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 2ca9_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASSFEYN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.627 174.600 0.045 0.000 1.055 9 S CA 0.000 58.222 58.200 0.036 0.000 1.107 9 S CB 0.000 63.220 63.200 0.033 0.000 0.593 10 I N -0.068 120.529 120.570 0.045 0.000 2.478 10 I HA 0.844 5.013 4.170 -0.003 0.000 0.287 10 I C -1.654 174.500 176.117 0.062 0.000 1.042 10 I CA -0.639 60.694 61.300 0.056 0.000 1.067 10 I CB 1.258 39.288 38.000 0.050 0.000 1.233 10 I HN 0.468 nan 8.210 nan 0.000 0.431 11 I N 6.524 127.147 120.570 0.089 0.000 2.377 11 I HA 0.783 4.952 4.170 -0.003 0.000 0.293 11 I C 0.693 176.904 176.117 0.156 0.000 0.987 11 I CA -0.181 61.187 61.300 0.114 0.000 1.185 11 I CB 1.618 39.691 38.000 0.121 0.000 1.341 11 I HN 0.850 nan 8.210 nan 0.000 0.455 12 R N 5.745 126.315 120.500 0.117 0.000 2.474 12 R HA 0.893 5.232 4.340 -0.003 0.000 0.295 12 R C -1.051 175.338 176.300 0.149 0.000 0.980 12 R CA -0.402 55.729 56.100 0.051 0.000 0.934 12 R CB 0.803 31.099 30.300 -0.006 0.000 1.101 12 R HN 0.677 nan 8.270 nan 0.000 0.469 13 F N -1.461 118.488 119.950 -0.002 0.000 2.685 13 F HA 0.792 5.318 4.527 -0.003 0.000 0.315 13 F C -0.344 175.453 175.800 -0.005 0.000 1.126 13 F CA -1.192 56.806 58.000 -0.004 0.000 0.950 13 F CB 1.289 40.286 39.000 -0.005 0.000 1.360 13 F HN 0.410 nan 8.300 nan 0.000 0.469 14 S N 0.789 116.586 115.700 0.163 0.000 2.608 14 S HA 0.817 5.286 4.470 -0.003 0.000 0.291 14 S C -0.895 173.785 174.600 0.133 0.000 1.146 14 S CA -0.716 57.513 58.200 0.047 0.000 1.043 14 S CB 1.855 65.084 63.200 0.048 0.000 1.037 14 S HN 0.576 nan 8.310 nan 0.000 0.520 15 V N 1.879 121.815 119.914 0.037 0.000 2.709 15 V HA 0.531 4.650 4.120 -0.003 0.000 0.308 15 V C -0.374 175.736 176.094 0.026 0.000 1.062 15 V CA -0.724 61.615 62.300 0.064 0.000 0.901 15 V CB 2.182 34.029 31.823 0.040 0.000 1.003 15 V HN 0.901 nan 8.190 nan 0.000 0.425 16 S N 4.412 120.131 115.700 0.033 0.000 2.509 16 S HA 0.899 5.368 4.470 -0.003 0.000 0.297 16 S C -0.861 173.746 174.600 0.013 0.000 1.118 16 S CA -0.520 57.691 58.200 0.017 0.000 1.074 16 S CB 1.659 64.870 63.200 0.019 0.000 1.038 16 S HN 0.553 nan 8.310 nan 0.000 0.498 17 L N 2.063 123.289 121.223 0.005 0.000 2.591 17 L HA 0.354 4.692 4.340 -0.003 0.000 0.257 17 L C -1.352 175.518 176.870 0.000 0.000 0.935 17 L CA -0.405 54.437 54.840 0.002 0.000 0.873 17 L CB 1.911 43.969 42.059 -0.003 0.000 1.397 17 L HN 0.512 nan 8.230 nan 0.000 0.414 18 Q N 2.147 121.947 119.800 0.001 0.000 2.361 18 Q HA -0.001 4.338 4.340 -0.003 0.000 0.276 18 Q C 0.471 176.469 176.000 -0.002 0.000 1.022 18 Q CA 0.299 56.102 55.803 -0.000 0.000 0.898 18 Q CB 0.901 29.640 28.738 0.001 0.000 1.246 18 Q HN 0.699 nan 8.270 nan 0.000 0.410 19 Q N 2.697 122.496 119.800 -0.003 0.000 2.135 19 Q HA -0.216 4.123 4.340 -0.003 0.000 0.204 19 Q C 1.448 177.445 176.000 -0.004 0.000 0.981 19 Q CA 2.048 57.849 55.803 -0.004 0.000 0.856 19 Q CB 0.116 28.852 28.738 -0.003 0.000 0.902 19 Q HN 0.728 nan 8.270 nan 0.000 0.425 20 N N -0.495 118.204 118.700 -0.002 0.000 2.459 20 N HA -0.135 4.604 4.740 -0.003 0.000 0.181 20 N C 1.419 176.928 175.510 -0.002 0.000 1.046 20 N CA 0.765 53.814 53.050 -0.002 0.000 0.904 20 N CB -0.110 38.377 38.487 -0.000 0.000 0.964 20 N HN 0.295 nan 8.380 nan 0.000 0.444 21 L N 0.132 121.353 121.223 -0.003 0.000 2.127 21 L HA 0.076 4.414 4.340 -0.003 0.000 0.203 21 L C 2.333 179.199 176.870 -0.008 0.000 1.080 21 L CA 0.405 55.242 54.840 -0.004 0.000 0.768 21 L CB -0.505 41.553 42.059 -0.003 0.000 0.924 21 L HN 0.086 nan 8.230 nan 0.000 0.444 22 L N -0.428 120.789 121.223 -0.009 0.000 2.127 22 L HA -0.227 4.112 4.340 -0.003 0.000 0.211 22 L C 1.860 178.722 176.870 -0.013 0.000 1.089 22 L CA 1.791 56.623 54.840 -0.014 0.000 0.757 22 L CB -0.675 41.375 42.059 -0.014 0.000 0.899 22 L HN 0.252 nan 8.230 nan 0.000 0.434 23 D N -0.557 119.838 120.400 -0.008 0.000 2.144 23 D HA -0.146 4.493 4.640 -0.003 0.000 0.200 23 D C 2.089 178.386 176.300 -0.004 0.000 0.978 23 D CA 1.125 55.122 54.000 -0.005 0.000 0.833 23 D CB 0.033 40.831 40.800 -0.003 0.000 0.961 23 D HN 0.503 nan 8.370 nan 0.000 0.470 24 E N -0.038 120.159 120.200 -0.004 0.000 2.150 24 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 24 E C 2.051 178.647 176.600 -0.006 0.000 0.985 24 E CA 0.238 56.636 56.400 -0.003 0.000 0.814 24 E CB 0.002 29.701 29.700 -0.002 0.000 0.752 24 E HN 0.167 nan 8.360 nan 0.000 0.466 25 L N 1.717 122.932 121.223 -0.013 0.000 2.005 25 L HA -0.147 4.192 4.340 -0.003 0.000 0.207 25 L C 1.539 178.395 176.870 -0.023 0.000 1.072 25 L CA 1.876 56.702 54.840 -0.024 0.000 0.744 25 L CB -0.203 41.835 42.059 -0.034 0.000 0.895 25 L HN -0.106 nan 8.230 nan 0.000 0.433 26 D N -0.551 119.839 120.400 -0.018 0.000 2.218 26 D HA -0.184 4.454 4.640 -0.003 0.000 0.204 26 D C 1.943 178.243 176.300 