.823 -0.865 0.000 1.019 31 V HN 0.178 nan 8.190 nan 0.000 0.434 32 P HA -0.233 nan 4.420 nan 0.000 0.217 32 P C 1.597 178.939 177.300 0.070 0.000 1.162 32 P CA 1.545 64.633 63.100 -0.021 0.000 0.901 32 P CB 0.098 31.791 31.700 -0.012 0.000 0.793 33 F N -0.959 118.938 119.950 -0.088 0.000 2.234 33 F HA -0.164 4.363 4.527 0.000 0.000 0.299 33 F C 2.264 178.131 175.800 0.112 0.000 1.087 33 F CA 1.496 59.498 58.000 0.003 0.000 1.340 33 F CB -0.906 38.105 39.000 0.019 0.000 1.031 33 F HN 0.111 nan 8.300 nan 0.000 0.500 34 H N -1.120 117.937 119.070 -0.021 0.000 2.389 34 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 34 H C 1.750 177.009 175.328 -0.116 0.000 1.081 34 H CA 0.845 56.834 56.048 -0.098 0.000 1.345 34 H CB -0.035 29.706 29.762 -0.035 0.000 1.393 34 H HN 0.227 nan 8.280 nan 0.000 0.520 35 N N 1.019 119.743 118.700 0.040 0.000 2.188 35 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 35 N C 2.033 177.514 175.510 -0.049 0.000 1.018 35 N CA 0.486 53.529 53.050 -0.012 0.000 0.858 35 N CB -0.303 38.168 38.487 -0.027 0.000 0.989 35 N HN 0.223 nan 8.380 nan 0.000 0.426 36 L N 0.600 121.781 121.223 -0.069 0.000 2.079 36 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 36 L C 1.583 178.358 176.870 -0.159 0.000 1.081 36 L CA 1.444 56.226 54.840 -0.097 0.000 0.752 36 L CB -0.308 41.709 42.059 -0.069 0.000 0.896 36 L HN 0.007 nan 8.230 nan 0.000 0.433 37 L N -0.473 120.599 121.223 -0.252 0.000 2.416 37 L HA 0.382 4.722 4.340 -0.000 0.000 0.216 37 L C 1.597 178.392 176.870 -0.126 0.000 1.098 37 L CA 0.864 55.564 54.840 -0.234 0.000 0.840 37 L CB -0.716 41.121 42.059 -0.370 0.000 0.981 37 L HN 0.381 nan 8.230 nan 0.000 0.462 38 G N 0.260 109.005 108.800 -0.092 0.000 2.140 38 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.211 38 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.211 38 G C 0.093 174.965 174.900 -0.047 0.000 1.013 38 G CA 0.095 45.166 45.100 -0.049 0.000 0.705 38 G HN 0.232 nan 8.290 nan 0.000 0.508 39 L N 1.193 122.372 121.223 -0.073 0.000 2.361 39 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 39 L C -0.648 176.189 176.870 -0.055 0.000 1.113 39 L CA -0.488 54.289 54.840 -0.104 0.000 0.849 39 L CB 0.383 42.295 42.059 -0.245 0.000 1.155 39 L HN 0.124 nan 8.230 nan 0.000 0.452 40 D N 5.575 125.953 120.400 -0.036 0.000 2.342 40 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 40 D C -0.556 175.741 176.300 -0.006 0.000 1.019 40 D CA -0.305 53.694 54.000 -0.002 0.000 0.864 40 D CB 2.644 43.449 40.800 0.007 0.000 1.315 40 D HN 0.272 nan 8.370 nan 0.000 0.468 41 I N 2.375 122.954 120.570 0.016 0.000 2.282 41 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 41 I C 1.537 177.671 176.117 0.028 0.000 1.090 41 I CA -0.177 61.123 61.300 0.001 0.000 1.231 41 I CB 1.020 39.008 38.000 -0.020 0.000 1.434 41 I HN 0.191 nan 8.210 nan 0.000 0.487 42 K N 4.010 124.426 120.400 0.027 0.000 2.057 42 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 42 K C 0.553 177.187 176.600 0.056 0.000 1.050 42 K CA 1.287 57.597 56.287 0.037 0.000 0.935 42 K CB 0.141 32.660 32.500 0.031 0.000 0.715 42 K HN 0.404 nan 8.250 nan 0.000 0.439 43 R N -0.961 119.584 120.500 0.075 0.000 2.584 43 R HA 0.298 4.638 4.340 -0.000 0.000 0.276 43 R C -2.217 174.195 176.300 0.187 0.000 1.046 43 R CA -0.701 55.461 56.100 0.102 0.000 0.906 43 R CB 0.903 31.249 30.300 0.076 0.000 1.215 43 R HN 0.014 nan 8.270 nan 0.000 0.449 44 Y N 4.209 124.508 120.300 -0.001 0.000 2.301 44 Y HA 0.365 4.915 4.550 -0.000 0.000 0.325 44 Y C -1.715 174.181 175.900 -0.007 0.000 1.103 44 Y CA -1.113 56.979 58.100 -0.013 0.000 1.182 44 Y CB 0.969 39.414 38.460 -0.026 0.000 1.139 44 Y HN 0.848 nan 8.280 nan 0.000 0.443 45 D N 2.598 122.838 120.400 -0.268 0.000 2.732 45 D HA 0.207 4.847 4.640 -0.000 0.000 0.292 45 D C 0.713 176.810 176.300 -0.338 0.000 1.135 45 D CA -0.723 53.109 54.000 -0.281 0.000 1.071 45 D CB 0.515 41.247 40.800 -0.113 0.000 1.457 45 D HN 0.446 nan 8.370 nan 0.000 0.547 46 I N -0.163 120.273 120.570 -0.223 0.000 2.657 46 I HA -0.211 3.959 4.170 -0.000 0.000 0.261 46 I C 0.268 176.307 176.117 -0.130 0.000 1.212 46 I CA 1.374 62.566 61.300 -0.179 0.000 1.453 46 I CB 0.056 37.990 38.000 -0.110 0.000 1.092 46 I HN 0.229 nan 8.210 nan 0.000 0.452 47 D N 0.623 120.960 120.400 -0.105 0.000 2.346 47 D HA 0.243 