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 1yku_1_A DATA FIRST_RESID 5 DATA SEQUENCE KCLLCRYLKE RQEKFISDWK KKVIIRERDP YKEEIIKNGE HLLSAFIMYL DATA SEQUENCE KEEISLQEIE ITSKKIARER IDAKVNIAEF IHNTNVAKIE IMNILTLLNP DATA SEQUENCE DLQQYQALVK KINQFFDHLI YYTVHSYYEQ KA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.576 176.600 -0.041 0.000 0.988 5 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 5 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 6 C N 0.182 119.456 119.300 -0.043 0.000 2.783 6 C HA 0.559 5.021 4.460 0.003 0.000 0.312 6 C C 1.570 176.554 174.990 -0.011 0.000 1.182 6 C CA -1.025 57.974 59.018 -0.032 0.000 1.432 6 C CB 0.868 28.577 27.740 -0.053 0.000 1.933 6 C HN 0.333 nan 8.230 nan 0.000 0.473 7 L N 1.634 122.864 121.223 0.011 0.000 2.217 7 L HA -0.030 4.312 4.340 0.003 0.000 0.211 7 L C 2.380 179.293 176.870 0.072 0.000 1.107 7 L CA 0.780 55.646 54.840 0.043 0.000 0.783 7 L CB -0.302 41.785 42.059 0.048 0.000 0.919 7 L HN 0.882 nan 8.230 nan 0.000 0.442 8 L N -0.419 120.829 121.223 0.041 0.000 2.017 8 L HA -0.241 4.101 4.340 0.003 0.000 0.208 8 L C 2.552 179.470 176.870 0.081 0.000 1.073 8 L CA 1.831 56.706 54.840 0.057 0.000 0.745 8 L CB -0.658 41.418 42.059 0.029 0.000 0.894 8 L HN 0.233 nan 8.230 nan 0.000 0.432 9 C N -0.206 119.099 119.300 0.008 0.000 2.413 9 C HA -0.140 4.322 4.460 0.003 0.000 0.276 9 C C 2.828 177.831 174.990 0.021 0.000 1.236 9 C CA 0.789 59.793 59.018 -0.022 0.000 1.735 9 C CB -1.088 26.604 27.740 -0.079 0.000 2.031 9 C HN 0.498 nan 8.230 nan 0.000 0.474 10 R N -0.624 119.899 120.500 0.037 0.000 2.081 10 R HA -0.135 4.207 4.340 0.003 0.000 0.235 10 R C 2.136 178.472 176.300 0.061 0.000 1.131 10 R CA 1.641 57.763 56.100 0.037 0.000 0.960 10 R CB -0.915 29.407 30.300 0.037 0.000 0.856 10 R HN 0.750 nan 8.270 nan 0.000 0.436 11 Y N 1.652 121.953 120.300 0.001 0.000 2.097 11 Y HA -0.215 4.336 4.550 0.003 0.000 0.282 11 Y C 2.253 178.161 175.900 0.013 0.000 1.152 11 Y CA 1.627 59.738 58.100 0.018 0.000 1.136 11 Y CB -0.349 38.130 38.460 0.032 0.000 0.975 11 Y HN -0.071 nan 8.280 nan 0.000 0.498 12 L N 0.112 121.478 121.223 0.238 0.000 2.046 12 L HA -0.224 4.118 4.340 0.003 0.000 0.208 12 L C 2.512 179.374 176.870 -0.014 0.000 1.077 12 L CA 1.794 56.690 54.840 0.094 0.000 0.747 12 L CB -0.544 41.534 42.059 0.032 0.000 0.896 12 L HN 0.152 nan 8.230 nan 0.000 0.432 13 K N 0.006 120.399 120.400 -0.012 0.000 2.032 13 K HA -0.205 4.117 4.320 0.003 0.000 0.209 13 K C 2.127 178.703 176.600 -0.041 0.000 1.048 13 K CA 1.293 57.564 56.287 -0.027 0.000 0.927 13 K CB 0.083 32.569 32.500 -0.023 0.000 0.712 13 K HN 0.053 nan 8.250 nan 0.000 0.441 14 E N 0.145 120.303 120.200 -0.069 0.000 2.107 14 E HA -0.066 4.286 4.350 0.003 0.000 0.191 14 E C 1.364 177.896 176.600 -0.114 0.000 0.982 14 E CA 0.900 57.243 56.400 -0.095 0.000 0.809 14 E CB 0.174 29.798 29.700 -0.128 0.000 0.756 14 E HN 0.177 nan 8.360 nan 0.000 0.459 15 R N 0.863 121.267 120.500 -0.160 0.000 2.427 15 R HA 0.055 4.397 4.340 0.003 0.000 0.262 15 R C 1.764 178.079 176.300 0.025 0.000 0.943 15 R CA 0.076 56.099 56.100 -0.129 0.000 1.081 15 R CB 0.257 30.370 30.300 -0.312 0.000 1.166 15 R HN 0.255 nan 8.270 nan 0.000 0.534 16 Q N 0.736 120.548 119.800 0.020 0.000 2.077 16 Q HA -0.178 4.164 4.340 0.003 0.000 0.206 16 Q C 1.323 177.396 176.000 0.122 0.000 0.989 16 Q CA 1.762 57.601 55.803 0.060 0.000 0.853 16 Q CB -0.306 28.443 28.738 0.018 0.000 0.907 16 Q HN 0.314 nan 8.270 nan 0.000 0.418 17 E N 0.517 120.768 120.200 0.087 0.000 2.077 17 E HA -0.209 4.143 4.350 0.003 0.000 0.193 17 E C 1.967 178.640 176.600 0.122 0.000 0.989 17 E CA 1.311 57.769 56.400 0.097 0.000 0.800 17 E CB -0.114 29.624 29.700 0.063 0.000 0.746 17 E HN 0.220 nan 8.360 nan 0.000 0.452 18 K N 1.148 121.614 120.400 0.110 0.000 2.057 18 K HA -0.170 4.152 4.320 0.003 0.000 0.207 18 K C 1.773 178.474 176.600 0.168 0.000 1.049 18 K CA 1.117 57.471 56.287 0.112 0.000 0.931 18 K CB -0.641 31.907 32.500 0.079 0.000 0.714 18 K HN 0.086 nan 8.250 nan 0.000 0.440 19 F N 0.707 120.700 119.950 0.072 0.000 2.095 19 F HA -0.168 4.361 4.527 0.003 0.000 0.298 19 F C 1.719 177.600 175.800 0.135 0.000 1.104 19 F CA 1.461 59.518 58.000 0.095 0.000 1.232 19 F CB -0.098 38.942 39.000 0.067 0.000 0.987 19 F HN -0.023 nan 8.300 nan 0.000 0.475 20 I N 0.427 121.216 120.570 0.366 0.000 2.315 20 I HA -0.249 3.923 4.170 0.003 0.000 0.248 20 I C 2.589 178.885 176.117 0.299 0.000 1.117 20 I CA 1.638 63.154 61.300 0.359 0.000 1.404 20 I CB -1.706 36.472 38.000 0.297 0.000 1.071 20 I HN 0.267 nan 8.210 nan 0.000 0.419 21 S N 