0.001 0.000 0.976 26 D CA 0.625 54.617 54.000 -0.012 0.000 0.853 26 D CB -0.393 40.401 40.800 -0.011 0.000 0.939 26 D HN 0.372 nan 8.370 nan 0.000 0.481 27 N N 0.761 119.463 118.700 0.002 0.000 2.192 27 N HA -0.154 4.585 4.740 -0.003 0.000 0.188 27 N C 1.233 176.755 175.510 0.020 0.000 1.013 27 N CA 0.878 53.934 53.050 0.010 0.000 0.863 27 N CB 0.148 38.640 38.487 0.007 0.000 0.990 27 N HN 0.184 nan 8.380 nan 0.000 0.430 28 R N -0.638 119.874 120.500 0.019 0.000 2.334 28 R HA 0.297 4.636 4.340 -0.003 0.000 0.212 28 R C 2.044 178.392 176.300 0.079 0.000 0.897 28 R CA -0.188 55.936 56.100 0.041 0.000 1.056 28 R CB 0.296 30.613 30.300 0.029 0.000 1.046 28 R HN 0.213 nan 8.270 nan 0.000 0.513 29 I N 0.600 121.205 120.570 0.059 0.000 2.072 29 I HA -0.313 3.856 4.170 -0.003 0.000 0.235 29 I C 1.867 178.093 176.117 0.182 0.000 1.058 29 I CA 1.703 63.068 61.300 0.109 0.000 1.320 29 I CB -0.240 37.789 38.000 0.047 0.000 1.047 29 I HN 0.033 nan 8.210 nan 0.000 0.397 30 I N 0.939 121.568 120.570 0.099 0.000 2.226 30 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 30 I C 2.570 178.720 176.117 0.056 0.000 1.100 30 I CA 1.483 62.826 61.300 0.072 0.000 1.374 30 I CB -0.532 37.492 38.000 0.040 0.000 1.057 30 I HN 0.280 nan 8.210 nan 0.000 0.413 31 K N 0.590 121.024 120.400 0.056 0.000 2.209 31 K HA -0.128 4.191 4.320 -0.003 0.000 0.204 31 K C 1.269 177.891 176.600 0.037 0.000 1.048 31 K CA 1.564 57.874 56.287 0.038 0.000 0.940 31 K CB -0.302 32.219 32.500 0.035 0.000 0.729 31 K HN 0.322 nan 8.250 nan 0.000 0.451 32 N N 0.232 118.983 118.700 0.084 0.000 2.336 32 N HA 0.041 4.780 4.740 -0.003 0.000 0.189 32 N C 0.634 176.060 175.510 -0.140 0.000 1.113 32 N CA 0.946 54.032 53.050 0.060 0.000 0.858 32 N CB 1.242 39.870 38.487 0.236 0.000 0.970 32 N HN 0.596 nan 8.380 nan 0.000 0.471 33 G N 0.187 108.919 108.800 -0.113 0.000 2.184 33 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.206 33 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.206 33 G C -0.326 174.442 174.900 -0.220 0.000 0.995 33 G CA -0.482 44.496 45.100 -0.203 0.000 0.651 33 G HN 0.295 nan 8.290 nan 0.000 0.511 34 Y N 1.234 121.533 120.300 -0.002 0.000 2.336 34 Y HA 0.476 5.025 4.550 -0.002 0.000 0.331 34 Y C 1.829 177.726 175.900 -0.004 0.000 1.211 34 Y CA 0.666 58.764 58.100 -0.002 0.000 1.346 34 Y CB 1.513 39.972 38.460 -0.003 0.000 1.271 34 Y HN 0.038 nan 8.280 nan 0.000 0.538 35 S N 0.258 116.053 115.700 0.158 0.000 2.501 35 S HA 0.026 4.494 4.470 -0.003 0.000 0.220 35 S C 0.031 174.676 174.600 0.075 0.000 0.997 35 S CA 0.511 58.763 58.200 0.086 0.000 0.919 35 S CB -0.110 63.123 63.200 0.055 0.000 0.778 35 S HN 0.673 nan 8.310 nan 0.000 0.523 36 S N -0.381 115.375 115.700 0.094 0.000 2.588 36 S HA 0.497 4.966 4.470 -0.003 0.000 0.269 36 S C 0.108 174.700 174.600 -0.014 0.000 1.157 36 S CA -0.932 57.286 58.200 0.031 0.000 0.824 36 S CB 1.641 64.847 63.200 0.009 0.000 1.126 36 S HN 0.079 nan 8.310 nan 0.000 0.464 37 R N 0.746 121.217 120.500 -0.048 0.000 2.096 37 R HA -0.084 4.254 4.340 -0.003 0.000 0.235 37 R C 2.174 178.393 176.300 -0.136 0.000 1.127 37 R CA 1.961 58.004 56.100 -0.096 0.000 0.968 37 R CB -0.732 29.523 30.300 -0.075 0.000 0.861 37 R HN 0.728 nan 8.270 nan 0.000 0.440 38 S N 0.572 116.208 115.700 -0.106 0.000 2.359 38 S HA -0.185 4.284 4.470 -0.003 0.000 0.224 38 S C 1.535 176.068 174.600 -0.111 0.000 1.035 38 S CA 1.769 59.900 58.200 -0.116 0.000 1.018 38 S CB -0.117 63.026 63.200 -0.095 0.000 0.876 38 S HN 0.497 nan 8.310 nan 0.000 0.448 39 E N 0.302 120.454 120.200 -0.080 0.000 2.110 39 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 39 E C 2.075 178.495 176.600 -0.301 0.000 0.988 39 E CA 1.314 57.692 56.400 -0.037 0.000 0.804 39 E CB -0.276 29.551 29.700 0.212 0.000 0.745 39 E HN 0.487 nan 8.360 nan 0.000 0.458 40 L N 0.509 121.336 121.223 -0.659 0.000 2.072 40 L HA -0.083 4.255 4.340 -0.003 0.000 0.205 40 L C 2.148 178.791 176.870 -0.378 0.000 1.079 40 L CA 1.224 55.488 54.840 -0.959 0.000 0.752 40 L CB -0.230 41.285 42.059 -0.907 0.000 0.906 40 L HN -0.091 nan 8.230 nan 0.000 0.436 41 V N 0.554 120.326 119.914 -0.237 0.000 2.343 41 V HA -0.279 3.839 4.120 -0.003 0.000 0.247 41 V C 2.833 178.890 176.094 -0.062 0.000 1.051 41 V CA 2.088 64.315 62.300 -0.121 0.000 1.036 41 V CB -0.891 30.870 31.823 -0.103 0.000 0.654 41 V HN 0.569 nan 8.190 nan 0.000 0.451 42 R N 0.138 120.605 120.500 -0.056 0.000 2.119 42 R HA -0.242 4.097 4.340 -0.003 0.000 0.246 42 R C 1.953 178.275 176.300 0.037 0.000 1.146 42 R CA 2.377 58.486 56.100 0.014 0.000 0.962 42 R CB -0.369 29.947 30.300 0.026 0.000 0.863 42 R HN 0.521 nan 8.270 nan 0.000 0.442 43 D N -0.048 120.359 120.400 0.013 0.000 2.149 43 D HA -0.104 4.535 4.640 -0.003 0.000 0.201 43 D C 1.975 178.299 176.300 0.039 0.000 0.972 43 D CA 1.208 55.241 54.000 0.055 0.000 0.835 43 D CB -0.143 40.723 40.800 0.110 0.000 0.966 