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 2gkn_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKVVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 2 G C 0.000 174.944 174.900 0.073 0.000 0.946 2 G CA 0.000 45.143 45.100 0.072 0.000 0.502 3 L N -0.013 121.254 121.223 0.074 0.000 2.083 3 L HA 0.164 4.476 4.340 -0.048 0.000 0.209 3 L C 2.515 179.407 176.870 0.038 0.000 1.083 3 L CA 2.383 57.259 54.840 0.061 0.000 0.752 3 L CB -0.619 41.466 42.059 0.044 0.000 0.899 3 L HN 0.541 nan 8.230 nan 0.000 0.433 4 L N -0.917 120.324 121.223 0.030 0.000 2.017 4 L HA -0.169 4.142 4.340 -0.048 0.000 0.208 4 L C 2.493 179.375 176.870 0.020 0.000 1.073 4 L CA 2.121 56.974 54.840 0.021 0.000 0.745 4 L CB -0.902 41.167 42.059 0.016 0.000 0.894 4 L HN 0.324 nan 8.230 nan 0.000 0.432 5 S N -0.323 115.390 115.700 0.022 0.000 2.370 5 S HA -0.183 4.259 4.470 -0.048 0.000 0.226 5 S C 1.976 176.587 174.600 0.018 0.000 1.033 5 S CA 1.488 59.699 58.200 0.018 0.000 1.011 5 S CB -0.393 62.818 63.200 0.019 0.000 0.852 5 S HN 0.476 nan 8.310 nan 0.000 0.457 6 R N 0.501 121.016 120.500 0.025 0.000 2.148 6 R HA 0.159 4.470 4.340 -0.048 0.000 0.223 6 R C 1.955 178.267 176.300 0.020 0.000 1.088 6 R CA 0.621 56.736 56.100 0.024 0.000 0.985 6 R CB -0.315 30.007 30.300 0.036 0.000 0.880 6 R HN 0.354 nan 8.270 nan 0.000 0.451 7 L N 0.254 121.489 121.223 0.020 0.000 2.395 7 L HA -0.031 4.280 4.340 -0.048 0.000 0.218 7 L C 2.022 178.899 176.870 0.011 0.000 1.130 7 L CA 0.828 55.677 54.840 0.015 0.000 0.826 7 L CB -0.020 42.048 42.059 0.014 0.000 0.941 7 L HN 0.121 nan 8.230 nan 0.000 0.451 8 R N -0.432 120.074 120.500 0.011 0.000 2.280 8 R HA 0.016 4.327 4.340 -0.048 0.000 0.195 8 R C 1.389 177.693 176.300 0.007 0.000 0.935 8 R CA 0.261 56.366 56.100 0.008 0.000 1.033 8 R CB 0.158 30.462 30.300 0.008 0.000 0.964 8 R HN 0.245 nan 8.270 nan 0.000 0.489 9 K N 0.623 121.028 120.400 0.008 0.000 2.404 9 K HA 0.157 4.448 4.320 -0.048 0.000 0.194 9 K C 0.028 176.631 176.600 0.006 0.000 1.023 9 K CA -0.103 56.188 56.287 0.006 0.000 1.094 9 K CB 0.381 32.884 32.500 0.006 0.000 0.841 9 K HN 0.018 nan 8.250 nan 0.000 0.523 10 R N 1.592 122.096 120.500 0.007 0.000 3.525 10 R HA -0.153 4.159 4.340 -0.048 0.000 0.276 10 R C -1.145 175.159 176.300 0.007 0.000 1.116 10 R CA 0.648 56.752 56.100 0.006 0.000 0.745 10 R CB -1.800 28.503 30.300 0.004 0.000 1.185 10 R HN 0.409 nan 8.270 nan 0.000 0.454 11 E N 1.900 122.105 120.200 0.009 0.000 2.316 11 E HA 0.177 4.499 4.350 -0.048 0.000 0.275 11 E C -1.793 174.815 176.600 0.013 0.000 1.029 11 E CA -1.689 54.717 56.400 0.010 0.000 0.871 11 E CB 0.645 30.353 29.700 0.013 0.000 1.022 11 E HN 0.076 nan 8.360 nan 0.000 0.418 12 P HA 0.090 nan 4.420 nan 0.000 0.271 12 P C -0.112 177.200 177.300 0.019 0.000 1.218 12 P CA -0.097 63.010 63.100 0.012 0.000 0.780 12 P CB 0.677 32.382 31.700 0.009 0.000 0.901 13 I N 1.555 122.137 120.570 0.020 0.000 2.668 13 I HA -0.051 4.090 4.170 -0.048 0.000 0.285 13 I C 1.504 177.641 176.117 0.033 0.000 1.168 13 I CA 0.388 61.705 61.300 0.028 0.000 1.424 13 I CB 0.056 38.067 38.000 0.018 0.000 1.377 13 I HN 0.414 nan 8.210 nan 0.000 0.560 14 S N 5.996 121.730 115.700 0.057 0.000 2.669 14 S HA 0.399 4.840 4.470 -0.048 0.000 0.270 14 S C 1.122 175.761 174.600 0.066 0.000 1.225 14 S CA -0.789 57.450 58.200 0.066 0.000 0.991 14 S CB 1.315 64.576 63.200 0.101 0.000 0.987 14 S HN 0.524 nan 8.310 nan 0.000 0.552 15 I N 0.025 120.630 120.570 0.057 0.000 2.226 15 I HA -0.152 3.989 4.170 -0.048 0.000 0.245 15 I C 2.324 178.476 176.117 0.058 0.000 1.100 15 I CA 1.688 63.008 61.300 0.034 0.000 1.374 15 I CB -0.604 37.403 38.000 0.011 0.000 1.057 15 I HN 0.807 nan 8.210 nan 0.000 0.413 16 Y N 2.135 122.426 120.300 -0.015 0.000 2.040 16 Y HA -0.374 4.178 4.550 0.004 0.000 0.275 16 Y C 2.216 178.121 175.900 0.008 0.000 1.171 16 Y CA 2.130 60.231 58.100 0.002 0.000 1.123 16 Y CB -0.346 38.126 38.460 0.019 0.000 0.963 16 Y HN 0.181 nan 8.280 nan 0.000 0.493 17 D N -0.221 120.207 120.400 0.047 0.000 2.224 17 D HA -0.123 4.488 4.640 -0.048 0.000 0.205 17 D C 2.058 178.316 176.300 -0.071 0.000 0.965 17 D CA 1.159 55.130 54.000 -0.049 0.000 0.852 17 D CB -0.220 40.636 40.800 0.094 0.000 0.947 17 D HN 0.429 nan 8.370 nan 0.000 0.494 18 K N 1.070 121.448 120.400 -0.037 0.000 2.057 18 