0.726 116.534 115.700 0.181 0.000 2.359 21 S HA -0.270 4.202 4.470 0.003 0.000 0.224 21 S C 1.726 176.369 174.600 0.071 0.000 1.035 21 S CA 1.649 59.918 58.200 0.116 0.000 1.018 21 S CB -0.769 62.480 63.200 0.082 0.000 0.876 21 S HN 0.500 nan 8.310 nan 0.000 0.448 22 D N 0.362 120.783 120.400 0.035 0.000 2.117 22 D HA -0.165 4.477 4.640 0.003 0.000 0.197 22 D C 1.628 177.912 176.300 -0.027 0.000 0.987 22 D CA 1.215 55.201 54.000 -0.024 0.000 0.829 22 D CB -0.416 40.338 40.800 -0.077 0.000 0.961 22 D HN 0.575 nan 8.370 nan 0.000 0.460 23 W N 1.705 122.857 121.300 -0.247 0.000 2.355 23 W HA -0.126 4.538 4.660 0.006 0.000 0.309 23 W C 2.197 178.657 176.519 -0.098 0.000 1.206 23 W CA 1.764 58.975 57.345 -0.223 0.000 1.284 23 W CB -0.361 28.957 29.460 -0.237 0.000 1.145 23 W HN -0.124 nan 8.180 nan 0.000 0.502 24 K N 0.413 120.756 120.400 -0.095 0.000 2.211 24 K HA -0.213 4.109 4.320 0.003 0.000 0.204 24 K C 1.758 178.219 176.600 -0.232 0.000 1.047 24 K CA 1.476 57.599 56.287 -0.273 0.000 0.935 24 K CB -0.125 32.353 32.500 -0.035 0.000 0.728 24 K HN -0.041 nan 8.250 nan 0.000 0.452 25 K N 0.528 120.844 120.400 -0.141 0.000 2.432 25 K HA -0.055 4.267 4.320 0.003 0.000 0.196 25 K C 1.163 177.689 176.600 -0.123 0.000 1.038 25 K CA 0.983 57.206 56.287 -0.105 0.000 0.986 25 K CB 0.212 32.676 32.500 -0.060 0.000 0.782 25 K HN 0.223 nan 8.250 nan 0.000 0.485 26 K N 0.634 120.923 120.400 -0.185 0.000 2.373 26 K HA 0.090 4.412 4.320 0.003 0.000 0.200 26 K C 0.569 177.073 176.600 -0.160 0.000 1.054 26 K CA -0.044 56.155 56.287 -0.146 0.000 1.065 26 K CB 0.981 33.401 32.500 -0.133 0.000 0.886 26 K HN -0.026 nan 8.250 nan 0.000 0.546 27 V N -0.624 119.106 119.914 -0.307 0.000 2.997 27 V HA 0.422 4.543 4.120 0.003 0.000 0.311 27 V C 0.185 176.213 176.094 -0.110 0.000 1.066 27 V CA -1.030 61.098 62.300 -0.288 0.000 1.039 27 V CB 1.187 32.619 31.823 -0.653 0.000 1.081 27 V HN -0.009 nan 8.190 nan 0.000 0.467 28 I N 3.056 123.628 120.570 0.004 0.000 2.281 28 I HA 0.442 4.614 4.170 0.003 0.000 0.293 28 I C -0.440 175.661 176.117 -0.026 0.000 1.085 28 I CA 0.463 61.761 61.300 -0.003 0.000 1.257 28 I CB -0.123 37.890 38.000 0.022 0.000 1.430 28 I HN 0.456 nan 8.210 nan 0.000 0.489 29 I N 6.398 126.938 120.570 -0.050 0.000 2.534 29 I HA 0.384 4.556 4.170 0.003 0.000 0.286 29 I C -0.255 175.849 176.117 -0.021 0.000 1.094 29 I CA -0.617 60.663 61.300 -0.032 0.000 1.055 29 I CB 1.611 39.573 38.000 -0.065 0.000 1.225 29 I HN 0.481 nan 8.210 nan 0.000 0.435 30 R N 4.523 125.022 120.500 -0.001 0.000 2.486 30 R HA 0.326 4.668 4.340 0.003 0.000 0.286 30 R C 0.675 176.976 176.300 0.002 0.000 0.999 30 R CA -0.795 55.304 56.100 -0.003 0.000 0.993 30 R CB 1.645 31.946 30.300 0.003 0.000 1.084 30 R HN 0.529 nan 8.270 nan 0.000 0.487 31 E N 2.155 122.353 120.200 -0.003 0.000 2.204 31 E HA -0.211 4.141 4.350 0.003 0.000 0.195 31 E C 1.591 178.191 176.600 -0.002 0.000 0.990 31 E CA 1.243 57.642 56.400 -0.002 0.000 0.821 31 E CB 0.083 29.780 29.700 -0.005 0.000 0.750 31 E HN 0.492 nan 8.360 nan 0.000 0.477 32 R N 1.294 121.793 120.500 -0.000 0.000 2.316 32 R HA 0.024 4.366 4.340 0.003 0.000 0.202 32 R C 0.657 176.959 176.300 0.003 0.000 1.029 32 R CA 0.256 56.355 56.100 -0.002 0.000 1.018 32 R CB -0.135 30.166 30.300 0.000 0.000 0.888 32 R HN -0.147 nan 8.270 nan 0.000 0.471 33 D N 2.854 123.263 120.400 0.016 0.000 2.401 33 D HA 0.030 4.672 4.640 0.003 0.000 0.254 33 D C -1.307 174.997 176.300 0.007 0.000 1.192 33 D CA -1.971 52.051 54.000 0.037 0.000 0.885 33 D CB 1.543 42.381 40.800 0.064 0.000 1.147 33 D HN 0.052 nan 8.370 nan 0.000 0.478 34 P HA -0.126 nan 4.420 nan 0.000 0.225 34 P C 0.260 177.343 177.300 -0.363 0.000 1.148 34 P CA 0.954 63.936 63.100 -0.197 0.000 0.779 34 P CB 0.035 31.590 31.700 -0.242 0.000 0.780 35 Y N 0.153 120.477 120.300 0.040 0.000 2.720 35 Y HA 0.191 4.745 4.550 0.006 0.000 0.268 35 Y C 2.109 178.045 175.900 0.059 0.000 1.142 35 Y CA -0.662 57.467 58.100 0.050 0.000 1.193 35 Y CB 0.095 38.588 38.460 0.055 0.000 1.176 35 Y HN -0.073 nan 8.280 nan 0.000 0.542 36 K N -0.261 120.217 120.400 0.130 0.000 2.074 36 K HA -0.252 4.070 4.320 0.003 0.000 0.209 36 K C 0.839 177.510 176.600 0.118 0.000 1.048 36 K CA 2.292 58.642 56.287 0.104 0.000 0.926 36 K CB -0.089 32.443 32.500 0.053 0.000 0.713 36 K HN 0.267 nan 8.250 nan 0.000 0.444 37 E N 0.806 121.073 120.200 0.112 0.000 2.107 37 E HA -0.094 4.258 4.350 0.003 0.000 0.191 37 E C 2.020 178.714 176.600 0.155 0.000 0.982 37 E CA 0.872 57.340 56.400 0.115 0.000 0.809 37 E CB 0.011 29.762 29.700 0.086 0.000 0.756 37 E HN 0.298 nan 8.360 nan 