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 3ldz_1_A DATA FIRST_RESID 4 DATA SEQUENCE FATNPFDQDV EKATSEMNTA EDWGLILDIC DKVGQSRTGP KDCLRSIMRR DATA SEQUENCE VNHKDPHVAM QALTLLGACV SNCGKIFHLE VCSRDFASEV SNVLNKGHPK DATA SEQUENCE VCEKLKALMV EWTDEFKNDP QLSLISAMIK NLKEQGVTFP 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.806 175.800 0.010 0.000 0.967 4 F CA 0.000 58.005 58.000 0.009 0.000 1.383 4 F CB 0.000 39.004 39.000 0.007 0.000 1.145 5 A N 3.055 125.444 122.820 -0.719 0.000 2.488 5 A HA 0.520 4.843 4.320 0.003 0.000 0.249 5 A C 0.538 177.997 177.584 -0.209 0.000 1.083 5 A CA 0.686 52.414 52.037 -0.516 0.000 0.768 5 A CB -0.493 18.140 19.000 -0.611 0.000 1.017 5 A HN 0.603 nan 8.150 nan 0.000 0.496 6 T N 1.059 115.538 114.554 -0.125 0.000 2.875 6 T HA 0.327 4.679 4.350 0.003 0.000 0.284 6 T C 0.100 174.775 174.700 -0.042 0.000 0.995 6 T CA -0.958 61.108 62.100 -0.058 0.000 1.060 6 T CB 0.852 69.701 68.868 -0.032 0.000 0.967 6 T HN 0.595 nan 8.240 nan 0.000 0.476 7 N N 3.681 122.379 118.700 -0.003 0.000 2.431 7 N HA 0.120 4.863 4.740 0.003 0.000 0.265 7 N C -1.237 174.296 175.510 0.038 0.000 1.184 7 N CA -2.019 51.059 53.050 0.046 0.000 0.943 7 N CB 1.171 39.709 38.487 0.085 0.000 1.080 7 N HN 0.426 nan 8.380 nan 0.000 0.477 8 P HA -0.069 nan 4.420 nan 0.000 0.228 8 P C 0.716 177.854 177.300 -0.270 0.000 1.151 8 P CA 0.986 63.995 63.100 -0.152 0.000 0.770 8 P CB 0.022 31.577 31.700 -0.242 0.000 0.786 9 F N 0.287 120.234 119.950 -0.005 0.000 2.619 9 F HA 0.026 4.554 4.527 0.001 0.000 0.293 9 F C 2.023 177.821 175.800 -0.003 0.000 1.119 9 F CA 0.477 58.476 58.000 -0.001 0.000 1.445 9 F CB -0.651 38.355 39.000 0.011 0.000 1.119 9 F HN -0.186 nan 8.300 nan 0.000 0.573 10 D N 0.452 120.935 120.400 0.138 0.000 2.157 10 D HA -0.273 4.369 4.640 0.003 0.000 0.191 10 D C 2.140 178.469 176.300 0.048 0.000 1.004 10 D CA 1.445 55.495 54.000 0.083 0.000 0.854 10 D CB -0.478 40.356 40.800 0.057 0.000 0.936 10 D HN 0.324 nan 8.370 nan 0.000 0.446 11 Q N 0.177 119.989 119.800 0.019 0.000 2.020 11 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 11 Q C 1.571 177.573 176.000 0.003 0.000 0.982 11 Q CA 1.506 57.310 55.803 0.003 0.000 0.838 11 Q CB 0.104 28.831 28.738 -0.018 0.000 0.899 11 Q HN 0.315 nan 8.270 nan 0.000 0.423 12 D N -0.371 120.030 120.400 0.003 0.000 2.144 12 D HA -0.130 4.512 4.640 0.003 0.000 0.199 12 D C 1.992 178.303 176.300 0.018 0.000 0.984 12 D CA 1.139 55.143 54.000 0.007 0.000 0.834 12 D CB 0.072 40.877 40.800 0.008 0.000 0.955 12 D HN 0.163 nan 8.370 nan 0.000 0.465 13 V N 1.259 121.203 119.914 0.050 0.000 2.427 13 V HA -0.216 3.906 4.120 0.003 0.000 0.248 13 V C 2.461 178.554 176.094 -0.003 0.000 1.051 13 V CA 1.603 63.923 62.300 0.033 0.000 1.048 13 V CB -0.432 31.436 31.823 0.075 0.000 0.666 13 V HN 0.162 nan 8.190 nan 0.000 0.456 14 E N 0.273 120.476 120.200 0.006 0.000 2.047 14 E HA -0.221 4.131 4.350 0.003 0.000 0.191 14 E C 2.263 178.845 176.600 -0.030 0.000 0.987 14 E CA 1.246 57.640 56.400 -0.010 0.000 0.799 14 E CB -0.018 29.687 29.700 0.008 0.000 0.752 14 E HN 0.563 nan 8.360 nan 0.000 0.449 15 K N 0.003 120.390 120.400 -0.022 0.000 2.057 15 K HA -0.076 4.246 4.320 0.003 0.000 0.206 15 K C 2.137 178.710 176.600 -0.044 0.000 1.050 15 K CA 0.994 57.265 56.287 -0.027 0.000 0.935 15 K CB -0.092 32.398 32.500 -0.016 0.000 0.715 15 K HN 0.116 nan 8.250 nan 0.000 0.439 16 A N 1.176 123.962 122.820 -0.057 0.000 2.015 16 A HA -0.110 4.212 4.320 0.003 0.000 0.219 16 A C 1.909 179.421 177.584 -0.120 0.000 1.163 16 A CA 1.889 53.871 52.037 -0.092 0.000 0.646 16 A CB -0.463 18.471 19.000 -0.110 0.000 0.806 16 A HN 0.435 nan 8.150 nan 0.000 0.448 17 T N -3.424 111.059 114.554 -0.117 0.000 3.228 17 T HA 0.367 4.719 4.350 0.003 0.000 0.278 17 T C 0.400 174.982 174.700 -0.197 0.000 1.014 17 T CA 0.410 62.410 62.100 -0.166 0.000 0.904 17 T CB -0.371 68.408 68.868 -0.148 0.000 1.110 17 T HN 0.204 nan 8.240 nan 0.000 0.541 18 S N 1.923 117.541 115.700 -0.136 0.000 2.558 18 S HA 0.010 4.482 4.470 0.003 0.000 0.288 18 S C 1.624 176.150 174.600 -0.124 0.000 1.318 18 S CA -0.069 58.067 58.200 -0.107 0.000 1.056 18 S CB 0.544 63.717 63.200 -0.044 0.000 0.853 18 S HN 0.679 nan 8.310 nan 0.000 0.505 19 E N 3.876 124.030 120.200 -0.078 0.000 2.268 19 E HA -0.145 4.208 4.350 0.003 0.000 0.195 19 E C 1.332 178.037 176.600 0.175 0.000 0.995 19 E CA 0.737 57.174 56.400 0.063 0.000 0.836 19 E CB -0.210 29.520 29.700 0.050 0.000 0.763 19 E HN 0.601 nan 8.360 nan 0.000 0.491 20 M N 1.266 120.916 119.600 0.084 0.000 2.394 20 M HA 0.054 4.536 4.480 0.003 0.000 0.264 20 M C 0.301 176.661 176.300 0.100 0.000 1.073 20 M CA 0.446 55.790 55.300 0.073 0.000 1.111 20 M CB -1.124 31.499 32.600 0.038 0.000 1.401 20 M HN -0.032 nan 8.290 nan 0.000 0.448 21 N N 1.182 119.957 118.700 0.125 0.000 2.441 