4.883 4.640 -0.000 0.000 0.206 47 D C 0.833 177.106 176.300 -0.044 0.000 1.001 47 D CA 1.041 55.005 54.000 -0.060 0.000 0.871 47 D CB 0.622 41.400 40.800 -0.036 0.000 0.943 47 D HN 0.513 nan 8.370 nan 0.000 0.518 48 G N -0.966 107.800 108.800 -0.057 0.000 2.350 48 G HA2 0.233 4.193 3.960 -0.000 0.000 0.282 48 G HA3 0.233 4.193 3.960 -0.000 0.000 0.282 48 G C -1.886 173.081 174.900 0.112 0.000 1.314 48 G CA -0.255 44.854 45.100 0.016 0.000 0.915 48 G HN 0.101 nan 8.290 nan 0.000 0.499 49 V N -0.505 119.509 119.914 0.167 0.000 3.126 49 V HA 0.918 5.038 4.120 -0.000 0.000 0.314 49 V C -0.951 175.206 176.094 0.106 0.000 1.138 49 V CA -0.451 61.981 62.300 0.220 0.000 1.034 49 V CB 1.999 33.925 31.823 0.172 0.000 1.075 49 V HN 1.053 nan 8.190 nan 0.000 0.442 50 E N 2.149 122.399 120.200 0.084 0.000 2.281 50 E HA 0.566 4.916 4.350 -0.000 0.000 0.266 50 E C -2.149 174.465 176.600 0.023 0.000 0.893 50 E CA -0.411 56.023 56.400 0.057 0.000 0.798 50 E CB 2.145 31.885 29.700 0.066 0.000 1.245 50 E HN 0.498 nan 8.360 nan 0.000 0.410 51 V N 2.640 122.555 119.914 0.002 0.000 2.459 51 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 51 V C -0.210 175.874 176.094 -0.017 0.000 1.029 51 V CA -0.484 61.803 62.300 -0.021 0.000 0.874 51 V CB 1.410 33.206 31.823 -0.045 0.000 0.985 51 V HN 0.755 nan 8.190 nan 0.000 0.438 52 A N 5.575 128.386 122.820 -0.014 0.000 2.401 52 A HA 0.929 5.249 4.320 -0.000 0.000 0.310 52 A C -1.183 176.403 177.584 0.005 0.000 1.075 52 A CA -0.583 51.451 52.037 -0.005 0.000 0.746 52 A CB 1.647 20.645 19.000 -0.005 0.000 1.277 52 A HN 0.661 nan 8.150 nan 0.000 0.425 53 I N 2.350 122.944 120.570 0.041 0.000 2.586 53 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 53 I C -1.253 174.923 176.117 0.099 0.000 1.147 53 I CA -0.627 60.705 61.300 0.053 0.000 1.047 53 I CB 1.686 39.715 38.000 0.048 0.000 1.244 53 I HN 0.768 nan 8.210 nan 0.000 0.429 57 P HA -0.229 nan 4.420 nan 0.000 0.218 57 P C 0.262 177.574 177.300 0.022 0.000 1.154 57 P CA 1.638 64.754 63.100 0.026 0.000 0.872 57 P CB 0.138 31.849 31.700 0.018 0.000 0.790 58 E N -1.183 119.023 120.200 0.010 0.000 2.409 58 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 58 E C 1.526 178.124 176.600 -0.004 0.000 1.024 58 E CA 0.662 57.062 56.400 -0.000 0.000 0.861 58 E CB -0.703 28.989 29.700 -0.013 0.000 0.788 58 E HN 0.322 nan 8.360 nan 0.000 0.521 59 L N 0.210 121.438 121.223 0.008 0.000 2.607 59 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 59 L C 0.263 177.162 176.870 0.048 0.000 1.123 59 L CA -0.421 54.425 54.840 0.010 0.000 0.890 59 L CB 0.106 42.170 42.059 0.008 0.000 1.103 59 L HN 0.078 nan 8.230 nan 0.000 0.468 60 I N 0.817 121.419 120.570 0.054 0.000 2.692 60 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 60 I C 1.470 177.649 176.117 0.104 0.000 1.159 60 I CA 0.604 61.945 61.300 0.069 0.000 1.423 60 I CB 0.985 39.019 38.000 0.057 0.000 1.380 60 I HN 0.047 nan 8.210 nan 0.000 0.580 61 G N 5.398 114.260 108.800 0.103 0.000 2.724 61 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.205 61 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.205 61 G C 0.540 175.475 174.900 0.058 0.000 1.112 61 G CA 0.082 45.261 45.100 0.132 0.000 0.793 61 G HN 0.614 nan 8.290 nan 0.000 0.526 62 N N 0.462 119.180 118.700 0.030 0.000 2.480 62 N HA 0.145 4.885 4.740 -0.000 0.000 0.289 62 N C 1.382 176.922 175.510 0.051 0.000 1.073 62 N CA -0.451 52.618 53.050 0.031 0.000 0.885 62 N CB 2.051 40.541 38.487 0.005 0.000 1.421 62 N HN 0.158 nan 8.380 nan 0.000 0.503 63 I N 0.612 121.221 120.570 0.065 0.000 2.286 63 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 63 I C 2.071 178.257 176.117 0.116 0.000 1.115 63 I CA 1.033 62.377 61.300 0.074 0.000 1.392 63 I CB -0.504 37.533 38.000 0.062 0.000 1.065 63 I HN 0.606 nan 8.210 nan 0.000 0.418 64 H N 0.770 119.844 119.070 0.006 0.000 2.321 64 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 64 H C 1.748 177.080 175.328 0.006 0.000 1.087 64 H CA 1.500 57.551 56.048 0.004 0.000 1.319 64 H CB 0.287 30.049 29.762 0.000 0.000 1.379 64 H HN 0.403 nan 8.280 nan 0.000 0.501 65 Q N 0.411 120.174 119.800 -0.061 0.000 2.425 65 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 65 Q C 0.391 176.364 176.000 -0.046 0.000 0.933 65 Q CA 0.221 55.944 55.803 -0.134 0.000 0.939 65 Q CB 0.398 