0.000 0.459 38 E N 0.393 120.712 120.200 0.197 0.000 2.150 38 E HA -0.099 4.253 4.350 0.003 0.000 0.193 38 E C 2.010 178.730 176.600 0.200 0.000 0.985 38 E CA 0.548 57.071 56.400 0.206 0.000 0.814 38 E CB -0.126 29.729 29.700 0.257 0.000 0.752 38 E HN 0.346 nan 8.360 nan 0.000 0.466 39 I N 0.722 121.422 120.570 0.217 0.000 2.163 39 I HA -0.288 3.884 4.170 0.003 0.000 0.243 39 I C 2.018 178.337 176.117 0.337 0.000 1.085 39 I CA 0.749 62.203 61.300 0.257 0.000 1.347 39 I CB -0.242 37.892 38.000 0.223 0.000 1.044 39 I HN 0.098 nan 8.210 nan 0.000 0.408 40 I N 0.891 121.638 120.570 0.295 0.000 2.252 40 I HA -0.236 3.936 4.170 0.003 0.000 0.245 40 I C 2.412 178.689 176.117 0.267 0.000 1.102 40 I CA 1.636 63.147 61.300 0.351 0.000 1.385 40 I CB -1.262 36.887 38.000 0.249 0.000 1.064 40 I HN 0.247 nan 8.210 nan 0.000 0.414 41 K N 0.699 121.220 120.400 0.203 0.000 2.057 41 K HA -0.157 4.165 4.320 0.003 0.000 0.207 41 K C 1.875 178.581 176.600 0.177 0.000 1.049 41 K CA 1.254 57.640 56.287 0.166 0.000 0.931 41 K CB -0.183 32.400 32.500 0.138 0.000 0.714 41 K HN 0.301 nan 8.250 nan 0.000 0.440 42 N N 0.594 119.405 118.700 0.184 0.000 2.120 42 N HA -0.124 4.618 4.740 0.003 0.000 0.188 42 N C 1.945 177.528 175.510 0.122 0.000 1.024 42 N CA 1.483 54.631 53.050 0.164 0.000 0.852 42 N CB -0.679 37.903 38.487 0.158 0.000 1.003 42 N HN 0.327 nan 8.380 nan 0.000 0.424 43 G N 1.089 109.968 108.800 0.133 0.000 2.418 43 G HA2 -0.236 3.726 3.960 0.003 0.000 0.217 43 G HA3 -0.236 3.726 3.960 0.003 0.000 0.217 43 G C 1.482 176.335 174.900 -0.078 0.000 1.158 43 G CA 0.666 45.715 45.100 -0.084 0.000 0.771 43 G HN 0.369 nan 8.290 nan 0.000 0.545 44 E N -0.455 119.775 120.200 0.049 0.000 2.051 44 E HA -0.184 4.168 4.350 0.003 0.000 0.192 44 E C 2.267 178.933 176.600 0.110 0.000 0.991 44 E CA 1.127 57.570 56.400 0.072 0.000 0.799 44 E CB -0.221 29.545 29.700 0.111 0.000 0.748 44 E HN 0.534 nan 8.360 nan 0.000 0.449 45 H N 0.974 120.061 119.070 0.029 0.000 2.321 45 H HA -0.051 4.507 4.556 0.002 0.000 0.300 45 H C 1.900 177.251 175.328 0.038 0.000 1.087 45 H CA 1.445 57.513 56.048 0.032 0.000 1.319 45 H CB -0.351 29.435 29.762 0.040 0.000 1.379 45 H HN 0.084 nan 8.280 nan 0.000 0.501 46 L N -0.365 120.782 121.223 -0.127 0.000 2.217 46 L HA -0.099 4.243 4.340 0.003 0.000 0.211 46 L C 2.486 179.337 176.870 -0.033 0.000 1.107 46 L CA 0.609 55.372 54.840 -0.128 0.000 0.783 46 L CB -0.297 41.732 42.059 -0.051 0.000 0.919 46 L HN 0.251 nan 8.230 nan 0.000 0.442 47 L N -0.816 120.361 121.223 -0.076 0.000 2.056 47 L HA -0.162 4.180 4.340 0.003 0.000 0.207 47 L C 2.547 179.397 176.870 -0.033 0.000 1.078 47 L CA 1.743 56.510 54.840 -0.121 0.000 0.749 47 L CB -0.449 41.491 42.059 -0.199 0.000 0.901 47 L HN 0.065 nan 8.230 nan 0.000 0.433 48 S N -0.088 115.628 115.700 0.027 0.000 2.368 48 S HA -0.150 4.322 4.470 0.003 0.000 0.225 48 S C 2.090 176.724 174.600 0.057 0.000 1.030 48 S CA 1.121 59.355 58.200 0.056 0.000 0.999 48 S CB -0.624 62.647 63.200 0.118 0.000 0.844 48 S HN 0.678 nan 8.310 nan 0.000 0.459 49 A N 0.813 123.688 122.820 0.091 0.000 1.930 49 A HA -0.038 4.284 4.320 0.003 0.000 0.217 49 A C 1.885 179.478 177.584 0.016 0.000 1.175 49 A CA 1.252 53.356 52.037 0.111 0.000 0.627 49 A CB -0.833 18.238 19.000 0.119 0.000 0.815 49 A HN 0.536 nan 8.150 nan 0.000 0.443 50 F N 0.566 120.265 119.950 -0.418 0.000 2.134 50 F HA -0.176 4.354 4.527 0.004 0.000 0.299 50 F C 1.921 177.487 175.800 -0.390 0.000 1.097 50 F CA 1.875 59.312 58.000 -0.937 0.000 1.264 50 F CB -0.150 38.178 39.000 -1.120 0.000 1.001 50 F HN 0.180 nan 8.300 nan 0.000 0.479 51 I N 0.150 120.524 120.570 -0.327 0.000 2.226 51 I HA -0.360 3.812 4.170 0.003 0.000 0.245 51 I C 2.411 178.378 176.117 -0.251 0.000 1.100 51 I CA 1.593 62.706 61.300 -0.311 0.000 1.374 51 I CB -0.421 37.506 38.000 -0.121 0.000 1.057 51 I HN 0.228 nan 8.210 nan 0.000 0.413 52 M N -0.951 118.571 119.600 -0.130 0.000 2.159 52 M HA -0.246 4.236 4.480 0.003 0.000 0.263 52 M C 2.442 178.705 176.300 -0.062 0.000 1.063 52 M CA 1.850 57.111 55.300 -0.066 0.000 1.110 52 M CB -0.569 32.038 32.600 0.011 0.000 1.374 52 M HN 0.249 nan 8.290 nan 0.000 0.411 53 Y N 1.338 121.515 120.300 -0.205 0.000 2.200 53 Y HA -0.133 4.419 4.550 0.003 0.000 0.290 53 Y C 1.918 177.667 175.900 -0.251 0.000 1.137 53 Y CA 1.414 59.415 58.100 -0.165 0.000 1.163 53 Y CB -0.323 38.095 38.460 -0.069 0.000 0.988 53 Y HN 0.065 nan 8.280 nan 0.000 0.518 54 L N 0.036 120.959 121.223 -0.500 0.000 2.079 54 L HA -0.251 4.091 4.340 0.003 0.000 0.210 54 L C 1.968 178.620 176.870 -0.363 0.000 1.081 54 L CA 1.744 