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 2wvd_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIQH ASGTHVLSTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKASS 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 0.000 174.616 174.600 0.026 0.000 1.055 9 S CA 0.000 58.212 58.200 0.020 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 I N 4.317 124.903 120.570 0.027 0.000 2.331 10 I HA 0.566 4.734 4.170 -0.003 0.000 0.292 10 I C 0.094 176.234 176.117 0.038 0.000 0.998 10 I CA -0.706 60.614 61.300 0.034 0.000 1.267 10 I CB 1.098 39.114 38.000 0.027 0.000 1.386 10 I HN 0.714 nan 8.210 nan 0.000 0.476 11 I N 3.902 124.506 120.570 0.056 0.000 2.892 11 I HA 0.657 4.825 4.170 -0.003 0.000 0.306 11 I C -0.817 175.350 176.117 0.084 0.000 1.078 11 I CA -1.079 60.260 61.300 0.066 0.000 1.032 11 I CB 2.011 40.057 38.000 0.076 0.000 1.229 11 I HN 0.469 nan 8.210 nan 0.000 0.435 12 R N 2.997 123.538 120.500 0.069 0.000 2.532 12 R HA 0.717 5.056 4.340 -0.003 0.000 0.295 12 R C -1.035 175.338 176.300 0.122 0.000 0.968 12 R CA -0.460 55.661 56.100 0.035 0.000 0.916 12 R CB 1.997 32.285 30.300 -0.021 0.000 1.124 12 R HN 0.664 nan 8.270 nan 0.000 0.463 13 F N -1.672 118.277 119.950 -0.001 0.000 2.603 13 F HA 0.665 5.191 4.527 -0.003 0.000 0.317 13 F C -0.659 175.138 175.800 -0.004 0.000 1.066 13 F CA -1.081 56.917 58.000 -0.002 0.000 0.941 13 F CB 1.786 40.785 39.000 -0.002 0.000 1.291 13 F HN 0.206 nan 8.300 nan 0.000 0.472 14 S N 1.293 117.050 115.700 0.096 0.000 2.508 14 S HA 0.680 5.148 4.470 -0.003 0.000 0.284 14 S C -0.841 173.792 174.600 0.056 0.000 1.192 14 S CA -0.630 57.556 58.200 -0.024 0.000 1.070 14 S CB 1.519 64.731 63.200 0.020 0.000 1.004 14 S HN 0.528 nan 8.310 nan 0.000 0.493 15 V N 3.811 123.692 119.914 -0.055 0.000 2.384 15 V HA 0.444 4.563 4.120 -0.003 0.000 0.287 15 V C -0.048 176.049 176.094 0.004 0.000 1.020 15 V CA -0.799 61.513 62.300 0.020 0.000 0.850 15 V CB 1.676 33.485 31.823 -0.023 0.000 0.987 15 V HN 0.943 nan 8.190 nan 0.000 0.436 16 S N 6.029 121.745 115.700 0.027 0.000 2.422 16 S HA 0.775 5.244 4.470 -0.003 0.000 0.298 16 S C -0.739 173.867 174.600 0.010 0.000 1.118 16 S CA -0.501 57.707 58.200 0.013 0.000 1.083 16 S CB 1.494 64.704 63.200 0.017 0.000 0.971 16 S HN 0.452 nan 8.310 nan 0.000 0.478 17 L N 2.030 123.252 121.223 -0.001 0.000 2.216 17 L HA 0.662 5.000 4.340 -0.003 0.000 0.260 17 L C -0.666 176.202 176.870 -0.004 0.000 1.036 17 L CA -0.611 54.227 54.840 -0.003 0.000 0.914 17 L CB 1.731 43.783 42.059 -0.011 0.000 1.501 17 L HN 0.877 nan 8.230 nan 0.000 0.485 18 Q N -0.470 119.327 119.800 -0.005 0.000 2.413 18 Q HA 0.336 4.674 4.340 -0.003 0.000 0.276 18 Q C -0.309 175.687 176.000 -0.008 0.000 1.099 18 Q CA -0.810 54.989 55.803 -0.005 0.000 0.814 18 Q CB 1.695 30.431 28.738 -0.003 0.000 1.379 18 Q HN 0.433 nan 8.270 nan 0.000 0.436 19 Q N 1.893 121.689 119.800 -0.007 0.000 2.077 19 Q HA -0.263 4.075 4.340 -0.003 0.000 0.206 19 Q C 1.694 177.689 176.000 -0.008 0.000 0.989 19 Q CA 2.787 58.585 55.803 -0.008 0.000 0.853 19 Q CB -0.160 28.574 28.738 -0.006 0.000 0.907 19 Q HN 0.819 nan 8.270 nan 0.000 0.418 20 N N -0.496 118.200 118.700 -0.007 0.000 2.120 20 N HA -0.174 4.564 4.740 -0.003 0.000 0.188 20 N C 1.565 177.069 175.510 -0.009 0.000 1.024 20 N CA 1.387 54.433 53.050 -0.007 0.000 0.852 20 N CB -0.620 37.865 38.487 -0.005 0.000 1.003 20 N HN 0.234 nan 8.380 nan 0.000 0.424 21 L N 0.599 121.816 121.223 -0.009 0.000 2.017 21 L HA -0.013 4.326 4.340 -0.003 0.000 0.208 21 L C 2.547 179.406 176.870 -0.018 0.000 1.073 21 L CA 0.970 55.803 54.840 -0.012 0.000 0.745 21 L CB -1.464 40.589 42.059 -0.010 0.000 0.894 21 L HN 0.192 nan 8.230 nan 0.000 0.432 22 L N -0.414 120.799 121.223 -0.018 0.000 2.042 22 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 22 L C 2.119 178.976 176.870 -0.022 0.000 1.076 22 L CA 1.737 56.563 54.840 -0.023 0.000 0.749 22 L CB -0.913 41.133 42.059 -0.021 0.000 0.893 22 L HN 0.295 nan 8.230 nan 0.000 0.432 23 D N -0.403 119.988 120.400 -0.016 0.000 2.133 23 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 23 D C 2.035 178.327 176.300 -0.014 0.000 0.997 23 D CA 1.397 55.389 54.000 -0.013 0.000 0.840 23 D CB -0.101 40.694 40.800 -0.009 0.000 0.947 23 D HN 0.435 nan 8.370 nan 0.000 0.452 24 E N 0.267 120.458 120.200 -0.016 0.000 2.106 24 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 24 E C 2.305 178.889 176.600 -0.027 0.000 0.984 24 E CA 0.122 56.512 56.400 -0.017 0.000 0.806 24 E CB -0.476 29.215 29.700 -0.015 0.000 0.750 24 E HN 0.249 nan 8.360 nan 0.000 0.458 25 L N 1.918 123.118 121.223 -0.037 0.000 2.017 25 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 25 L C 1.650 178.489 176.870 -0.051 0.000 1.073 25 L CA 1.805 56.610 