29.072 28.738 -0.107 0.000 1.044 65 Q HN 0.471 nan 8.270 nan 0.000 0.513 66 Q N 0.610 120.411 119.800 0.003 0.000 2.451 66 Q HA -0.181 4.159 4.340 -0.000 0.000 0.305 66 Q C -0.732 175.293 176.000 0.041 0.000 1.345 66 Q CA 0.320 56.140 55.803 0.029 0.000 0.854 66 Q CB -1.698 27.056 28.738 0.026 0.000 1.162 66 Q HN 0.574 nan 8.270 nan 0.000 0.440 67 I N -3.315 117.271 120.570 0.027 0.000 2.648 67 I HA 0.585 4.755 4.170 -0.000 0.000 0.304 67 I C 0.082 176.209 176.117 0.016 0.000 1.009 67 I CA -1.727 59.591 61.300 0.030 0.000 1.114 67 I CB 0.918 38.914 38.000 -0.008 0.000 1.293 67 I HN 0.034 nan 8.210 nan 0.000 0.449 68 L N 4.220 125.434 121.223 -0.015 0.000 2.490 68 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 68 L C 0.460 177.302 176.870 -0.046 0.000 1.201 68 L CA 0.634 55.428 54.840 -0.077 0.000 0.869 68 L CB -0.191 41.667 42.059 -0.336 0.000 1.123 68 L HN 0.613 nan 8.230 nan 0.000 0.484 69 H N 3.426 122.453 119.070 -0.072 0.000 2.803 69 H HA 0.057 4.613 4.556 -0.000 0.000 0.330 69 H C 1.116 176.414 175.328 -0.051 0.000 1.057 69 H CA 0.707 56.722 56.048 -0.055 0.000 1.458 69 H CB 1.282 31.029 29.762 -0.025 0.000 1.470 69 H HN 0.842 nan 8.280 nan 0.000 0.560 70 G N 3.436 112.068 108.800 -0.280 0.000 2.499 70 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 70 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 70 G C 1.606 176.652 174.900 0.245 0.000 1.109 70 G CA 0.655 45.708 45.100 -0.079 0.000 0.749 70 G HN 0.725 nan 8.290 nan 0.000 0.568 71 G N 0.454 109.560 108.800 0.510 0.000 2.404 71 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 71 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 71 G C 1.768 176.804 174.900 0.227 0.000 1.174 71 G CA 1.166 46.485 45.100 0.366 0.000 0.780 71 G HN 0.317 nan 8.290 nan 0.000 0.537 72 V N 1.088 121.103 119.914 0.169 0.000 2.287 72 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 72 V C 3.146 179.262 176.094 0.036 0.000 1.053 72 V CA 2.419 64.752 62.300 0.054 0.000 1.027 72 V CB -1.151 30.657 31.823 -0.025 0.000 0.646 72 V HN 0.384 nan 8.190 nan 0.000 0.447 73 T N 0.518 115.094 114.554 0.038 0.000 2.635 73 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 73 T C 2.073 176.806 174.700 0.055 0.000 1.040 73 T CA 1.941 64.054 62.100 0.022 0.000 1.156 73 T CB -0.549 68.377 68.868 0.096 0.000 0.863 73 T HN 0.599 nan 8.240 nan 0.000 0.430 74 A N 1.153 124.046 122.820 0.122 0.000 1.908 74 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 74 A C 2.579 180.226 177.584 0.105 0.000 1.181 74 A CA 2.272 54.370 52.037 0.102 0.000 0.627 74 A CB -1.334 17.760 19.000 0.157 0.000 0.818 74 A HN 0.496 nan 8.150 nan 0.000 0.445 75 T N -0.338 114.296 114.554 0.133 0.000 2.684 75 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 75 T C 1.899 176.656 174.700 0.096 0.000 1.036 75 T CA 1.679 63.875 62.100 0.160 0.000 1.148 75 T CB -0.496 68.505 68.868 0.222 0.000 0.863 75 T HN 0.162 nan 8.240 nan 0.000 0.436 76 V N 1.483 121.421 119.914 0.040 0.000 2.295 76 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 76 V C 2.529 178.642 176.094 0.031 0.000 1.049 76 V CA 1.514 63.816 62.300 0.003 0.000 1.024 76 V CB -0.714 31.098 31.823 -0.018 0.000 0.648 76 V HN 0.426 nan 8.190 nan 0.000 0.447 77 L N 0.085 121.335 121.223 0.045 0.000 2.042 77 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 77 L C 2.408 179.342 176.870 0.108 0.000 1.076 77 L CA 2.197 57.074 54.840 0.062 0.000 0.749 77 L CB -0.667 41.417 42.059 0.042 0.000 0.893 77 L HN 0.444 nan 8.230 nan 0.000 0.432 78 D N -0.340 120.138 120.400 0.131 0.000 2.097 78 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 78 D C 2.078 178.510 176.300 0.220 0.000 0.989 78 D CA 1.165 55.292 54.000 0.212 0.000 0.827 78 D CB 0.127 41.036 40.800 0.181 0.000 0.966 78 D HN 0.028 nan 8.370 nan 0.000 0.456 79 V N -0.112 119.892 119.914 0.149 0.000 2.407 79 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 79 V C 2.633 178.730 176.094 0.005 0.000 1.055 79 V CA 1.204 63.577 62.300 0.122 0.000 1.049 79 V CB -0.371 31.495 31.823 0.072 0.000 0.662 79 V HN 0.161 nan 8.190 nan 0.000 0.455 80 V N 1.062 120.977 119.914 0.002 0.000 2.343 80 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 80 V C 2.620 178.674 176.094 -0.067 0.000 1.051 80 V CA 2.272 64.553 62.300 -0.030 0.000 1.036 80 V CB -1.358 30.472 31.823 