56.274 54.840 -0.516 0.000 0.752 54 L CB -0.464 41.267 42.059 -0.547 0.000 0.896 54 L HN 0.133 nan 8.230 nan 0.000 0.433 55 K N 0.103 120.337 120.400 -0.277 0.000 2.487 55 K HA -0.009 4.313 4.320 0.003 0.000 0.192 55 K C -0.027 176.471 176.600 -0.169 0.000 1.027 55 K CA 0.080 56.255 56.287 -0.186 0.000 1.054 55 K CB 0.137 32.557 32.500 -0.134 0.000 0.824 55 K HN 0.220 nan 8.250 nan 0.000 0.510 56 E N -0.291 119.772 120.200 -0.228 0.000 2.637 56 E HA -0.268 4.084 4.350 0.003 0.000 0.265 56 E C -0.057 176.489 176.600 -0.091 0.000 1.073 56 E CA 0.565 56.851 56.400 -0.189 0.000 0.778 56 E CB -1.374 28.223 29.700 -0.171 0.000 1.362 56 E HN 0.473 nan 8.360 nan 0.000 0.413 57 E N -0.188 119.975 120.200 -0.061 0.000 2.415 57 E HA 0.131 4.483 4.350 0.003 0.000 0.197 57 E C 1.086 177.699 176.600 0.021 0.000 1.007 57 E CA 0.727 57.114 56.400 -0.021 0.000 0.890 57 E CB 0.371 30.056 29.700 -0.025 0.000 0.891 57 E HN 0.483 nan 8.360 nan 0.000 0.496 58 I N -2.394 118.215 120.570 0.065 0.000 3.042 58 I HA 0.467 4.639 4.170 0.003 0.000 0.310 58 I C -0.223 176.006 176.117 0.188 0.000 1.117 58 I CA -1.229 60.137 61.300 0.111 0.000 1.003 58 I CB 2.142 40.218 38.000 0.127 0.000 1.228 58 I HN -0.240 nan 8.210 nan 0.000 0.443 59 S N 3.154 118.939 115.700 0.142 0.000 2.687 59 S HA 0.521 4.993 4.470 0.003 0.000 0.283 59 S C 0.786 175.437 174.600 0.086 0.000 1.170 59 S CA -0.887 57.405 58.200 0.153 0.000 1.008 59 S CB 1.662 64.903 63.200 0.069 0.000 1.026 59 S HN 0.784 nan 8.310 nan 0.000 0.541 60 L N 0.868 122.101 121.223 0.016 0.000 2.131 60 L HA -0.123 4.219 4.340 0.003 0.000 0.210 60 L C 3.021 179.883 176.870 -0.014 0.000 1.092 60 L CA 1.217 56.005 54.840 -0.087 0.000 0.759 60 L CB -0.530 41.447 42.059 -0.138 0.000 0.903 60 L HN 0.813 nan 8.230 nan 0.000 0.435 61 Q N 0.966 120.750 119.800 -0.027 0.000 2.234 61 Q HA -0.252 4.090 4.340 0.003 0.000 0.206 61 Q C 1.696 177.647 176.000 -0.082 0.000 0.980 61 Q CA 1.629 57.400 55.803 -0.053 0.000 0.869 61 Q CB -0.012 28.698 28.738 -0.046 0.000 0.912 61 Q HN 0.608 nan 8.270 nan 0.000 0.436 62 E N 0.187 120.358 120.200 -0.048 0.000 2.409 62 E HA -0.114 4.238 4.350 0.003 0.000 0.198 62 E C 1.846 178.411 176.600 -0.058 0.000 1.024 62 E CA 0.867 57.251 56.400 -0.027 0.000 0.861 62 E CB -0.151 29.562 29.700 0.022 0.000 0.788 62 E HN 0.600 nan 8.360 nan 0.000 0.521 63 I N -2.342 118.136 120.570 -0.154 0.000 3.793 63 I HA 0.094 4.266 4.170 0.003 0.000 0.315 63 I C 1.436 177.395 176.117 -0.264 0.000 1.275 63 I CA 0.234 61.399 61.300 -0.225 0.000 1.214 63 I CB 0.136 37.917 38.000 -0.364 0.000 1.018 63 I HN -0.137 nan 8.210 nan 0.000 0.439 64 E N 1.449 121.483 120.200 -0.276 0.000 2.110 64 E HA -0.198 4.154 4.350 0.003 0.000 0.193 64 E C 2.045 178.582 176.600 -0.104 0.000 0.988 64 E CA 1.325 57.574 56.400 -0.252 0.000 0.804 64 E CB -0.100 29.434 29.700 -0.277 0.000 0.745 64 E HN 0.546 nan 8.360 nan 0.000 0.458 65 I N 0.973 121.502 120.570 -0.068 0.000 2.286 65 I HA -0.242 3.930 4.170 0.003 0.000 0.248 65 I C 2.017 178.116 176.117 -0.029 0.000 1.115 65 I CA 1.563 62.847 61.300 -0.027 0.000 1.392 65 I CB -0.176 37.822 38.000 -0.004 0.000 1.065 65 I HN -0.006 nan 8.210 nan 0.000 0.418 66 T N -0.353 114.176 114.554 -0.041 0.000 2.821 66 T HA -0.110 4.242 4.350 0.003 0.000 0.267 66 T C 2.044 176.699 174.700 -0.076 0.000 1.046 66 T CA 1.597 63.675 62.100 -0.037 0.000 1.139 66 T CB -0.303 68.525 68.868 -0.066 0.000 0.871 66 T HN 0.339 nan 8.240 nan 0.000 0.454 67 S N 1.308 116.943 115.700 -0.109 0.000 2.370 67 S HA -0.104 4.368 4.470 0.003 0.000 0.226 67 S C 2.052 176.590 174.600 -0.103 0.000 1.033 67 S CA 1.110 59.237 58.200 -0.123 0.000 1.011 67 S CB -0.187 62.953 63.200 -0.101 0.000 0.852 67 S HN 0.525 nan 8.310 nan 0.000 0.457 68 K N 1.126 121.492 120.400 -0.056 0.000 2.097 68 K HA -0.073 4.249 4.320 0.003 0.000 0.205 68 K C 2.267 178.826 176.600 -0.069 0.000 1.050 68 K CA 0.983 57.245 56.287 -0.042 0.000 0.938 68 K CB -0.130 32.364 32.500 -0.011 0.000 0.718 68 K HN 0.264 nan 8.250 nan 0.000 0.442 69 K N 1.544 121.902 120.400 -0.070 0.000 2.026 69 K HA -0.144 4.178 4.320 0.003 0.000 0.208 69 K C 2.047 178.569 176.600 -0.129 0.000 1.048 69 K CA 1.296 57.530 56.287 -0.088 0.000 0.929 69 K CB -0.112 32.356 32.500 -0.054 0.000 0.713 69 K HN 0.025 nan 8.250 nan 0.000 0.439 70 I N 1.314 121.809 120.570 -0.125 0.000 2.163 70 I HA -0.298 3.874 4.170 0.003 0.000 0.243 70 I C 2.577 178.596 176.117 -0.163 0.000 1.085 70 I CA 1.369 62.577 61.300 -0.153 0.000 1.347 70 I CB -0.432 37.444 38.000 -0.206 0.000 1.044 70 I HN 0.304 nan 8.210 nan 0.000 0.408 71 A N 0.724 123.451 