54.840 -0.058 0.000 0.745 25 L CB -0.378 41.644 42.059 -0.063 0.000 0.894 25 L HN -0.079 nan 8.230 nan 0.000 0.432 26 D N -1.010 119.371 120.400 -0.032 0.000 2.178 26 D HA -0.203 4.435 4.640 -0.003 0.000 0.201 26 D C 1.909 178.206 176.300 -0.006 0.000 0.980 26 D CA 1.255 55.244 54.000 -0.018 0.000 0.842 26 D CB -0.280 40.511 40.800 -0.013 0.000 0.948 26 D HN 0.409 nan 8.370 nan 0.000 0.472 27 N N 0.828 119.524 118.700 -0.007 0.000 2.166 27 N HA -0.150 4.588 4.740 -0.003 0.000 0.186 27 N C 1.702 177.220 175.510 0.014 0.000 1.019 27 N CA 0.913 53.965 53.050 0.003 0.000 0.856 27 N CB 0.079 38.566 38.487 -0.000 0.000 0.993 27 N HN 0.003 nan 8.380 nan 0.000 0.426 28 R N -0.318 120.184 120.500 0.004 0.000 2.161 28 R HA 0.179 4.518 4.340 -0.003 0.000 0.213 28 R C 1.959 178.306 176.300 0.077 0.000 1.055 28 R CA 0.434 56.548 56.100 0.023 0.000 0.996 28 R CB -0.066 30.219 30.300 -0.026 0.000 0.901 28 R HN 0.319 nan 8.270 nan 0.000 0.456 29 I N 0.415 121.013 120.570 0.046 0.000 2.286 29 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 29 I C 1.864 178.063 176.117 0.138 0.000 1.115 29 I CA 1.336 62.707 61.300 0.118 0.000 1.392 29 I CB 0.003 38.033 38.000 0.050 0.000 1.065 29 I HN 0.212 nan 8.210 nan 0.000 0.418 30 I N 0.063 120.679 120.570 0.077 0.000 2.480 30 I HA -0.175 3.994 4.170 -0.003 0.000 0.251 30 I C 2.295 178.444 176.117 0.052 0.000 1.124 30 I CA 0.872 62.205 61.300 0.054 0.000 1.444 30 I CB -0.218 37.801 38.000 0.031 0.000 1.098 30 I HN 0.066 nan 8.210 nan 0.000 0.428 31 K N 0.798 121.233 120.400 0.059 0.000 2.148 31 K HA -0.082 4.237 4.320 -0.003 0.000 0.204 31 K C 1.023 177.657 176.600 0.057 0.000 1.050 31 K CA 1.175 57.491 56.287 0.049 0.000 0.942 31 K CB -0.036 32.491 32.500 0.045 0.000 0.724 31 K HN 0.256 nan 8.250 nan 0.000 0.446 32 N N -1.191 117.572 118.700 0.105 0.000 2.184 32 N HA 0.080 4.819 4.740 -0.003 0.000 0.206 32 N C 0.193 175.676 175.510 -0.045 0.000 1.151 32 N CA 0.607 53.701 53.050 0.074 0.000 0.878 32 N CB 1.647 40.264 38.487 0.217 0.000 1.014 32 N HN 0.223 nan 8.380 nan 0.000 0.512 33 G N 0.273 109.079 108.800 0.011 0.000 2.160 33 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.244 33 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.244 33 G C -0.509 174.335 174.900 -0.093 0.000 1.022 33 G CA -0.278 44.795 45.100 -0.045 0.000 0.741 33 G HN 0.309 nan 8.290 nan 0.000 0.508 34 Y N 0.629 120.927 120.300 -0.005 0.000 2.397 34 Y HA 0.335 4.883 4.550 -0.003 0.000 0.335 34 Y C 1.977 177.873 175.900 -0.007 0.000 1.213 34 Y CA 0.579 58.675 58.100 -0.005 0.000 1.391 34 Y CB 1.197 39.653 38.460 -0.006 0.000 1.293 34 Y HN 0.291 nan 8.280 nan 0.000 0.557 35 S N -1.055 114.731 115.700 0.142 0.000 2.486 35 S HA 0.232 4.700 4.470 -0.003 0.000 0.220 35 S C 0.370 175.010 174.600 0.067 0.000 1.011 35 S CA 0.096 58.341 58.200 0.074 0.000 0.921 35 S CB 0.186 63.411 63.200 0.042 0.000 0.785 35 S HN 0.397 nan 8.310 nan 0.000 0.517 36 S N -0.300 115.452 115.700 0.087 0.000 2.579 36 S HA 0.498 4.967 4.470 -0.003 0.000 0.272 36 S C 0.284 174.889 174.600 0.009 0.000 1.141 36 S CA -0.913 57.309 58.200 0.036 0.000 0.843 36 S CB 1.802 65.013 63.200 0.020 0.000 1.122 36 S HN 0.230 nan 8.310 nan 0.000 0.468 37 R N 0.708 121.191 120.500 -0.028 0.000 2.081 37 R HA -0.063 4.276 4.340 -0.003 0.000 0.235 37 R C 2.308 178.561 176.300 -0.077 0.000 1.131 37 R CA 1.526 57.586 56.100 -0.066 0.000 0.960 37 R CB -0.456 29.805 30.300 -0.067 0.000 0.856 37 R HN 0.526 nan 8.270 nan 0.000 0.436 38 S N 0.648 116.312 115.700 -0.060 0.000 2.353 38 S HA -0.233 4.236 4.470 -0.003 0.000 0.222 38 S C 1.896 176.479 174.600 -0.028 0.000 1.035 38 S CA 1.561 59.723 58.200 -0.063 0.000 1.025 38 S CB -0.127 63.041 63.200 -0.052 0.000 0.902 38 S HN 0.380 nan 8.310 nan 0.000 0.440 39 E N -0.172 120.035 120.200 0.012 0.000 2.110 39 E HA -0.179 4.170 4.350 -0.003 0.000 0.193 39 E C 2.101 178.730 176.600 0.047 0.000 0.988 39 E CA 1.232 57.676 56.400 0.073 0.000 0.804 39 E CB -0.197 29.594 29.700 0.151 0.000 0.745 39 E HN 0.415 nan 8.360 nan 0.000 0.458 40 L N 0.422 121.582 121.223 -0.106 0.000 2.005 40 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 40 L C 2.343 179.083 176.870 -0.216 0.000 1.072 40 L CA 1.374 55.964 54.840 -0.418 0.000 0.744 40 L CB -0.717 40.983 42.059 -0.598 0.000 0.895 40 L HN 0.007 nan 8.230 nan 0.000 0.433 41 V N 0.248 120.082 119.914 -0.133 0.000 2.332 41 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 41 V C 2.824 178.914 176.094 -0.007 0.000 1.055 41 V CA 2.176 64.438 62.300 -0.064 0.000 1.038 41 V CB -0.778 31.013 31.823 -0.054 0.000 0.651 41 V HN 0.533 nan 8.190 nan 0.000 0.450 42 R N -0.052 120.451 120.500 0.005 0.000 2.081 42 R HA -0.191 4.147 4.340 -0.003 0.000 0.235 42 R C 1.977 178.306 176.300 0.048 