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 1jzl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKMNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 V N 0.684 120.609 119.914 0.017 0.000 2.358 3 V HA -0.078 4.043 4.120 0.003 0.000 0.246 3 V C 2.050 178.153 176.094 0.015 0.000 1.047 3 V CA 2.256 64.551 62.300 -0.009 0.000 1.035 3 V CB -1.247 30.565 31.823 -0.018 0.000 0.658 3 V HN 0.818 nan 8.190 nan 0.000 0.452 4 Y N 1.529 121.793 120.300 -0.059 0.000 2.165 4 Y HA -0.259 4.292 4.550 0.003 0.000 0.286 4 Y C 2.398 178.266 175.900 -0.054 0.000 1.155 4 Y CA 1.995 60.062 58.100 -0.055 0.000 1.164 4 Y CB -0.314 38.121 38.460 -0.043 0.000 0.978 4 Y HN 0.323 nan 8.280 nan 0.000 0.513 5 D N -0.028 120.399 120.400 0.045 0.000 2.104 5 D HA -0.210 4.431 4.640 0.003 0.000 0.194 5 D C 2.299 178.533 176.300 -0.111 0.000 0.994 5 D CA 1.601 55.579 54.000 -0.036 0.000 0.830 5 D CB -0.645 40.161 40.800 0.011 0.000 0.959 5 D HN 0.474 nan 8.370 nan 0.000 0.452 6 A N 1.005 123.770 122.820 -0.092 0.000 1.933 6 A HA -0.047 4.274 4.320 0.003 0.000 0.218 6 A C 2.297 179.787 177.584 -0.157 0.000 1.175 6 A CA 2.254 54.226 52.037 -0.109 0.000 0.628 6 A CB -0.568 18.375 19.000 -0.094 0.000 0.814 6 A HN 0.254 nan 8.150 nan 0.000 0.444 7 A N -0.178 122.522 122.820 -0.200 0.000 1.854 7 A HA 0.261 4.583 4.320 0.003 0.000 0.214 7 A C 2.474 179.887 177.584 -0.285 0.000 1.192 7 A CA 1.757 53.649 52.037 -0.242 0.000 0.611 7 A CB -1.087 17.764 19.000 -0.248 0.000 0.832 7 A HN 1.111 nan 8.150 nan 0.000 0.442 8 A N 0.108 122.683 122.820 -0.408 0.000 2.131 8 A HA -0.171 4.151 4.320 0.003 0.000 0.220 8 A C 2.059 179.512 177.584 -0.219 0.000 1.158 8 A CA 2.017 53.823 52.037 -0.384 0.000 0.665 8 A CB -0.525 18.167 19.000 -0.512 0.000 0.795 8 A HN 0.767 nan 8.150 nan 0.000 0.460 9 Q N 0.103 119.795 119.800 -0.180 0.000 2.123 9 Q HA 0.081 4.423 4.340 0.003 0.000 0.199 9 Q C 0.562 176.490 176.000 -0.120 0.000 0.966 9 Q CA 0.689 56.416 55.803 -0.127 0.000 0.845 9 Q CB -0.965 27.710 28.738 -0.105 0.000 0.907 9 Q HN 0.501 nan 8.270 nan 0.000 0.439 10 L N 3.724 124.864 121.223 -0.139 0.000 2.737 10 L HA -0.011 4.331 4.340 0.003 0.000 0.275 10 L C 0.389 177.189 176.870 -0.116 0.000 1.179 10 L CA 0.306 55.065 54.840 -0.135 0.000 0.970 10 L CB -0.724 41.239 42.059 -0.160 0.000 1.268 10 L HN 0.400 nan 8.230 nan 0.000 0.485 11 T N -0.025 114.469 114.554 -0.100 0.000 2.816 11 T HA 0.411 4.762 4.350 0.003 0.000 0.282 11 T C 1.302 175.955 174.700 -0.078 0.000 0.993 11 T CA -0.279 61.772 62.100 -0.082 0.000 0.994 11 T CB 1.652 70.478 68.868 -0.069 0.000 1.025 11 T HN 0.554 nan 8.240 nan 0.000 0.529 12 