43 D HN 0.305 nan 8.370 nan 0.000 0.476 44 M N 0.047 119.647 119.600 0.000 0.000 2.117 44 M HA -0.100 4.378 4.480 -0.003 0.000 0.262 44 M C 2.189 178.510 176.300 0.034 0.000 1.065 44 M CA 1.129 56.435 55.300 0.010 0.000 1.114 44 M CB -0.138 32.455 32.600 -0.012 0.000 1.361 44 M HN -0.017 nan 8.290 nan 0.000 0.408 45 I N -0.537 120.060 120.570 0.045 0.000 2.179 45 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 45 I C 2.711 178.886 176.117 0.096 0.000 1.088 45 I CA 1.287 62.627 61.300 0.067 0.000 1.357 45 I CB -0.534 37.518 38.000 0.086 0.000 1.051 45 I HN 0.321 nan 8.210 nan 0.000 0.409 46 R N 1.261 121.832 120.500 0.118 0.000 2.096 46 R HA -0.270 4.068 4.340 -0.003 0.000 0.240 46 R C 2.252 178.643 176.300 0.152 0.000 1.139 46 R CA 2.242 58.446 56.100 0.172 0.000 0.952 46 R CB -0.345 30.038 30.300 0.138 0.000 0.854 46 R HN 0.393 nan 8.270 nan 0.000 0.436 47 E N 0.177 120.430 120.200 0.088 0.000 2.058 47 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 47 E C 1.874 178.508 176.600 0.056 0.000 0.997 47 E CA 1.619 58.050 56.400 0.051 0.000 0.801 47 E CB 0.012 29.729 29.700 0.029 0.000 0.746 47 E HN 0.071 nan 8.360 nan 0.000 0.450 48 K N 0.670 121.105 120.400 0.060 0.000 2.057 48 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 48 K C 2.135 178.782 176.600 0.078 0.000 1.050 48 K CA 1.024 57.342 56.287 0.053 0.000 0.935 48 K CB -0.392 32.130 32.500 0.037 0.000 0.715 48 K HN 0.186 nan 8.250 nan 0.000 0.439 49 L N -0.209 121.075 121.223 0.101 0.000 2.083 49 L HA -0.182 4.157 4.340 -0.003 0.000 0.209 49 L C 2.205 179.238 176.870 0.271 0.000 1.083 49 L CA 0.939 55.840 54.840 0.100 0.000 0.752 49 L CB -0.533 41.522 42.059 -0.008 0.000 0.899 49 L HN -0.032 nan 8.230 nan 0.000 0.433 50 V N -0.043 120.091 119.914 0.366 0.000 2.295 50 V HA -0.279 3.840 4.120 -0.003 0.000 0.246 50 V C 2.380 178.616 176.094 0.236 0.000 1.049 50 V CA 1.896 64.404 62.300 0.347 0.000 1.024 50 V CB -0.522 31.384 31.823 0.138 0.000 0.648 50 V HN 0.457 nan 8.190 nan 0.000 0.447 51 E N 0.095 120.352 120.200 0.096 0.000 2.070 51 E HA -0.267 4.081 4.350 -0.003 0.000 0.197 51 E C 1.973 178.668 176.600 0.159 0.000 1.004 51 E CA 1.661 58.105 56.400 0.074 0.000 0.805 51 E CB -0.263 29.452 29.700 0.025 0.000 0.744 51 E HN 0.618 nan 8.360 nan 0.000 0.451 52 D N 0.204 120.688 120.400 0.140 0.000 2.144 52 D HA -0.167 4.472 4.640 -0.003 0.000 0.199 52 D C 1.658 178.060 176.300 0.170 0.000 0.984 52 D CA 0.667 54.742 54.000 0.125 0.000 0.834 52 D CB -0.473 40.368 40.800 0.069 0.000 0.955 52 D HN 0.189 nan 8.370 nan 0.000 0.465 53 N N -0.211 118.631 118.700 0.238 0.000 2.120 53 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 53 N C 1.692 177.346 175.510 0.241 0.000 1.024 53 N CA 0.879 54.079 53.050 0.250 0.000 0.852 53 N CB -0.150 38.566 38.487 0.381 0.000 1.003 53 N HN 0.169 nan 8.380 nan 0.000 0.424 54 W N 1.372 122.711 121.300 0.065 0.000 2.402 54 W HA 0.142 4.800 4.660 -0.002 0.000 0.286 54 W C 2.685 179.227 176.519 0.038 0.000 1.221 54 W CA 1.260 58.614 57.345 0.015 0.000 1.257 54 W CB -0.648 28.779 29.460 -0.055 0.000 1.120 54 W HN 0.161 nan 8.180 nan 0.000 0.551 55 A N 0.633 123.618 122.820 0.274 0.000 1.969 55 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 55 A C 1.747 179.507 177.584 0.294 0.000 1.169 55 A CA 1.744 53.960 52.037 0.299 0.000 0.635 55 A CB -0.722 18.407 19.000 0.215 0.000 0.810 55 A HN 0.520 nan 8.150 nan 0.000 0.445 56 E N -0.228 120.086 120.200 0.190 0.000 2.474 56 E HA 0.226 4.574 4.350 -0.003 0.000 0.195 56 E C 0.378 177.038 176.600 0.100 0.000 1.039 56 E CA 0.316 56.791 56.400 0.126 0.000 0.881 56 E CB -0.892 28.853 29.700 0.075 0.000 0.970 56 E HN 0.518 nan 8.360 nan 0.000 0.486 57 D N 2.775 123.246 120.400 0.120 0.000 2.819 57 D HA -0.113 4.525 4.640 -0.003 0.000 0.236 57 D C 0.101 176.434 176.300 0.054 0.000 1.181 57 D CA 0.226 54.259 54.000 0.056 0.000 0.855 57 D CB -0.321 nan 40.800 nan 0.000 1.146 57 D HN 0.155 nan 8.370 nan 0.000 0.540 58 N N 2.345 121.049 118.700 0.007 0.000 2.138 58 N HA -0.058 4.681 4.740 -0.003 0.000 0.271 58 N C -1.465 174.042 175.510 -0.004 0.000 1.272 58 N CA -0.790 52.255 53.050 -0.008 0.000 0.819 58 N CB 1.319 39.797 38.487 -0.015 0.000 1.052 58 N HN 0.295 nan 8.380 nan 0.000 0.479 59 P HA 0.015 nan 4.420 nan 0.000 0.237 59 P C 0.441 177.737 177.300 -0.008 0.000 1.178 59 P CA 0.825 63.918 63.100 -0.013 0.000 0.766 59 P CB 0.293 31.967 31.700 -0.043 0.000 0.876 60 N N -0.564 118.129 118.700 -0.011 0.000 2.415 60 N HA -0.045 4.694 4.740 -0.003 0.000 0.176 60 N C 0.503 176.009 175.510 -0.006 0.000 1.042 60 N CA 0.370 53.416 53.050 -0.007 0.000 0.902 60 N CB -0.158 38.324 38.487 -0.008 0.000 0.986 60 N HN 0.159 nan 8.380 nan 0.000 0.447 61 D N 1.726 122.117 120.400 -0.015 0.000 2.425 61 D HA -0.017 4.621 4.640 -0.003 0.000 0.247 61 D C 0.227 176.512 176.300 -0.025 0.000 1.147 61 D CA 0.674 54.658 54.000 -0.026 0.000 0.879 61 D CB 0.732 41.500 40.800 -0.053 0.000 1.179 61 D HN 0.022 nan 8.370 nan 0.000 0.456 62 E N 1.325 121.519 120.200 -0.010 0.000 2.846 62 E HA 0.023 4.371 4.350 -0.003 0.000 0.211 62 E C 0.447 177.060 176.600 0.021 0.000 0.975 62 E CA 0.088 56.496 56.400 0.012 0.000 1.211 62 E CB 0.306 30.037 29.700 0.052 0.000 1.052 62 E HN 0.429 nan 8.360 nan 0.000 0.487 63 S N -0.475 115.221 115.700 -0.008 0.000 2.539 63 S HA 0.212 4.681 4.470 -0.003 0.000 0.221 63 S C 0.851 175.456 174.600 0.010 0.000 0.987 63 S CA -0.433 57.776 58.200 0.015 0.000 0.929 63 S CB 0.483 63.697 63.200 0.024 0.000 0.832 63 S HN -0.112 nan 8.310 nan 0.000 0.492 64 K N 1.932 122.287 120.400 -0.075 0.000 2.414 64 K HA 0.254 4.572 4.320 -0.003 0.000 0.272 64 K C -0.162 176.480 176.600 0.071 0.000 0.993 64 K CA 0.056 56.281 56.287 -0.104 0.000 0.964 64 K CB 0.396 32.568 32.500 -0.548 0.000 0.925 64 K HN 0.284 nan 8.250 nan 0.000 0.487 65 I N 0.964 121.661 120.570 0.212 0.000 2.603 65 I HA 0.524 4.693 4.170 -0.003 0.000 0.300 65 I C 0.010 176.327 176.117 0.333 0.000 1.017 65 I CA -0.741 60.685 61.300 0.209 0.000 1.098 65 I CB 1.570 39.632 38.000 0.103 0.000 1.279 65 I HN 0.649 nan 8.210 nan 0.000 0.437 66 A N 4.850 127.808 122.820 0.230 0.000 2.610 66 A HA 0.784 5.102 4.320 -0.003 0.000 0.291 66 A C -1.701 175.927 177.584 0.073 0.000 1.086 66 A CA -0.501 51.631 52.037 0.159 0.000 0.677 66 A CB 1.782 20.907 19.000 0.207 0.000 1.278 66 A HN 0.315 nan 8.150 nan 0.000 0.414 67 V N 1.141 121.068 119.914 0.021 0.000 2.487 67 V HA 0.518 4.637 4.120 -0.003 0.000 0.298 67 V C -0.799 175.297 176.094 0.004 0.000 1.028 67 V CA -0.438 61.871 62.300 0.014 0.000 0.860 67 V CB 1.339 33.165 31.823 0.004 0.000 0.991 67 V HN 0.832 nan 8.190 nan 0.000 0.427 68 L N 6.773 128.004 121.223 0.014 0.000 2.264 68 L HA 0.626 4.965 4.340 -0.003 0.000 0.289 68 L C -0.374 176.517 176.870 0.035 0.000 1.044 68 L CA 0.257 55.103 54.840 0.009 0.000 0.807 68 L CB 1.494 43.559 42.059 0.008 0.000 1.192 68 L HN 0.453 nan 8.230 nan 0.000 0.425 69 V N 6.112 126.066 119.914 0.067 0.000 2.394 69 V HA 0.562 4.680 4.120 -0.003 0.000 0.282 69 V C -0.357 175.869 176.094 0.221 0.000 1.031 69 V CA -0.560 61.826 62.300 0.144 0.000 0.881 69 V CB 1.601 33.558 31.823 0.225 0.000 0.982 69 V HN 0.550 nan 8.190 nan 0.000 0.451 70 V N 6.358 126.406 119.914 0.223 0.000 2.638 70 V HA 0.545 4.664 4.120 -0.003 0.000 0.306 70 V C -0.405 175.882 176.094 0.322 0.000 1.052 70 V CA -0.475 61.997 62.300 0.287 0.000 0.885 70 V CB 2.066 34.033 31.823 0.239 0.000 0.999 70 V HN 0.683 nan 8.190 nan 0.000 0.424 71 I N 5.950 126.737 120.570 0.362 0.000 2.378 71 I HA 0.663 4.832 4.170 -0.003 0.000 0.291 71 I C -0.771 175.521 176.117 0.292 0.000 0.992 71 I CA -0.566 60.861 61.300 0.212 0.000 1.154 71 I CB 1.470 39.533 38.000 0.105 0.000 1.315 71 I HN 0.824 nan 8.210 nan 0.000 0.448 72 Y N 2.903 123.292 120.300 0.148 0.000 2.670 72 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 72 Y C -1.149 174.852 175.900 0.169 0.000 1.185 72 Y CA -1.588 56.596 58.100 0.140 0.000 1.053 72 Y CB 0.755 39.290 38.460 0.125 0.000 1.298 72 Y HN 0.369 nan 8.280 nan 0.000 0.459 73 D N 1.272 121.859 120.400 0.311 0.000 2.374 73 D HA 0.086 4.725 4.640 -0.003 0.000 0.240 73 D C 0.692 177.142 176.300 0.250 0.000 1.229 73 D CA 0.124 54.249 54.000 0.209 0.000 0.895 73 D CB 0.131 41.050 40.800 0.199 0.000 1.046 73 D HN 0.846 nan 8.370 nan 0.000 0.498 74 H N 1.279 120.379 119.070 0.050 0.000 2.546 74 H HA 0.022 4.575 4.556 -0.004 0.000 0.277 74 H C 0.759 176.055 175.328 -0.053 0.000 1.004 74 H CA 0.996 57.060 56.048 0.027 0.000 1.231 74 H CB -0.151 29.472 29.762 -0.231 0.000 1.382 74 H HN 0.439 nan 8.280 nan 0.000 0.580 75 H N -0.106 118.774 119.070 -0.317 0.000 2.539 75 H HA 0.108 4.662 4.556 -0.003 0.000 0.269 75 H C 0.435 175.755 175.328 -0.014 0.000 0.980 75 H CA 0.018 55.955 56.048 -0.184 0.000 1.152 75 H CB 0.407 29.991 29.762 -0.297 0.000 1.407 75 H HN 0.443 nan 8.280 nan 0.000 0.564 76 Q N 1.842 121.719 119.800 0.129 0.000 2.389 76 Q HA 0.067 4.406 4.340 -0.003 0.000 0.244 76 Q C -0.133 175.911 176.000 0.073 0.000 1.056 76 Q CA -0.630 55.239 55.803 0.109 0.000 0.908 76 Q CB 0.358 29.166 28.738 0.117 0.000 1.273 76 Q HN 0.300 nan 8.270 nan 0.000 0.471 77 R N 2.713 123.244 120.500 0.053 0.000 2.583 77 R HA -0.182 4.157 4.340 -0.003 0.000 0.274 77 R C 0.313 176.626 176.300 0.022 0.000 0.998 77 R CA 1.164 57.283 56.100 0.031 0.000 1.081 77 R CB 0.333 30.648 30.300 0.025 0.000 0.940 77 R HN 0.955 nan 8.270 nan 0.000 0.413 78 E N 2.000 122.206 120.200 0.011 0.000 4.174 78 E HA -0.270 4.078 4.350 -0.003 0.000 0.374 78 E C 0.572 177.163 176.600 -0.015 0.000 0.582 78 E CA 1.370 57.769 56.400 -0.002 0.000 1.359 78 E CB -1.354 28.346 29.700 0.000 0.000 1.820 78 E HN 0.582 nan 8.360 nan 0.000 0.388 79 L N 1.873 123.092 121.223 -0.008 0.000 2.043 79 