122.820 -0.156 0.000 1.908 71 A HA -0.289 4.033 4.320 0.003 0.000 0.218 71 A C 2.342 179.908 177.584 -0.029 0.000 1.181 71 A CA 2.209 54.217 52.037 -0.048 0.000 0.627 71 A CB -0.634 18.348 19.000 -0.030 0.000 0.818 71 A HN 0.345 nan 8.150 nan 0.000 0.445 72 R N 0.163 120.605 120.500 -0.097 0.000 2.081 72 R HA -0.136 4.206 4.340 0.003 0.000 0.235 72 R C 1.923 178.143 176.300 -0.134 0.000 1.131 72 R CA 2.082 58.112 56.100 -0.116 0.000 0.960 72 R CB -0.452 29.776 30.300 -0.121 0.000 0.856 72 R HN 0.688 nan 8.270 nan 0.000 0.436 73 E N -0.514 119.548 120.200 -0.231 0.000 2.072 73 E HA -0.140 4.212 4.350 0.003 0.000 0.191 73 E C 2.045 178.627 176.600 -0.031 0.000 0.985 73 E CA 0.876 57.057 56.400 -0.365 0.000 0.801 73 E CB 0.019 29.367 29.700 -0.586 0.000 0.750 73 E HN 0.169 nan 8.360 nan 0.000 0.452 74 R N 0.551 121.068 120.500 0.028 0.000 2.096 74 R HA -0.079 4.263 4.340 0.003 0.000 0.235 74 R C 2.309 178.750 176.300 0.235 0.000 1.127 74 R CA 0.887 57.075 56.100 0.146 0.000 0.968 74 R CB -0.697 29.685 30.300 0.137 0.000 0.861 74 R HN 0.294 nan 8.270 nan 0.000 0.440 75 I N 1.261 121.938 120.570 0.177 0.000 2.163 75 I HA -0.281 3.891 4.170 0.003 0.000 0.243 75 I C 1.526 177.684 176.117 0.068 0.000 1.085 75 I CA 1.522 62.851 61.300 0.049 0.000 1.347 75 I CB -0.329 37.563 38.000 -0.179 0.000 1.044 75 I HN 0.039 nan 8.210 nan 0.000 0.408 76 D N 0.917 121.368 120.400 0.085 0.000 2.219 76 D HA -0.103 4.539 4.640 0.003 0.000 0.205 76 D C 2.129 178.519 176.300 0.150 0.000 0.970 76 D CA 1.323 55.403 54.000 0.132 0.000 0.851 76 D CB -0.137 40.806 40.800 0.239 0.000 0.943 76 D HN 0.355 nan 8.370 nan 0.000 0.488 77 A N 0.457 123.385 122.820 0.179 0.000 2.168 77 A HA -0.075 4.247 4.320 0.003 0.000 0.215 77 A C 0.927 178.576 177.584 0.107 0.000 1.152 77 A CA 0.519 52.647 52.037 0.151 0.000 0.716 77 A CB -0.282 18.821 19.000 0.172 0.000 0.794 77 A HN 0.209 nan 8.150 nan 0.000 0.465 78 K N -1.396 119.071 120.400 0.112 0.000 3.129 78 K HA -0.143 4.179 4.320 0.003 0.000 0.273 78 K C 0.056 176.711 176.600 0.091 0.000 1.123 78 K CA 0.586 56.930 56.287 0.095 0.000 0.800 78 K CB -2.596 29.940 32.500 0.061 0.000 1.238 78 K HN 0.761 nan 8.250 nan 0.000 0.492 79 V N -1.930 118.046 119.914 0.104 0.000 2.973 79 V HA 0.402 4.524 4.120 0.003 0.000 0.314 79 V C 0.722 176.850 176.094 0.056 0.000 1.066 79 V CA -1.144 61.200 62.300 0.073 0.000 1.021 79 V CB 1.731 33.595 31.823 0.069 0.000 1.076 79 V HN 0.200 nan 8.190 nan 0.000 0.462 80 N N 1.218 119.932 118.700 0.023 0.000 2.440 80 N HA -0.004 4.738 4.740 0.003 0.000 0.265 80 N C 0.633 176.100 175.510 -0.072 0.000 1.239 80 N CA 0.047 53.086 53.050 -0.018 0.000 0.909 80 N CB 0.773 39.256 38.487 -0.007 0.000 1.066 80 N HN 0.882 nan 8.380 nan 0.000 0.474 81 I N 4.625 125.049 120.570 -0.244 0.000 2.700 81 I HA -0.154 4.018 4.170 0.003 0.000 0.261 81 I C 1.946 178.041 176.117 -0.036 0.000 1.219 81 I CA 0.981 62.087 61.300 -0.324 0.000 1.463 81 I CB -0.447 37.012 38.000 -0.902 0.000 1.092 81 I HN 0.673 nan 8.210 nan 0.000 0.452 82 A N -0.349 122.458 122.820 -0.022 0.000 2.067 82 A HA -0.184 4.138 4.320 0.003 0.000 0.219 82 A C 2.150 179.775 177.584 0.067 0.000 1.158 82 A CA 1.505 53.563 52.037 0.034 0.000 0.661 82 A CB -0.626 18.382 19.000 0.013 0.000 0.801 82 A HN 0.580 nan 8.150 nan 0.000 0.452 83 E N -1.098 119.145 120.200 0.072 0.000 2.110 83 E HA -0.182 4.170 4.350 0.003 0.000 0.193 83 E C 1.674 178.364 176.600 0.151 0.000 0.988 83 E CA 1.300 57.762 56.400 0.104 0.000 0.804 83 E CB -0.307 29.439 29.700 0.077 0.000 0.745 83 E HN 0.795 nan 8.360 nan 0.000 0.458 84 F N 1.712 121.690 119.950 0.047 0.000 2.126 84 F HA -0.205 4.322 4.527 0.001 0.000 0.299 84 F C 1.902 177.756 175.800 0.090 0.000 1.096 84 F CA 1.347 59.389 58.000 0.070 0.000 1.255 84 F CB -0.174 38.845 39.000 0.032 0.000 0.997 84 F HN -0.106 nan 8.300 nan 0.000 0.479 85 I N 0.003 120.403 120.570 -0.284 0.000 2.179 85 I HA -0.336 3.836 4.170 0.003 0.000 0.242 85 I C 2.564 178.564 176.117 -0.196 0.000 1.088 85 I CA 1.928 63.030 61.300 -0.329 0.000 1.357 85 I CB -0.939 37.032 38.000 -0.050 0.000 1.051 85 I HN 0.281 nan 8.210 nan 0.000 0.409 86 H N 1.787 120.779 119.070 -0.130 0.000 2.319 86 H HA -0.183 4.374 4.556 0.001 0.000 0.299 86 H C 1.987 177.268 175.328 -0.078 0.000 1.092 86 H CA 2.194 58.190 56.048 -0.087 0.000 1.302 86 H CB -0.128 29.599 29.762 -0.058 0.000 1.373 86 H HN 0.221 nan 8.280 nan 0.000 0.497 87 N N -0.618 117.960 118.700 -0.203 0.000 2.188 87 N HA -0.098 4.644 4.740 0.003 0.000 0.184 87 N C 1.812 177.356 175.510 0.057 0.000 1.018 87 N CA 1.602 54.571 53.050 -0.136 0.000 0.858 