K HA -0.090 4.201 4.320 -0.048 0.000 0.206 18 K C 2.168 178.728 176.600 -0.067 0.000 1.050 18 K CA 0.999 57.262 56.287 -0.039 0.000 0.935 18 K CB -0.070 32.418 32.500 -0.020 0.000 0.715 18 K HN 0.246 nan 8.250 nan 0.000 0.439 19 I N -4.275 116.239 120.570 -0.094 0.000 3.419 19 I HA 0.304 4.445 4.170 -0.048 0.000 0.286 19 I C 0.930 176.971 176.117 -0.127 0.000 1.268 19 I CA 0.686 61.924 61.300 -0.103 0.000 1.414 19 I CB 0.619 38.557 38.000 -0.104 0.000 1.074 19 I HN 0.291 nan 8.210 nan 0.000 0.457 20 G N 0.484 109.177 108.800 -0.177 0.000 2.200 20 G HA2 0.203 4.134 3.960 -0.048 0.000 0.145 20 G HA3 0.203 4.134 3.960 -0.048 0.000 0.145 20 G C 0.601 175.342 174.900 -0.265 0.000 1.021 20 G CA -0.340 44.658 45.100 -0.171 0.000 0.720 20 G HN 1.259 nan 8.290 nan 0.000 0.494 21 G N -0.602 107.874 108.800 -0.540 0.000 2.642 21 G HA2 -0.084 3.847 3.960 -0.048 0.000 0.231 21 G HA3 -0.084 3.847 3.960 -0.048 0.000 0.231 21 G C 0.379 174.987 174.900 -0.487 0.000 1.338 21 G CA 0.838 45.365 45.100 -0.955 0.000 0.883 21 G HN 1.442 nan 8.290 nan 0.000 0.570 22 H N 0.458 119.418 119.070 -0.184 0.000 2.352 22 H HA -0.021 4.503 4.556 -0.054 0.000 0.299 22 H C 2.608 177.966 175.328 0.050 0.000 1.097 22 H CA 2.726 58.851 56.048 0.128 0.000 1.311 22 H CB 0.010 29.906 29.762 0.224 0.000 1.377 22 H HN 0.631 nan 8.280 nan 0.000 0.504 23 E N -0.523 119.735 120.200 0.097 0.000 2.077 23 E HA -0.172 4.149 4.350 -0.048 0.000 0.193 23 E C 2.327 178.918 176.600 -0.016 0.000 0.989 23 E CA 0.789 57.214 56.400 0.042 0.000 0.800 23 E CB -0.131 29.593 29.700 0.040 0.000 0.746 23 E HN 0.596 nan 8.360 nan 0.000 0.452 24 A N 0.918 123.705 122.820 -0.055 0.000 1.968 24 A HA -0.107 4.184 4.320 -0.048 0.000 0.217 24 A C 2.098 179.648 177.584 -0.058 0.000 1.169 24 A CA 0.819 52.818 52.037 -0.064 0.000 0.638 24 A CB -0.372 18.570 19.000 -0.097 0.000 0.812 24 A HN 0.127 nan 8.150 nan 0.000 0.446 25 I N -0.660 119.870 120.570 -0.066 0.000 2.500 25 I HA -0.180 3.961 4.170 -0.048 0.000 0.252 25 I C 2.328 178.442 176.117 -0.005 0.000 1.142 25 I CA 1.000 62.283 61.300 -0.029 0.000 1.451 25 I CB -0.356 37.651 38.000 0.011 0.000 1.093 25 I HN 0.396 nan 8.210 nan 0.000 0.430 26 E N 0.543 120.716 120.200 -0.046 0.000 2.058 26 E HA -0.196 4.125 4.350 -0.048 0.000 0.194 26 E C 2.320 178.941 176.600 0.034 0.000 0.997 26 E CA 1.429 57.824 56.400 -0.008 0.000 0.801 26 E CB -0.064 29.630 29.700 -0.011 0.000 0.746 26 E HN 0.266 nan 8.360 nan 0.000 0.450 27 V N 0.697 120.622 119.914 0.018 0.000 2.427 27 V HA -0.209 3.883 4.120 -0.048 0.000 0.248 27 V C 2.249 178.362 176.094 0.032 0.000 1.051 27 V CA 1.182 63.496 62.300 0.023 0.000 1.048 27 V CB -0.216 31.610 31.823 0.006 0.000 0.666 27 V HN 0.134 nan 8.190 nan 0.000 0.456 28 V N -0.488 119.438 119.914 0.019 0.000 2.270 28 V HA -0.191 3.901 4.120 -0.048 0.000 0.245 28 V C 2.421 178.563 176.094 0.081 0.000 1.043 28 V CA 1.790 64.099 62.300 0.013 0.000 1.014 28 V CB -0.360 31.432 31.823 -0.051 0.000 0.645 28 V HN 0.389 nan 8.190 nan 0.000 0.447 29 V N 0.001 119.993 119.914 0.130 0.000 2.407 29 V HA -0.264 3.828 4.120 -0.048 0.000 0.248 29 V C 2.559 178.816 176.094 0.271 0.000 1.055 29 V CA 2.198 64.653 62.300 0.258 0.000 1.049 29 V CB -0.573 31.425 31.823 0.293 0.000 0.662 29 V HN 0.592 nan 8.190 nan 0.000 0.455 30 E N 0.752 121.060 120.200 0.179 0.000 2.038 30 E HA -0.263 4.058 4.350 -0.048 0.000 0.195 30 E C 1.869 178.533 176.600 0.107 0.000 1.000 30 E CA 1.937 58.421 56.400 0.140 0.000 0.803 30 E CB -0.416 29.335 29.700 0.085 0.000 0.750 30 E HN 0.666 nan 8.360 nan 0.000 0.448 31 D N -1.303 119.149 120.400 0.086 0.000 2.224 31 D HA -0.139 4.473 4.640 -0.048 0.000 0.205 31 D C 1.710 178.046 176.300 0.060 0.000 0.965 31 D CA 0.660 54.694 54.000 0.055 0.000 0.852 31 D CB -0.300 40.526 40.800 0.043 0.000 0.947 31 D HN 0.241 nan 8.370 nan 0.000 0.494 32 F N 0.400 120.289 119.950 -0.102 0.000 2.069 32 F HA -0.186 4.314 4.527 -0.045 0.000 0.298 32 F C 1.558 177.179 175.800 -0.298 0.000 1.113 32 F CA 1.561 59.432 58.000 -0.214 0.000 1.214 32 F CB -0.953 37.875 39.000 -0.287 0.000 0.978 32 F HN 0.051 nan 8.300 nan 0.000 0.474 33 Y N -0.809 119.281 120.300 -0.350 0.000 2.509 33 Y HA -0.075 4.445 4.550 -0.050 0.000 0.293 33 Y C 2.351 178.032 175.900 -0.365 0.000 1.133 33 Y CA 0.599 58.383 58.100 -0.528 0.000 1.283 33 Y