0.000 1.131 42 R CA 2.091 58.219 56.100 0.047 0.000 0.960 42 R CB -0.276 30.053 30.300 0.049 0.000 0.856 42 R HN 0.506 nan 8.270 nan 0.000 0.436 43 D N -0.156 120.271 120.400 0.045 0.000 2.224 43 D HA -0.109 4.529 4.640 -0.003 0.000 0.205 43 D C 1.879 178.202 176.300 0.037 0.000 0.965 43 D CA 1.001 55.043 54.000 0.070 0.000 0.852 43 D CB -0.012 40.886 40.800 0.164 0.000 0.947 43 D HN 0.315 nan 8.370 nan 0.000 0.494 44 M N 0.009 119.608 119.600 -0.003 0.000 2.059 44 M HA -0.099 4.379 4.480 -0.003 0.000 0.259 44 M C 2.251 178.558 176.300 0.013 0.000 1.072 44 M CA 1.160 56.455 55.300 -0.009 0.000 1.117 44 M CB -0.234 32.345 32.600 -0.035 0.000 1.320 44 M HN -0.025 nan 8.290 nan 0.000 0.408 45 I N -0.347 120.239 120.570 0.027 0.000 2.151 45 I HA -0.377 3.791 4.170 -0.003 0.000 0.243 45 I C 2.677 178.812 176.117 0.030 0.000 1.080 45 I CA 1.568 62.889 61.300 0.036 0.000 1.339 45 I CB -0.596 37.441 38.000 0.061 0.000 1.039 45 I HN 0.348 nan 8.210 nan 0.000 0.409 46 R N 0.926 121.448 120.500 0.036 0.000 2.096 46 R HA -0.224 4.114 4.340 -0.003 0.000 0.235 46 R C 2.268 178.586 176.300 0.030 0.000 1.127 46 R CA 1.787 57.908 56.100 0.035 0.000 0.968 46 R CB -0.208 30.118 30.300 0.043 0.000 0.861 46 R HN 0.408 nan 8.270 nan 0.000 0.440 47 E N 0.235 120.451 120.200 0.027 0.000 2.047 47 E HA -0.231 4.118 4.350 -0.003 0.000 0.191 47 E C 1.769 178.374 176.600 0.010 0.000 0.987 47 E CA 1.233 57.643 56.400 0.017 0.000 0.799 47 E CB 0.108 29.817 29.700 0.016 0.000 0.752 47 E HN 0.054 nan 8.360 nan 0.000 0.449 48 K N 0.367 120.773 120.400 0.010 0.000 2.025 48 K HA -0.114 4.205 4.320 -0.003 0.000 0.207 48 K C 2.040 178.649 176.600 0.016 0.000 1.049 48 K CA 0.737 57.028 56.287 0.007 0.000 0.933 48 K CB -0.374 32.129 32.500 0.006 0.000 0.714 48 K HN 0.058 nan 8.250 nan 0.000 0.438 49 L N 0.099 121.334 121.223 0.019 0.000 2.079 49 L HA -0.142 4.197 4.340 -0.003 0.000 0.210 49 L C 2.216 179.108 176.870 0.036 0.000 1.081 49 L CA 1.258 56.112 54.840 0.022 0.000 0.752 49 L CB -0.783 41.287 42.059 0.019 0.000 0.896 49 L HN 0.012 nan 8.230 nan 0.000 0.433 50 V N -0.958 118.979 119.914 0.038 0.000 2.453 50 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 50 V C 2.390 178.532 176.094 0.080 0.000 1.048 50 V CA 1.339 63.673 62.300 0.056 0.000 1.049 50 V CB -0.334 31.515 31.823 0.043 0.000 0.672 50 V HN 0.482 nan 8.190 nan 0.000 0.457 51 E N -0.175 120.051 120.200 0.043 0.000 2.051 51 E HA -0.224 4.125 4.350 -0.003 0.000 0.192 51 E C 1.958 178.622 176.600 0.107 0.000 0.991 51 E CA 1.470 57.893 56.400 0.037 0.000 0.799 51 E CB -0.170 29.519 29.700 -0.018 0.000 0.748 51 E HN 0.589 nan 8.360 nan 0.000 0.449 52 D N 0.530 120.973 120.400 0.072 0.000 2.144 52 D HA -0.115 4.523 4.640 -0.003 0.000 0.199 52 D C 1.610 177.959 176.300 0.080 0.000 0.984 52 D CA 0.737 54.776 54.000 0.065 0.000 0.834 52 D CB -0.278 40.541 40.800 0.031 0.000 0.955 52 D HN 0.083 nan 8.370 nan 0.000 0.465 53 N N -0.081 118.672 118.700 0.088 0.000 2.270 53 N HA -0.125 4.613 4.740 -0.003 0.000 0.181 53 N C 1.570 177.139 175.510 0.098 0.000 1.016 53 N CA 0.354 53.447 53.050 0.072 0.000 0.870 53 N CB -0.435 38.090 38.487 0.062 0.000 0.979 53 N HN 0.349 nan 8.380 nan 0.000 0.431 54 W N 2.046 123.328 121.300 -0.031 0.000 2.318 54 W HA -0.203 4.455 4.660 -0.003 0.000 0.313 54 W C 2.264 178.751 176.519 -0.054 0.000 1.221 54 W CA 2.608 59.934 57.345 -0.032 0.000 1.266 54 W CB -0.303 29.139 29.460 -0.029 0.000 1.150 54 W HN 0.076 nan 8.180 nan 0.000 0.496 55 A N 0.255 123.136 122.820 0.101 0.000 1.874 55 A HA -0.163 4.155 4.320 -0.003 0.000 0.214 55 A C 1.926 179.370 177.584 -0.233 0.000 1.189 55 A CA 1.750 53.690 52.037 -0.161 0.000 0.615 55 A CB -1.089 17.920 19.000 0.016 0.000 0.830 55 A HN 0.584 nan 8.150 nan 0.000 0.443 56 E N -0.074 120.060 120.200 -0.111 0.000 2.122 56 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 56 E C -0.546 176.006 176.600 -0.080 0.000 0.977 56 E CA 0.464 56.807 56.400 -0.095 0.000 0.820 56 E CB -0.347 29.326 29.700 -0.046 0.000 0.770 56 E HN 0.315 nan 8.360 nan 0.000 0.462 57 D N 2.466 122.822 120.400 -0.073 0.000 2.401 57 D HA 0.057 4.696 4.640 -0.003 0.000 0.254 57 D C -0.388 175.861 176.300 -0.084 0.000 1.192 57 D CA 0.250 54.214 54.000 -0.059 0.000 0.885 57 D CB 0.358 41.135 40.800 -0.040 0.000 1.147 57 D HN 0.105 nan 8.370 nan 0.000 0.478 58 N N 2.710 121.379 118.700 -0.052 0.000 2.671 58 N HA -0.149 4.590 4.740 -0.003 0.000 0.261 58 N C -1.915 173.568 175.510 -0.045 0.000 1.053 58 N CA -0.001 53.024 53.050 -0.042 0.000 0.732 58 N CB -0.594 37.863 38.487 -0.050 0.000 0.887 58 N HN 0.366 nan 8.380 nan 0.000 0.546 59 P HA -0.087 nan 4.420 nan 0.000 0.216 59 P C 1.090 178.550 177.300 0.266 0.000 1.153 59 P CA 1.105 64.240 63.100 0.059 0.000 0.848 59 P