21 N HA 0.006 4.748 4.740 0.003 0.000 0.251 21 N C 1.429 177.062 175.510 0.206 0.000 1.242 21 N CA 0.457 53.580 53.050 0.121 0.000 0.898 21 N CB 0.611 39.128 38.487 0.050 0.000 1.100 21 N HN 0.287 nan 8.380 nan 0.000 0.443 22 T N -1.434 113.194 114.554 0.124 0.000 2.904 22 T HA 0.277 4.629 4.350 0.003 0.000 0.267 22 T C 0.623 175.425 174.700 0.169 0.000 1.059 22 T CA 0.699 62.859 62.100 0.101 0.000 1.137 22 T CB 0.114 69.013 68.868 0.052 0.000 0.879 22 T HN 0.587 nan 8.240 nan 0.000 0.467 23 A N 1.286 124.207 122.820 0.168 0.000 2.599 23 A HA 0.574 4.896 4.320 0.003 0.000 0.290 23 A C -0.969 176.665 177.584 0.085 0.000 1.101 23 A CA -0.990 51.141 52.037 0.156 0.000 0.674 23 A CB 0.865 19.953 19.000 0.145 0.000 1.277 23 A HN 0.346 nan 8.150 nan 0.000 0.419 24 E N 1.287 121.509 120.200 0.038 0.000 2.452 24 E HA 0.008 4.360 4.350 0.003 0.000 0.261 24 E C -0.990 175.600 176.600 -0.017 0.000 0.987 24 E CA -0.016 56.348 56.400 -0.060 0.000 0.926 24 E CB 0.532 30.142 29.700 -0.150 0.000 0.934 24 E HN 0.468 nan 8.360 nan 0.000 0.452 25 D N 3.005 123.366 120.400 -0.064 0.000 2.336 25 D HA 0.012 4.654 4.640 0.003 0.000 0.249 25 D C -0.068 176.194 176.300 -0.063 0.000 1.213 25 D CA -0.362 53.638 54.000 0.000 0.000 0.870 25 D CB 0.060 40.855 40.800 -0.007 0.000 1.076 25 D HN 0.506 nan 8.370 nan 0.000 0.483 26 W N 2.776 124.077 121.300 0.002 0.000 2.436 26 W HA 0.058 4.720 4.660 0.004 0.000 0.284 26 W C 2.376 178.896 176.519 0.002 0.000 1.225 26 W CA 0.821 58.168 57.345 0.002 0.000 1.271 26 W CB -0.124 29.338 29.460 0.003 0.000 1.114 26 W HN 0.598 nan 8.180 nan 0.000 0.559 27 G N 0.146 109.052 108.800 0.177 0.000 2.418 27 G HA2 -0.232 3.730 3.960 0.003 0.000 0.217 27 G HA3 -0.232 3.730 3.960 0.003 0.000 0.217 27 G C 1.453 176.382 174.900 0.049 0.000 1.158 27 G CA 0.874 46.038 45.100 0.107 0.000 0.771 27 G HN 0.197 nan 8.290 nan 0.000 0.545 28 L N -0.017 121.212 121.223 0.010 0.000 2.217 28 L HA 0.115 4.457 4.340 0.003 0.000 0.211 28 L C 2.710 179.543 176.870 -0.061 0.000 1.107 28 L CA 0.192 55.018 54.840 -0.023 0.000 0.783 28 L CB -0.201 41.837 42.059 -0.035 0.000 0.919 28 L HN 0.211 nan 8.230 nan 0.000 0.442 29 I N -0.380 120.112 120.570 -0.131 0.000 2.163 29 I HA -0.290 3.882 4.170 0.003 0.000 0.240 29 I C 2.307 178.366 176.117 -0.097 0.000 1.081 29 I CA 1.296 62.457 61.300 -0.231 0.000 1.353 29 I CB -0.206 37.420 38.000 -0.623 0.000 1.054 29 I HN 0.164 nan 8.210 nan 0.000 0.407 30 L N 0.252 121.481 121.223 0.011 0.000 2.131 30 L HA -0.225 4.117 4.340 0.003 0.000 0.210 30 L C 1.957 178.845 176.870 0.031 0.000 1.092 30 L CA 1.114 55.988 54.840 0.056 0.000 0.759 30 L CB -0.717 41.411 42.059 0.115 0.000 0.903 30 L HN 0.274 nan 8.230 nan 0.000 0.435 31 D N 0.218 120.632 120.400 0.024 0.000 2.149 31 D HA -0.101 4.541 4.640 0.003 0.000 0.201 31 D C 2.268 178.592 176.300 0.040 0.000 0.972 31 D CA 1.042 55.056 54.000 0.023 0.000 0.835 31 D CB 0.022 40.830 40.800 0.013 0.000 0.966 31 D HN 0.265 nan 8.370 nan 0.000 0.476 32 I N 0.264 120.859 120.570 0.042 0.000 2.202 32 I HA -0.285 3.887 4.170 0.003 0.000 0.242 32 I C 2.277 178.452 176.117 0.097 0.000 1.091 32 I CA 0.669 62.037 61.300 0.114 0.000 1.368 32 I CB -0.098 37.943 38.000 0.068 0.000 1.058 32 I HN 0.081 nan 8.210 nan 0.000 0.410 33 C N 0.272 119.569 119.300 -0.006 0.000 2.413 33 C HA -0.208 4.254 4.460 0.003 0.000 0.276 33 C C 2.525 177.518 174.990 0.005 0.000 1.248 33 C CA 1.088 60.077 59.018 -0.048 0.000 1.742 33 C CB -1.054 26.647 27.740 -0.066 0.000 2.017 33 C HN 0.528 nan 8.230 nan 0.000 0.481 34 D N 0.318 120.736 120.400 0.029 0.000 2.117 34 D HA -0.132 4.510 4.640 0.003 0.000 0.197 34 D C 2.308 178.645 176.300 0.062 0.000 0.987 34 D CA 1.096 55.117 54.000 0.035 0.000 0.829 34 D CB -0.220 40.596 40.800 0.028 0.000 0.961 34 D HN 0.404 nan 8.370 nan 0.000 0.460 35 K N -0.160 120.303 120.400 0.105 0.000 2.097 35 K HA -0.098 4.224 4.320 0.003 0.000 0.206 35 K C 1.968 178.732 176.600 0.274 0.000 1.049 35 K CA 0.690 57.063 56.287 0.144 0.000 0.933 35 K CB -0.051 32.514 32.500 0.108 0.000 0.717 35 K HN 0.008 nan 8.250 nan 0.000 0.442 36 V N 0.684 120.782 119.914 0.306 0.000 2.282 36 V HA -0.230 3.892 4.120 0.003 0.000 0.249 36 V C 2.266 178.433 176.094 0.122 0.000 1.057 36 V CA 2.252 64.671 62.300 0.198 0.000 1.032 36 V CB -0.792 31.042 31.823 0.019 0.000 0.645 36 V HN 0.592 nan 8.190 nan 0.000 0.447 37 G N -1.623 107.221 108.800 0.073 0.000 2.679 37 G HA2 -0.138 3.824 3.960 0.003 0.000 0.212 37 G HA3 -0.138 3.824 3.960 0.003 0.000 0.212 37 G C 1.359 176.283 174.900 0.039 0.000 1.137 37 G CA 0.083 45.205 45.100 0.037 0.000 0.787 37 G HN 0.448 nan 8.290 nan 0.000 0.534 38 Q N 0.144 119.980 119.800 0.060 0.000 2.424 38 Q HA 0.104 4.446 4.340 0.003 0.000 0.204 38 Q C 1.001 177.027 176.000 0.042 0.000 0.933 38 Q CA 0.504 56.332 55.803 0.042 0.000 0.929 