CB -0.328 37.892 38.460 -0.399 0.000 1.001 33 Y HN -0.078 nan 8.280 nan 0.000 0.555 34 V N 0.252 120.104 119.914 -0.103 0.000 2.343 34 V HA -0.307 3.784 4.120 -0.048 0.000 0.247 34 V C 2.116 178.098 176.094 -0.186 0.000 1.051 34 V CA 1.921 64.158 62.300 -0.105 0.000 1.036 34 V CB -0.405 31.386 31.823 -0.053 0.000 0.654 34 V HN 0.382 nan 8.190 nan 0.000 0.451 35 R N -0.546 119.801 120.500 -0.256 0.000 2.092 35 R HA -0.079 4.233 4.340 -0.048 0.000 0.231 35 R C 2.203 178.072 176.300 -0.718 0.000 1.119 35 R CA 1.198 57.049 56.100 -0.415 0.000 0.970 35 R CB -0.561 29.543 30.300 -0.328 0.000 0.864 35 R HN 0.385 nan 8.270 nan 0.000 0.440 36 V N 1.597 121.112 119.914 -0.666 0.000 2.307 36 V HA -0.166 3.925 4.120 -0.048 0.000 0.245 36 V C 2.126 178.029 176.094 -0.317 0.000 1.045 36 V CA 1.544 63.509 62.300 -0.559 0.000 1.024 36 V CB -0.312 31.111 31.823 -0.667 0.000 0.651 36 V HN 0.278 nan 8.190 nan 0.000 0.449 37 L N -0.071 120.981 121.223 -0.285 0.000 2.552 37 L HA 0.052 4.363 4.340 -0.048 0.000 0.227 37 L C 2.296 179.107 176.870 -0.099 0.000 1.146 37 L CA 0.884 55.627 54.840 -0.162 0.000 0.858 37 L CB -0.550 41.414 42.059 -0.158 0.000 0.969 37 L HN 0.344 nan 8.230 nan 0.000 0.451 38 A N -1.631 121.110 122.820 -0.131 0.000 2.147 38 A HA -0.027 4.264 4.320 -0.048 0.000 0.211 38 A C 0.801 178.359 177.584 -0.043 0.000 1.160 38 A CA -0.006 51.983 52.037 -0.079 0.000 0.781 38 A CB -0.015 18.932 19.000 -0.088 0.000 0.842 38 A HN 0.191 nan 8.150 nan 0.000 0.475 39 D N 0.656 121.019 120.400 -0.062 0.000 2.339 39 D HA 0.126 4.737 4.640 -0.048 0.000 0.256 39 D C -0.238 176.119 176.300 0.095 0.000 1.214 39 D CA -0.138 53.891 54.000 0.047 0.000 0.877 39 D CB 0.750 41.627 40.800 0.127 0.000 1.111 39 D HN 0.077 nan 8.370 nan 0.000 0.478 40 D N 2.481 122.942 120.400 0.102 0.000 2.310 40 D HA -0.117 4.494 4.640 -0.048 0.000 0.212 40 D C 1.334 177.725 176.300 0.151 0.000 0.965 40 D CA 0.842 54.904 54.000 0.103 0.000 0.879 40 D CB 0.315 41.164 40.800 0.082 0.000 0.921 40 D HN 0.608 nan 8.370 nan 0.000 0.510 41 Q N -0.577 119.350 119.800 0.211 0.000 2.425 41 Q HA 0.131 4.442 4.340 -0.048 0.000 0.204 41 Q C 1.537 177.777 176.000 0.400 0.000 0.933 41 Q CA 0.411 56.400 55.803 0.310 0.000 0.939 41 Q CB 0.825 29.776 28.738 0.354 0.000 1.044 41 Q HN 0.344 nan 8.270 nan 0.000 0.513 42 L N -1.886 119.543 121.223 0.344 0.000 2.953 42 L HA 0.154 4.466 4.340 -0.048 0.000 0.258 42 L C 2.085 179.252 176.870 0.496 0.000 1.100 42 L CA 0.022 55.140 54.840 0.464 0.000 0.971 42 L CB 0.022 42.309 42.059 0.381 0.000 1.474 42 L HN -0.049 nan 8.230 nan 0.000 0.540 43 S N 0.964 116.838 115.700 0.290 0.000 2.374 43 S HA -0.233 4.208 4.470 -0.048 0.000 0.227 43 S C 2.102 176.847 174.600 0.242 0.000 1.037 43 S CA 1.826 60.166 58.200 0.235 0.000 1.024 43 S CB -0.032 63.231 63.200 0.105 0.000 0.861 43 S HN 0.457 nan 8.310 nan 0.000 0.456 44 A N -0.216 122.665 122.820 0.102 0.000 2.019 44 A HA 0.045 4.336 4.320 -0.048 0.000 0.219 44 A C 1.774 179.286 177.584 -0.121 0.000 1.164 44 A CA 1.118 53.123 52.037 -0.054 0.000 0.644 44 A CB -0.856 18.034 19.000 -0.184 0.000 0.805 44 A HN 0.615 nan 8.150 nan 0.000 0.449 45 F N -1.618 118.298 119.950 -0.055 0.000 2.293 45 F HA -0.058 4.441 4.527 -0.046 0.000 0.300 45 F C 1.259 176.810 175.800 -0.415 0.000 1.086 45 F CA 1.006 58.827 58.000 -0.298 0.000 1.375 45 F CB -0.203 38.494 39.000 -0.505 0.000 1.045 45 F HN 0.244 nan 8.300 nan 0.000 0.516 46 F N -1.263 118.758 119.950 0.119 0.000 2.641 46 F HA 0.190 4.687 4.527 -0.050 0.000 0.302 46 F C 1.154 176.948 175.800 -0.011 0.000 1.098 46 F CA -0.254 57.765 58.000 0.032 0.000 1.318 46 F CB -0.350 38.648 39.000 -0.004 0.000 1.035 46 F HN -0.367 nan 8.300 nan 0.000 0.551 47 S N 0.540 116.300 115.700 0.100 0.000 2.481 47 S HA 0.397 4.839 4.470 -0.048 0.000 0.282 47 S C 1.094 175.704 174.600 0.016 0.000 1.243 47 S CA 0.702 58.927 58.200 0.042 0.000 1.078 47 S CB -0.088 63.114 63.200 0.003 0.000 0.916 47 S HN 0.794 nan 8.310 nan 0.000 0.495 48 G N 3.404 112.213 108.800 0.016 0.000 2.136 48 G HA2 -0.228 3.703 3.960 -0.048 0.000 0.242 48 G HA3 -0.228 3.703 3.960 -0.048 0.000 0.242 48 G C 0.133 175.035 174.900 0.003 0.000 0.989 48 G CA 0.281 45.382 45.100 0.002 0.000 0.682 48 G HN 1.220 nan 8.290 nan 0.000 0.522 49 T N -1.939 112.627 114.554 0.021 0.000 2.867 49 T HA 0.569 