0.011 0.000 0.654 80 V HN 0.612 nan 8.190 nan 0.000 0.451 81 G N -0.158 108.626 108.800 -0.027 0.000 2.404 81 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 81 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 81 G C 1.638 176.062 174.900 -0.794 0.000 1.174 81 G CA 0.904 45.902 45.100 -0.170 0.000 0.780 81 G HN 0.577 nan 8.290 nan 0.000 0.537 82 G N 0.947 109.306 108.800 -0.734 0.000 2.446 82 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 82 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 82 G C 1.810 176.488 174.900 -0.370 0.000 1.168 82 G CA 0.797 45.491 45.100 -0.677 0.000 0.771 82 G HN 0.410 nan 8.290 nan 0.000 0.551 83 L N 0.322 121.360 121.223 -0.307 0.000 2.093 83 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 83 L C 3.177 180.064 176.870 0.030 0.000 1.085 83 L CA 1.419 56.110 54.840 -0.249 0.000 0.755 83 L CB -0.673 41.072 42.059 -0.523 0.000 0.904 83 L HN 0.190 nan 8.230 nan 0.000 0.435 84 T N -0.100 114.419 114.554 -0.058 0.000 2.746 84 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 84 T C 1.995 176.670 174.700 -0.042 0.000 1.039 84 T CA 1.320 63.413 62.100 -0.012 0.000 1.142 84 T CB -0.146 68.696 68.868 -0.043 0.000 0.866 84 T HN 0.442 nan 8.240 nan 0.000 0.444 85 A N 0.626 123.362 122.820 -0.139 0.000 1.930 85 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 85 A C 1.983 179.554 177.584 -0.022 0.000 1.175 85 A CA 1.075 53.053 52.037 -0.098 0.000 0.627 85 A CB -0.836 18.044 19.000 -0.199 0.000 0.815 85 A HN 0.471 nan 8.150 nan 0.000 0.443 86 F N 0.815 120.691 119.950 -0.123 0.000 2.163 86 F HA 0.032 4.559 4.527 -0.000 0.000 0.297 86 F C 2.526 178.281 175.800 -0.075 0.000 1.094 86 F CA 0.889 58.834 58.000 -0.092 0.000 1.290 86 F CB -0.390 38.557 39.000 -0.089 0.000 1.017 86 F HN 0.243 nan 8.300 nan 0.000 0.483 87 A N 0.165 123.000 122.820 0.025 0.000 1.902 87 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 87 A C 2.494 179.976 177.584 -0.170 0.000 1.181 87 A CA 1.735 53.693 52.037 -0.132 0.000 0.623 87 A CB -1.784 17.152 19.000 -0.107 0.000 0.818 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 G N -0.328 108.409 108.800 -0.105 0.000 2.422 88 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 88 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 88 G C 1.484 176.340 174.900 -0.074 0.000 1.146 88 G CA 1.182 46.239 45.100 -0.071 0.000 0.769 88 G HN 0.489 nan 8.290 nan 0.000 0.547 89 L N 0.866 121.998 121.223 -0.152 0.000 1.994 89 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 89 L C 2.906 179.713 176.870 -0.104 0.000 1.071 89 L CA 1.521 56.283 54.840 -0.131 0.000 0.745 89 L CB -0.647 41.211 42.059 -0.335 0.000 0.892 89 L HN 0.070 nan 8.230 nan 0.000 0.431 90 V N 0.217 119.860 119.914 -0.451 0.000 2.392 90 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 90 V C 2.719 178.845 176.094 0.055 0.000 1.059 90 V CA 1.686 63.752 62.300 -0.390 0.000 1.051 90 V CB -1.301 30.224 31.823 -0.497 0.000 0.658 90 V HN 0.629 nan 8.190 nan 0.000 0.455 91 A N 0.257 123.072 122.820 -0.008 0.000 2.119 91 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 91 A C 2.428 180.052 177.584 0.067 0.000 1.152 91 A CA 1.430 53.481 52.037 0.023 0.000 0.708 91 A CB -0.464 18.517 19.000 -0.032 0.000 0.805 91 A HN 0.672 nan 8.150 nan 0.000 0.460 92 S N -0.468 115.304 115.700 0.120 0.000 2.481 92 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 92 S C 0.872 175.469 174.600 -0.006 0.000 0.996 92 S CA 0.015 58.260 58.200 0.074 0.000 0.942 92 S CB -0.061 63.198 63.200 0.098 0.000 0.768 92 S HN 0.554 nan 8.310 nan 0.000 0.520 93 R N 1.009 121.500 120.500 -0.015 0.000 2.686 93 R HA 0.330 4.670 4.340 -0.000 0.000 0.283 93 R C -0.634 175.533 176.300 -0.223 0.000 0.978 93 R CA -0.141 55.749 56.100 -0.350 0.000 0.897 93 R CB 1.175 30.812 30.300 -1.106 0.000 1.192 93 R HN 0.290 nan 8.270 nan 0.000 0.457 94 D N 0.357 120.639 120.400 -0.196 0.000 2.339 94 D HA -0.079 4.561 4.640 -0.000 0.000 0.217 94 D C 0.093 176.330 176.300 -0.106 0.000 1.050 94 D CA 0.258 54.200 54.000 -0.098 0.000 0.856 94 D CB 0.290 41.046 40.800 -0.074 0.000 0.922 94 D HN 0.558 nan 8.370 nan 0.000 0.518 95 D N -0.650 119.617 120.400 -0.221 0.000 2.696 95 D HA 0.061 4.701 4.640 -0.000 0.000 0.269 95 D C -0.432 175.797 176.300 -0.117 0.000 1.319 95 D CA -0.786 53.120 54.000 -0.157 0.000 