38 Q CB 0.559 29.318 28.738 0.035 0.000 1.037 38 Q HN 0.573 nan 8.270 nan 0.000 0.511 39 S N -1.628 114.110 115.700 0.063 0.000 2.564 39 S HA 0.533 5.005 4.470 0.003 0.000 0.274 39 S C 0.333 174.961 174.600 0.046 0.000 1.124 39 S CA -0.840 57.393 58.200 0.054 0.000 0.869 39 S CB 2.542 65.784 63.200 0.069 0.000 1.105 39 S HN -0.078 nan 8.310 nan 0.000 0.472 40 R N 1.437 121.953 120.500 0.026 0.000 2.091 40 R HA -0.078 4.264 4.340 0.003 0.000 0.238 40 R C 2.031 178.335 176.300 0.008 0.000 1.136 40 R CA 2.819 58.924 56.100 0.009 0.000 0.959 40 R CB -1.382 28.920 30.300 0.003 0.000 0.856 40 R HN 0.923 nan 8.270 nan 0.000 0.437 41 T N -3.775 110.796 114.554 0.029 0.000 3.081 41 T HA 0.218 4.570 4.350 0.003 0.000 0.250 41 T C 1.850 176.584 174.700 0.057 0.000 1.100 41 T CA 0.266 62.383 62.100 0.029 0.000 1.038 41 T CB 0.044 68.932 68.868 0.034 0.000 0.962 41 T HN 0.259 nan 8.240 nan 0.000 0.516 42 G N 3.068 111.933 108.800 0.108 0.000 2.553 42 G HA2 -0.167 3.795 3.960 0.003 0.000 0.218 42 G HA3 -0.167 3.795 3.960 0.003 0.000 0.218 42 G C -0.557 174.287 174.900 -0.092 0.000 1.195 42 G CA 1.013 46.208 45.100 0.160 0.000 0.779 42 G HN 0.444 nan 8.290 nan 0.000 0.577 43 P HA -0.107 nan 4.420 nan 0.000 0.215 43 P C 1.787 178.940 177.300 -0.244 0.000 1.163 43 P CA 1.832 64.881 63.100 -0.086 0.000 0.894 43 P CB -0.067 31.562 31.700 -0.119 0.000 0.791 44 K N -0.764 119.519 120.400 -0.195 0.000 2.057 44 K HA -0.143 4.179 4.320 0.003 0.000 0.206 44 K C 1.744 178.267 176.600 -0.127 0.000 1.050 44 K CA 1.495 57.677 56.287 -0.175 0.000 0.935 44 K CB -0.440 31.991 32.500 -0.114 0.000 0.715 44 K HN -0.045 nan 8.250 nan 0.000 0.439 45 D N 0.492 120.839 120.400 -0.088 0.000 2.092 45 D HA -0.205 4.437 4.640 0.003 0.000 0.193 45 D C 1.992 178.213 176.300 -0.132 0.000 0.994 45 D CA 1.082 55.076 54.000 -0.009 0.000 0.828 45 D CB -0.650 40.277 40.800 0.211 0.000 0.963 45 D HN 0.276 nan 8.370 nan 0.000 0.450 46 C N 0.404 119.375 119.300 -0.548 0.000 2.432 46 C HA -0.105 4.357 4.460 0.003 0.000 0.277 46 C C 2.741 177.645 174.990 -0.144 0.000 1.249 46 C CA 0.488 59.106 59.018 -0.667 0.000 1.725 46 C CB -1.214 25.904 27.740 -1.038 0.000 2.028 46 C HN 0.309 nan 8.230 nan 0.000 0.477 47 L N 1.472 122.658 121.223 -0.061 0.000 2.042 47 L HA -0.100 4.242 4.340 0.003 0.000 0.210 47 L C 2.735 179.629 176.870 0.041 0.000 1.076 47 L CA 1.940 56.789 54.840 0.016 0.000 0.749 47 L CB -0.872 41.028 42.059 -0.265 0.000 0.893 47 L HN 0.309 nan 8.230 nan 0.000 0.432 48 R N -1.138 119.362 120.500 -0.001 0.000 2.081 48 R HA -0.147 4.195 4.340 0.003 0.000 0.235 48 R C 2.529 178.859 176.300 0.051 0.000 1.131 48 R CA 1.444 57.562 56.100 0.030 0.000 0.960 48 R CB -0.662 29.646 30.300 0.013 0.000 0.856 48 R HN 0.493 nan 8.270 nan 0.000 0.436 49 S N 0.827 116.558 115.700 0.051 0.000 2.356 49 S HA -0.106 4.366 4.470 0.003 0.000 0.223 49 S C 1.985 176.629 174.600 0.073 0.000 1.032 49 S CA 1.017 59.261 58.200 0.074 0.000 1.005 49 S CB -0.136 63.133 63.200 0.115 0.000 0.867 49 S HN 0.188 nan 8.310 nan 0.000 0.449 50 I N 1.579 122.194 120.570 0.075 0.000 2.127 50 I HA -0.226 3.947 4.170 0.003 0.000 0.241 50 I C 2.471 178.650 176.117 0.104 0.000 1.075 50 I CA 1.277 62.630 61.300 0.088 0.000 1.334 50 I CB -0.358 37.713 38.000 0.118 0.000 1.040 50 I HN 0.342 nan 8.210 nan 0.000 0.405 51 M N 0.011 119.685 119.600 0.124 0.000 2.267 51 M HA -0.178 4.304 4.480 0.003 0.000 0.263 51 M C 2.246 178.592 176.300 0.076 0.000 1.063 51 M CA 1.562 56.930 55.300 0.113 0.000 1.090 51 M CB -1.357 31.317 32.600 0.124 0.000 1.392 51 M HN 0.234 nan 8.290 nan 0.000 0.422 52 R N -0.548 119.994 120.500 0.070 0.000 2.092 52 R HA -0.050 4.292 4.340 0.003 0.000 0.231 52 R C 2.260 178.609 176.300 0.082 0.000 1.119 52 R CA 0.792 56.930 56.100 0.063 0.000 0.970 52 R CB -0.122 30.213 30.300 0.058 0.000 0.864 52 R HN 0.302 nan 8.270 nan 0.000 0.440 53 R N 0.351 120.902 120.500 0.084 0.000 2.115 53 R HA -0.016 4.326 4.340 0.003 0.000 0.226 53 R C 2.202 178.551 176.300 0.083 0.000 1.100 53 R CA 0.723 56.875 56.100 0.087 0.000 0.980 53 R CB -0.682 29.639 30.300 0.034 0.000 0.875 53 R HN 0.096 nan 8.270 nan 0.000 0.445 54 V N 2.006 121.965 119.914 0.074 0.000 2.594 54 V HA -0.153 3.969 4.120 0.003 0.000 0.253 54 V C 1.574 177.710 176.094 0.071 0.000 1.069 54 V CA 1.356 63.698 62.300 0.069 0.000 1.082 54 V CB -0.464 31.409 31.823 0.082 0.000 0.680 54 V HN 0.320 nan 8.190 nan 0.000 0.469 55 N N -1.169 117.575 118.700 0.073 0.000 2.336 55 N HA 0.003 4.746 4.740 0.003 0.000 0.189 55 N C 0.566 176.118 175.510 0.071 0.000 1.113 55 N CA 0.035 53.119 53.050 0.056 0.000 0.858 55 N CB -0.026 38.479 38.487 0.031 0.000 0.970 55 N HN 0.623 nan 8.380 nan 0.000 0.471 56 H N 1.765 120.841 119.070 0.010 0.000 2.871 56 H HA -0.029 4.529 4.556 0.003 0.000 0.355 56 H C 1.669 177.004 175.328 0.012 0.000 