4.890 4.350 -0.048 0.000 0.282 49 T C 0.144 174.845 174.700 0.000 0.000 1.000 49 T CA -0.447 61.664 62.100 0.017 0.000 1.042 49 T CB 1.880 70.782 68.868 0.057 0.000 0.973 49 T HN 0.221 nan 8.240 nan 0.000 0.465 50 N N 3.808 122.501 118.700 -0.013 0.000 2.406 50 N HA 0.050 4.761 4.740 -0.048 0.000 0.269 50 N C 1.144 176.625 175.510 -0.048 0.000 1.210 50 N CA -0.508 52.528 53.050 -0.024 0.000 0.966 50 N CB 0.045 38.521 38.487 -0.018 0.000 1.293 50 N HN 0.558 nan 8.380 nan 0.000 0.491 51 M N 1.012 120.568 119.600 -0.074 0.000 2.159 51 M HA -0.130 4.321 4.480 -0.048 0.000 0.263 51 M C 2.050 178.277 176.300 -0.121 0.000 1.063 51 M CA 0.893 56.102 55.300 -0.152 0.000 1.110 51 M CB -1.399 31.097 32.600 -0.174 0.000 1.374 51 M HN 0.563 nan 8.290 nan 0.000 0.411 52 S N 0.204 115.868 115.700 -0.060 0.000 2.356 52 S HA -0.168 4.273 4.470 -0.048 0.000 0.223 52 S C 2.196 176.791 174.600 -0.010 0.000 1.032 52 S CA 1.307 59.493 58.200 -0.024 0.000 1.005 52 S CB -0.107 63.087 63.200 -0.009 0.000 0.867 52 S HN 0.458 nan 8.310 nan 0.000 0.449 53 R N -0.091 120.401 120.500 -0.013 0.000 2.075 53 R HA -0.046 4.265 4.340 -0.048 0.000 0.232 53 R C 2.423 178.726 176.300 0.005 0.000 1.126 53 R CA 1.530 57.631 56.100 0.002 0.000 0.963 53 R CB -0.537 29.761 30.300 -0.003 0.000 0.858 53 R HN 0.505 nan 8.270 nan 0.000 0.435 54 L N 1.592 122.797 121.223 -0.030 0.000 2.046 54 L HA -0.165 4.146 4.340 -0.048 0.000 0.208 54 L C 1.862 178.736 176.870 0.007 0.000 1.077 54 L CA 1.881 56.700 54.840 -0.035 0.000 0.747 54 L CB -0.311 41.673 42.059 -0.126 0.000 0.896 54 L HN 0.014 nan 8.230 nan 0.000 0.432 55 K N -0.465 119.926 120.400 -0.015 0.000 2.009 55 K HA -0.142 4.150 4.320 -0.048 0.000 0.210 55 K C 2.031 178.705 176.600 0.124 0.000 1.049 55 K CA 1.454 57.804 56.287 0.104 0.000 0.929 55 K CB -0.912 31.638 32.500 0.084 0.000 0.714 55 K HN 0.568 nan 8.250 nan 0.000 0.440 56 G N 1.872 110.729 108.800 0.094 0.000 2.476 56 G HA2 -0.277 3.654 3.960 -0.048 0.000 0.218 56 G HA3 -0.277 3.654 3.960 -0.048 0.000 0.218 56 G C 1.419 176.407 174.900 0.146 0.000 1.164 56 G CA 0.860 46.028 45.100 0.114 0.000 0.768 56 G HN 0.114 nan 8.290 nan 0.000 0.560 57 K N 0.183 120.668 120.400 0.141 0.000 2.097 57 K HA 0.045 4.337 4.320 -0.048 0.000 0.205 57 K C 2.625 179.375 176.600 0.249 0.000 1.050 57 K CA 0.577 56.994 56.287 0.217 0.000 0.938 57 K CB -0.777 31.833 32.500 0.183 0.000 0.718 57 K HN 0.305 nan 8.250 nan 0.000 0.442 58 V N 0.918 120.911 119.914 0.131 0.000 2.453 58 V HA -0.148 3.943 4.120 -0.048 0.000 0.247 58 V C 2.434 178.487 176.094 -0.068 0.000 1.048 58 V CA 0.970 63.248 62.300 -0.036 0.000 1.049 58 V CB -0.210 31.651 31.823 0.063 0.000 0.672 58 V HN -0.058 nan 8.190 nan 0.000 0.457 59 V N -0.104 119.867 119.914 0.095 0.000 2.295 59 V HA -0.304 3.788 4.120 -0.048 0.000 0.246 59 V C 2.436 178.629 176.094 0.164 0.000 1.049 59 V CA 2.381 64.747 62.300 0.110 0.000 1.024 59 V CB -0.518 31.309 31.823 0.006 0.000 0.648 59 V HN 0.619 nan 8.190 nan 0.000 0.447 60 E N -0.772 119.566 120.200 0.231 0.000 2.085 60 E HA -0.267 4.054 4.350 -0.048 0.000 0.194 60 E C 2.043 178.824 176.600 0.302 0.000 0.994 60 E CA 1.720 58.309 56.400 0.315 0.000 0.801 60 E CB -0.166 29.747 29.700 0.354 0.000 0.743 60 E HN 0.587 nan 8.360 nan 0.000 0.453 61 F N 0.075 120.064 119.950 0.064 0.000 2.060 61 F HA -0.144 4.374 4.527 -0.016 0.000 0.295 61 F C 1.839 177.614 175.800 -0.042 0.000 1.120 61 F CA 1.567 59.413 58.000 -0.258 0.000 1.205 61 F CB -0.475 38.133 39.000 -0.652 0.000 0.986 61 F HN 0.013 nan 8.300 nan 0.000 0.470 62 F N 0.282 120.325 119.950 0.154 0.000 2.091 62 F HA -0.295 4.197 4.527 -0.057 0.000 0.299 62 F C 2.637 178.437 175.800 0.000 0.000 1.103 62 F CA 0.644 58.675 58.000 0.052 0.000 1.228 62 F CB -0.937 38.100 39.000 0.062 0.000 0.984 62 F HN 0.127 nan 8.300 nan 0.000 0.477 63 A N 0.203 123.185 122.820 0.270 0.000 1.917 63 A HA -0.222 4.069 4.320 -0.048 0.000 0.219 63 A C 2.302 179.898 177.584 0.019 0.000 1.182 63 A CA 2.019 54.206 52.037 0.250 0.000 0.633 63 A CB -1.188 18.002 19.000 0.315 0.000 0.819 63 A HN 0.371 nan 8.150 nan 0.000 0.448 64 A N -0.616 122.172 122.820 -0.054 0.000 1.929 64 A HA 0.308 4.599 4.320 -0.048 0.000 0.216 64 A C 2.423 179.893 177.584 -0.189 0.000 1.176 64 A CA 1.647 53.601 52.037 -0.138 0.000 0.628 64 A CB -0.823 18.112 