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 79 L C 2.027 178.833 176.870 -0.107 0.000 1.075 79 L CA 2.918 57.730 54.840 -0.047 0.000 0.752 79 L CB -0.974 41.076 42.059 -0.015 0.000 0.891 79 L HN 0.502 nan 8.230 nan 0.000 0.432 80 N N -0.820 117.838 118.700 -0.071 0.000 2.043 80 N HA -0.299 4.439 4.740 -0.003 0.000 0.193 80 N C 1.953 177.416 175.510 -0.078 0.000 1.037 80 N CA 1.873 54.877 53.050 -0.077 0.000 0.851 80 N CB -0.080 38.403 38.487 -0.006 0.000 1.027 80 N HN 0.475 nan 8.380 nan 0.000 0.422 81 Q N 1.351 121.118 119.800 -0.056 0.000 2.084 81 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 81 Q C 2.209 178.161 176.000 -0.080 0.000 0.978 81 Q CA 1.442 57.208 55.803 -0.062 0.000 0.844 81 Q CB -0.319 28.397 28.738 -0.037 0.000 0.898 81 Q HN 0.318 nan 8.270 nan 0.000 0.426 82 R N -0.867 119.591 120.500 -0.070 0.000 2.083 82 R HA -0.127 4.212 4.340 -0.003 0.000 0.237 82 R C 2.254 178.500 176.300 -0.090 0.000 1.137 82 R CA 1.914 57.974 56.100 -0.067 0.000 0.951 82 R CB -0.179 30.088 30.300 -0.054 0.000 0.851 82 R HN 0.360 nan 8.270 nan 0.000 0.434 83 M N -0.101 119.429 119.600 -0.116 0.000 2.080 83 M HA -0.218 4.261 4.480 -0.003 0.000 0.260 83 M C 2.251 178.470 176.300 -0.136 0.000 1.068 83 M CA 1.760 56.983 55.300 -0.127 0.000 1.109 83 M CB -0.390 32.104 32.600 -0.176 0.000 1.342 83 M HN 0.181 nan 8.290 nan 0.000 0.405 84 I N 0.352 120.821 120.570 -0.168 0.000 2.163 84 I HA -0.323 3.846 4.170 -0.003 0.000 0.243 84 I C 1.940 177.812 176.117 -0.407 0.000 1.085 84 I CA 1.296 62.412 61.300 -0.306 0.000 1.347 84 I CB -0.604 37.217 38.000 -0.298 0.000 1.044 84 I HN 0.267 nan 8.210 nan 0.000 0.408 85 D N 0.830 121.093 120.400 -0.229 0.000 2.117 85 D HA -0.133 4.506 4.640 -0.003 0.000 0.197 85 D C 2.255 178.513 176.300 -0.070 0.000 0.987 85 D CA 1.337 55.259 54.000 -0.130 0.000 0.829 85 D CB -0.220 40.546 40.800 -0.056 0.000 0.961 85 D HN 0.340 nan 8.370 nan 0.000 0.460 86 I N 0.712 121.239 120.570 -0.070 0.000 2.179 86 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 86 I C 2.577 178.683 176.117 -0.019 0.000 1.088 86 I CA 0.956 62.236 61.300 -0.034 0.000 1.357 86 I CB -0.191 37.787 38.000 -0.037 0.000 1.051 86 I HN -0.016 nan 8.210 nan 0.000 0.409 87 Q N 0.883 120.656 119.800 -0.045 0.000 2.050 87 Q HA -0.251 4.088 4.340 -0.003 0.000 0.202 87 Q C 2.111 178.165 176.000 0.090 0.000 0.980 87 Q CA 1.987 57.792 55.803 0.003 0.000 0.840 87 Q CB -0.400 28.333 28.738 -0.009 0.000 0.898 87 Q HN 0.633 nan 8.270 nan 0.000 0.424 88 H N -0.861 118.205 119.070 -0.006 0.000 2.422 88 H HA -0.090 4.465 4.556 -0.002 0.000 0.298 88 H C 1.647 176.965 175.328 -0.017 0.000 1.098 88 H CA 0.719 56.762 56.048 -0.008 0.000 1.315 88 H CB 0.192 29.955 29.762 0.001 0.000 1.382 88 H HN 0.386 nan 8.280 nan 0.000 0.523 89 A N 0.695 123.577 122.820 0.103 0.000 2.208 89 A HA -0.057 4.261 4.320 -0.003 0.000 0.209 89 A C 2.320 179.919 177.584 0.024 0.000 1.161 89 A CA 0.702 52.768 52.037 0.049 0.000 0.782 89 A CB -0.220 18.801 19.000 0.035 0.000 0.816 89 A HN 0.468 nan 8.150 nan 0.000 0.477 90 S N -1.589 114.123 115.700 0.021 0.000 2.428 90 S HA 0.256 4.724 4.470 -0.003 0.000 0.230 90 S C 1.717 176.309 174.600 -0.013 0.000 1.014 90 S CA 1.288 59.493 58.200 0.009 0.000 0.957 90 S CB -0.443 62.764 63.200 0.012 0.000 0.784 90 S HN 1.763 nan 8.310 nan 0.000 0.499 91 G N 1.140 109.912 108.800 -0.047 0.000 2.225 91 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.254 91 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.254 91 G C 0.376 175.155 174.900 -0.202 0.000 0.988 91 G CA 0.544 45.581 45.100 -0.104 0.000 0.625 91 G HN 1.218 nan 8.290 nan 0.000 0.527 92 T N -1.133 113.339 114.554 -0.137 0.000 2.788 92 T HA 0.558 4.907 4.350 -0.003 0.000 0.287 92 T C -0.093 174.453 174.700 -0.257 0.000 1.007 92 T CA -0.192 61.826 62.100 -0.137 0.000 1.005 92 T CB 1.335 70.195 68.868 -0.015 0.000 1.012 92 T HN 0.306 nan 8.240 nan 0.000 0.530 93 H N 0.270 119.366 119.070 0.042 0.000 2.551 93 H HA 0.416 4.971 4.556 -0.003 0.000 0.321 93 H C -0.581 174.773 175.328 0.044 0.000 1.028 93 H CA -0.593 55.478 56.048 0.038 0.000 1.215 93 H CB 1.398 31.174 29.762 0.024 0.000 1.414 93 H HN 0.419 nan 8.280 nan 0.000 0.480 94 V N 5.889 125.901 119.914 0.163 0.000 2.470 94 V HA -0.016 4.103 4.120 -0.003 0.000 0.276 94 V C 1.607 177.760 176.094 0.098 0.000 1.040 94 V CA 0.138 62.507 62.300 0.114 0.000 1.008 94 V CB 0.575 32.461 31.823 0.105 0.000 0.990 94 V HN 0.699 nan 8.190 nan 0.000 0.477 95 L N 3.768 125.034 121.223 0.072 0.000 2.298 95 L HA 0.244 4.583 4.340 -0.003 0.000 0.209 95 L C 0.810 177.701 176.870 0.036 0.000 1.084 95 L CA 0.774 55.642 54.840 0.046 0.000 0.816 95 L CB 0.378 42.455 42.059 0.031 0.000 0.967 95 L HN 0.718 nan 8.230 nan 0.000 0.460 96 C N -0.191 119.132 119.300 0.038 0.000 3.247 96 C HA 0.505 4.964 4.460 -0.003 0.000 0.375 96 C C -0.410 174.600 174.990 0.033 0.000 1.102 96 C CA -0.536 