A N 0.822 123.606 122.820 -0.061 0.000 1.940 12 A HA -0.105 4.217 4.320 0.003 0.000 0.219 12 A C 2.016 179.569 177.584 -0.051 0.000 1.176 12 A CA 1.763 53.769 52.037 -0.051 0.000 0.631 12 A CB -0.990 17.988 19.000 -0.036 0.000 0.814 12 A HN 0.911 nan 8.150 nan 0.000 0.446 13 D N -0.398 119.970 120.400 -0.053 0.000 2.144 13 D HA -0.070 4.571 4.640 0.003 0.000 0.200 13 D C 2.053 178.307 176.300 -0.078 0.000 0.978 13 D CA 1.286 55.253 54.000 -0.056 0.000 0.833 13 D CB -0.386 40.380 40.800 -0.055 0.000 0.961 13 D HN 0.247 nan 8.370 nan 0.000 0.470 14 V N 1.249 121.106 119.914 -0.094 0.000 2.358 14 V HA -0.208 3.914 4.120 0.003 0.000 0.246 14 V C 2.318 178.329 176.094 -0.138 0.000 1.047 14 V CA 1.481 63.707 62.300 -0.124 0.000 1.035 14 V CB -0.301 31.443 31.823 -0.130 0.000 0.658 14 V HN 0.144 nan 8.190 nan 0.000 0.452 15 K N 0.148 120.477 120.400 -0.119 0.000 2.097 15 K HA -0.225 4.096 4.320 0.003 0.000 0.206 15 K C 2.207 178.762 176.600 -0.074 0.000 1.049 15 K CA 1.428 57.644 56.287 -0.119 0.000 0.933 15 K CB -0.179 32.264 32.500 -0.095 0.000 0.717 15 K HN 0.231 nan 8.250 nan 0.000 0.442 16 K N 1.738 122.113 120.400 -0.042 0.000 2.026 16 K HA -0.150 4.172 4.320 0.003 0.000 0.208 16 K C 1.400 178.031 176.600 0.052 0.000 1.048 16 K CA 1.821 58.112 56.287 0.008 0.000 0.929 16 K CB -0.203 32.304 32.500 0.011 0.000 0.713 16 K HN 0.015 nan 8.250 nan 0.000 0.439 17 D N 0.277 120.689 120.400 0.021 0.000 2.144 17 D HA -0.116 4.525 4.640 0.003 0.000 0.200 17 D C 1.967 178.363 176.300 0.160 0.000 0.978 17 D CA 1.025 55.095 54.000 0.116 0.000 0.833 17 D CB -0.045 40.670 40.800 -0.142 0.000 0.961 17 D HN 0.215 nan 8.370 nan 0.000 0.470 18 L N 0.436 121.620 121.223 -0.065 0.000 2.017 18 L HA -0.120 4.221 4.340 0.003 0.000 0.208 18 L C 2.657 179.530 176.870 0.004 0.000 1.073 18 L CA 1.127 55.827 54.840 -0.233 0.000 0.745 18 L CB -0.211 41.547 42.059 -0.502 0.000 0.894 18 L HN -0.074 nan 8.230 nan 0.000 0.432 19 R N -0.222 120.293 120.500 0.024 0.000 2.092 19 R HA -0.145 4.196 4.340 0.003 0.000 0.231 19 R C 1.897 178.294 176.300 0.162 0.000 1.119 19 R CA 1.423 57.591 56.100 0.114 0.000 0.970 19 R CB -0.357 29.983 30.300 0.067 0.000 0.864 19 R HN 0.357 nan 8.270 nan 0.000 0.440 20 D N 0.131 120.618 120.400 0.145 0.000 2.117 20 D HA -0.119 4.523 4.640 0.003 0.000 0.197 20 D C 2.058 178.366 176.300 0.014 0.000 0.987 20 D CA 1.856 55.942 54.000 0.143 0.000 0.829 20 D CB -0.195 40.748 40.800 0.239 0.000 0.961 20 D HN 0.206 nan 8.370 nan 0.000 0.460 21 S N -0.559 115.057 115.700 -0.140 0.000 2.406 21 S HA -0.128 4.344 4.470 0.003 0.000 0.228 21 S C 2.024 176.500 174.600 -0.207 0.000 