CB 0.235 32.031 31.700 0.160 0.000 0.787 60 N N -0.484 118.312 118.700 0.160 0.000 2.459 60 N HA -0.078 4.661 4.740 -0.003 0.000 0.181 60 N C 0.433 175.960 175.510 0.028 0.000 1.046 60 N CA 0.665 53.757 53.050 0.070 0.000 0.904 60 N CB -0.896 37.593 38.487 0.003 0.000 0.964 60 N HN 0.252 nan 8.380 nan 0.000 0.444 61 D N 1.398 121.805 120.400 0.011 0.000 2.455 61 D HA -0.031 4.608 4.640 -0.003 0.000 0.241 61 D C 0.231 176.519 176.300 -0.020 0.000 1.138 61 D CA 0.395 54.384 54.000 -0.018 0.000 0.877 61 D CB 0.620 41.395 40.800 -0.043 0.000 1.187 61 D HN 0.154 nan 8.370 nan 0.000 0.451 62 E N 1.285 121.481 120.200 -0.006 0.000 2.624 62 E HA 0.056 4.404 4.350 -0.003 0.000 0.210 62 E C 0.568 177.182 176.600 0.024 0.000 0.997 62 E CA -0.053 56.356 56.400 0.016 0.000 0.999 62 E CB 0.306 30.031 29.700 0.040 0.000 1.040 62 E HN 0.452 nan 8.360 nan 0.000 0.469 63 S N 0.268 115.968 115.700 -0.001 0.000 2.575 63 S HA 0.111 4.579 4.470 -0.003 0.000 0.215 63 S C 0.750 175.362 174.600 0.020 0.000 0.966 63 S CA -0.235 57.971 58.200 0.010 0.000 0.911 63 S CB -0.019 63.181 63.200 -0.000 0.000 0.780 63 S HN 0.020 nan 8.310 nan 0.000 0.514 64 K N 1.812 122.204 120.400 -0.014 0.000 2.382 64 K HA 0.401 4.720 4.320 -0.003 0.000 0.275 64 K C -0.135 176.563 176.600 0.162 0.000 1.009 64 K CA -0.092 56.198 56.287 0.005 0.000 0.970 64 K CB 0.443 32.775 32.500 -0.281 0.000 0.934 64 K HN 0.543 nan 8.250 nan 0.000 0.479 65 I N -1.045 119.701 120.570 0.293 0.000 2.785 65 I HA 0.785 4.953 4.170 -0.003 0.000 0.302 65 I C -1.171 175.140 176.117 0.323 0.000 1.069 65 I CA -0.599 60.858 61.300 0.262 0.000 1.045 65 I CB 2.428 40.521 38.000 0.155 0.000 1.236 65 I HN 0.589 nan 8.210 nan 0.000 0.429 66 A N 4.435 127.370 122.820 0.192 0.000 2.566 66 A HA 0.859 5.178 4.320 -0.003 0.000 0.292 66 A C -1.581 176.011 177.584 0.012 0.000 1.112 66 A CA -0.690 51.374 52.037 0.044 0.000 0.707 66 A CB 1.932 20.935 19.000 0.005 0.000 1.302 66 A HN 0.639 nan 8.150 nan 0.000 0.409 67 V N 1.060 120.948 119.914 -0.043 0.000 2.444 67 V HA 0.520 4.639 4.120 -0.003 0.000 0.294 67 V C -0.993 175.078 176.094 -0.039 0.000 1.022 67 V CA -0.381 61.904 62.300 -0.024 0.000 0.850 67 V CB 1.238 33.049 31.823 -0.020 0.000 0.992 67 V HN 0.785 nan 8.190 nan 0.000 0.426 68 L N 6.896 128.106 121.223 -0.021 0.000 2.287 68 L HA 0.687 5.026 4.340 -0.003 0.000 0.287 68 L C -0.484 176.387 176.870 0.002 0.000 1.022 68 L CA 0.055 54.878 54.840 -0.029 0.000 0.814 68 L CB 1.662 43.704 42.059 -0.027 0.000 1.217 68 L HN 0.449 nan 8.230 nan 0.000 0.420 69 V N 5.985 125.912 119.914 0.021 0.000 2.394 69 V HA 0.588 4.707 4.120 -0.003 0.000 0.282 69 V C -0.322 175.880 176.094 0.180 0.000 1.031 69 V CA -0.593 61.784 62.300 0.128 0.000 0.881 69 V CB 1.564 33.527 31.823 0.234 0.000 0.982 69 V HN 0.535 nan 8.190 nan 0.000 0.451 70 V N 6.304 126.355 119.914 0.228 0.000 2.588 70 V HA 0.543 4.661 4.120 -0.003 0.000 0.304 70 V C -0.382 175.935 176.094 0.371 0.000 1.042 70 V CA -0.453 62.017 62.300 0.284 0.000 0.877 70 V CB 2.104 34.042 31.823 0.191 0.000 0.996 70 V HN 0.692 nan 8.190 nan 0.000 0.425 71 I N 5.942 126.769 120.570 0.430 0.000 2.378 71 I HA 0.637 4.805 4.170 -0.003 0.000 0.291 71 I C -0.872 175.416 176.117 0.286 0.000 0.992 71 I CA -0.596 60.849 61.300 0.241 0.000 1.154 71 I CB 1.480 39.541 38.000 0.101 0.000 1.315 71 I HN 0.823 nan 8.210 nan 0.000 0.448 72 Y N 3.220 123.560 120.300 0.067 0.000 2.638 72 Y HA 0.520 5.068 4.550 -0.003 0.000 0.335 72 Y C -1.378 174.536 175.900 0.023 0.000 1.155 72 Y CA -1.451 56.684 58.100 0.058 0.000 1.046 72 Y CB 1.091 39.594 38.460 0.073 0.000 1.303 72 Y HN 0.381 nan 8.280 nan 0.000 0.460 73 D N 1.382 121.861 120.400 0.131 0.000 2.396 73 D HA 0.086 4.725 4.640 -0.003 0.000 0.225 73 D C 0.769 177.147 176.300 0.130 0.000 1.121 73 D CA -0.146 53.852 54.000 -0.003 0.000 0.853 73 D CB 0.427 41.279 40.800 0.087 0.000 1.043 73 D HN 0.870 nan 8.370 nan 0.000 0.500 74 H N 3.025 122.063 119.070 -0.053 0.000 2.457 74 H HA -0.071 4.484 4.556 -0.002 0.000 0.294 74 H C 0.923 176.316 175.328 0.108 0.000 1.064 74 H CA 1.756 57.876 56.048 0.120 0.000 1.330 74 H CB -0.596 29.167 29.762 0.001 0.000 1.395 74 H HN 0.618 nan 8.280 nan 0.000 0.541 75 H N 0.372 119.388 119.070 -0.089 0.000 2.456 75 H HA -0.023 4.531 4.556 -0.004 0.000 0.296 75 H C 0.688 176.090 175.328 0.123 0.000 1.079 75 H CA 0.265 56.322 56.048 0.016 0.000 1.322 75 H CB 0.229 29.874 29.762 -0.195 0.000 1.388 75 H HN 0.376 nan 8.280 nan 0.000 0.538 76 Q N 0.898 120.846 119.800 0.247 0.000 2.333 76 Q HA -0.011 4.328 4.340 -0.003 0.000 0.299 76 Q C 0.558 176.654 176.000 0.161 0.000 1.067 76 Q CA 0.257 56.171 55.803 0.183 0.000 0.943 76 Q CB 0.240 29.076 28.738 0.163 0.000 1.233 76 Q HN 0.478 nan 8.270 nan 0.000 0.401 77 R N 