87 N CB -0.558 37.952 38.487 0.037 0.000 0.989 87 N HN 0.432 nan 8.380 nan 0.000 0.426 88 T N 1.371 115.847 114.554 -0.130 0.000 2.777 88 T HA -0.028 4.324 4.350 0.003 0.000 0.266 88 T C 1.521 176.142 174.700 -0.132 0.000 1.040 88 T CA 0.875 62.926 62.100 -0.081 0.000 1.141 88 T CB -0.182 68.492 68.868 -0.323 0.000 0.868 88 T HN 0.219 nan 8.240 nan 0.000 0.444 89 N N 1.029 119.604 118.700 -0.207 0.000 2.223 89 N HA -0.049 4.693 4.740 0.003 0.000 0.185 89 N C 1.885 177.266 175.510 -0.215 0.000 1.016 89 N CA 0.525 53.437 53.050 -0.230 0.000 0.863 89 N CB -0.685 37.704 38.487 -0.164 0.000 0.983 89 N HN 0.198 nan 8.380 nan 0.000 0.429 90 V N 1.359 121.157 119.914 -0.193 0.000 2.332 90 V HA -0.227 3.895 4.120 0.003 0.000 0.248 90 V C 2.377 178.472 176.094 0.001 0.000 1.055 90 V CA 1.864 64.097 62.300 -0.111 0.000 1.038 90 V CB -0.949 30.790 31.823 -0.140 0.000 0.651 90 V HN 0.307 nan 8.190 nan 0.000 0.450 91 A N -0.358 122.509 122.820 0.080 0.000 1.877 91 A HA -0.267 4.055 4.320 0.003 0.000 0.216 91 A C 2.353 179.848 177.584 -0.149 0.000 1.186 91 A CA 2.197 54.259 52.037 0.041 0.000 0.620 91 A CB -0.508 18.473 19.000 -0.032 0.000 0.822 91 A HN 0.519 nan 8.150 nan 0.000 0.443 92 K N -0.312 119.756 120.400 -0.552 0.000 2.026 92 K HA -0.116 4.206 4.320 0.003 0.000 0.208 92 K C 1.848 178.242 176.600 -0.343 0.000 1.048 92 K CA 1.685 57.466 56.287 -0.842 0.000 0.929 92 K CB -0.336 31.487 32.500 -1.128 0.000 0.713 92 K HN 0.503 nan 8.250 nan 0.000 0.439 93 I N 0.911 121.348 120.570 -0.222 0.000 2.208 93 I HA -0.250 3.922 4.170 0.003 0.000 0.245 93 I C 2.425 178.510 176.117 -0.054 0.000 1.097 93 I CA 1.276 62.509 61.300 -0.112 0.000 1.363 93 I CB -0.233 37.714 38.000 -0.088 0.000 1.051 93 I HN 0.274 nan 8.210 nan 0.000 0.413 94 E N 1.447 121.631 120.200 -0.027 0.000 2.106 94 E HA -0.161 4.191 4.350 0.003 0.000 0.192 94 E C 2.033 178.709 176.600 0.126 0.000 0.984 94 E CA 1.338 57.760 56.400 0.037 0.000 0.806 94 E CB -0.243 29.438 29.700 -0.032 0.000 0.750 94 E HN 0.442 nan 8.360 nan 0.000 0.458 95 I N -0.035 120.613 120.570 0.130 0.000 2.208 95 I HA -0.289 3.883 4.170 0.003 0.000 0.245 95 I C 2.224 178.356 176.117 0.026 0.000 1.097 95 I CA 0.929 62.267 61.300 0.064 0.000 1.363 95 I CB -0.282 37.661 38.000 -0.094 0.000 1.051 95 I HN 0.215 nan 8.210 nan 0.000 0.413 96 M N 0.141 119.737 119.600 -0.006 0.000 2.159 96 M HA -0.177 4.305 4.480 0.003 0.000 0.263 96 M C 2.003 178.329 176.300 0.043 0.000 1.063 96 M CA 1.639 56.949 55.300 0.016 0.000 1.110 96 M CB -1.448 31.152 32.600 0.000 0.000 1.374 96 M HN 0.279 nan 8.290 nan 0.000 0.411 97 N N 0.714 119.429 118.700 0.025 0.000 2.120 97 N HA -0.063 4.679 4.740 0.003 0.000 0.188 97 N C 1.821 177.328 175.510 -0.006 0.000 1.024 97 N CA 1.225 54.286 53.050 0.018 0.000 0.852 97 N CB -0.368 38.125 38.487 0.010 0.000 1.003 97 N HN 0.391 nan 8.380 nan 0.000 0.424 98 I N 0.378 120.932 120.570 -0.027 0.000 2.252 98 I HA -0.218 3.954 4.170 0.003 0.000 0.245 98 I C 2.167 178.212 176.117 -0.120 0.000 1.102 98 I CA 0.516 61.726 61.300 -0.150 0.000 1.385 98 I CB -0.162 37.706 38.000 -0.220 0.000 1.064 98 I HN 0.058 nan 8.210 nan 0.000 0.414 99 L N 0.434 121.644 121.223 -0.022 0.000 2.042 99 L HA -0.207 4.135 4.340 0.003 0.000 0.210 99 L C 2.457 179.390 176.870 0.105 0.000 1.076 99 L CA 2.149 57.014 54.840 0.042 0.000 0.749 99 L CB -0.986 41.114 42.059 0.068 0.000 0.893 99 L HN 0.167 nan 8.230 nan 0.000 0.432 100 T N -0.106 114.520 114.554 0.121 0.000 2.746 100 T HA -0.167 4.185 4.350 0.003 0.000 0.267 100 T C 1.973 176.682 174.700 0.015 0.000 1.039 100 T CA 1.793 63.946 62.100 0.089 0.000 1.142 100 T CB -0.308 68.598 68.868 0.063 0.000 0.866 100 T HN 0.303 nan 8.240 nan 0.000 0.444 101 L N 0.378 121.593 121.223 -0.014 0.000 2.141 101 L HA 0.054 4.396 4.340 0.003 0.000 0.209 101 L C 2.270 179.121 176.870 -0.032 0.000 1.094 101 L CA 0.906 55.727 54.840 -0.032 0.000 0.763 101 L CB -0.498 41.529 42.059 -0.054 0.000 0.908 101 L HN 0.273 nan 8.230 nan 0.000 0.437 102 L N -0.320 120.876 121.223 -0.045 0.000 2.456 102 L HA -0.123 4.219 4.340 0.003 0.000 0.224 102 L C 0.638 177.513 176.870 0.007 0.000 1.148 102 L CA 0.250 55.075 54.840 -0.024 0.000 0.825 102 L CB -0.549 41.487 42.059 -0.037 0.000 0.937 102 L HN 0.450 nan 8.230 nan 0.000 0.450 103 N N -0.679 118.028 118.700 0.011 0.000 2.756 103 N HA -0.108 4.634 4.740 0.003 0.000 0.248 103 N C -1.984 173.537 175.510 0.019 0.000 1.062 103 N CA 0.174 53.226 53.050 0.003 0.000 0.696 103 N CB -0.678 37.808 38.487 -0.003 0.000 0.946 103 N HN 0.249 nan 8.380 nan 0.000 0.548 104 P HA 0.206 nan 4.420 nan 0.000 0.274 