0.826 95 D CB -1.195 39.505 40.800 -0.167 0.000 1.086 95 D HN 0.132 nan 8.370 nan 0.000 0.481 96 W N 1.384 122.668 121.300 -0.027 0.000 2.161 96 W HA 0.379 5.039 4.660 0.000 0.000 0.344 96 W C 1.192 177.706 176.519 -0.009 0.000 1.262 96 W CA -0.402 56.929 57.345 -0.022 0.000 1.270 96 W CB 1.008 30.445 29.460 -0.038 0.000 1.126 96 W HN -0.085 nan 8.180 nan 0.000 0.598 97 T N -1.010 113.730 114.554 0.309 0.000 2.930 97 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 97 T C 0.818 175.601 174.700 0.139 0.000 1.052 97 T CA -0.865 61.337 62.100 0.169 0.000 1.017 97 T CB 1.265 70.207 68.868 0.124 0.000 1.137 97 T HN 0.281 nan 8.240 nan 0.000 0.511 98 I N 0.716 121.340 120.570 0.091 0.000 2.226 98 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 98 I C 2.424 178.578 176.117 0.062 0.000 1.100 98 I CA 1.564 62.904 61.300 0.066 0.000 1.374 98 I CB -1.291 36.739 38.000 0.050 0.000 1.057 98 I HN 0.816 nan 8.210 nan 0.000 0.413 99 E N 0.413 120.653 120.200 0.066 0.000 2.106 99 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 99 E C 2.050 178.693 176.600 0.072 0.000 0.984 99 E CA 1.127 57.563 56.400 0.060 0.000 0.806 99 E CB -0.022 29.712 29.700 0.056 0.000 0.750 99 E HN 0.366 nan 8.360 nan 0.000 0.458 100 E N 1.197 121.460 120.200 0.105 0.000 2.072 100 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 100 E C 1.903 178.537 176.600 0.057 0.000 0.982 100 E CA 0.845 57.324 56.400 0.132 0.000 0.803 100 E CB -0.152 29.704 29.700 0.260 0.000 0.755 100 E HN 0.185 nan 8.360 nan 0.000 0.453 101 L N 0.094 121.314 121.223 -0.005 0.000 2.201 101 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 101 L C 2.582 179.498 176.870 0.076 0.000 1.105 101 L CA 1.040 55.819 54.840 -0.100 0.000 0.775 101 L CB -0.226 41.729 42.059 -0.173 0.000 0.913 101 L HN 0.249 nan 8.230 nan 0.000 0.440 102 Q N -0.495 119.338 119.800 0.055 0.000 2.230 102 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 102 Q C 2.175 178.195 176.000 0.034 0.000 0.963 102 Q CA 1.075 56.903 55.803 0.041 0.000 0.866 102 Q CB 0.160 28.915 28.738 0.028 0.000 0.931 102 Q HN 0.451 nan 8.270 nan 0.000 0.452 103 Q N -0.352 119.476 119.800 0.045 0.000 2.187 103 Q HA -0.120 4.220 4.340 -0.000 0.000 0.199 103 Q C 1.653 177.688 176.000 0.059 0.000 0.957 103 Q CA 0.575 56.406 55.803 0.046 0.000 0.857 103 Q CB 0.285 29.056 28.738 0.056 0.000 0.929 103 Q HN 0.139 nan 8.270 nan 0.000 0.453 104 R N 0.427 120.974 120.500 0.079 0.000 2.073 104 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 104 R C 2.268 178.666 176.300 0.163 0.000 1.120 104 R CA 0.656 56.834 56.100 0.129 0.000 0.967 104 R CB -0.982 29.374 30.300 0.093 0.000 0.862 104 R HN 0.300 nan 8.270 nan 0.000 0.436 105 L N 1.624 122.899 121.223 0.086 0.000 2.191 105 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 105 L C 1.989 178.814 176.870 -0.074 0.000 1.103 105 L CA 1.724 56.446 54.840 -0.198 0.000 0.769 105 L CB -0.229 41.631 42.059 -0.332 0.000 0.908 105 L HN 0.044 nan 8.230 nan 0.000 0.438 106 Q N -1.496 118.297 119.800 -0.013 0.000 2.212 106 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 106 Q C 2.257 178.270 176.000 0.022 0.000 0.950 106 Q CA 1.588 57.390 55.803 -0.002 0.000 0.863 106 Q CB -0.327 28.412 28.738 0.001 0.000 0.944 106 Q HN 0.576 nan 8.270 nan 0.000 0.465 107 T N 0.163 114.745 114.554 0.046 0.000 3.043 107 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 107 T C 0.936 175.686 174.700 0.084 0.000 1.094 107 T CA -0.205 61.932 62.100 0.061 0.000 1.127 107 T CB -0.072 68.839 68.868 0.070 0.000 0.905 107 T HN 0.067 nan 8.240 nan 0.000 0.490 108 L N 2.389 123.669 121.223 0.095 0.000 2.601 108 L HA 0.439 4.779 4.340 -0.000 0.000 0.277 108 L C 0.404 177.359 176.870 0.142 0.000 1.219 108 L CA 1.168 56.087 54.840 0.132 0.000 0.915 108 L CB -0.588 41.526 42.059 0.092 0.000 1.160 108 L HN 0.500 nan 8.230 nan 0.000 0.494 109 G N 3.377 112.294 108.800 0.196 0.000 2.601 109 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 109 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 109 G C -1.200 173.836 174.900 0.227 0.000 1.456 109 G CA -0.548 44.666 45.100 0.190 0.000 0.804 109 G HN 0.509 nan 8.290 nan 0.000 0.499 110 T N 1.626 116.259 114.554 0.132 0.000 2.771 110 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 110 T C 1.417 176.050 174.700 -0.111 0.000 0.954 