2.932 123.501 120.500 0.116 0.000 2.413 77 R HA -0.003 4.335 4.340 -0.003 0.000 0.333 77 R C 0.387 176.733 176.300 0.077 0.000 1.074 77 R CA -0.054 56.100 56.100 0.091 0.000 0.982 77 R CB -0.753 29.586 30.300 0.066 0.000 0.981 77 R HN 0.565 nan 8.270 nan 0.000 0.452 78 E N 1.044 121.293 120.200 0.080 0.000 2.202 78 E HA -0.207 4.142 4.350 -0.003 0.000 0.214 78 E C 1.068 177.699 176.600 0.051 0.000 1.303 78 E CA 1.012 57.449 56.400 0.062 0.000 0.714 78 E CB -1.371 28.353 29.700 0.040 0.000 1.130 78 E HN 0.727 nan 8.360 nan 0.000 0.356 79 L N -0.014 121.251 121.223 0.070 0.000 2.083 79 L HA -0.135 4.203 4.340 -0.003 0.000 0.209 79 L C 1.647 178.514 176.870 -0.005 0.000 1.083 79 L CA 2.453 57.318 54.840 0.042 0.000 0.752 79 L CB -0.369 41.743 42.059 0.088 0.000 0.899 79 L HN 0.232 nan 8.230 nan 0.000 0.433 80 N N -1.207 117.512 118.700 0.032 0.000 2.106 80 N HA -0.233 4.506 4.740 -0.003 0.000 0.188 80 N C 1.826 177.338 175.510 0.003 0.000 1.029 80 N CA 1.256 54.310 53.050 0.007 0.000 0.848 80 N CB -0.140 38.386 38.487 0.063 0.000 1.007 80 N HN 0.360 nan 8.380 nan 0.000 0.423 81 Q N 0.934 120.745 119.800 0.018 0.000 2.079 81 Q HA -0.055 4.283 4.340 -0.003 0.000 0.200 81 Q C 1.885 177.892 176.000 0.011 0.000 0.974 81 Q CA 1.318 57.130 55.803 0.016 0.000 0.840 81 Q CB -0.148 28.598 28.738 0.014 0.000 0.898 81 Q HN 0.077 nan 8.270 nan 0.000 0.430 82 R N -0.228 120.275 120.500 0.005 0.000 2.091 82 R HA -0.035 4.303 4.340 -0.003 0.000 0.238 82 R C 2.001 178.297 176.300 -0.007 0.000 1.136 82 R CA 2.005 58.105 56.100 0.001 0.000 0.959 82 R CB -0.424 29.876 30.300 0.001 0.000 0.856 82 R HN 0.423 nan 8.270 nan 0.000 0.437 83 M N -0.699 118.883 119.600 -0.030 0.000 2.200 83 M HA -0.057 4.421 4.480 -0.003 0.000 0.265 83 M C 2.064 178.361 176.300 -0.004 0.000 1.066 83 M CA 1.441 56.712 55.300 -0.049 0.000 1.127 83 M CB -0.196 32.325 32.600 -0.131 0.000 1.379 83 M HN 0.104 nan 8.290 nan 0.000 0.420 84 I N 0.133 120.720 120.570 0.028 0.000 2.252 84 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 84 I C 1.774 177.991 176.117 0.166 0.000 1.102 84 I CA 1.031 62.391 61.300 0.101 0.000 1.385 84 I CB -0.621 37.449 38.000 0.118 0.000 1.064 84 I HN 0.233 nan 8.210 nan 0.000 0.414 85 D N 1.198 121.651 120.400 0.088 0.000 2.117 85 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 85 D C 2.280 178.623 176.300 0.072 0.000 0.987 85 D CA 1.334 55.375 54.000 0.068 0.000 0.829 85 D CB -0.208 40.602 40.800 0.017 0.000 0.961 85 D HN 0.342 nan 8.370 nan 0.000 0.460 86 I N 0.697 121.292 120.570 0.041 0.000 2.264 86 I HA -0.257 3.912 4.170 -0.003 0.000 0.248 86 I C 2.501 178.633 176.117 0.025 0.000 1.111 86 I CA 0.924 62.237 61.300 0.023 0.000 1.382 86 I CB -0.231 37.770 38.000 0.002 0.000 1.060 86 I HN -0.003 nan 8.210 nan 0.000 0.418 87 Q N 0.249 120.067 119.800 0.030 0.000 2.016 87 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 87 Q C 2.290 178.272 176.000 -0.031 0.000 0.978 87 Q CA 1.558 57.353 55.803 -0.014 0.000 0.833 87 Q CB -0.461 28.255 28.738 -0.038 0.000 0.895 87 Q HN 0.606 nan 8.270 nan 0.000 0.427 88 H N -0.275 118.783 119.070 -0.019 0.000 2.353 88 H HA -0.112 4.442 4.556 -0.003 0.000 0.298 88 H C 1.621 176.932 175.328 -0.028 0.000 1.103 88 H CA 1.495 57.531 56.048 -0.020 0.000 1.293 88 H CB 0.151 29.907 29.762 -0.011 0.000 1.372 88 H HN 0.258 nan 8.280 nan 0.000 0.501 89 A N -0.088 122.790 122.820 0.096 0.000 2.206 89 A HA -0.037 4.281 4.320 -0.003 0.000 0.211 89 A C 2.541 180.126 177.584 0.001 0.000 1.158 89 A CA 0.941 53.001 52.037 0.039 0.000 0.761 89 A CB -0.247 18.772 19.000 0.031 0.000 0.801 89 A HN 0.303 nan 8.150 nan 0.000 0.473 90 S N -0.955 114.734 115.700 -0.018 0.000 2.345 90 S HA 0.203 4.671 4.470 -0.003 0.000 0.220 90 S C 1.710 176.272 174.600 -0.065 0.000 1.031 90 S CA 2.059 60.237 58.200 -0.037 0.000 0.996 90 S CB -0.309 62.864 63.200 -0.045 0.000 0.882 90 S HN 1.697 nan 8.310 nan 0.000 0.445 91 G N 0.137 108.866 108.800 -0.118 0.000 2.195 91 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.246 91 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.246 91 G C 0.362 175.100 174.900 -0.269 0.000 0.984 91 G CA 0.754 45.756 45.100 -0.163 0.000 0.633 91 G HN 1.074 nan 8.290 nan 0.000 0.525 92 T N -1.143 113.274 114.554 -0.227 0.000 2.881 92 T HA 0.661 5.010 4.350 -0.003 0.000 0.278 92 T C -0.195 174.277 174.700 -0.380 0.000 0.982 92 T CA -0.513 61.457 62.100 -0.216 0.000 0.989 92 T CB 1.663 70.503 68.868 -0.047 0.000 1.058 92 T HN 0.327 nan 8.240 nan 0.000 0.529 93 H N -0.214 118.861 119.070 0.009 0.000 2.489 93 H HA 0.449 5.003 4.556 -0.003 0.000 0.343 93 H C -0.794 174.536 175.328 0.003 0.000 1.086 93 H CA -0.638 55.408 56.048 -0.002 0.000 1.198 93 H CB 1.809 31.572 29.762 0.002 0.000 1.490 93 H HN 0.388 