1.020 21 S CA 0.213 57.961 58.200 -0.753 0.000 0.965 21 S CB -0.864 61.909 63.200 -0.712 0.000 0.798 21 S HN 0.499 nan 8.310 nan 0.000 0.488 22 W N 2.681 123.977 121.300 -0.007 0.000 2.402 22 W HA 0.010 4.671 4.660 0.001 0.000 0.286 22 W C 1.631 178.148 176.519 -0.004 0.000 1.221 22 W CA 0.973 58.364 57.345 0.076 0.000 1.257 22 W CB -0.111 29.452 29.460 0.172 0.000 1.120 22 W HN 0.332 nan 8.180 nan 0.000 0.551 23 K N -0.041 120.359 120.400 -0.000 0.000 2.152 23 K HA -0.193 4.128 4.320 0.003 0.000 0.206 23 K C 1.690 178.188 176.600 -0.169 0.000 1.048 23 K CA 1.664 57.903 56.287 -0.079 0.000 0.933 23 K CB -0.200 32.315 32.500 0.024 0.000 0.721 23 K HN 0.103 nan 8.250 nan 0.000 0.447 24 V N 1.368 121.196 119.914 -0.143 0.000 2.403 24 V HA -0.125 3.996 4.120 0.003 0.000 0.239 24 V C 2.095 178.045 176.094 -0.239 0.000 1.041 24 V CA 1.236 63.475 62.300 -0.101 0.000 1.051 24 V CB -0.322 31.590 31.823 0.149 0.000 0.704 24 V HN 0.321 nan 8.190 nan 0.000 0.472 25 I N -0.064 120.317 120.570 -0.314 0.000 2.676 25 I HA 0.061 4.233 4.170 0.003 0.000 0.259 25 I C 1.986 177.669 176.117 -0.723 0.000 1.194 25 I CA 1.759 62.822 61.300 -0.395 0.000 1.473 25 I CB -0.762 37.042 38.000 -0.327 0.000 1.096 25 I HN 0.252 nan 8.210 nan 0.000 0.443 26 G N 1.101 109.156 108.800 -1.242 0.000 2.920 26 G HA2 -0.076 3.885 3.960 0.003 0.000 0.208 26 G HA3 -0.076 3.885 3.960 0.003 0.000 0.208 26 G C 1.597 175.996 174.900 -0.835 0.000 1.159 26 G CA 0.574 44.603 45.100 -1.786 0.000 0.784 26 G HN 0.578 nan 8.290 nan 0.000 0.535 27 S N -0.817 114.559 115.700 -0.540 0.000 2.496 27 S HA 0.029 4.501 4.470 0.003 0.000 0.224 27 S C 0.629 175.093 174.600 -0.226 0.000 0.996 27 S CA 0.571 58.589 58.200 -0.304 0.000 0.927 27 S CB 0.331 63.405 63.200 -0.210 0.000 0.774 27 S HN 0.136 nan 8.310 nan 0.000 0.524 28 D N 0.744 120.993 120.400 -0.251 0.000 2.443 28 D HA 0.349 4.991 4.640 0.003 0.000 0.281 28 D C 0.546 176.732 176.300 -0.191 0.000 1.210 28 D CA -0.393 53.504 54.000 -0.172 0.000 0.875 28 D CB 0.681 41.400 40.800 -0.135 0.000 1.125 28 D HN 0.093 nan 8.370 nan 0.000 0.503 29 K N 1.009 121.294 120.400 -0.193 0.000 2.057 29 K HA -0.145 4.177 4.320 0.003 0.000 0.207 29 K C 1.764 178.306 176.600 -0.096 0.000 1.049 29 K CA 0.856 57.035 56.287 -0.180 0.000 0.931 29 K CB 0.385 32.758 32.500 -0.212 0.000 0.714 29 K HN 0.190 nan 8.250 nan 0.000 0.440 30 K N 0.646 121.014 120.400 -0.054 0.000 2.025 30 K HA -0.123 4.198 4.320 0.003 0.000 0.207 30 K C 2.207 178.782 176.600 -0.042 0.000 1.049 30 K CA 1.625 57.897 56.287 -0.025 0.000 0.933 30 K CB -0.282 32.215 32.500 -0.005 0.000 0.714 30 K HN 0.195 nan 8.250 nan 0.000 