1.092 56 H CA 0.533 56.585 56.048 0.008 0.000 1.420 56 H CB 0.988 30.750 29.762 -0.000 0.000 1.400 56 H HN 0.087 nan 8.280 nan 0.000 0.604 57 K N 2.183 122.543 120.400 -0.065 0.000 2.057 57 K HA -0.145 4.177 4.320 0.003 0.000 0.207 57 K C 0.308 177.003 176.600 0.159 0.000 1.049 57 K CA 1.410 57.714 56.287 0.029 0.000 0.931 57 K CB 0.054 32.519 32.500 -0.058 0.000 0.714 57 K HN 0.449 nan 8.250 nan 0.000 0.440 58 D N 2.077 122.698 120.400 0.368 0.000 2.358 58 D HA 0.087 4.729 4.640 0.003 0.000 0.258 58 D C -1.845 174.519 176.300 0.106 0.000 1.223 58 D CA -2.463 51.664 54.000 0.212 0.000 0.886 58 D CB 1.584 42.501 40.800 0.195 0.000 1.120 58 D HN -0.037 nan 8.370 nan 0.000 0.482 59 P HA -0.113 nan 4.420 nan 0.000 0.223 59 P C 0.954 178.244 177.300 -0.017 0.000 1.151 59 P CA 0.884 63.952 63.100 -0.053 0.000 0.787 59 P CB 0.119 31.638 31.700 -0.302 0.000 0.788 60 H N -0.172 118.842 119.070 -0.093 0.000 2.387 60 H HA -0.072 4.486 4.556 0.004 0.000 0.299 60 H C 1.520 176.795 175.328 -0.088 0.000 1.090 60 H CA 1.339 57.339 56.048 -0.080 0.000 1.332 60 H CB -0.787 28.933 29.762 -0.071 0.000 1.386 60 H HN -0.157 nan 8.280 nan 0.000 0.516 61 V N 0.561 120.326 119.914 -0.248 0.000 2.323 61 V HA -0.152 3.970 4.120 0.003 0.000 0.244 61 V C 2.781 178.758 176.094 -0.194 0.000 1.041 61 V CA 1.527 63.614 62.300 -0.356 0.000 1.025 61 V CB -1.282 30.185 31.823 -0.593 0.000 0.656 61 V HN 0.661 nan 8.190 nan 0.000 0.451 62 A N -0.460 122.313 122.820 -0.077 0.000 1.978 62 A HA -0.210 4.112 4.320 0.003 0.000 0.220 62 A C 2.214 179.786 177.584 -0.019 0.000 1.170 62 A CA 1.894 53.925 52.037 -0.010 0.000 0.636 62 A CB -0.437 18.586 19.000 0.038 0.000 0.810 62 A HN 0.404 nan 8.150 nan 0.000 0.448 63 M N -0.714 118.863 119.600 -0.037 0.000 2.200 63 M HA -0.113 4.369 4.480 0.003 0.000 0.265 63 M C 2.210 178.487 176.300 -0.038 0.000 1.066 63 M CA 1.348 56.638 55.300 -0.016 0.000 1.127 63 M CB -1.422 31.182 32.600 0.007 0.000 1.379 63 M HN 0.537 nan 8.290 nan 0.000 0.420 64 Q N -0.277 119.458 119.800 -0.109 0.000 2.084 64 Q HA -0.079 4.263 4.340 0.003 0.000 0.202 64 Q C 2.182 178.117 176.000 -0.109 0.000 0.978 64 Q CA 1.697 57.419 55.803 -0.135 0.000 0.844 64 Q CB -0.236 28.358 28.738 -0.239 0.000 0.898 64 Q HN 0.561 nan 8.270 nan 0.000 0.426 65 A N 0.681 123.453 122.820 -0.080 0.000 1.933 65 A HA -0.146 4.176 4.320 0.003 0.000 0.218 65 A C 2.004 179.598 177.584 0.016 0.000 1.175 65 A CA 1.058 53.075 52.037 -0.033 0.000 0.628 65 A CB -0.542 18.456 19.000 -0.004 0.000 0.814 65 A HN 0.290 nan 8.150 nan 0.000 0.444 66 L N -0.310 120.932 121.223 0.032 0.000 2.156 66 L HA -0.113 4.229 4.340 0.003 0.000 0.208 66 L C 2.977 179.892 176.870 0.075 0.000 1.095 66 L CA 1.639 56.527 54.840 0.080 0.000 0.770 66 L CB -0.576 41.523 42.059 0.066 0.000 0.914 66 L HN 0.660 nan 8.230 nan 0.000 0.439 67 T N -1.851 112.716 114.554 0.023 0.000 2.904 67 T HA -0.153 4.199 4.350 0.003 0.000 0.267 67 T C 1.831 176.478 174.700 -0.089 0.000 1.059 67 T CA 0.736 62.849 62.100 0.021 0.000 1.137 67 T CB -0.193 68.711 68.868 0.060 0.000 0.879 67 T HN 0.139 nan 8.240 nan 0.000 0.467 68 L N 0.613 121.749 121.223 -0.145 0.000 2.056 68 L HA 0.231 4.573 4.340 0.003 0.000 0.207 68 L C 2.266 179.074 176.870 -0.103 0.000 1.078 68 L CA 1.447 56.167 54.840 -0.200 0.000 0.749 68 L CB -1.231 40.727 42.059 -0.169 0.000 0.901 68 L HN 0.342 nan 8.230 nan 0.000 0.433 69 L N 0.032 121.273 121.223 0.030 0.000 2.012 69 L HA -0.051 4.291 4.340 0.003 0.000 0.210 69 L C 2.361 179.346 176.870 0.192 0.000 1.073 69 L CA 2.248 57.181 54.840 0.156 0.000 0.748 69 L CB -1.529 40.727 42.059 0.328 0.000 0.891 69 L HN 0.316 nan 8.230 nan 0.000 0.431 70 G N -1.222 107.736 108.800 0.263 0.000 2.440 70 G HA2 -0.263 3.699 3.960 0.003 0.000 0.218 70 G HA3 -0.263 3.699 3.960 0.003 0.000 0.218 70 G C 1.586 176.590 174.900 0.174 0.000 1.154 70 G CA 0.883 46.184 45.100 0.335 0.000 0.767 70 G HN 0.673 nan 8.290 nan 0.000 0.552 71 A N -0.205 122.647 122.820 0.054 0.000 1.930 71 A HA -0.036 4.286 4.320 0.003 0.000 0.217 71 A C 2.559 180.074 177.584 -0.114 0.000 1.175 71 A CA 1.711 53.757 52.037 0.015 0.000 0.627 71 A CB -0.876 18.039 19.000 -0.141 0.000 0.815 71 A HN 0.419 nan 8.150 nan 0.000 0.443 72 C N -1.370 117.746 119.300 -0.306 0.000 2.446 72 C HA -0.030 4.432 4.460 0.003 0.000 0.277 72 C C 2.730 177.357 174.990 -0.605 0.000 1.275 72 C CA 1.001 59.603 59.018 -0.693 0.000 1.727 72 C CB -1.097 25.861 27.740 -1.302 0.000 2.010 72 C HN 0.457 nan 8.230 nan 0.000 0.486 73 V N 0.177 119.911 119.914 -0.299 0.000 2.427 73 V HA -0.171 3.951 4.120 0.003 0.000 0.248 73 V C 2.531 178.707 176.094 0.137 0.000 1.051 73 V CA 2.169 64.448 62.300 -0.036 0.000 1.048 73 V CB -0.742 30.840 31.823 -0.401 0.000 0.666 73 V HN 0.534 nan 8.190 nan 0.000 0.456 74 S N 0.623 116.372 115.700 0.082 0.000 2.356 74 S