nan 8.280 nan 0.000 0.504 94 V N 5.516 125.486 119.914 0.094 0.000 2.368 94 V HA 0.014 4.132 4.120 -0.003 0.000 0.266 94 V C 1.574 177.706 176.094 0.063 0.000 1.045 94 V CA -0.023 62.312 62.300 0.058 0.000 0.899 94 V CB 0.337 32.175 31.823 0.024 0.000 1.006 94 V HN 0.667 nan 8.190 nan 0.000 0.470 95 L N 2.951 124.209 121.223 0.059 0.000 2.127 95 L HA 0.173 4.511 4.340 -0.003 0.000 0.203 95 L C 1.081 177.971 176.870 0.033 0.000 1.080 95 L CA 0.990 55.856 54.840 0.043 0.000 0.768 95 L CB 0.001 42.085 42.059 0.041 0.000 0.924 95 L HN 0.657 nan 8.230 nan 0.000 0.444 96 S N -1.356 114.362 115.700 0.030 0.000 2.550 96 S HA 0.594 5.062 4.470 -0.003 0.000 0.270 96 S C -0.997 173.613 174.600 0.015 0.000 1.145 96 S CA -0.547 57.668 58.200 0.025 0.000 0.852 96 S CB 2.012 65.224 63.200 0.021 0.000 1.119 96 S HN 0.131 nan 8.310 nan 0.000 0.465 97 T N 2.062 116.625 114.554 0.016 0.000 2.933 97 T HA 0.695 5.043 4.350 -0.003 0.000 0.305 97 T C -1.231 173.451 174.700 -0.030 0.000 1.092 97 T CA -0.720 61.365 62.100 -0.025 0.000 1.008 97 T CB 1.746 70.615 68.868 0.002 0.000 1.102 97 T HN 0.522 nan 8.240 nan 0.000 0.469 98 T N 1.844 116.323 114.554 -0.125 0.000 2.916 98 T HA 0.532 4.880 4.350 -0.003 0.000 0.298 98 T C -1.303 173.278 174.700 -0.199 0.000 1.031 98 T CA -0.716 61.346 62.100 -0.064 0.000 0.993 98 T CB 0.968 69.829 68.868 -0.011 0.000 1.045 98 T HN 0.656 nan 8.240 nan 0.000 0.454 99 H N 1.671 120.774 119.070 0.054 0.000 2.505 99 H HA 0.561 5.117 4.556 0.000 0.000 0.338 99 H C -0.428 174.929 175.328 0.047 0.000 1.057 99 H CA -0.779 55.306 56.048 0.061 0.000 1.202 99 H CB 0.860 30.663 29.762 0.069 0.000 1.466 99 H HN 0.313 nan 8.280 nan 0.000 0.499 100 I N 2.846 123.489 120.570 0.121 0.000 2.406 100 I HA 0.080 4.249 4.170 -0.003 0.000 0.290 100 I C 0.068 176.232 176.117 0.079 0.000 0.999 100 I CA -0.442 60.910 61.300 0.086 0.000 1.124 100 I CB 1.436 39.457 38.000 0.034 0.000 1.289 100 I HN 0.702 nan 8.210 nan 0.000 0.441 101 H N 7.483 126.554 119.070 0.001 0.000 2.761 101 H HA 0.313 4.869 4.556 0.000 0.000 0.284 101 H C 0.023 175.329 175.328 -0.036 0.000 1.105 101 H CA -0.045 55.987 56.048 -0.026 0.000 1.352 101 H CB 1.222 30.975 29.762 -0.014 0.000 1.423 101 H HN 0.593 nan 8.280 nan 0.000 0.464 102 M N 2.549 122.017 119.600 -0.219 0.000 2.384 102 M HA 0.107 4.585 4.480 -0.003 0.000 0.258 102 M C 0.399 176.581 176.300 -0.198 0.000 1.130 102 M CA 0.694 55.907 55.300 -0.146 0.000 1.187 102 M CB 0.240 32.756 32.600 -0.140 0.000 1.307 102 M HN 0.378 nan 8.290 nan 0.000 0.468 103 D N -0.144 120.043 120.400 -0.354 0.000 2.592 103 D HA 0.381 5.019 4.640 -0.003 0.000 0.259 103 D C 0.856 176.872 176.300 -0.472 0.000 1.144 103 D CA 0.475 54.316 54.000 -0.264 0.000 1.080 103 D CB 1.037 41.743 40.800 -0.157 0.000 1.225 103 D HN 0.146 nan 8.370 nan 0.000 0.619 104 E N -1.029 119.073 120.200 -0.164 0.000 2.371 104 E HA -0.043 4.305 4.350 -0.003 0.000 0.194 104 E C 0.935 177.239 176.600 -0.494 0.000 1.012 104 E CA 1.088 57.397 56.400 -0.152 0.000 0.860 104 E CB -0.289 29.458 29.700 0.079 0.000 0.811 104 E HN 0.461 nan 8.360 nan 0.000 0.502 105 H N -0.971 117.933 119.070 -0.277 0.000 2.674 105 H HA 0.336 4.891 4.556 -0.001 0.000 0.274 105 H C -0.580 174.571 175.328 -0.296 0.000 1.121 105 H CA -0.230 55.647 56.048 -0.286 0.000 1.132 105 H CB 0.516 30.228 29.762 -0.084 0.000 1.606 105 H HN 0.325 nan 8.280 nan 0.000 0.558 106 N N 0.962 119.492 118.700 -0.284 0.000 2.336 106 N HA 0.330 5.069 4.740 -0.003 0.000 0.290 106 N C -1.185 174.090 175.510 -0.392 0.000 1.058 106 N CA -0.473 52.408 53.050 -0.282 0.000 0.865 106 N CB 2.668 41.049 38.487 -0.177 0.000 1.581 106 N HN 0.185 nan 8.380 nan 0.000 0.480 107 C N 0.886 119.939 119.300 -0.412 0.000 2.994 107 C HA 0.802 5.261 4.460 -0.003 0.000 0.305 107 C C -1.065 173.775 174.990 -0.251 0.000 1.251 107 C CA -1.035 57.779 59.018 -0.339 0.000 1.478 107 C CB 0.238 27.779 27.740 -0.332 0.000 1.922 107 C HN 0.814 nan 8.230 nan 0.000 0.472 108 L N 2.671 123.834 121.223 -0.099 0.000 2.346 108 L HA 0.845 5.183 4.340 -0.003 0.000 0.276 108 L C -0.283 176.604 176.870 0.028 0.000 1.006 108 L CA 0.013 54.846 54.840 -0.013 0.000 0.817 108 L CB 1.539 43.582 42.059 -0.027 0.000 1.272 108 L HN 1.010 nan 8.230 nan 0.000 0.421 109 E N 2.133 122.373 120.200 0.066 0.000 2.314 109 E HA 0.579 4.928 4.350 -0.003 0.000 0.272 109 E C -1.497 175.096 176.600 -0.013 0.000 0.884 109 E CA -0.832 55.541 56.400 -0.044 0.000 0.753 109 E CB 1.921 31.529 29.700 -0.154 0.000 1.213 109 E HN 0.561 nan 8.360 nan 0.000 0.432 110 T N 0.808 115.328 114.554 -0.056 0.000 2.859 110 T HA 0.666 5.015 4.350 -0.003 0.000 0.281 110 T C 0.088 174.763 174.700 -0.042 0.000 1.005 110 T CA -0.778 61.309 62.100 -0.022 0.000 1.025 110 T CB 0.528 69.390 68.868 -0.009 0.000 0.977 110 T HN 0.480 nan 8.240 nan 0.000 0.458 111 I N 2.821 123.381 120.570 -0.017 0.000 2.478 111 I HA 0.390 4.559 4.170 -0.003 0.000 0.287 111 I C -0.471 175.650 176.117 0.006 0.000 1.042 111 I CA -1.054 60.239 61.300 -0.011 0.000 1.067 111 I CB 1.869 39.863 38.000 -0.009 0.000 1.233 111 I HN 0.565 nan 8.210 nan 0.000 0.431 112 I N 7.012 127.591 120.570 0.015 0.000 2.325 112 I HA 0.382 4.550 4.170 -0.003 0.000 0.291 112 I C -0.470 175.676 176.117 0.048 0.000 1.019 112 I CA -0.297 61.021 61.300 0.030 0.000 1.302 112 I CB 0.909 38.927 38.000 0.030 0.000 1.401 112 I HN 0.337 nan 8.210 nan 0.000 0.485 113 L N 6.382 127.645 121.223 0.067 0.000 2.354 113 L HA 0.592 4.930 4.340 -0.003 0.000 0.269 113 L C -0.513 176.432 176.870 0.124 0.000 1.005 113 L CA -0.577 54.316 54.840 0.090 0.000 0.819 113 L CB 1.994 44.103 42.059 0.082 0.000 1.311 113 L HN 0.532 nan 8.230 nan 0.000 0.423 114 Q N 0.636 120.523 119.800 0.146 0.000 2.372 114 Q HA 0.805 5.143 4.340 -0.003 0.000 0.273 114 Q C -0.725 175.385 176.000 0.182 0.000 1.078 114 Q CA -0.349 55.551 55.803 0.162 0.000 0.806 114 Q CB 2.717 31.540 28.738 0.141 0.000 1.332 114 Q HN 0.834 nan 8.270 nan 0.000 0.435 115 G N 1.826 110.712 108.800 0.145 0.000 2.343 115 G HA2 0.092 4.051 3.960 -0.003 0.000 0.289 115 G HA3 0.092 4.051 3.960 -0.003 0.000 0.289 115 G C -1.679 173.261 174.900 0.068 0.000 1.295 115 G CA -0.526 44.640 45.100 0.110 0.000 0.869 115 G HN 0.830 nan 8.290 nan 0.000 0.522 116 N N -0.767 117.977 118.700 0.072 0.000 2.413 116 N HA 0.505 5.244 4.740 -0.003 0.000 0.266 116 N C 1.325 176.886 175.510 0.085 0.000 1.238 116 N CA 0.381 53.480 53.050 0.081 0.000 0.972 116 N CB 1.064 39.678 38.487 0.212 0.000 1.210 116 N HN 0.364 nan 8.380 nan 0.000 0.547 117 S N -0.747 114.891 115.700 -0.103 0.000 2.368 117 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 117 S C 1.462 176.058 174.600 -0.007 0.000 1.030 117 S CA 1.162 59.174 58.200 -0.314 0.000 0.999 117 S CB -0.884 61.907 63.200 -0.682 0.000 0.844 117 S HN 0.562 nan 8.310 nan 0.000 0.459 118 F N 1.874 121.809 119.950 -0.024 0.000 2.069 118 F HA -0.108 4.417 4.527 -0.003 0.000 0.298 118 F C 2.596 178.408 175.800 0.021 0.000 1.113 118 F CA 0.948 58.953 58.000 0.008 0.000 1.214 118 F CB -0.793 38.200 39.000 -0.012 0.000 0.978 118 F HN 0.152 nan 8.300 nan 0.000 0.474 119 E N 0.926 121.299 120.200 0.288 0.000 2.085 119 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 119 E C 2.243 178.916 176.600 0.121 0.000 0.994 119 E CA 1.564 58.047 56.400 0.137 0.000 0.801 119 E CB -0.287 29.460 29.700 0.078 0.000 0.743 119 E HN 0.485 nan 8.360 nan 0.000 0.453 120 I N 0.770 121.438 120.570 0.163 0.000 2.286 120 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 120 I C 2.375 178.576 176.117 0.141 0.000 1.104 120 I CA 1.143 62.547 61.300 0.172 0.000 1.397 120 I CB -0.251 37.933 38.000 0.306 0.000 1.072 120 I HN 0.109 nan 8.210 nan 0.000 0.417 121 Q N 0.077 119.973 119.800 0.160 0.000 2.172 121 Q HA -0.129 4.209 4.340 -0.003 0.000 0.200 121 Q C 2.338 178.376 176.000 0.063 0.000 0.964 121 Q CA 0.768 56.631 55.803 0.100 0.000 0.855 121 Q CB -0.070 28.731 28.738 0.106 0.000 0.918 121 Q HN 0.352 nan 8.270 nan 0.000 0.444 122 R N 0.711 121.258 120.500 0.078 0.000 2.092 122 R HA -0.122 4.216 4.340 -0.003 0.000 0.231 122 R C 2.211 178.531 176.300 0.033 0.000 1.119 122 R CA 0.785 56.918 56.100 0.055 0.000 0.970 122 R CB -0.177 30.163 30.300 0.067 0.000 0.864 122 R HN 0.235 nan 8.270 nan 0.000 0.440 123 L N 1.364 122.608 121.223 0.034 0.000 2.046 123 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 123 L C 2.522 179.392 176.870 -0.000 0.000 1.077 123 L CA 1.796 56.645 54.840 0.015 0.000 0.747 123 L CB -0.529 41.539 42.059 0.016 0.000 0.896 123 L HN 0.197 nan 8.230 nan 0.000 0.432 124 Q N -0.742 119.058 119.800 -0.000 0.000 2.084 124 Q HA -0.254 4.085 4.340 -0.003 0.000 0.202 124 Q C 2.280 178.260 176.000 -0.032 0.000 0.978 124 Q CA 2.279 58.065 55.803 -0.028 0.000 0.844 124 Q CB -0.292 28.424 28.738 -0.037 0.000 0.898 124 Q HN 0.560 nan 8.270 nan 0.000 0.426 125 L N 1.130 122.343 121.223 -0.016 0.000 2.056 125 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 125 L C 1.943 178.806 176.870 -0.012 0.000 1.078 125 L CA 1.874 56.705 54.840 -0.015 0.000 0.749 125 L CB -0.360 41.699 42.059 -0.000 0.000 0.901 125 L HN 0.193 nan 8.230 nan 0.000 0.433 126 E N -0.215 119.981 120.200 -0.006 0.000 2.106 126 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 126 E C 2.299 178.891 176.600 -0.013 0.000 0.984 126 E CA 1.567 57.964 56.400 -0.006 0.000 0.806 126 E CB -0.161 29.539 29.700 -0.001 0.000 0.750 126 E HN 0.582 nan 8.360 nan 0.000 0.458 127 I N 0.949 121.506 120.570 -0.022 0.000 2.286 127 I HA -0.099 4.070 4.170 -0.003 0.000 