104 P C -0.184 177.144 177.300 0.046 0.000 1.246 104 P CA -0.178 62.961 63.100 0.065 0.000 0.795 104 P CB 0.460 32.233 31.700 0.121 0.000 1.006 105 D N 0.032 120.458 120.400 0.042 0.000 2.377 105 D HA -0.031 4.611 4.640 0.003 0.000 0.245 105 D C 1.195 177.531 176.300 0.059 0.000 1.196 105 D CA -0.602 53.414 54.000 0.028 0.000 0.962 105 D CB 0.097 40.908 40.800 0.019 0.000 1.127 105 D HN 0.124 nan 8.370 nan 0.000 0.471 106 L N -0.174 121.072 121.223 0.038 0.000 2.042 106 L HA -0.207 4.135 4.340 0.003 0.000 0.210 106 L C 2.376 179.312 176.870 0.110 0.000 1.076 106 L CA 2.056 56.937 54.840 0.069 0.000 0.749 106 L CB -1.046 41.033 42.059 0.033 0.000 0.893 106 L HN 0.705 nan 8.230 nan 0.000 0.432 107 Q N -1.178 118.662 119.800 0.067 0.000 2.061 107 Q HA -0.314 4.028 4.340 0.003 0.000 0.204 107 Q C 2.310 178.344 176.000 0.058 0.000 0.984 107 Q CA 2.166 58.001 55.803 0.053 0.000 0.846 107 Q CB -0.172 28.583 28.738 0.029 0.000 0.902 107 Q HN 0.641 nan 8.270 nan 0.000 0.421 108 Q N -0.650 119.188 119.800 0.063 0.000 2.079 108 Q HA -0.206 4.136 4.340 0.003 0.000 0.200 108 Q C 1.703 177.746 176.000 0.072 0.000 0.974 108 Q CA 1.767 57.600 55.803 0.050 0.000 0.840 108 Q CB -0.571 28.195 28.738 0.046 0.000 0.898 108 Q HN 0.579 nan 8.270 nan 0.000 0.430 109 Y N 0.771 121.072 120.300 0.001 0.000 2.128 109 Y HA -0.263 4.288 4.550 0.003 0.000 0.284 109 Y C 2.067 177.976 175.900 0.015 0.000 1.154 109 Y CA 2.353 60.457 58.100 0.008 0.000 1.149 109 Y CB -0.138 38.326 38.460 0.006 0.000 0.976 109 Y HN 0.245 nan 8.280 nan 0.000 0.505 110 Q N -0.429 119.434 119.800 0.106 0.000 2.084 110 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 110 Q C 2.511 178.490 176.000 -0.036 0.000 0.978 110 Q CA 1.481 57.300 55.803 0.028 0.000 0.844 110 Q CB -0.410 28.372 28.738 0.074 0.000 0.898 110 Q HN 0.613 nan 8.270 nan 0.000 0.426 111 A N 0.696 123.501 122.820 -0.025 0.000 1.902 111 A HA -0.141 4.181 4.320 0.003 0.000 0.217 111 A C 2.040 179.587 177.584 -0.062 0.000 1.181 111 A CA 1.080 53.094 52.037 -0.037 0.000 0.623 111 A CB -0.543 18.437 19.000 -0.034 0.000 0.818 111 A HN 0.273 nan 8.150 nan 0.000 0.443 112 L N -0.818 120.351 121.223 -0.089 0.000 2.109 112 L HA -0.101 4.241 4.340 0.003 0.000 0.207 112 L C 2.503 179.323 176.870 -0.085 0.000 1.086 112 L CA 0.650 55.435 54.840 -0.091 0.000 0.760 112 L CB -0.440 41.562 42.059 -0.095 0.000 0.910 112 L HN 0.222 nan 8.230 nan 0.000 0.437 113 V N 0.376 120.170 119.914 -0.200 0.000 2.332 113 V HA -0.366 3.756 4.120 0.003 0.000 0.248 113 V C 2.596 178.685 176.094 -0.009 0.000 1.055 113 V CA 2.101 64.305 62.300 -0.161 0.000 1.038 113 V CB -0.515 31.139 31.823 -0.282 0.000 0.651 113 V HN 0.445 nan 8.190 nan 0.000 0.450 114 K N 0.085 120.483 120.400 -0.003 0.000 2.032 114 K HA -0.238 4.084 4.320 0.003 0.000 0.209 114 K C 2.229 178.901 176.600 0.120 0.000 1.048 114 K CA 1.791 58.108 56.287 0.050 0.000 0.927 114 K CB -0.148 32.368 32.500 0.028 0.000 0.712 114 K HN 0.406 nan 8.250 nan 0.000 0.441 115 K N 0.273 120.739 120.400 0.110 0.000 2.057 115 K HA -0.095 4.227 4.320 0.003 0.000 0.206 115 K C 2.132 178.976 176.600 0.407 0.000 1.050 115 K CA 1.538 57.960 56.287 0.225 0.000 0.935 115 K CB -0.141 32.361 32.500 0.003 0.000 0.715 115 K HN 0.174 nan 8.250 nan 0.000 0.439 116 I N 1.687 122.466 120.570 0.350 0.000 2.179 116 I HA -0.318 3.853 4.170 0.003 0.000 0.242 116 I C 1.866 178.285 176.117 0.504 0.000 1.088 116 I CA 1.124 62.742 61.300 0.529 0.000 1.357 116 I CB -0.336 37.879 38.000 0.358 0.000 1.051 116 I HN 0.177 nan 8.210 nan 0.000 0.409 117 N N 0.600 119.484 118.700 0.307 0.000 2.084 117 N HA -0.200 4.542 4.740 0.003 0.000 0.190 117 N C 1.860 177.526 175.510 0.261 0.000 1.030 117 N CA 1.301 54.503 53.050 0.253 0.000 0.849 117 N CB -0.362 38.213 38.487 0.147 0.000 1.012 117 N HN 0.444 nan 8.380 nan 0.000 0.423 118 Q N -0.569 119.380 119.800 0.249 0.000 2.061 118 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 118 Q C 1.824 177.901 176.000 0.129 0.000 0.984 118 Q CA 1.190 57.104 55.803 0.184 0.000 0.846 118 Q CB -0.255 28.619 28.738 0.226 0.000 0.902 118 Q HN 0.344 nan 8.270 nan 0.000 0.421 119 F N 0.116 120.069 119.950 0.006 0.000 2.051 119 F HA -0.235 4.293 4.527 0.002 0.000 0.296 119 F C 1.668 177.368 175.800 -0.167 0.000 1.122 119 F CA 1.480 59.347 58.000 -0.221 0.000 1.201 119 F CB -0.174 38.727 39.000 -0.164 0.000 0.978 119 F HN -0.037 nan 8.300 nan 0.000 0.472 120 F N 0.821 120.941 119.950 0.284 0.000 2.186 120 F HA -0.160 4.368 4.527 0.002 0.000 0.299 120 F C 2.287 178.135 175.800 0.081 0.000 1.090 120 F CA 1.469 59.557 58.000 0.146 0.000 1.307 