58.501 59.018 0.033 0.000 1.227 96 C CB 1.126 28.877 27.740 0.018 0.000 1.586 96 C HN 0.396 nan 8.230 nan 0.000 0.544 97 T N 2.028 116.607 114.554 0.041 0.000 2.900 97 T HA 0.838 5.186 4.350 -0.003 0.000 0.295 97 T C -0.673 174.045 174.700 0.031 0.000 1.044 97 T CA -0.319 61.795 62.100 0.024 0.000 0.995 97 T CB 1.821 70.716 68.868 0.045 0.000 1.072 97 T HN 0.797 nan 8.240 nan 0.000 0.473 98 T N 2.601 117.137 114.554 -0.031 0.000 2.861 98 T HA 0.508 4.856 4.350 -0.003 0.000 0.287 98 T C -1.102 173.543 174.700 -0.093 0.000 1.003 98 T CA -0.698 61.398 62.100 -0.007 0.000 0.977 98 T CB 0.976 69.834 68.868 -0.017 0.000 0.996 98 T HN 0.701 nan 8.240 nan 0.000 0.448 99 H N 2.175 121.241 119.070 -0.008 0.000 2.538 99 H HA 0.615 5.169 4.556 -0.003 0.000 0.353 99 H C -0.442 174.828 175.328 -0.097 0.000 1.109 99 H CA -0.618 55.420 56.048 -0.017 0.000 1.192 99 H CB 2.003 31.768 29.762 0.006 0.000 1.555 99 H HN 0.584 nan 8.280 nan 0.000 0.518 100 I N -1.091 119.482 120.570 0.004 0.000 2.689 100 I HA 0.371 4.540 4.170 -0.003 0.000 0.299 100 I C -0.599 175.493 176.117 -0.040 0.000 1.059 100 I CA -0.869 60.379 61.300 -0.087 0.000 1.055 100 I CB 2.258 40.216 38.000 -0.071 0.000 1.243 100 I HN 0.490 nan 8.210 nan 0.000 0.425 101 H N 4.884 123.855 119.070 -0.165 0.000 2.652 101 H HA 0.379 4.933 4.556 -0.004 0.000 0.298 101 H C 0.274 175.529 175.328 -0.121 0.000 1.076 101 H CA -0.679 55.216 56.048 -0.255 0.000 1.360 101 H CB 1.639 31.214 29.762 -0.312 0.000 1.421 101 H HN 0.676 nan 8.280 nan 0.000 0.464 102 M N 1.816 121.434 119.600 0.030 0.000 2.156 102 M HA -0.047 4.432 4.480 -0.003 0.000 0.264 102 M C 0.086 176.418 176.300 0.054 0.000 1.067 102 M CA 1.449 56.764 55.300 0.025 0.000 1.131 102 M CB 0.089 32.691 32.600 0.002 0.000 1.368 102 M HN 0.701 nan 8.290 nan 0.000 0.416 103 D N -2.450 118.010 120.400 0.100 0.000 3.103 103 D HA 0.140 4.779 4.640 -0.003 0.000 0.337 103 D C -0.056 176.353 176.300 0.182 0.000 1.356 103 D CA -0.637 53.425 54.000 0.102 0.000 0.951 103 D CB 0.249 41.089 40.800 0.065 0.000 1.438 103 D HN -0.142 nan 8.370 nan 0.000 0.562 104 E N -1.304 118.925 120.200 0.048 0.000 2.268 104 E HA -0.041 4.308 4.350 -0.003 0.000 0.195 104 E C 0.940 177.262 176.600 -0.463 0.000 0.995 104 E CA 1.145 57.468 56.400 -0.130 0.000 0.836 104 E CB -0.171 29.326 29.700 -0.338 0.000 0.763 104 E HN 0.383 nan 8.360 nan 0.000 0.491 105 H N -0.792 118.258 119.070 -0.032 0.000 2.827 105 H HA 0.298 4.852 4.556 -0.003 0.000 0.269 105 H C -0.200 175.129 175.328 0.001 0.000 1.031 105 H CA 0.013 56.004 56.048 -0.096 0.000 1.202 105 H CB 0.616 30.328 29.762 -0.082 0.000 1.511 105 H HN 0.019 nan 8.280 nan 0.000 0.517 106 N N 0.609 119.428 118.700 0.198 0.000 2.296 106 N HA 0.160 4.899 4.740 -0.003 0.000 0.294 106 N C -1.047 174.540 175.510 0.127 0.000 1.033 106 N CA -0.146 52.987 53.050 0.138 0.000 0.839 106 N CB 2.901 41.427 38.487 0.065 0.000 1.395 106 N HN 0.049 nan 8.380 nan 0.000 0.479 107 C N 3.100 122.367 119.300 -0.055 0.000 2.456 107 C HA 0.649 5.108 4.460 -0.003 0.000 0.325 107 C C -0.277 174.577 174.990 -0.227 0.000 1.217 107 C CA -0.722 58.152 59.018 -0.240 0.000 1.687 107 C CB 0.139 27.562 27.740 -0.528 0.000 2.270 107 C HN 0.742 nan 8.230 nan 0.000 0.499 108 L N 4.872 126.033 121.223 -0.102 0.000 2.307 108 L HA 0.633 4.972 4.340 -0.003 0.000 0.284 108 L C -0.254 176.587 176.870 -0.049 0.000 1.023 108 L CA 0.094 54.901 54.840 -0.054 0.000 0.810 108 L CB 1.069 43.098 42.059 -0.051 0.000 1.231 108 L HN 0.865 nan 8.230 nan 0.000 0.423 109 E N 2.747 122.936 120.200 -0.019 0.000 2.222 109 E HA 0.463 4.811 4.350 -0.003 0.000 0.267 109 E C -1.329 175.231 176.600 -0.067 0.000 0.884 109 E CA -0.696 55.611 56.400 -0.155 0.000 0.764 109 E CB 1.681 31.268 29.700 -0.187 0.000 1.169 109 E HN 0.646 nan 8.360 nan 0.000 0.413 110 T N 1.880 116.380 114.554 -0.091 0.000 2.797 110 T HA 0.602 4.951 4.350 -0.003 0.000 0.279 110 T C -0.050 174.627 174.700 -0.039 0.000 0.991 110 T CA -0.738 61.341 62.100 -0.034 0.000 0.979 110 T CB 0.502 69.358 68.868 -0.020 0.000 0.943 110 T HN 0.349 nan 8.240 nan 0.000 0.444 111 I N 3.540 124.104 120.570 -0.010 0.000 2.418 111 I HA 0.411 4.580 4.170 -0.003 0.000 0.287 111 I C -0.306 175.823 176.117 0.020 0.000 1.008 111 I CA -1.071 60.231 61.300 0.004 0.000 1.104 111 I CB 1.678 39.685 38.000 0.012 0.000 1.264 111 I HN 0.567 nan 8.210 nan 0.000 0.438 112 I N 7.236 127.821 120.570 0.024 0.000 2.315 112 I HA 0.383 4.552 4.170 -0.003 0.000 0.291 112 I C -0.469 175.679 176.117 0.051 0.000 1.006 112 I CA -0.298 61.021 61.300 0.031 0.000 1.265 112 I CB 0.829 38.840 38.000 0.017 0.000 1.387 112 I HN 0.351 nan 8.210 nan 0.000 0.475 113 L N 6.458 127.722 121.223 0.068 0.000 2.354 113 L HA 0.559 4.898 4.340 -0.003 0.000 0.269 113 L C -0.482 176.450 176.870 0.104 0.000 1.005 113 L CA -0.504 54.389 54.840 0.089 0.000 0.819 113 L CB 2.106 44.223 42.059 0.096 