HA -0.141 4.331 4.470 0.003 0.000 0.223 74 S C 1.769 176.418 174.600 0.083 0.000 1.032 74 S CA 1.637 59.908 58.200 0.119 0.000 1.005 74 S CB -0.272 63.008 63.200 0.133 0.000 0.867 74 S HN 0.663 nan 8.310 nan 0.000 0.449 75 N N -0.111 118.595 118.700 0.010 0.000 2.356 75 N HA 0.107 4.849 4.740 0.003 0.000 0.178 75 N C 1.096 176.567 175.510 -0.065 0.000 1.075 75 N CA 0.415 53.456 53.050 -0.014 0.000 0.889 75 N CB -0.151 38.336 38.487 -0.001 0.000 0.999 75 N HN 0.369 nan 8.380 nan 0.000 0.464 76 C N 0.587 119.803 119.300 -0.140 0.000 2.696 76 C HA 0.424 4.886 4.460 0.003 0.000 0.264 76 C C 1.538 176.420 174.990 -0.180 0.000 1.288 76 C CA -0.092 58.834 59.018 -0.153 0.000 1.717 76 C CB -1.126 26.489 27.740 -0.209 0.000 1.893 76 C HN 0.560 nan 8.230 nan 0.000 0.577 77 G N 0.991 109.634 108.800 -0.262 0.000 2.750 77 G HA2 -0.283 3.679 3.960 0.003 0.000 0.228 77 G HA3 -0.283 3.679 3.960 0.003 0.000 0.228 77 G C 0.711 175.135 174.900 -0.793 0.000 1.367 77 G CA 0.227 45.098 45.100 -0.383 0.000 0.871 77 G HN 0.302 nan 8.290 nan 0.000 0.560 78 K N -0.162 119.946 120.400 -0.487 0.000 2.127 78 K HA -0.208 4.114 4.320 0.003 0.000 0.208 78 K C 2.689 179.107 176.600 -0.304 0.000 1.047 78 K CA 2.417 58.489 56.287 -0.359 0.000 0.927 78 K CB -0.449 31.964 32.500 -0.145 0.000 0.716 78 K HN 0.658 nan 8.250 nan 0.000 0.450 79 I N -1.924 118.509 120.570 -0.229 0.000 2.194 79 I HA -0.250 3.922 4.170 0.003 0.000 0.246 79 I C 2.189 178.193 176.117 -0.187 0.000 1.093 79 I CA 1.456 62.657 61.300 -0.165 0.000 1.355 79 I CB -0.572 37.366 38.000 -0.104 0.000 1.046 79 I HN -0.003 nan 8.210 nan 0.000 0.413 80 F N 1.539 121.292 119.950 -0.328 0.000 2.187 80 F HA -0.100 4.430 4.527 0.005 0.000 0.295 80 F C 2.685 178.335 175.800 -0.250 0.000 1.091 80 F CA 1.491 59.318 58.000 -0.288 0.000 1.308 80 F CB -0.300 38.534 39.000 -0.277 0.000 1.030 80 F HN 0.019 nan 8.300 nan 0.000 0.487 81 H N 0.358 119.325 119.070 -0.172 0.000 2.353 81 H HA -0.165 4.393 4.556 0.004 0.000 0.298 81 H C 2.421 177.492 175.328 -0.429 0.000 1.103 81 H CA 1.759 57.581 56.048 -0.377 0.000 1.293 81 H CB -1.050 28.337 29.762 -0.624 0.000 1.372 81 H HN 0.303 nan 8.280 nan 0.000 0.501 82 L N 0.413 121.491 121.223 -0.241 0.000 2.131 82 L HA -0.137 4.205 4.340 0.003 0.000 0.210 82 L C 2.472 179.192 176.870 -0.250 0.000 1.092 82 L CA 1.005 55.710 54.840 -0.225 0.000 0.759 82 L CB -0.146 41.803 42.059 -0.184 0.000 0.903 82 L HN 0.159 nan 8.230 nan 0.000 0.435 83 E N -0.245 119.735 120.200 -0.365 0.000 2.072 83 E HA -0.150 4.202 4.350 0.003 0.000 0.191 83 E C 2.365 178.711 176.600 -0.423 0.000 0.985 83 E CA 0.944 57.091 56.400 -0.421 0.000 0.801 83 E CB -0.369 28.945 29.700 -0.643 0.000 0.750 83 E HN 0.229 nan 8.360 nan 0.000 0.452 84 V N 0.655 120.221 119.914 -0.579 0.000 2.594 84 V HA -0.186 3.936 4.120 0.003 0.000 0.253 84 V C 1.316 177.199 176.094 -0.352 0.000 1.069 84 V CA 0.914 62.765 62.300 -0.749 0.000 1.082 84 V CB -0.185 31.136 31.823 -0.837 0.000 0.680 84 V HN 0.220 nan 8.190 nan 0.000 0.469 85 C N 1.895 121.083 119.300 -0.186 0.000 2.700 85 C HA 0.517 4.979 4.460 0.003 0.000 0.529 85 C C 0.889 175.867 174.990 -0.020 0.000 1.093 85 C CA -0.371 58.619 59.018 -0.046 0.000 1.320 85 C CB -2.102 25.590 27.740 -0.080 0.000 1.478 85 C HN 0.642 nan 8.230 nan 0.000 0.598 86 S N 0.113 115.841 115.700 0.047 0.000 2.588 86 S HA 0.514 4.986 4.470 0.003 0.000 0.275 86 S C 0.422 175.089 174.600 0.112 0.000 1.130 86 S CA -0.885 57.348 58.200 0.054 0.000 0.855 86 S CB 1.177 64.389 63.200 0.019 0.000 1.116 86 S HN 0.487 nan 8.310 nan 0.000 0.472 87 R N 0.372 120.915 120.500 0.070 0.000 2.096 87 R HA -0.058 4.284 4.340 0.003 0.000 0.235 87 R C 0.943 177.285 176.300 0.070 0.000 1.127 87 R CA 1.738 57.877 56.100 0.064 0.000 0.968 87 R CB -0.463 29.859 30.300 0.037 0.000 0.861 87 R HN 0.661 nan 8.270 nan 0.000 0.440 88 D N 0.160 120.602 120.400 0.070 0.000 2.133 88 D HA -0.204 4.438 4.640 0.003 0.000 0.195 88 D C 1.490 177.854 176.300 0.106 0.000 0.997 88 D CA 1.192 55.233 54.000 0.068 0.000 0.840 88 D CB -0.204 40.629 40.800 0.055 0.000 0.947 88 D HN 0.134 nan 8.370 nan 0.000 0.452 89 F N 1.085 121.042 119.950 0.011 0.000 2.163 89 F HA -0.028 4.500 4.527 0.003 0.000 0.297 89 F C 2.239 178.077 175.800 0.064 0.000 1.094 89 F CA 1.294 59.319 58.000 0.040 0.000 1.290 89 F CB -0.062 38.965 39.000 0.045 0.000 1.017 89 F HN -0.070 nan 8.300 nan 0.000 0.483 90 A N -0.473 122.408 122.820 0.102 0.000 1.940 90 A HA -0.241 4.081 4.320 0.003 0.000 0.219 90 A C 2.322 179.875 177.584 -0.051 0.000 1.176 90 A CA 2.060 54.110 52.037 0.022 0.000 0.631 90 A CB -1.392 17.660 19.000 0.086 0.000 0.814 90 A HN 0.514 nan 8.150 nan 0.000 0.446 91 S N -0.640 115.040 115.700 -0.032 0.000 2.368 91 S HA -0.181 4.292 4.470 0.003 0.000 0.224 91 S C 1.878 176.434 174.600 -0.074 0.000 1.029 91 S CA 1.706 