110 T CA -0.228 61.810 62.100 -0.104 0.000 1.045 110 T CB 1.362 70.164 68.868 -0.109 0.000 0.917 110 T HN 0.364 nan 8.240 nan 0.000 0.484 111 I N 1.713 122.181 120.570 -0.171 0.000 2.385 111 I HA 0.121 4.290 4.170 -0.000 0.000 0.244 111 I C 0.858 176.910 176.117 -0.109 0.000 1.089 111 I CA 0.572 61.813 61.300 -0.097 0.000 1.410 111 I CB 0.165 38.124 38.000 -0.068 0.000 1.117 111 I HN 0.710 nan 8.210 nan 0.000 0.429 115 V N 3.713 123.583 119.914 -0.073 0.000 2.459 115 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 115 V C -0.543 175.395 176.094 -0.260 0.000 1.029 115 V CA -0.585 61.588 62.300 -0.212 0.000 0.874 115 V CB 1.895 33.501 31.823 -0.362 0.000 0.985 115 V HN 0.645 nan 8.190 nan 0.000 0.438 116 D N 3.604 123.858 120.400 -0.243 0.000 2.440 116 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 116 D C -1.046 175.111 176.300 -0.240 0.000 1.084 116 D CA -0.180 53.735 54.000 -0.143 0.000 0.843 116 D CB 1.559 42.358 40.800 -0.001 0.000 1.097 116 D HN 0.468 nan 8.370 nan 0.000 0.531 117 Y N 2.305 122.588 120.300 -0.028 0.000 2.539 117 Y HA 0.100 4.650 4.550 -0.000 0.000 0.352 117 Y C 1.640 177.495 175.900 -0.076 0.000 1.004 117 Y CA -0.357 57.711 58.100 -0.052 0.000 1.278 117 Y CB 0.807 39.240 38.460 -0.045 0.000 1.136 117 Y HN 0.303 nan 8.280 nan 0.000 0.528 118 L N 2.732 123.945 121.223 -0.016 0.000 2.145 118 L HA 0.205 4.545 4.340 -0.000 0.000 0.201 118 L C 0.720 177.579 176.870 -0.019 0.000 1.075 118 L CA 0.857 55.653 54.840 -0.073 0.000 0.773 118 L CB -0.029 41.891 42.059 -0.232 0.000 0.936 118 L HN 0.452 nan 8.230 nan 0.000 0.451 119 R N -1.003 119.501 120.500 0.007 0.000 2.799 119 R HA 0.428 4.768 4.340 -0.000 0.000 0.270 119 R C -2.599 173.721 176.300 0.034 0.000 1.010 119 R CA -1.895 54.215 56.100 0.017 0.000 0.916 119 R CB 0.782 31.091 30.300 0.016 0.000 1.228 119 R HN -0.236 nan 8.270 nan 0.000 0.469 120 P HA 0.024 nan 4.420 nan 0.000 0.264 120 P C 0.010 177.341 177.300 0.052 0.000 1.193 120 P CA 0.108 63.217 63.100 0.015 0.000 0.763 120 P CB 0.490 32.191 31.700 0.000 0.000 0.810 121 G N 3.985 112.806 108.800 0.036 0.000 3.090 121 G HA2 0.022 3.982 3.960 -0.000 0.000 0.259 121 G HA3 0.022 3.982 3.960 -0.000 0.000 0.259 121 G C 0.123 175.153 174.900 0.216 0.000 0.797 121 G CA -0.311 44.826 45.100 0.061 0.000 2.032 121 G HN 0.391 nan 8.290 nan 0.000 0.614 122 R N 0.335 120.983 120.500 0.247 0.000 2.368 122 R HA 0.678 5.018 4.340 -0.000 0.000 0.302 122 R C 0.301 176.740 176.300 0.232 0.000 1.002 122 R CA 0.108 56.346 56.100 0.231 0.000 0.929 122 R CB 1.741 32.098 30.300 0.094 0.000 1.073 122 R HN 0.459 nan 8.270 nan 0.000 0.464 123 G N 0.664 109.524 108.800 0.099 0.000 2.325 123 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.297 123 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.297 123 G C -0.688 173.984 174.900 -0.380 0.000 1.448 123 G CA -0.589 44.306 45.100 -0.341 0.000 0.838 123 G HN 0.563 nan 8.290 nan 0.000 0.579 124 Q N -1.121 118.435 119.800 -0.407 0.000 2.387 124 Q HA 0.421 4.761 4.340 -0.000 0.000 0.212 124 Q C 0.383 176.203 176.000 -0.301 0.000 0.925 124 Q CA 0.596 56.251 55.803 -0.245 0.000 0.901 124 Q CB 0.254 28.901 28.738 -0.151 0.000 1.020 124 Q HN 0.546 nan 8.270 nan 0.000 0.545 125 I N 1.143 121.446 120.570 -0.445 0.000 2.533 125 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 125 I C -1.390 174.417 176.117 -0.517 0.000 1.056 125 I CA -0.905 60.200 61.300 -0.325 0.000 1.057 125 I CB 1.922 39.825 38.000 -0.162 0.000 1.240 125 I HN -0.024 nan 8.210 nan 0.000 0.423 126 F N 2.827 122.742 119.950 -0.058 0.000 2.458 126 F HA 0.547 5.074 4.527 0.000 0.000 0.336 126 F C 0.294 175.996 175.800 -0.162 0.000 1.114 126 F CA -0.528 57.413 58.000 -0.098 0.000 0.987 126 F CB 2.233 41.198 39.000 -0.059 0.000 1.130 126 F HN 0.237 nan 8.300 nan 0.000 0.458 127 T N 1.873 116.321 114.554 -0.177 0.000 2.824 127 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 127 T C -0.062 174.469 174.700 -0.281 0.000 0.993 127 T CA -0.901 61.031 62.100 -0.281 0.000 0.967 127 T CB 1.611 70.253 68.868 -0.375 0.000 0.960 127 T HN 0.825 nan 8.240 nan 0.000 0.441 128 G N 1.596 110.354 108.800 -0.071 0.000 2.452 128 G HA2 0.709 4.669 3.960 -0.000 0.000 0.324 128 G HA3 0.709 4.669 3.960 -0.000 0.000 0.324 128 G C -0.458 174.477 174.900 0.059 0.000 1.214 128 G CA -0.707 44.404 