19.000 -0.109 0.000 0.816 64 A HN 1.058 nan 8.150 nan 0.000 0.444 65 A N -0.380 122.274 122.820 -0.277 0.000 2.015 65 A HA 0.114 4.405 4.320 -0.048 0.000 0.219 65 A C 1.707 179.246 177.584 -0.075 0.000 1.163 65 A CA 1.065 52.964 52.037 -0.230 0.000 0.646 65 A CB -0.421 18.420 19.000 -0.265 0.000 0.806 65 A HN 0.449 nan 8.150 nan 0.000 0.448 66 L N -1.040 120.174 121.223 -0.016 0.000 2.685 66 L HA 0.284 4.595 4.340 -0.048 0.000 0.233 66 L C 1.326 178.224 176.870 0.048 0.000 1.173 66 L CA 0.382 55.242 54.840 0.034 0.000 0.961 66 L CB -0.256 41.852 42.059 0.082 0.000 1.217 66 L HN 0.520 nan 8.230 nan 0.000 0.478 67 G N 0.247 109.036 108.800 -0.018 0.000 2.149 67 G HA2 -0.209 3.722 3.960 -0.048 0.000 0.235 67 G HA3 -0.209 3.722 3.960 -0.048 0.000 0.235 67 G C 0.517 175.358 174.900 -0.098 0.000 1.018 67 G CA -0.136 44.943 45.100 -0.036 0.000 0.728 67 G HN 0.518 nan 8.290 nan 0.000 0.508 68 G N -0.091 108.558 108.800 -0.252 0.000 2.651 68 G HA2 0.595 4.527 3.960 -0.048 0.000 0.260 68 G HA3 0.595 4.527 3.960 -0.048 0.000 0.260 68 G C -0.115 174.545 174.900 -0.399 0.000 1.216 68 G CA -0.119 44.572 45.100 -0.683 0.000 0.913 68 G HN 0.180 nan 8.290 nan 0.000 0.535 69 P HA 0.084 nan 4.420 nan 0.000 0.231 69 P C 0.134 177.351 177.300 -0.139 0.000 1.168 69 P CA 0.777 63.761 63.100 -0.193 0.000 0.779 69 P CB 0.564 32.180 31.700 -0.140 0.000 0.844 70 E N 0.969 121.076 120.200 -0.155 0.000 2.179 70 E HA 0.385 4.706 4.350 -0.048 0.000 0.275 70 E C -2.322 174.255 176.600 -0.039 0.000 0.945 70 E CA -2.399 53.954 56.400 -0.078 0.000 0.792 70 E CB 0.860 30.522 29.700 -0.063 0.000 1.125 70 E HN 0.114 nan 8.360 nan 0.000 0.397 71 P HA -0.015 nan 4.420 nan 0.000 0.269 71 P C -0.613 176.736 177.300 0.083 0.000 1.209 71 P CA -0.115 62.998 63.100 0.022 0.000 0.776 71 P CB 0.155 31.858 31.700 0.006 0.000 0.876 72 Y N 1.836 122.129 120.300 -0.011 0.000 2.402 72 Y HA 0.205 4.717 4.550 -0.064 0.000 0.333 72 Y C 1.313 177.248 175.900 0.057 0.000 1.076 72 Y CA 0.350 58.474 58.100 0.041 0.000 1.299 72 Y CB 0.424 38.918 38.460 0.057 0.000 1.197 72 Y HN 0.443 nan 8.280 nan 0.000 0.517 73 T N 1.608 115.891 114.554 -0.451 0.000 3.054 73 T HA 0.383 4.705 4.350 -0.048 0.000 0.255 73 T C 0.878 175.247 174.700 -0.552 0.000 1.035 73 T CA 0.158 62.027 62.100 -0.385 0.000 0.941 73 T CB -0.323 68.445 68.868 -0.166 0.000 1.026 73 T HN 0.714 nan 8.240 nan 0.000 0.533 74 G N 1.322 109.424 108.800 -1.164 0.000 2.504 74 G HA2 0.613 4.544 3.960 -0.048 0.000 0.257 74 G HA3 0.613 4.544 3.960 -0.048 0.000 0.257 74 G C -0.012 174.662 174.900 -0.376 0.000 1.451 74 G CA -0.509 44.191 45.100 -0.667 0.000 1.059 74 G HN 0.647 nan 8.290 nan 0.000 0.550 75 A N -0.118 122.693 122.820 -0.014 0.000 2.316 75 A HA 0.693 4.984 4.320 -0.048 0.000 0.284 75 A C -2.151 175.588 177.584 0.259 0.000 1.115 75 A CA -1.047 51.040 52.037 0.083 0.000 0.812 75 A CB 0.322 19.341 19.000 0.031 0.000 1.064 75 A HN 0.430 nan 8.150 nan 0.000 0.489 76 P HA 0.073 nan 4.420 nan 0.000 0.269 76 P C 0.981 178.367 177.300 0.144 0.000 1.215 76 P CA -0.314 62.919 63.100 0.221 0.000 0.780 76 P CB 0.305 32.094 31.700 0.149 0.000 0.898 77 M N 1.164 120.845 119.600 0.135 0.000 2.159 77 M HA -0.139 4.312 4.480 -0.048 0.000 0.263 77 M C 1.826 178.247 176.300 0.202 0.000 1.063 77 M CA 1.861 57.240 55.300 0.133 0.000 1.110 77 M CB -1.192 31.451 32.600 0.072 0.000 1.374 77 M HN 0.457 nan 8.290 nan 0.000 0.411 78 K N 0.194 120.669 120.400 0.125 0.000 2.001 78 K HA -0.195 4.097 4.320 -0.048 0.000 0.208 78 K C 2.133 178.780 176.600 0.079 0.000 1.048 78 K CA 1.381 57.727 56.287 0.099 0.000 0.932 78 K CB -0.109 32.431 32.500 0.066 0.000 0.715 78 K HN 0.304 nan 8.250 nan 0.000 0.437 79 Q N 0.385 120.218 119.800 0.056 0.000 2.030 79 Q HA -0.167 4.144 4.340 -0.048 0.000 0.204 79 Q C 2.082 178.074 176.000 -0.014 0.000 0.986 79 Q CA 1.866 57.684 55.803 0.025 0.000 0.843 79 Q CB -0.133 28.620 28.738 0.025 0.000 0.904 79 Q HN 0.293 nan 8.270 nan 0.000 0.420 80 V N 0.239 120.116 119.914 -0.061 0.000 2.407 80 V HA -0.247 3.844 4.120 -0.048 0.000 0.248 80 V C 1.100 177.029 176.094 -0.276 0.000 1.055 80 V CA 2.297 64.477 62.300 -0.199 0.000 1.049 80 V CB -0.342 31.301 31.823 -0.300 0.000 0.662 80 V HN 0.492 nan 8.190 nan 0.000 0.455 81 H N -1.103 117.951 119.070 -0.027 0.000 2.539 81 H HA 0.265 4.791 4.556 -0.050 