59.885 58.200 -0.035 0.000 0.988 91 S CB -0.316 62.878 63.200 -0.010 0.000 0.838 91 S HN 0.483 nan 8.310 nan 0.000 0.462 92 E N 0.577 120.706 120.200 -0.119 0.000 2.150 92 E HA 0.006 4.358 4.350 0.003 0.000 0.193 92 E C 1.917 178.383 176.600 -0.222 0.000 0.985 92 E CA 0.925 57.235 56.400 -0.150 0.000 0.814 92 E CB -0.430 29.185 29.700 -0.142 0.000 0.752 92 E HN 0.413 nan 8.360 nan 0.000 0.466 93 V N 0.365 120.077 119.914 -0.335 0.000 2.270 93 V HA -0.257 3.865 4.120 0.003 0.000 0.245 93 V C 2.324 178.346 176.094 -0.120 0.000 1.043 93 V CA 1.980 64.112 62.300 -0.281 0.000 1.014 93 V CB -0.699 30.929 31.823 -0.324 0.000 0.645 93 V HN 0.451 nan 8.190 nan 0.000 0.447 94 S N 0.758 116.411 115.700 -0.079 0.000 2.399 94 S HA -0.253 4.220 4.470 0.003 0.000 0.231 94 S C 1.773 176.351 174.600 -0.038 0.000 1.022 94 S CA 1.874 60.052 58.200 -0.036 0.000 0.983 94 S CB -0.848 62.342 63.200 -0.016 0.000 0.803 94 S HN 0.654 nan 8.310 nan 0.000 0.480 95 N N 1.296 119.967 118.700 -0.047 0.000 2.188 95 N HA -0.053 4.689 4.740 0.003 0.000 0.184 95 N C 1.495 176.986 175.510 -0.032 0.000 1.018 95 N CA 1.444 54.473 53.050 -0.035 0.000 0.858 95 N CB -0.422 38.046 38.487 -0.033 0.000 0.989 95 N HN 0.293 nan 8.380 nan 0.000 0.426 96 V N 0.653 120.540 119.914 -0.044 0.000 2.379 96 V HA -0.112 4.010 4.120 0.003 0.000 0.245 96 V C 2.239 178.315 176.094 -0.030 0.000 1.044 96 V CA 1.169 63.450 62.300 -0.031 0.000 1.036 96 V CB -0.497 31.304 31.823 -0.037 0.000 0.664 96 V HN 0.356 nan 8.190 nan 0.000 0.453 97 L N 0.191 121.389 121.223 -0.042 0.000 2.131 97 L HA -0.161 4.181 4.340 0.003 0.000 0.210 97 L C 2.195 179.040 176.870 -0.042 0.000 1.092 97 L CA 1.491 56.303 54.840 -0.048 0.000 0.759 97 L CB -0.655 41.372 42.059 -0.053 0.000 0.903 97 L HN 0.398 nan 8.230 nan 0.000 0.435 98 N N -0.122 118.559 118.700 -0.032 0.000 2.354 98 N HA -0.088 4.654 4.740 0.003 0.000 0.179 98 N C 1.554 177.050 175.510 -0.023 0.000 1.021 98 N CA 0.944 53.978 53.050 -0.027 0.000 0.887 98 N CB 0.136 38.611 38.487 -0.020 0.000 0.974 98 N HN 0.268 nan 8.380 nan 0.000 0.437 99 K N -0.679 119.711 120.400 -0.017 0.000 2.399 99 K HA 0.240 4.562 4.320 0.003 0.000 0.196 99 K C 0.931 177.533 176.600 0.003 0.000 1.103 99 K CA -0.065 56.218 56.287 -0.008 0.000 0.986 99 K CB 0.624 33.122 32.500 -0.004 0.000 0.952 99 K HN 0.038 nan 8.250 nan 0.000 0.541 100 G N 0.830 109.633 108.800 0.005 0.000 2.614 100 G HA2 -0.098 3.864 3.960 0.003 0.000 0.239 100 G HA3 -0.098 3.864 3.960 0.003 0.000 0.239 100 G C -0.688 174.232 174.900 0.034 0.000 1.240 100 G CA -0.163 44.956 45.100 0.033 0.000 0.842 100 G HN 0.222 nan 8.290 nan 0.000 0.584 101 H N 2.291 121.358 119.070 -0.005 0.000 2.897 101 H HA 0.043 4.600 4.556 0.003 0.000 0.347 101 H C -1.305 174.013 175.328 -0.017 0.000 1.068 101 H CA -1.078 54.967 56.048 -0.004 0.000 1.426 101 H CB 1.566 31.334 29.762 0.010 0.000 1.410 101 H HN 0.111 nan 8.280 nan 0.000 0.597 102 P HA -0.171 nan 4.420 nan 0.000 0.217 102 P C 1.453 178.745 177.300 -0.013 0.000 1.148 102 P CA 1.606 64.593 63.100 -0.189 0.000 0.828 102 P CB 0.156 31.706 31.700 -0.250 0.000 0.783 103 K N -0.158 120.366 120.400 0.207 0.000 2.057 103 K HA -0.098 4.224 4.320 0.003 0.000 0.207 103 K C 1.778 178.450 176.600 0.121 0.000 1.049 103 K CA 1.261 57.672 56.287 0.205 0.000 0.931 103 K CB -0.403 32.274 32.500 0.295 0.000 0.714 103 K HN -0.048 nan 8.250 nan 0.000 0.440 104 V N 0.779 120.782 119.914 0.149 0.000 2.307 104 V HA -0.296 3.826 4.120 0.003 0.000 0.245 104 V C 2.497 178.604 176.094 0.021 0.000 1.045 104 V CA 1.593 63.937 62.300 0.074 0.000 1.024 104 V CB -0.458 31.420 31.823 0.090 0.000 0.651 104 V HN 0.479 nan 8.190 nan 0.000 0.449 105 C N -0.254 119.045 119.300 -0.001 0.000 2.413 105 C HA -0.184 4.278 4.460 0.003 0.000 0.276 105 C C 2.732 177.667 174.990 -0.091 0.000 1.248 105 C CA 1.365 60.347 59.018 -0.060 0.000 1.742 105 C CB -0.903 26.786 27.740 -0.086 0.000 2.017 105 C HN 0.675 nan 8.230 nan 0.000 0.481 106 E N 1.056 121.215 120.200 -0.068 0.000 2.038 106 E HA -0.287 4.065 4.350 0.003 0.000 0.195 106 E C 2.135 178.695 176.600 -0.067 0.000 1.000 106 E CA 1.534 57.889 56.400 -0.075 0.000 0.803 106 E CB -0.063 29.613 29.700 -0.040 0.000 0.750 106 E HN 0.413 nan 8.360 nan 0.000 0.448 107 K N 0.700 121.078 120.400 -0.036 0.000 2.026 107 K HA -0.165 4.157 4.320 0.003 0.000 0.208 107 K C 2.103 178.663 176.600 -0.066 0.000 1.048 107 K CA 1.166 57.433 56.287 -0.033 0.000 0.929 107 K CB -0.760 31.741 32.500 0.001 0.000 0.713 107 K HN 0.173 nan 8.250 nan 0.000 0.439 108 L N 1.166 122.356 121.223 -0.055 0.000 2.012 108 L HA -0.149 4.193 4.340 0.003 0.000 0.210 108 L C 1.773 178.579 176.870 -0.108 0.000 1.073 108 L CA 1.975 56.775 54.840 -0.066 0.000 0.748 108 L CB -0.480 41.565 42.059 -0.024 0.000 0.891 108 L HN 0.137 nan 8.230 nan 0.000 0.431 109 K N -0.604 