0.245 127 I C 2.533 178.633 176.117 -0.029 0.000 1.104 127 I CA 1.149 62.429 61.300 -0.033 0.000 1.397 127 I CB -0.673 37.301 38.000 -0.043 0.000 1.072 127 I HN 0.115 nan 8.210 nan 0.000 0.417 128 G N 0.430 109.209 108.800 -0.035 0.000 2.509 128 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.218 128 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.218 128 G C 1.485 176.376 174.900 -0.014 0.000 1.124 128 G CA 0.717 45.795 45.100 -0.037 0.000 0.776 128 G HN 0.517 nan 8.290 nan 0.000 0.547 129 G N -0.168 108.626 108.800 -0.010 0.000 3.088 129 G HA2 0.344 4.302 3.960 -0.003 0.000 0.217 129 G HA3 0.344 4.302 3.960 -0.003 0.000 0.217 129 G C 0.596 175.501 174.900 0.008 0.000 1.159 129 G CA -0.504 44.596 45.100 -0.000 0.000 0.760 129 G HN 0.337 nan 8.290 nan 0.000 0.550 130 L N 0.830 122.058 121.223 0.008 0.000 2.452 130 L HA 0.452 4.791 4.340 -0.003 0.000 0.267 130 L C 1.268 178.157 176.870 0.031 0.000 1.188 130 L CA -0.781 54.067 54.840 0.014 0.000 0.821 130 L CB 0.424 42.485 42.059 0.003 0.000 1.102 130 L HN 0.221 nan 8.230 nan 0.000 0.470 131 R N 1.521 122.042 120.500 0.036 0.000 2.296 131 R HA 0.468 4.806 4.340 -0.003 0.000 0.323 131 R C 0.915 177.256 176.300 0.069 0.000 1.067 131 R CA 0.279 56.407 56.100 0.048 0.000 0.946 131 R CB -0.314 30.011 30.300 0.042 0.000 0.991 131 R HN 0.973 nan 8.270 nan 0.000 0.448 132 G N 0.413 109.264 108.800 0.085 0.000 2.211 132 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.201 132 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.201 132 G C 0.015 175.015 174.900 0.167 0.000 0.997 132 G CA 0.019 45.193 45.100 0.123 0.000 0.652 132 G HN 1.163 nan 8.290 nan 0.000 0.500 133 V N 2.987 122.981 119.914 0.134 0.000 2.353 133 V HA 0.345 4.464 4.120 -0.003 0.000 0.264 133 V C 1.165 177.344 176.094 0.143 0.000 1.049 133 V CA -0.337 62.059 62.300 0.160 0.000 0.896 133 V CB 1.400 33.276 31.823 0.089 0.000 1.025 133 V HN 0.224 nan 8.190 nan 0.000 0.475 134 K N 3.968 124.476 120.400 0.179 0.000 2.418 134 K HA 0.188 4.507 4.320 -0.003 0.000 0.195 134 K C -0.109 176.644 176.600 0.255 0.000 1.035 134 K CA 0.625 57.011 56.287 0.166 0.000 1.003 134 K CB 0.091 32.668 32.500 0.129 0.000 0.793 134 K HN 0.554 nan 8.250 nan 0.000 0.494 135 F N -0.389 119.588 119.950 0.046 0.000 2.662 135 F HA 0.378 4.903 4.527 -0.003 0.000 0.319 135 F C -2.093 173.729 175.800 0.036 0.000 1.079 135 F CA -0.826 57.194 58.000 0.032 0.000 1.062 135 F CB 1.040 40.054 39.000 0.024 0.000 1.299 135 F HN -0.139 nan 8.300 nan 0.000 0.487 136 A N 6.075 128.520 122.820 -0.624 0.000 2.768 136 A HA 0.576 4.895 4.320 -0.003 0.000 0.298 136 A C -1.705 175.527 177.584 -0.587 0.000 1.159 136 A CA -0.621 51.144 52.037 -0.453 0.000 0.783 136 A CB 0.925 19.814 19.000 -0.183 0.000 1.333 136 A HN 0.441 nan 8.150 nan 0.000 0.412 137 K N 1.847 121.817 120.400 -0.716 0.000 2.221 137 K HA 0.654 4.972 4.320 -0.003 0.000 0.258 137 K C -1.666 174.803 176.600 -0.220 0.000 0.944 137 K CA -0.656 55.349 56.287 -0.471 0.000 0.823 137 K CB 1.821 34.032 32.500 -0.481 0.000 1.113 137 K HN 0.651 nan 8.250 nan 0.000 0.431 138 L N 2.128 123.244 121.223 -0.178 0.000 2.329 138 L HA 0.468 4.806 4.340 -0.003 0.000 0.279 138 L C -0.827 175.936 176.870 -0.179 0.000 1.014 138 L CA -0.011 54.734 54.840 -0.158 0.000 0.814 138 L CB 1.988 43.950 42.059 -0.162 0.000 1.257 138 L HN 0.512 nan 8.230 nan 0.000 0.424 139 T N 4.015 118.461 114.554 -0.179 0.000 2.791 139 T HA 0.427 4.776 4.350 -0.003 0.000 0.288 139 T C -0.684 173.823 174.700 -0.322 0.000 0.999 139 T CA -0.683 61.294 62.100 -0.204 0.000 0.952 139 T CB 0.805 69.604 68.868 -0.115 0.000 0.938 139 T HN 0.455 nan 8.240 nan 0.000 0.444 140 K N 2.152 122.246 120.400 -0.511 0.000 2.227 140 K HA 0.706 5.025 4.320 -0.003 0.000 0.280 140 K C -0.371 175.943 176.600 -0.477 0.000 1.041 140 K CA -0.640 55.109 56.287 -0.896 0.000 0.905 140 K CB 1.409 32.874 32.500 -1.725 0.000 1.068 140 K HN 0.616 nan 8.250 nan 0.000 0.470 141 A N 2.160 124.849 122.820 -0.218 0.000 2.318 141 A HA 0.522 4.840 4.320 -0.003 0.000 0.324 141 A C -0.010 177.677 177.584 0.170 0.000 1.170 141 A CA -0.561 51.473 52.037 -0.006 0.000 0.810 141 A CB 1.077 20.090 19.000 0.021 0.000 1.198 141 A HN 0.721 nan 8.150 nan 0.000 0.484 142 S N 0.527 116.315 115.700 0.146 0.000 3.597 142 S HA 0.634 5.103 4.470 -0.003 0.000 0.206 142 S C 0.535 175.197 174.600 0.103 0.000 0.948 142 S CA 0.481 58.791 58.200 0.183 0.000 0.863 142 S CB 0.128 63.448 63.200 0.200 0.000 1.015 142 S HN 1.770 nan 8.310 nan 0.000 0.616 143 S N 0.000 115.745 115.700 0.074 0.000 2.498 143 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 143 S CA 0.000 58.231 58.200 0.051 0.000 1.107 143 S CB 0.000 63.228 63.200 0.047 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517