120 F CB -0.862 38.219 39.000 0.136 0.000 1.019 120 F HN -0.017 nan 8.300 nan 0.000 0.489 121 D N -1.271 119.283 120.400 0.257 0.000 2.117 121 D HA -0.203 4.439 4.640 0.003 0.000 0.197 121 D C 2.124 178.571 176.300 0.244 0.000 0.987 121 D CA 1.466 55.592 54.000 0.211 0.000 0.829 121 D CB -0.541 40.352 40.800 0.156 0.000 0.961 121 D HN 0.234 nan 8.370 nan 0.000 0.460 122 H N 0.406 119.494 119.070 0.030 0.000 2.357 122 H HA -0.045 4.513 4.556 0.004 0.000 0.301 122 H C 1.989 177.362 175.328 0.076 0.000 1.082 122 H CA 0.880 56.957 56.048 0.048 0.000 1.342 122 H CB -0.545 29.114 29.762 -0.171 0.000 1.389 122 H HN 0.069 nan 8.280 nan 0.000 0.511 123 L N 0.150 121.285 121.223 -0.147 0.000 2.012 123 L HA -0.104 4.238 4.340 0.003 0.000 0.210 123 L C 2.299 179.288 176.870 0.198 0.000 1.073 123 L CA 1.595 56.356 54.840 -0.133 0.000 0.748 123 L CB -0.769 41.157 42.059 -0.222 0.000 0.891 123 L HN 0.357 nan 8.230 nan 0.000 0.431 124 I N -1.797 118.938 120.570 0.275 0.000 2.163 124 I HA -0.316 3.856 4.170 0.003 0.000 0.240 124 I C 2.404 178.708 176.117 0.311 0.000 1.081 124 I CA 1.635 63.161 61.300 0.377 0.000 1.353 124 I CB -0.489 37.656 38.000 0.241 0.000 1.054 124 I HN 0.367 nan 8.210 nan 0.000 0.407 125 Y N 0.844 121.259 120.300 0.190 0.000 2.097 125 Y HA -0.362 4.190 4.550 0.004 0.000 0.282 125 Y C 2.418 178.365 175.900 0.079 0.000 1.152 125 Y CA 1.802 59.983 58.100 0.134 0.000 1.136 125 Y CB -0.664 37.884 38.460 0.146 0.000 0.975 125 Y HN 0.073 nan 8.280 nan 0.000 0.498 126 Y N 0.108 120.390 120.300 -0.030 0.000 2.293 126 Y HA -0.177 4.374 4.550 0.003 0.000 0.291 126 Y C 2.648 178.454 175.900 -0.157 0.000 1.137 126 Y CA 1.963 59.965 58.100 -0.164 0.000 1.202 126 Y CB -0.702 37.647 38.460 -0.186 0.000 0.990 126 Y HN 0.143 nan 8.280 nan 0.000 0.537 127 T N -0.993 113.540 114.554 -0.034 0.000 2.770 127 T HA -0.132 4.220 4.350 0.003 0.000 0.263 127 T C 2.140 176.755 174.700 -0.142 0.000 1.039 127 T CA 1.490 63.479 62.100 -0.185 0.000 1.142 127 T CB -0.660 67.882 68.868 -0.543 0.000 0.868 127 T HN 0.060 nan 8.240 nan 0.000 0.435 128 V N 1.030 120.901 119.914 -0.071 0.000 2.343 128 V HA -0.202 3.920 4.120 0.003 0.000 0.247 128 V C 2.267 178.338 176.094 -0.038 0.000 1.051 128 V CA 2.034 64.318 62.300 -0.027 0.000 1.036 128 V CB -0.723 31.110 31.823 0.017 0.000 0.654 128 V HN 0.570 nan 8.190 nan 0.000 0.451 129 H N 0.035 118.915 119.070 -0.317 0.000 2.319 129 H HA -0.194 4.364 4.556 0.003 0.000 0.297 129 H C 2.597 177.849 175.328 -0.126 0.000 1.097 129 H CA 2.160 57.994 56.048 -0.356 0.000 1.285 129 H CB -0.132 29.158 29.762 -0.786 0.000 1.368 129 H HN 0.373 nan 8.280 nan 0.000 0.495 130 S N -1.209 114.483 115.700 -0.013 0.000 2.383 130 S HA -0.204 4.268 4.470 0.003 0.000 0.227 130 S C 2.038 176.628 174.600 -0.017 0.000 1.026 130 S CA 1.113 59.315 58.200 0.004 0.000 0.981 130 S CB -0.686 62.527 63.200 0.021 0.000 0.818 130 S HN 0.621 nan 8.310 nan 0.000 0.472 131 Y N 0.643 120.880 120.300 -0.106 0.000 2.128 131 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 131 Y C 2.124 177.982 175.900 -0.070 0.000 1.154 131 Y CA 2.292 60.338 58.100 -0.091 0.000 1.149 131 Y CB -0.754 37.656 38.460 -0.084 0.000 0.976 131 Y HN 0.485 nan 8.280 nan 0.000 0.505 132 Y N 0.786 121.072 120.300 -0.023 0.000 2.200 132 Y HA -0.179 4.373 4.550 0.003 0.000 0.290 132 Y C 2.302 178.079 175.900 -0.205 0.000 1.137 132 Y CA 1.853 59.888 58.100 -0.107 0.000 1.163 132 Y CB -0.199 38.195 38.460 -0.109 0.000 0.988 132 Y HN 0.098 nan 8.280 nan 0.000 0.518 133 E N 0.406 120.573 120.200 -0.055 0.000 2.110 133 E HA -0.226 4.126 4.350 0.003 0.000 0.193 133 E C 2.021 178.523 176.600 -0.163 0.000 0.988 133 E CA 1.528 57.866 56.400 -0.103 0.000 0.804 133 E CB -0.275 29.363 29.700 -0.104 0.000 0.745 133 E HN 0.700 nan 8.360 nan 0.000 0.458 134 Q N 0.061 119.749 119.800 -0.186 0.000 2.245 134 Q HA -0.030 4.312 4.340 0.003 0.000 0.201 134 Q C 2.088 177.933 176.000 -0.258 0.000 0.955 134 Q CA 0.660 56.348 55.803 -0.192 0.000 0.870 134 Q CB 0.080 28.712 28.738 -0.176 0.000 0.945 134 Q HN 0.084 nan 8.270 nan 0.000 0.461 135 K N -0.210 119.966 120.400 -0.373 0.000 2.103 135 K HA 0.020 4.341 4.320 0.003 0.000 0.204 135 K C 0.255 176.673 176.600 -0.303 0.000 1.052 135 K CA 0.970 57.020 56.287 -0.395 0.000 0.945 135 K CB 0.324 32.494 32.500 -0.549 0.000 0.722 135 K HN 0.120 nan 8.250 nan 0.000 0.443 136 A N 0.000 122.623 122.820 -0.329 0.000 2.254 136 A HA 0.000 4.322 4.320 0.003 0.000 0.244 136 A CA 0.000 51.828 52.037 -0.348 0.000 0.836 136 A CB 0.000 18.875 19.000 -0.208 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486