119.739 120.400 -0.096 0.000 2.147 109 K HA -0.060 4.262 4.320 0.003 0.000 0.205 109 K C 2.097 178.684 176.600 -0.020 0.000 1.049 109 K CA 1.198 57.454 56.287 -0.052 0.000 0.936 109 K CB -0.391 31.899 32.500 -0.349 0.000 0.722 109 K HN 0.502 nan 8.250 nan 0.000 0.446 110 A N 1.249 124.011 122.820 -0.097 0.000 1.877 110 A HA -0.141 4.181 4.320 0.003 0.000 0.216 110 A C 2.105 179.557 177.584 -0.220 0.000 1.186 110 A CA 1.237 53.210 52.037 -0.106 0.000 0.620 110 A CB -0.699 18.250 19.000 -0.085 0.000 0.822 110 A HN 0.162 nan 8.150 nan 0.000 0.443 111 L N -1.147 119.860 121.223 -0.360 0.000 2.043 111 L HA -0.276 4.066 4.340 0.003 0.000 0.212 111 L C 2.914 179.038 176.870 -1.244 0.000 1.075 111 L CA 1.869 56.236 54.840 -0.789 0.000 0.752 111 L CB -0.493 41.051 42.059 -0.858 0.000 0.891 111 L HN 0.445 nan 8.230 nan 0.000 0.432 112 M N -1.270 117.873 119.600 -0.763 0.000 2.108 112 M HA -0.212 4.271 4.480 0.003 0.000 0.261 112 M C 2.262 178.412 176.300 -0.250 0.000 1.066 112 M CA 1.450 56.501 55.300 -0.414 0.000 1.107 112 M CB -0.403 32.172 32.600 -0.043 0.000 1.356 112 M HN 0.075 nan 8.290 nan 0.000 0.406 113 V N 0.428 120.240 119.914 -0.169 0.000 2.343 113 V HA -0.247 3.875 4.120 0.003 0.000 0.247 113 V C 2.055 178.069 176.094 -0.134 0.000 1.051 113 V CA 1.891 64.129 62.300 -0.105 0.000 1.036 113 V CB -0.725 31.086 31.823 -0.021 0.000 0.654 113 V HN 0.487 nan 8.190 nan 0.000 0.451 114 E N -0.853 119.228 120.200 -0.198 0.000 2.077 114 E HA -0.229 4.123 4.350 0.003 0.000 0.193 114 E C 2.144 178.685 176.600 -0.098 0.000 0.989 114 E CA 1.666 57.984 56.400 -0.137 0.000 0.800 114 E CB -0.197 29.420 29.700 -0.139 0.000 0.746 114 E HN 0.666 nan 8.360 nan 0.000 0.452 115 W N 0.689 121.775 121.300 -0.357 0.000 2.381 115 W HA -0.128 4.535 4.660 0.005 0.000 0.301 115 W C 2.770 178.794 176.519 -0.826 0.000 1.205 115 W CA 1.560 58.414 57.345 -0.819 0.000 1.285 115 W CB -1.627 27.324 29.460 -0.847 0.000 1.133 115 W HN 0.176 nan 8.180 nan 0.000 0.521 116 T N -1.064 113.383 114.554 -0.178 0.000 2.788 116 T HA -0.262 4.090 4.350 0.003 0.000 0.268 116 T C 1.495 176.166 174.700 -0.047 0.000 1.044 116 T CA 2.089 64.145 62.100 -0.073 0.000 1.139 116 T CB -0.391 68.457 68.868 -0.034 0.000 0.867 116 T HN 0.056 nan 8.240 nan 0.000 0.454 117 D N 0.542 120.903 120.400 -0.065 0.000 2.117 117 D HA -0.110 4.532 4.640 0.003 0.000 0.197 117 D C 2.223 178.519 176.300 -0.008 0.000 0.987 117 D CA 1.293 55.278 54.000 -0.026 0.000 0.829 117 D CB -0.289 40.495 40.800 -0.026 0.000 0.961 117 D HN 0.644 nan 8.370 nan 0.000 0.460 118 E N -1.265 118.902 120.200 -0.056 0.000 2.106 118 E HA -0.142 4.210 4.350 0.003 0.000 0.192 118 E C 1.134 177.831 176.600 0.163 0.000 0.984 118 E CA 0.710 57.110 56.400 0.001 0.000 0.806 118 E CB -0.017 29.631 29.700 -0.085 0.000 0.750 118 E HN 0.341 nan 8.360 nan 0.000 0.458 119 F N 1.298 121.239 119.950 -0.015 0.000 2.789 119 F HA 0.100 4.630 4.527 0.005 0.000 0.300 119 F C 1.924 177.721 175.800 -0.006 0.000 1.132 119 F CA 0.407 58.388 58.000 -0.031 0.000 1.404 119 F CB -0.484 38.490 39.000 -0.043 0.000 1.114 119 F HN 0.057 nan 8.300 nan 0.000 0.584 120 K N 0.376 120.869 120.400 0.156 0.000 2.127 120 K HA -0.240 4.082 4.320 0.003 0.000 0.208 120 K C 0.963 177.607 176.600 0.072 0.000 1.047 120 K CA 2.096 58.438 56.287 0.090 0.000 0.927 120 K CB -0.449 32.082 32.500 0.053 0.000 0.716 120 K HN 0.134 nan 8.250 nan 0.000 0.450 121 N N 0.819 119.563 118.700 0.073 0.000 2.398 121 N HA -0.023 4.719 4.740 0.003 0.000 0.188 121 N C -0.670 174.864 175.510 0.039 0.000 1.122 121 N CA 0.384 53.464 53.050 0.049 0.000 0.866 121 N CB 0.239 38.752 38.487 0.044 0.000 0.970 121 N HN 0.294 nan 8.380 nan 0.000 0.462 122 D N 0.610 121.037 120.400 0.045 0.000 2.440 122 D HA 0.240 4.882 4.640 0.003 0.000 0.239 122 D C -1.882 174.422 176.300 0.006 0.000 1.084 122 D CA -1.988 52.019 54.000 0.011 0.000 0.843 122 D CB 2.254 43.041 40.800 -0.022 0.000 1.097 122 D HN -0.083 nan 8.370 nan 0.000 0.531 123 P HA -0.012 nan 4.420 nan 0.000 0.229 123 P C 0.861 178.153 177.300 -0.013 0.000 1.160 123 P CA 0.779 63.880 63.100 0.000 0.000 0.777 123 P CB 0.419 32.120 31.700 -0.000 0.000 0.814 124 Q N -0.812 118.966 119.800 -0.035 0.000 2.432 124 Q HA 0.119 4.461 4.340 0.003 0.000 0.205 124 Q C 1.124 177.075 176.000 -0.081 0.000 0.945 124 Q CA 0.567 56.337 55.803 -0.054 0.000 0.924 124 Q CB -0.069 28.630 28.738 -0.066 0.000 1.016 124 Q HN 0.331 nan 8.270 nan 0.000 0.503 125 L N 0.440 121.608 121.223 -0.092 0.000 2.965 125 L HA 0.156 4.498 4.340 0.003 0.000 0.254 125 L C 1.396 178.297 176.870 0.052 0.000 1.220 125 L CA -0.048 54.706 54.840 -0.142 0.000 1.023 125 L CB 0.268 42.065 42.059 -0.436 0.000 1.355 125 L HN 0.136 nan 8.230 nan 0.000 0.545 126 S N -0.914 114.817 115.700 0.051 0.000 2.522 126 S HA -0.058 4.414 4.470 0.003 0.000 0.227 126 