0.000 0.269 81 H C 1.161 176.475 175.328 -0.023 0.000 0.980 81 H CA -0.117 55.905 56.048 -0.042 0.000 1.152 81 H CB 0.092 29.827 29.762 -0.045 0.000 1.407 81 H HN 0.479 nan 8.280 nan 0.000 0.564 82 Q N 0.696 120.536 119.800 0.066 0.000 2.289 82 Q HA 0.183 4.494 4.340 -0.048 0.000 0.273 82 Q C 0.573 176.596 176.000 0.038 0.000 1.029 82 Q CA 0.533 56.366 55.803 0.049 0.000 0.896 82 Q CB 0.409 29.167 28.738 0.033 0.000 1.182 82 Q HN 0.678 nan 8.270 nan 0.000 0.385 83 G N 3.782 112.609 108.800 0.045 0.000 2.149 83 G HA2 -0.283 3.648 3.960 -0.048 0.000 0.235 83 G HA3 -0.283 3.648 3.960 -0.048 0.000 0.235 83 G C 0.437 175.374 174.900 0.061 0.000 1.018 83 G CA 0.323 45.450 45.100 0.044 0.000 0.728 83 G HN 0.747 nan 8.290 nan 0.000 0.508 84 R N -0.343 120.208 120.500 0.085 0.000 2.404 84 R HA 0.390 4.701 4.340 -0.048 0.000 0.237 84 R C 1.881 178.317 176.300 0.226 0.000 0.907 84 R CA 0.467 56.653 56.100 0.143 0.000 1.063 84 R CB 0.470 30.838 30.300 0.114 0.000 1.134 84 R HN 1.257 nan 8.270 nan 0.000 0.529 85 G N 2.275 111.168 108.800 0.154 0.000 2.221 85 G HA2 -0.273 3.658 3.960 -0.048 0.000 0.265 85 G HA3 -0.273 3.658 3.960 -0.048 0.000 0.265 85 G C 0.109 175.138 174.900 0.216 0.000 1.041 85 G CA -0.005 45.203 45.100 0.180 0.000 0.807 85 G HN 0.238 nan 8.290 nan 0.000 0.502 86 I N 1.835 122.461 120.570 0.093 0.000 2.471 86 I HA 0.343 4.485 4.170 -0.048 0.000 0.286 86 I C 1.379 177.613 176.117 0.196 0.000 1.079 86 I CA 0.434 61.752 61.300 0.031 0.000 1.398 86 I CB 0.796 38.686 38.000 -0.183 0.000 1.403 86 I HN 0.345 nan 8.210 nan 0.000 0.530 87 T N 2.876 117.678 114.554 0.414 0.000 2.923 87 T HA 0.307 4.629 4.350 -0.048 0.000 0.281 87 T C 1.007 175.800 174.700 0.154 0.000 0.995 87 T CA -0.922 61.303 62.100 0.208 0.000 0.985 87 T CB 1.467 70.412 68.868 0.129 0.000 1.114 87 T HN 0.383 nan 8.240 nan 0.000 0.548 88 M N 0.173 119.825 119.600 0.087 0.000 2.296 88 M HA -0.025 4.426 4.480 -0.048 0.000 0.265 88 M C 2.048 178.420 176.300 0.120 0.000 1.064 88 M CA 1.620 56.971 55.300 0.085 0.000 1.109 88 M CB -1.721 30.896 32.600 0.028 0.000 1.396 88 M HN 1.009 nan 8.290 nan 0.000 0.430 89 H N -0.304 118.746 119.070 -0.032 0.000 2.353 89 H HA -0.155 4.373 4.556 -0.047 0.000 0.300 89 H C 1.934 177.236 175.328 -0.044 0.000 1.090 89 H CA 2.157 58.156 56.048 -0.082 0.000 1.327 89 H CB 0.048 29.696 29.762 -0.190 0.000 1.383 89 H HN 0.382 nan 8.280 nan 0.000 0.508 90 H N -0.984 118.134 119.070 0.080 0.000 2.326 90 H HA -0.130 4.397 4.556 -0.048 0.000 0.301 90 H C 2.172 177.503 175.328 0.005 0.000 1.081 90 H CA 1.371 57.430 56.048 0.019 0.000 1.334 90 H CB -0.982 28.797 29.762 0.028 0.000 1.385 90 H HN 0.421 nan 8.280 nan 0.000 0.504 91 F N 2.035 122.013 119.950 0.047 0.000 2.091 91 F HA -0.270 4.226 4.527 -0.051 0.000 0.299 91 F C 2.548 178.339 175.800 -0.015 0.000 1.103 91 F CA 1.620 59.618 58.000 -0.002 0.000 1.228 91 F CB -0.146 38.838 39.000 -0.028 0.000 0.984 91 F HN -0.030 nan 8.300 nan 0.000 0.477 92 S N 0.479 116.266 115.700 0.144 0.000 2.382 92 S HA -0.167 4.275 4.470 -0.048 0.000 0.228 92 S C 1.813 176.335 174.600 -0.130 0.000 1.027 92 S CA 1.234 59.446 58.200 0.019 0.000 0.991 92 S CB -0.500 62.714 63.200 0.024 0.000 0.823 92 S HN 0.223 nan 8.310 nan 0.000 0.469 93 L N 1.249 122.365 121.223 -0.178 0.000 2.083 93 L HA -0.036 4.275 4.340 -0.048 0.000 0.209 93 L C 2.311 179.074 176.870 -0.177 0.000 1.083 93 L CA 1.241 55.944 54.840 -0.228 0.000 0.752 93 L CB -0.985 40.981 42.059 -0.156 0.000 0.899 93 L HN 0.160 nan 8.230 nan 0.000 0.433 94 V N -0.620 119.268 119.914 -0.044 0.000 2.270 94 V HA -0.260 3.831 4.120 -0.048 0.000 0.245 94 V C 2.676 178.792 176.094 0.037 0.000 1.043 94 V CA 1.546 63.898 62.300 0.087 0.000 1.014 94 V CB -1.182 30.655 31.823 0.023 0.000 0.645 94 V HN 0.483 nan 8.190 nan 0.000 0.447 95 A N 0.598 123.281 122.820 -0.228 0.000 1.940 95 A HA -0.127 4.164 4.320 -0.048 0.000 0.219 95 A C 2.401 179.895 177.584 -0.150 0.000 1.176 95 A CA 2.054 53.947 52.037 -0.239 0.000 0.631 95 A CB -1.243 17.594 19.000 -0.271 0.000 0.814 95 A HN 0.544 nan 8.150 nan 0.000 0.446 96 G N -1.321 107.383 108.800 -0.161 0.000 2.418 96 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.217 96 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.217 96 G C 1.482 176.302 174.900 -0.134 0.000 1.158 96 G CA 1.090 46.083 