0.438 31 G N 0.848 109.612 108.800 -0.059 0.000 2.404 31 G HA2 -0.228 3.734 3.960 0.003 0.000 0.215 31 G HA3 -0.228 3.734 3.960 0.003 0.000 0.215 31 G C 1.305 176.158 174.900 -0.079 0.000 1.174 31 G CA 0.735 45.797 45.100 -0.062 0.000 0.780 31 G HN 0.303 nan 8.290 nan 0.000 0.537 32 N N 1.055 119.690 118.700 -0.109 0.000 2.354 32 N HA -0.033 4.709 4.740 0.003 0.000 0.179 32 N C 2.293 177.732 175.510 -0.119 0.000 1.021 32 N CA 1.005 53.979 53.050 -0.127 0.000 0.887 32 N CB -0.397 37.984 38.487 -0.176 0.000 0.974 32 N HN 0.319 nan 8.380 nan 0.000 0.437 33 G N 0.771 109.510 108.800 -0.102 0.000 2.404 33 G HA2 -0.142 3.819 3.960 0.003 0.000 0.215 33 G HA3 -0.142 3.819 3.960 0.003 0.000 0.215 33 G C 1.637 176.491 174.900 -0.076 0.000 1.174 33 G CA 0.472 45.520 45.100 -0.087 0.000 0.780 33 G HN 0.167 nan 8.290 nan 0.000 0.537 34 V N 1.480 121.362 119.914 -0.053 0.000 2.515 34 V HA -0.065 4.056 4.120 0.003 0.000 0.250 34 V C 3.257 179.311 176.094 -0.067 0.000 1.058 34 V CA 1.775 64.052 62.300 -0.038 0.000 1.064 34 V CB -0.545 31.270 31.823 -0.013 0.000 0.675 34 V HN 0.465 nan 8.190 nan 0.000 0.461 35 A N -0.245 122.528 122.820 -0.079 0.000 1.930 35 A HA -0.121 4.200 4.320 0.003 0.000 0.217 35 A C 2.215 179.725 177.584 -0.124 0.000 1.175 35 A CA 1.538 53.522 52.037 -0.088 0.000 0.627 35 A CB -0.433 18.515 19.000 -0.086 0.000 0.815 35 A HN 0.486 nan 8.150 nan 0.000 0.443 36 L N -1.079 120.056 121.223 -0.145 0.000 2.017 36 L HA -0.216 4.125 4.340 0.003 0.000 0.208 36 L C 2.862 179.575 176.870 -0.262 0.000 1.073 36 L CA 1.251 55.981 54.840 -0.184 0.000 0.745 36 L CB -0.467 41.486 42.059 -0.177 0.000 0.894 36 L HN 0.336 nan 8.230 nan 0.000 0.432 37 M N -0.444 118.983 119.600 -0.289 0.000 2.086 37 M HA -0.140 4.341 4.480 0.003 0.000 0.261 37 M C 2.584 178.491 176.300 -0.656 0.000 1.067 37 M CA 2.340 57.313 55.300 -0.545 0.000 1.116 37 M CB -1.633 30.752 32.600 -0.358 0.000 1.348 37 M HN 0.435 nan 8.290 nan 0.000 0.407 38 T N -2.777 111.629 114.554 -0.246 0.000 2.867 38 T HA -0.085 4.266 4.350 0.003 0.000 0.268 38 T C 1.777 176.423 174.700 -0.089 0.000 1.057 38 T CA 1.866 63.930 62.100 -0.059 0.000 1.136 38 T CB -0.851 68.022 68.868 0.009 0.000 0.874 38 T HN 0.279 nan 8.240 nan 0.000 0.466 39 T N 2.086 116.552 114.554 -0.147 0.000 2.857 39 T HA 0.095 4.447 4.350 0.003 0.000 0.266 39 T C 1.765 176.384 174.700 -0.136 0.000 1.048 39 T CA 1.008 63.043 62.100 -0.109 0.000 1.139 39 T CB -0.477 68.327 68.868 -0.107 0.000 0.874 39 T HN 0.238 nan 8.240 nan 0.000 0.455 40 L N 0.776 121.833 121.223 -0.277 0.000 2.012 40 L HA -0.025 4.316 4.340 0.003 0.000 0.210 40 L C 1.823 178.615 