0.000 1.311 113 L HN 0.553 nan 8.230 nan 0.000 0.423 114 Q N 0.903 120.771 119.800 0.113 0.000 2.347 114 Q HA 0.767 5.106 4.340 -0.003 0.000 0.271 114 Q C -0.736 175.328 176.000 0.107 0.000 1.064 114 Q CA -0.382 55.487 55.803 0.111 0.000 0.800 114 Q CB 2.670 31.473 28.738 0.108 0.000 1.304 114 Q HN 0.823 nan 8.270 nan 0.000 0.438 115 G N 2.013 110.849 108.800 0.060 0.000 2.336 115 G HA2 0.106 4.065 3.960 -0.003 0.000 0.286 115 G HA3 0.106 4.065 3.960 -0.003 0.000 0.286 115 G C -1.722 173.154 174.900 -0.040 0.000 1.269 115 G CA -0.624 44.491 45.100 0.025 0.000 0.873 115 G HN 0.777 nan 8.290 nan 0.000 0.494 116 N N -0.841 117.836 118.700 -0.038 0.000 2.493 116 N HA 0.432 5.171 4.740 -0.003 0.000 0.275 116 N C 1.449 176.897 175.510 -0.103 0.000 1.186 116 N CA 0.454 53.458 53.050 -0.077 0.000 0.978 116 N CB 1.745 40.225 38.487 -0.012 0.000 1.184 116 N HN 0.803 nan 8.380 nan 0.000 0.487 117 S N -0.223 115.349 115.700 -0.213 0.000 2.399 117 S HA -0.134 4.334 4.470 -0.003 0.000 0.231 117 S C 1.146 175.702 174.600 -0.074 0.000 1.022 117 S CA 0.733 58.750 58.200 -0.306 0.000 0.983 117 S CB -0.770 62.166 63.200 -0.440 0.000 0.803 117 S HN 0.530 nan 8.310 nan 0.000 0.480 118 F N 1.842 121.806 119.950 0.023 0.000 2.569 118 F HA 0.328 4.853 4.527 -0.002 0.000 0.295 118 F C 2.446 178.273 175.800 0.045 0.000 1.115 118 F CA 0.178 58.211 58.000 0.056 0.000 1.450 118 F CB -0.249 38.772 39.000 0.034 0.000 1.107 118 F HN 0.205 nan 8.300 nan 0.000 0.563 119 E N 0.660 120.953 120.200 0.155 0.000 2.047 119 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 119 E C 2.253 178.899 176.600 0.077 0.000 0.987 119 E CA 1.299 57.752 56.400 0.088 0.000 0.799 119 E CB -0.185 29.541 29.700 0.044 0.000 0.752 119 E HN 0.373 nan 8.360 nan 0.000 0.449 120 I N 0.917 121.543 120.570 0.094 0.000 2.179 120 I HA -0.291 3.877 4.170 -0.003 0.000 0.242 120 I C 2.659 178.840 176.117 0.106 0.000 1.088 120 I CA 1.123 62.501 61.300 0.130 0.000 1.357 120 I CB -0.169 37.984 38.000 0.256 0.000 1.051 120 I HN 0.103 nan 8.210 nan 0.000 0.409 121 Q N 1.222 121.079 119.800 0.094 0.000 2.124 121 Q HA -0.219 4.120 4.340 -0.003 0.000 0.202 121 Q C 2.239 178.253 176.000 0.024 0.000 0.977 121 Q CA 1.573 57.388 55.803 0.020 0.000 0.850 121 Q CB -0.226 28.464 28.738 -0.080 0.000 0.901 121 Q HN 0.291 nan 8.270 nan 0.000 0.429 122 R N -0.538 119.996 120.500 0.056 0.000 2.073 122 R HA -0.151 4.188 4.340 -0.003 0.000 0.234 122 R C 2.125 178.443 176.300 0.031 0.000 1.134 122 R CA 1.405 57.538 56.100 0.056 0.000 0.952 122 R CB -0.494 29.852 30.300 0.075 0.000 0.850 122 R HN 0.403 nan 8.270 nan 0.000 0.433 123 L N 1.650 122.891 121.223 0.031 0.000 2.013 123 L HA -0.270 4.069 4.340 -0.003 0.000 0.212 123 L C 2.585 179.456 176.870 0.001 0.000 1.073 123 L CA 2.042 56.892 54.840 0.016 0.000 0.753 123 L CB -0.773 41.300 42.059 0.023 0.000 0.890 123 L HN 0.342 nan 8.230 nan 0.000 0.432 124 Q N -0.320 119.478 119.800 -0.004 0.000 2.096 124 Q HA -0.218 4.120 4.340 -0.003 0.000 0.204 124 Q C 2.261 178.241 176.000 -0.034 0.000 0.982 124 Q CA 2.386 58.171 55.803 -0.029 0.000 0.850 124 Q CB -0.356 28.351 28.738 -0.050 0.000 0.901 124 Q HN 0.676 nan 8.270 nan 0.000 0.422 125 L N 0.401 121.612 121.223 -0.020 0.000 2.056 125 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 125 L C 2.529 179.392 176.870 -0.012 0.000 1.078 125 L CA 1.407 56.237 54.840 -0.017 0.000 0.749 125 L CB -0.367 41.693 42.059 0.001 0.000 0.901 125 L HN 0.235 nan 8.230 nan 0.000 0.433 126 E N 0.102 120.298 120.200 -0.006 0.000 2.028 126 E HA -0.195 4.154 4.350 -0.003 0.000 0.191 126 E C 2.304 178.894 176.600 -0.017 0.000 0.988 126 E CA 1.013 57.409 56.400 -0.007 0.000 0.799 126 E CB 0.013 29.711 29.700 -0.003 0.000 0.755 126 E HN 0.339 nan 8.360 nan 0.000 0.447 127 I N 1.161 121.717 120.570 -0.022 0.000 2.151 127 I HA -0.198 3.971 4.170 -0.003 0.000 0.243 127 I C 2.561 178.665 176.117 -0.022 0.000 1.080 127 I CA 1.661 62.942 61.300 -0.031 0.000 1.339 127 I CB -1.595 36.385 38.000 -0.033 0.000 1.039 127 I HN 0.175 nan 8.210 nan 0.000 0.409 128 G N 0.385 109.169 108.800 -0.026 0.000 2.470 128 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.220 128 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.220 128 G C 1.611 176.504 174.900 -0.012 0.000 1.121 128 G CA 0.783 45.867 45.100 -0.026 0.000 0.766 128 G HN 0.526 nan 8.290 nan 0.000 0.553 129 G N -0.072 108.722 108.800 -0.011 0.000 2.813 129 G HA2 0.259 4.218 3.960 -0.003 0.000 0.209 129 G HA3 0.259 4.218 3.960 -0.003 0.000 0.209 129 G C 0.649 175.549 174.900 -0.000 0.000 1.150 129 G CA -0.424 44.673 45.100 -0.004 0.000 0.785 129 G HN 0.374 nan 8.290 nan 0.000 0.535 130 L N 0.870 122.092 121.223 -0.002 0.000 2.397 130 L HA 0.295 4.633 4.340 -0.003 0.000 0.271 130 L C 1.028 177.907 176.870 0.014 0.000 1.148 130 L CA -0.908 53.931 54.840 -0.002 0.000 0.825 130 L CB 0.800 42.847 42.059 -0.019 