45.100 0.019 0.000 0.947 128 G HN 0.860 nan 8.290 nan 0.000 0.478 129 T N -1.469 113.147 114.554 0.104 0.000 2.864 129 T HA 0.888 5.238 4.350 -0.000 0.000 0.299 129 T C -0.022 174.718 174.700 0.066 0.000 1.166 129 T CA -0.236 61.919 62.100 0.092 0.000 1.007 129 T CB 2.086 71.030 68.868 0.126 0.000 1.219 129 T HN 1.554 nan 8.240 nan 0.000 0.506 130 G N -0.093 108.732 108.800 0.041 0.000 2.645 130 G HA2 0.728 4.688 3.960 -0.000 0.000 0.292 130 G HA3 0.728 4.688 3.960 -0.000 0.000 0.292 130 G C -1.134 173.769 174.900 0.004 0.000 1.415 130 G CA -0.370 44.740 45.100 0.016 0.000 0.785 130 G HN 1.654 nan 8.290 nan 0.000 0.483 131 S N -1.657 114.037 115.700 -0.009 0.000 2.550 131 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 131 S C -1.101 173.494 174.600 -0.008 0.000 1.145 131 S CA -0.705 57.487 58.200 -0.013 0.000 0.852 131 S CB 1.635 64.820 63.200 -0.024 0.000 1.119 131 S HN 0.985 nan 8.310 nan 0.000 0.465 132 V N 3.222 123.133 119.914 -0.005 0.000 2.455 132 V HA 0.266 4.386 4.120 -0.000 0.000 0.273 132 V C 1.296 177.392 176.094 0.003 0.000 1.045 132 V CA -0.280 62.023 62.300 0.006 0.000 0.976 132 V CB 0.324 32.150 31.823 0.004 0.000 0.993 132 V HN 0.916 nan 8.190 nan 0.000 0.475 133 I N 1.886 122.462 120.570 0.010 0.000 3.645 133 I HA 0.408 4.578 4.170 -0.000 0.000 0.300 133 I C 0.961 177.084 176.117 0.009 0.000 1.260 133 I CA 0.394 61.694 61.300 0.001 0.000 1.365 133 I CB 0.224 38.219 38.000 -0.007 0.000 1.077 133 I HN 0.523 nan 8.210 nan 0.000 0.439 134 R N 1.996 122.509 120.500 0.023 0.000 2.531 134 R HA 0.684 5.024 4.340 -0.000 0.000 0.293 134 R C -1.545 174.776 176.300 0.035 0.000 1.124 134 R CA -0.383 55.732 56.100 0.025 0.000 0.945 134 R CB 1.747 32.064 30.300 0.027 0.000 1.195 134 R HN 0.236 nan 8.270 nan 0.000 0.433 135 A N 2.527 125.363 122.820 0.028 0.000 2.292 135 A HA 0.798 5.118 4.320 -0.000 0.000 0.319 135 A C -0.309 177.298 177.584 0.039 0.000 1.206 135 A CA -0.259 51.798 52.037 0.034 0.000 0.835 135 A CB 1.518 20.532 19.000 0.024 0.000 1.164 135 A HN 0.814 nan 8.150 nan 0.000 0.505 136 G N 0.043 108.875 108.800 0.053 0.000 2.680 136 G HA2 0.411 4.371 3.960 -0.000 0.000 0.290 136 G HA3 0.411 4.371 3.960 -0.000 0.000 0.290 136 G C 0.153 175.100 174.900 0.078 0.000 1.355 136 G CA -0.306 44.828 45.100 0.056 0.000 0.903 136 G HN 0.629 nan 8.290 nan 0.000 0.474 137 N N -1.024 117.723 118.700 0.079 0.000 2.424 137 N HA -0.033 4.707 4.740 -0.000 0.000 0.178 137 N C 1.927 177.506 175.510 0.116 0.000 1.060 137 N CA 1.251 54.370 53.050 0.114 0.000 0.901 137 N CB 0.180 38.718 38.487 0.086 0.000 0.979 137 N HN 0.533 nan 8.380 nan 0.000 0.451 138 R N -1.138 119.415 120.500 0.089 0.000 2.350 138 R HA 0.260 4.600 4.340 -0.000 0.000 0.199 138 R C -0.611 175.741 176.300 0.086 0.000 0.876 138 R CA 0.275 56.426 56.100 0.085 0.000 1.062 138 R CB 0.454 30.794 30.300 0.066 0.000 1.263 138 R HN -0.006 nan 8.270 nan 0.000 0.641 139 V N 1.643 121.604 119.914 0.079 0.000 2.638 139 V HA 0.478 4.598 4.120 -0.000 0.000 0.306 139 V C -0.796 175.352 176.094 0.090 0.000 1.052 139 V CA -0.701 61.650 62.300 0.085 0.000 0.885 139 V CB 2.011 33.871 31.823 0.062 0.000 0.999 139 V HN 0.241 nan 8.190 nan 0.000 0.424 140 S N 2.429 118.202 115.700 0.123 0.000 2.548 140 S HA 0.801 5.271 4.470 -0.000 0.000 0.286 140 S C -0.838 173.862 174.600 0.166 0.000 1.098 140 S CA -0.567 57.706 58.200 0.121 0.000 0.930 140 S CB 2.217 65.482 63.200 0.109 0.000 1.070 140 S HN 0.470 nan 8.310 nan 0.000 0.480 141 V N 1.902 121.891 119.914 0.126 0.000 2.495 141 V HA 0.562 4.682 4.120 -0.000 0.000 0.298 141 V C -0.419 175.751 176.094 0.126 0.000 1.031 141 V CA -0.564 61.813 62.300 0.129 0.000 0.871 141 V CB 1.170 33.031 31.823 0.063 0.000 0.988 141 V HN 1.027 nan 8.190 nan 0.000 0.432 142 C N 4.225 123.633 119.300 0.180 0.000 2.779 142 C HA 0.742 5.202 4.460 -0.000 0.000 0.314 142 C C 0.335 175.377 174.990 0.087 0.000 1.231 142 C CA -0.862 58.229 59.018 0.122 0.000 1.652 142 C CB 2.157 29.973 27.740 0.127 0.000 2.198 142 C HN 0.945 nan 8.230 nan 0.000 0.483 146 L N 5.176 126.574 121.223 0.291 0.000 2.410 146 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 146 L C -1.114 175.956 176.870 0.333 0.000 0.983 146 L CA -0.281 54.687 54.840 0.212 0.000 0.822 146 L CB 1.317 43.439 42.059 0.106 0.000 1.285 146 L HN 0.676 nan 8.230 nan 0.000 