S C 1.800 176.455 174.600 0.091 0.000 0.986 126 S CA 0.084 58.332 58.200 0.080 0.000 0.929 126 S CB 0.005 63.231 63.200 0.044 0.000 0.769 126 S HN 0.366 nan 8.310 nan 0.000 0.529 127 L N 1.406 122.684 121.223 0.092 0.000 2.079 127 L HA -0.079 4.263 4.340 0.003 0.000 0.210 127 L C 2.216 179.173 176.870 0.145 0.000 1.081 127 L CA 1.571 56.473 54.840 0.103 0.000 0.752 127 L CB -0.840 41.275 42.059 0.093 0.000 0.896 127 L HN 0.347 nan 8.230 nan 0.000 0.433 128 I N -0.233 120.465 120.570 0.213 0.000 2.226 128 I HA -0.252 3.920 4.170 0.003 0.000 0.245 128 I C 2.836 179.011 176.117 0.097 0.000 1.100 128 I CA 1.669 63.110 61.300 0.234 0.000 1.374 128 I CB -1.610 36.599 38.000 0.348 0.000 1.057 128 I HN 0.344 nan 8.210 nan 0.000 0.413 129 S N 1.665 117.407 115.700 0.070 0.000 2.382 129 S HA -0.080 4.392 4.470 0.003 0.000 0.228 129 S C 2.258 176.839 174.600 -0.032 0.000 1.027 129 S CA 1.003 59.198 58.200 -0.008 0.000 0.991 129 S CB -0.567 62.641 63.200 0.013 0.000 0.823 129 S HN 0.400 nan 8.310 nan 0.000 0.469 130 A N 1.968 124.794 122.820 0.010 0.000 1.898 130 A HA 0.128 4.450 4.320 0.003 0.000 0.216 130 A C 2.378 179.959 177.584 -0.005 0.000 1.181 130 A CA 1.568 53.608 52.037 0.005 0.000 0.620 130 A CB -0.751 18.265 19.000 0.028 0.000 0.819 130 A HN 0.585 nan 8.150 nan 0.000 0.442 131 M N -0.645 118.966 119.600 0.017 0.000 2.117 131 M HA -0.085 4.397 4.480 0.003 0.000 0.262 131 M C 2.083 178.344 176.300 -0.064 0.000 1.065 131 M CA 1.408 56.722 55.300 0.023 0.000 1.114 131 M CB -0.477 32.180 32.600 0.094 0.000 1.361 131 M HN 0.396 nan 8.290 nan 0.000 0.408 132 I N 0.057 120.501 120.570 -0.210 0.000 2.142 132 I HA -0.336 3.836 4.170 0.003 0.000 0.240 132 I C 2.557 178.458 176.117 -0.361 0.000 1.078 132 I CA 1.479 62.428 61.300 -0.585 0.000 1.343 132 I CB -0.526 37.034 38.000 -0.733 0.000 1.046 132 I HN 0.319 nan 8.210 nan 0.000 0.405 133 K N 1.070 121.358 120.400 -0.186 0.000 2.063 133 K HA -0.263 4.059 4.320 0.003 0.000 0.208 133 K C 2.064 178.643 176.600 -0.036 0.000 1.048 133 K CA 1.828 58.060 56.287 -0.091 0.000 0.928 133 K CB -0.227 32.240 32.500 -0.055 0.000 0.713 133 K HN 0.298 nan 8.250 nan 0.000 0.442 134 N N 0.609 119.297 118.700 -0.021 0.000 2.188 134 N HA -0.155 4.588 4.740 0.003 0.000 0.184 134 N C 1.855 177.390 175.510 0.042 0.000 1.018 134 N CA 1.047 54.104 53.050 0.012 0.000 0.858 134 N CB 0.019 38.517 38.487 0.018 0.000 0.989 134 N HN 0.197 nan 8.380 nan 0.000 0.426 135 L N 0.866 122.132 121.223 0.072 0.000 2.156 135 L HA -0.042 4.300 4.340 0.003 0.000 0.208 135 L C 2.468 179.455 176.870 0.195 0.000 1.095 135 L CA 0.819 55.761 54.840 0.169 0.000 0.770 135 L CB -0.147 42.117 42.059 0.340 0.000 0.914 135 L HN 0.049 nan 8.230 nan 0.000 0.439 136 K N -0.016 120.482 120.400 0.163 0.000 2.148 136 K HA -0.164 4.158 4.320 0.003 0.000 0.204 136 K C 1.933 178.578 176.600 0.076 0.000 1.050 136 K CA 1.126 57.497 56.287 0.141 0.000 0.942 136 K CB 0.016 32.566 32.500 0.084 0.000 0.724 136 K HN 0.342 nan 8.250 nan 0.000 0.446 137 E N 0.581 120.811 120.200 0.051 0.000 2.150 137 E HA -0.177 4.175 4.350 0.003 0.000 0.193 137 E C 1.470 178.090 176.600 0.034 0.000 0.985 137 E CA 0.845 57.265 56.400 0.033 0.000 0.814 137 E CB 0.140 29.854 29.700 0.023 0.000 0.752 137 E HN 0.319 nan 8.360 nan 0.000 0.466 138 Q N -0.756 119.070 119.800 0.043 0.000 2.415 138 Q HA 0.063 4.405 4.340 0.003 0.000 0.206 138 Q C 0.789 176.807 176.000 0.030 0.000 0.946 138 Q CA 0.378 56.201 55.803 0.034 0.000 0.951 138 Q CB 0.798 29.558 28.738 0.037 0.000 1.026 138 Q HN 0.399 nan 8.270 nan 0.000 0.510 139 G N 0.155 108.979 108.800 0.039 0.000 2.157 139 G HA2 -0.247 3.715 3.960 0.003 0.000 0.248 139 G HA3 -0.247 3.715 3.960 0.003 0.000 0.248 139 G C 0.182 175.098 174.900 0.027 0.000 0.979 139 G CA 0.019 45.136 45.100 0.029 0.000 0.650 139 G HN 0.225 nan 8.290 nan 0.000 0.529 140 V N 2.324 122.269 119.914 0.051 0.000 2.572 140 V HA 0.505 4.627 4.120 0.003 0.000 0.291 140 V C 1.145 177.257 176.094 0.030 0.000 1.039 140 V CA 0.552 62.853 62.300 0.002 0.000 1.055 140 V CB 1.101 32.924 31.823 -0.000 0.000 0.969 140 V HN 0.684 nan 8.190 nan 0.000 0.482 141 T N 1.959 116.453 114.554 -0.100 0.000 2.799 141 T HA 0.635 4.987 4.350 0.003 0.000 0.286 141 T C -0.740 173.831 174.700 -0.216 0.000 0.973 141 T CA -0.343 61.727 62.100 -0.050 0.000 1.035 141 T CB 0.589 69.428 68.868 -0.048 0.000 0.932 141 T HN 0.275 nan 8.240 nan 0.000 0.469 142 F N 3.076 123.010 119.950 -0.027 0.000 2.366 142 F HA 0.377 4.906 4.527 0.003 0.000 0.357 142 F C -1.687 174.091 175.800 -0.036 0.000 1.107 142 F CA -1.755 56.223 58.000 -0.036 0.000 1.208 142 F CB 0.252 39.230 39.000 -0.037 0.000 1.464 142 F HN 0.511 nan 8.300 nan 0.000 0.501 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.115 63.100 0.025 0.000 0.800 143 P CB 0.000 31.692 31.700 -0.014 0.000 0.726