45.100 -0.178 0.000 0.771 96 G HN 0.656 nan 8.290 nan 0.000 0.545 97 H N -0.282 118.811 119.070 0.038 0.000 2.387 97 H HA -0.015 4.512 4.556 -0.049 0.000 0.299 97 H C 2.514 177.933 175.328 0.150 0.000 1.090 97 H CA 1.237 57.350 56.048 0.110 0.000 1.332 97 H CB -0.454 29.381 29.762 0.122 0.000 1.386 97 H HN 0.308 nan 8.280 nan 0.000 0.516 98 L N 0.899 122.202 121.223 0.133 0.000 2.046 98 L HA -0.061 4.250 4.340 -0.048 0.000 0.208 98 L C 2.558 179.306 176.870 -0.202 0.000 1.077 98 L CA 1.720 56.378 54.840 -0.304 0.000 0.747 98 L CB -0.766 40.885 42.059 -0.679 0.000 0.896 98 L HN 0.172 nan 8.230 nan 0.000 0.432 99 A N -0.717 122.017 122.820 -0.144 0.000 1.908 99 A HA -0.236 4.055 4.320 -0.048 0.000 0.218 99 A C 1.981 179.524 177.584 -0.069 0.000 1.181 99 A CA 2.009 53.977 52.037 -0.116 0.000 0.627 99 A CB -0.853 18.089 19.000 -0.097 0.000 0.818 99 A HN 0.548 nan 8.150 nan 0.000 0.445 100 D N -0.100 120.286 120.400 -0.023 0.000 2.178 100 D HA 0.013 4.624 4.640 -0.048 0.000 0.202 100 D C 2.129 178.434 176.300 0.009 0.000 0.974 100 D CA 1.350 55.355 54.000 0.007 0.000 0.841 100 D CB -0.332 40.499 40.800 0.052 0.000 0.953 100 D HN 0.452 nan 8.370 nan 0.000 0.478 101 A N 0.478 123.306 122.820 0.013 0.000 1.929 101 A HA -0.028 4.263 4.320 -0.048 0.000 0.216 101 A C 2.328 179.887 177.584 -0.041 0.000 1.176 101 A CA 0.529 52.569 52.037 0.005 0.000 0.628 101 A CB -0.597 18.427 19.000 0.040 0.000 0.816 101 A HN 0.163 nan 8.150 nan 0.000 0.444 102 L N -0.622 120.550 121.223 -0.085 0.000 2.083 102 L HA -0.158 4.154 4.340 -0.048 0.000 0.209 102 L C 2.771 179.601 176.870 -0.067 0.000 1.083 102 L CA 1.701 56.482 54.840 -0.099 0.000 0.752 102 L CB -0.888 41.085 42.059 -0.142 0.000 0.899 102 L HN 0.322 nan 8.230 nan 0.000 0.433 103 T N -0.032 114.490 114.554 -0.053 0.000 2.674 103 T HA -0.203 4.118 4.350 -0.048 0.000 0.265 103 T C 2.039 176.723 174.700 -0.028 0.000 1.039 103 T CA 1.449 63.527 62.100 -0.038 0.000 1.150 103 T CB -0.324 68.526 68.868 -0.029 0.000 0.864 103 T HN 0.447 nan 8.240 nan 0.000 0.427 104 A N 1.402 124.210 122.820 -0.020 0.000 1.940 104 A HA 0.083 4.374 4.320 -0.048 0.000 0.219 104 A C 2.495 180.068 177.584 -0.017 0.000 1.176 104 A CA 1.848 53.877 52.037 -0.013 0.000 0.631 104 A CB -0.936 18.062 19.000 -0.003 0.000 0.814 104 A HN 0.530 nan 8.150 nan 0.000 0.446 105 A N -2.051 120.753 122.820 -0.025 0.000 2.206 105 A HA 0.380 4.671 4.320 -0.048 0.000 0.211 105 A C 1.887 179.452 177.584 -0.032 0.000 1.158 105 A CA 1.316 53.335 52.037 -0.029 0.000 0.761 105 A CB -0.892 18.085 19.000 -0.039 0.000 0.801 105 A HN 1.942 nan 8.150 nan 0.000 0.473 106 G N -1.674 107.106 108.800 -0.032 0.000 2.141 106 G HA2 -0.195 3.736 3.960 -0.048 0.000 0.242 106 G HA3 -0.195 3.736 3.960 -0.048 0.000 0.242 106 G C 0.160 175.037 174.900 -0.038 0.000 0.982 106 G CA 0.045 45.127 45.100 -0.031 0.000 0.662 106 G HN 0.797 nan 8.290 nan 0.000 0.527 107 V N 2.105 121.990 119.914 -0.048 0.000 2.529 107 V HA 0.304 4.395 4.120 -0.048 0.000 0.292 107 V C -1.083 174.982 176.094 -0.049 0.000 1.028 107 V CA -0.827 61.439 62.300 -0.055 0.000 1.074 107 V CB 0.823 32.601 31.823 -0.074 0.000 0.958 107 V HN 0.194 nan 8.190 nan 0.000 0.481 108 P HA 0.118 nan 4.420 nan 0.000 0.266 108 P C 0.958 178.234 177.300 -0.041 0.000 1.195 108 P CA 0.141 63.218 63.100 -0.037 0.000 0.768 108 P CB 0.542 32.223 31.700 -0.032 0.000 0.838 109 S N 1.688 117.367 115.700 -0.035 0.000 2.389 109 S HA -0.251 4.190 4.470 -0.048 0.000 0.231 109 S C 1.464 176.042 174.600 -0.037 0.000 1.052 109 S CA 1.840 60.019 58.200 -0.036 0.000 1.053 109 S CB -0.592 62.591 63.200 -0.028 0.000 0.886 109 S HN 0.596 nan 8.310 nan 0.000 0.456 110 E N 0.527 120.707 120.200 -0.032 0.000 2.150 110 E HA -0.035 4.286 4.350 -0.048 0.000 0.193 110 E C 2.236 178.814 176.600 -0.036 0.000 0.985 110 E CA 1.334 57.716 56.400 -0.030 0.000 0.814 110 E CB -0.534 29.151 29.700 -0.024 0.000 0.752 110 E HN 0.461 nan 8.360 nan 0.000 0.466 111 T N 0.486 115.015 114.554 -0.042 0.000 2.942 111 T HA 0.057 4.378 4.350 -0.048 0.000 0.265 111 T C 1.890 176.550 174.700 -0.067 0.000 1.062 111 T CA 0.539 62.609 62.100 -0.049 0.000 1.139 111 T CB -0.095 68.743 68.868 -0.050 0.000 0.883 111 T HN 0.086 nan 8.240 nan 0.000 0.468 112 I N 1.462 121.989 120.570 -0.071 0.000 2.252 112 I HA -0.152 3.989 4.170 -0.048 