0.409 147 H N 1.184 120.413 119.070 0.266 0.000 2.980 147 H HA 0.563 5.119 4.556 -0.000 0.000 0.367 147 H C -1.265 174.192 175.328 0.216 0.000 1.206 147 H CA -0.962 55.221 56.048 0.225 0.000 1.126 147 H CB 1.253 31.098 29.762 0.138 0.000 1.838 147 H HN 0.630 nan 8.280 nan 0.000 0.552 148 N N 0.226 119.069 118.700 0.239 0.000 2.418 148 N HA -0.059 4.681 4.740 -0.000 0.000 0.283 148 N C 1.057 176.567 175.510 -0.001 0.000 1.267 148 N CA -0.300 52.707 53.050 -0.071 0.000 0.975 148 N CB 0.623 39.002 38.487 -0.181 0.000 1.167 148 N HN 0.754 nan 8.380 nan 0.000 0.581 149 E N -1.032 119.085 120.200 -0.137 0.000 2.409 149 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 149 E C 0.322 176.915 176.600 -0.011 0.000 1.024 149 E CA 1.138 57.509 56.400 -0.049 0.000 0.861 149 E CB -0.343 29.297 29.700 -0.100 0.000 0.788 149 E HN 0.601 nan 8.360 nan 0.000 0.521 150 Q N -0.009 119.779 119.800 -0.020 0.000 2.392 150 Q HA 0.149 4.489 4.340 -0.000 0.000 0.203 150 Q C 1.163 177.143 176.000 -0.034 0.000 0.917 150 Q CA 0.850 56.637 55.803 -0.026 0.000 0.939 150 Q CB 0.550 29.268 28.738 -0.033 0.000 1.063 150 Q HN 0.555 nan 8.270 nan 0.000 0.516 151 G N 1.786 110.585 108.800 -0.002 0.000 2.141 151 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 151 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 151 G C 0.387 175.148 174.900 -0.232 0.000 0.982 151 G CA 0.622 45.638 45.100 -0.140 0.000 0.662 151 G HN 0.441 nan 8.290 nan 0.000 0.527 152 T N -0.788 113.705 114.554 -0.101 0.000 2.856 152 T HA 0.532 4.882 4.350 -0.000 0.000 0.292 152 T C 0.296 174.961 174.700 -0.057 0.000 0.980 152 T CA -0.643 61.376 62.100 -0.134 0.000 1.091 152 T CB 0.914 69.761 68.868 -0.035 0.000 0.936 152 T HN 0.272 nan 8.240 nan 0.000 0.503 153 H N 4.313 123.427 119.070 0.074 0.000 2.899 153 H HA 0.167 4.723 4.556 0.000 0.000 0.303 153 H C 0.919 176.238 175.328 -0.015 0.000 1.042 153 H CA -0.846 55.237 56.048 0.058 0.000 1.479 153 H CB 0.629 30.366 29.762 -0.041 0.000 1.493 153 H HN 0.522 nan 8.280 nan 0.000 0.534 154 I N 1.109 121.779 120.570 0.166 0.000 2.585 154 I HA 0.123 4.293 4.170 -0.000 0.000 0.254 154 I C 1.173 177.289 176.117 -0.003 0.000 1.129 154 I CA 0.581 61.936 61.300 0.091 0.000 1.455 154 I CB -0.338 37.739 38.000 0.128 0.000 1.111 154 I HN 0.502 nan 8.210 nan 0.000 0.433 155 A N -0.192 122.606 122.820 -0.036 0.000 2.605 155 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 155 A C -1.528 176.053 177.584 -0.005 0.000 1.062 155 A CA -0.412 51.544 52.037 -0.135 0.000 0.682 155 A CB 1.194 20.091 19.000 -0.172 0.000 1.278 155 A HN -0.070 nan 8.150 nan 0.000 0.410 156 F N 0.287 120.179 119.950 -0.097 0.000 2.538 156 F HA 0.824 5.351 4.527 0.000 0.000 0.325 156 F C 0.857 176.593 175.800 -0.107 0.000 1.066 156 F CA -0.874 57.074 58.000 -0.087 0.000 0.946 156 F CB 2.385 41.336 39.000 -0.082 0.000 1.199 156 F HN 0.898 nan 8.300 nan 0.000 0.473 157 G N 0.067 108.946 108.800 0.131 0.000 2.619 157 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 157 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 157 G C -1.727 173.194 174.900 0.035 0.000 1.334 157 G CA -0.749 44.379 45.100 0.046 0.000 0.934 157 G HN 0.516 nan 8.290 nan 0.000 0.476 158 T N -0.236 114.334 114.554 0.028 0.000 3.011 158 T HA 0.683 5.033 4.350 -0.000 0.000 0.303 158 T C -0.058 174.656 174.700 0.025 0.000 0.997 158 T CA -0.336 61.781 62.100 0.027 0.000 1.007 158 T CB 1.687 70.559 68.868 0.006 0.000 1.017 158 T HN 0.981 nan 8.240 nan 0.000 0.443 159 G N 1.211 110.056 108.800 0.076 0.000 2.524 159 G HA2 0.616 4.576 3.960 -0.000 0.000 0.310 159 G HA3 0.616 4.576 3.960 -0.000 0.000 0.310 159 G C -0.877 173.951 174.900 -0.120 0.000 1.279 159 G CA -0.621 44.438 45.100 -0.069 0.000 0.974 159 G HN 0.563 nan 8.290 nan 0.000 0.484 160 T N 1.774 116.124 114.554 -0.339 0.000 2.772 160 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 160 T C -0.922 173.571 174.700 -0.344 0.000 0.994 160 T CA 0.077 62.070 62.100 -0.180 0.000 0.951 160 T CB 0.316 69.123 68.868 -0.102 0.000 0.933 160 T HN 0.379 nan 8.240 nan 0.000 0.447 164 G N 0.000 108.866 108.800 0.110 0.000 5.446 164 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 164 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 164 G CA 0.000 45.163 45.100 0.106 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925