0.000 1.117 130 L HN 0.035 nan 8.230 nan 0.000 0.456 131 R N 1.779 122.288 120.500 0.014 0.000 2.522 131 R HA 0.140 4.478 4.340 -0.003 0.000 0.284 131 R C 0.839 177.165 176.300 0.043 0.000 1.032 131 R CA 1.155 57.270 56.100 0.025 0.000 1.049 131 R CB 0.289 30.599 30.300 0.018 0.000 0.956 131 R HN 0.933 nan 8.270 nan 0.000 0.422 132 G N 2.479 111.316 108.800 0.062 0.000 2.213 132 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.236 132 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.236 132 G C -0.223 174.773 174.900 0.160 0.000 0.991 132 G CA 0.038 45.200 45.100 0.104 0.000 0.629 132 G HN 0.530 nan 8.290 nan 0.000 0.517 133 V N 1.298 121.287 119.914 0.125 0.000 2.408 133 V HA 0.439 4.558 4.120 -0.003 0.000 0.267 133 V C 1.231 177.412 176.094 0.146 0.000 1.047 133 V CA 0.579 62.976 62.300 0.161 0.000 0.937 133 V CB 1.430 33.307 31.823 0.090 0.000 0.999 133 V HN 0.328 nan 8.190 nan 0.000 0.472 134 K N 3.844 124.359 120.400 0.192 0.000 2.323 134 K HA 0.314 4.633 4.320 -0.003 0.000 0.197 134 K C -0.236 176.516 176.600 0.253 0.000 1.043 134 K CA 0.518 56.913 56.287 0.180 0.000 0.997 134 K CB 0.396 32.993 32.500 0.162 0.000 0.807 134 K HN 0.543 nan 8.250 nan 0.000 0.497 135 F N -0.448 119.539 119.950 0.062 0.000 2.652 135 F HA 0.511 5.038 4.527 0.000 0.000 0.320 135 F C -2.124 173.704 175.800 0.047 0.000 1.115 135 F CA -0.881 57.144 58.000 0.043 0.000 1.053 135 F CB 1.368 40.390 39.000 0.037 0.000 1.297 135 F HN -0.206 nan 8.300 nan 0.000 0.471 136 A N 5.590 128.148 122.820 -0.437 0.000 2.611 136 A HA 0.631 4.950 4.320 -0.003 0.000 0.282 136 A C -1.756 175.571 177.584 -0.429 0.000 1.114 136 A CA -0.606 51.279 52.037 -0.252 0.000 0.800 136 A CB 1.193 20.133 19.000 -0.101 0.000 1.325 136 A HN 0.686 nan 8.150 nan 0.000 0.411 137 K N 2.438 122.598 120.400 -0.399 0.000 2.443 137 K HA 0.713 5.031 4.320 -0.003 0.000 0.252 137 K C -1.331 175.187 176.600 -0.136 0.000 0.933 137 K CA -0.461 55.632 56.287 -0.324 0.000 0.792 137 K CB 1.393 33.656 32.500 -0.395 0.000 1.185 137 K HN 0.663 nan 8.250 nan 0.000 0.425 138 L N 2.946 124.082 121.223 -0.145 0.000 2.326 138 L HA 0.337 4.675 4.340 -0.003 0.000 0.278 138 L C -0.239 176.539 176.870 -0.153 0.000 1.092 138 L CA -0.315 54.442 54.840 -0.138 0.000 0.810 138 L CB 1.727 43.670 42.059 -0.193 0.000 1.153 138 L HN 0.671 nan 8.230 nan 0.000 0.439 139 T N 3.780 118.261 114.554 -0.122 0.000 2.743 139 T HA 0.318 4.667 4.350 -0.003 0.000 0.292 139 T C -0.233 174.348 174.700 -0.199 0.000 0.972 139 T CA -0.618 61.404 62.100 -0.131 0.000 0.967 139 T CB 0.642 69.476 68.868 -0.057 0.000 0.926 139 T HN 0.391 nan 8.240 nan 0.000 0.459 140 K N 1.955 122.147 120.400 -0.346 0.000 2.130 140 K HA 0.783 5.102 4.320 -0.003 0.000 0.268 140 K C -0.398 176.102 176.600 -0.166 0.000 0.983 140 K CA -0.718 55.251 56.287 -0.530 0.000 0.893 140 K CB 1.698 33.405 32.500 -1.321 0.000 1.066 140 K HN 0.611 nan 8.250 nan 0.000 0.450 141 A N 1.310 124.216 122.820 0.143 0.000 2.380 141 A HA 0.686 5.004 4.320 -0.003 0.000 0.315 141 A C -0.914 176.938 177.584 0.447 0.000 1.101 141 A CA -0.666 51.516 52.037 0.242 0.000 0.771 141 A CB 1.591 20.767 19.000 0.294 0.000 1.287 141 A HN 0.538 nan 8.150 nan 0.000 0.436 142 S N -0.138 115.639 115.700 0.128 0.000 2.526 142 S HA 0.412 4.881 4.470 -0.003 0.000 0.293 142 S C 1.265 175.534 174.600 -0.552 0.000 1.092 142 S CA 0.063 58.239 58.200 -0.041 0.000 0.980 142 S CB 1.836 65.028 63.200 -0.013 0.000 1.048 142 S HN 1.232 nan 8.310 nan 0.000 0.483 143 S N 1.959 117.354 115.700 -0.508 0.000 2.419 143 S HA -0.193 4.276 4.470 -0.003 0.000 0.235 143 S C 1.673 175.861 174.600 -0.686 0.000 1.019 143 S CA 1.501 59.135 58.200 -0.944 0.000 0.982 143 S CB -0.907 62.064 63.200 -0.381 0.000 0.789 143 S HN 0.831 nan 8.310 nan 0.000 0.490 144 F N 2.099 121.868 119.950 -0.302 0.000 2.333 144 F HA 0.167 4.693 4.527 -0.002 0.000 0.300 144 F C 1.825 177.536 175.800 -0.149 0.000 1.083 144 F CA 0.858 58.755 58.000 -0.171 0.000 1.395 144 F CB -0.782 38.171 39.000 -0.078 0.000 1.056 144 F HN 0.197 nan 8.300 nan 0.000 0.529 145 E N -0.113 119.606 120.200 -0.801 0.000 2.216 145 E HA -0.117 4.232 4.350 -0.003 0.000 0.192 145 E C 0.880 177.422 176.600 -0.098 0.000 0.988 145 E CA 1.399 57.556 56.400 -0.405 0.000 0.834 145 E CB -0.259 29.218 29.700 -0.373 0.000 0.772 145 E HN 0.831 nan 8.360 nan 0.000 0.479 146 Y N -2.344 117.907 120.300 -0.082 0.000 2.610 146 Y HA 0.444 4.992 4.550 -0.002 0.000 0.254 146 Y C 0.260 176.158 175.900 -0.003 0.000 1.110 146 Y CA -0.902 57.180 58.100 -0.031 0.000 1.238 146 Y CB 0.005 38.444 38.460 -0.034 0.000 1.322 146 Y HN -0.233 nan 8.280 nan 0.000 0.547 147 N N 0.000 118.659 118.700 -0.068 0.000 1.763 147 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 147 N CA 0.000 53.063 53.050 0.023 0.000 0.885 147 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 147 N HN 0.000 nan 8.380 nan 0.000 0.667