0.000 0.245 112 I C 2.687 178.756 176.117 -0.080 0.000 1.102 112 I CA 1.043 62.289 61.300 -0.090 0.000 1.385 112 I CB -0.842 37.106 38.000 -0.086 0.000 1.064 112 I HN 0.203 nan 8.210 nan 0.000 0.414 113 T N 0.116 114.636 114.554 -0.058 0.000 2.720 113 T HA -0.258 4.063 4.350 -0.048 0.000 0.268 113 T C 1.810 176.486 174.700 -0.041 0.000 1.037 113 T CA 1.799 63.872 62.100 -0.044 0.000 1.144 113 T CB -0.271 68.577 68.868 -0.033 0.000 0.864 113 T HN 0.453 nan 8.240 nan 0.000 0.444 114 E N 0.400 120.574 120.200 -0.043 0.000 2.106 114 E HA -0.087 4.234 4.350 -0.048 0.000 0.192 114 E C 2.117 178.689 176.600 -0.047 0.000 0.984 114 E CA 0.864 57.241 56.400 -0.037 0.000 0.806 114 E CB -0.220 29.460 29.700 -0.033 0.000 0.750 114 E HN 0.490 nan 8.360 nan 0.000 0.458 115 I N 0.724 121.249 120.570 -0.075 0.000 2.252 115 I HA -0.265 3.876 4.170 -0.048 0.000 0.245 115 I C 2.231 178.289 176.117 -0.099 0.000 1.102 115 I CA 0.831 62.066 61.300 -0.109 0.000 1.385 115 I CB -0.082 37.814 38.000 -0.175 0.000 1.064 115 I HN 0.198 nan 8.210 nan 0.000 0.414 116 L N 0.184 121.355 121.223 -0.087 0.000 2.265 116 L HA -0.119 4.193 4.340 -0.048 0.000 0.215 116 L C 2.486 179.355 176.870 -0.002 0.000 1.117 116 L CA 1.194 56.002 54.840 -0.053 0.000 0.782 116 L CB -0.934 41.094 42.059 -0.052 0.000 0.914 116 L HN 0.325 nan 8.230 nan 0.000 0.441 117 G N -0.813 107.982 108.800 -0.008 0.000 2.464 117 G HA2 -0.088 3.843 3.960 -0.048 0.000 0.217 117 G HA3 -0.088 3.843 3.960 -0.048 0.000 0.217 117 G C 1.531 176.443 174.900 0.021 0.000 1.138 117 G CA 0.489 45.593 45.100 0.008 0.000 0.793 117 G HN 0.192 nan 8.290 nan 0.000 0.539 118 V N 1.126 121.048 119.914 0.014 0.000 2.488 118 V HA -0.027 4.064 4.120 -0.048 0.000 0.246 118 V C 2.638 178.784 176.094 0.087 0.000 1.046 118 V CA 0.731 63.050 62.300 0.032 0.000 1.053 118 V CB -0.161 31.666 31.823 0.008 0.000 0.679 118 V HN 0.203 nan 8.190 nan 0.000 0.458 119 I N 0.841 121.465 120.570 0.089 0.000 2.193 119 I HA -0.094 4.047 4.170 -0.048 0.000 0.240 119 I C 2.785 179.080 176.117 0.296 0.000 1.084 119 I CA 1.654 63.063 61.300 0.181 0.000 1.365 119 I CB -1.789 36.249 38.000 0.063 0.000 1.064 119 I HN 0.252 nan 8.210 nan 0.000 0.410 120 A N 1.845 124.806 122.820 0.235 0.000 1.896 120 A HA -0.202 4.089 4.320 -0.048 0.000 0.220 120 A C 0.115 177.741 177.584 0.070 0.000 1.206 120 A CA 2.345 54.528 52.037 0.243 0.000 0.647 120 A CB -2.334 16.743 19.000 0.128 0.000 0.828 120 A HN 0.314 nan 8.150 nan 0.000 0.455 121 P HA -0.096 nan 4.420 nan 0.000 0.223 121 P C 1.028 178.315 177.300 -0.021 0.000 1.144 121 P CA 0.744 63.841 63.100 -0.004 0.000 0.783 121 P CB -0.155 31.561 31.700 0.026 0.000 0.771 122 L N -1.661 119.599 121.223 0.062 0.000 2.551 122 L HA -0.009 4.302 4.340 -0.048 0.000 0.228 122 L C 2.226 179.025 176.870 -0.120 0.000 1.153 122 L CA 0.507 55.399 54.840 0.086 0.000 0.851 122 L CB -0.776 41.447 42.059 0.274 0.000 0.959 122 L HN -0.031 nan 8.230 nan 0.000 0.451 123 A N 0.172 122.659 122.820 -0.555 0.000 2.067 123 A HA -0.130 4.162 4.320 -0.048 0.000 0.219 123 A C 2.347 179.677 177.584 -0.423 0.000 1.158 123 A CA 1.527 52.962 52.037 -1.003 0.000 0.661 123 A CB -0.656 17.436 19.000 -1.512 0.000 0.801 123 A HN 0.319 nan 8.150 nan 0.000 0.452 124 V N -1.782 117.987 119.914 -0.242 0.000 2.343 124 V HA -0.236 3.855 4.120 -0.048 0.000 0.247 124 V C 1.756 177.801 176.094 -0.082 0.000 1.051 124 V CA 2.466 64.689 62.300 -0.129 0.000 1.036 124 V CB -0.814 30.965 31.823 -0.073 0.000 0.654 124 V HN 0.397 nan 8.190 nan 0.000 0.451 125 D N 0.504 120.869 120.400 -0.059 0.000 2.120 125 D HA -0.019 4.592 4.640 -0.048 0.000 0.202 125 D C 2.342 178.637 176.300 -0.009 0.000 0.972 125 D CA 1.617 55.614 54.000 -0.004 0.000 0.837 125 D CB -0.226 40.600 40.800 0.043 0.000 0.989 125 D HN 0.427 nan 8.370 nan 0.000 0.469 126 V N 1.136 121.006 119.914 -0.073 0.000 2.295 126 V HA -0.133 3.959 4.120 -0.048 0.000 0.246 126 V C 1.631 177.673 176.094 -0.086 0.000 1.049 126 V CA 1.766 63.970 62.300 -0.161 0.000 1.024 126 V CB -0.667 31.028 31.823 -0.214 0.000 0.648 126 V HN 0.339 nan 8.190 nan 0.000 0.447 127 T N 0.000 114.499 114.554 -0.092 0.000 3.816 127 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 127 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 127 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658