176.870 -0.131 0.000 1.073 40 L CA 1.866 56.541 54.840 -0.275 0.000 0.748 40 L CB -0.810 40.959 42.059 -0.483 0.000 0.891 40 L HN 0.146 nan 8.230 nan 0.000 0.431 41 F N -0.137 119.781 119.950 -0.053 0.000 2.293 41 F HA -0.003 4.525 4.527 0.001 0.000 0.300 41 F C 2.492 178.282 175.800 -0.016 0.000 1.086 41 F CA 0.707 58.687 58.000 -0.032 0.000 1.375 41 F CB -1.621 37.342 39.000 -0.061 0.000 1.045 41 F HN 0.204 nan 8.300 nan 0.000 0.516 42 A N -0.240 122.664 122.820 0.139 0.000 1.930 42 A HA -0.087 4.235 4.320 0.003 0.000 0.215 42 A C 1.805 179.423 177.584 0.056 0.000 1.176 42 A CA 1.699 53.784 52.037 0.080 0.000 0.632 42 A CB -0.501 18.525 19.000 0.043 0.000 0.819 42 A HN 0.220 nan 8.150 nan 0.000 0.445 43 D N -0.616 119.807 120.400 0.039 0.000 2.327 43 D HA 0.045 4.687 4.640 0.003 0.000 0.205 43 D C -0.302 176.027 176.300 0.048 0.000 0.989 43 D CA 0.600 54.618 54.000 0.031 0.000 0.873 43 D CB -0.118 40.687 40.800 0.009 0.000 0.955 43 D HN 0.420 nan 8.370 nan 0.000 0.515 44 N N 0.488 119.232 118.700 0.073 0.000 2.791 44 N HA 0.134 4.876 4.740 0.003 0.000 0.265 44 N C 0.349 175.947 175.510 0.147 0.000 1.580 44 N CA -0.069 53.040 53.050 0.099 0.000 0.809 44 N CB 1.229 39.777 38.487 0.102 0.000 1.178 44 N HN -0.203 nan 8.380 nan 0.000 0.499 45 Q N 0.526 120.394 119.800 0.113 0.000 2.297 45 Q HA -0.202 4.140 4.340 0.003 0.000 0.208 45 Q C 1.751 177.807 176.000 0.093 0.000 0.981 45 Q CA 1.012 56.879 55.803 0.107 0.000 0.876 45 Q CB 0.059 28.832 28.738 0.058 0.000 0.921 45 Q HN 0.580 nan 8.270 nan 0.000 0.446 46 E N 0.256 120.508 120.200 0.087 0.000 2.409 46 E HA -0.148 4.203 4.350 0.003 0.000 0.198 46 E C 1.246 177.882 176.600 0.059 0.000 1.024 46 E CA 1.606 58.036 56.400 0.050 0.000 0.861 46 E CB -0.249 29.481 29.700 0.050 0.000 0.788 46 E HN 0.466 nan 8.360 nan 0.000 0.521 47 T N -1.607 113.070 114.554 0.206 0.000 3.065 47 T HA 0.172 4.524 4.350 0.003 0.000 0.252 47 T C 2.094 177.059 174.700 0.441 0.000 1.099 47 T CA 0.038 62.375 62.100 0.394 0.000 1.063 47 T CB -0.421 68.791 68.868 0.574 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.506 48 I N 2.101 122.823 120.570 0.254 0.000 2.194 48 I HA -0.131 4.040 4.170 0.003 0.000 0.246 48 I C 2.981 179.132 176.117 0.058 0.000 1.093 48 I CA 1.565 62.903 61.300 0.063 0.000 1.355 48 I CB -0.911 37.017 38.000 -0.119 0.000 1.046 48 I HN 0.455 nan 8.210 nan 0.000 0.413 49 G N 0.014 108.783 108.800 -0.050 0.000 2.475 49 G HA2 -0.283 3.679 3.960 0.003 0.000 0.220 49 G HA3 -0.283 3.679 3.960 0.003 0.000 0.220 49 G C 1.389 176.240 174.900 -0.082 0.000 1.125 49 G CA 0.721 45.750 45.100 -0.118 0.000 0.755 49 G HN 0.314 nan 8.290 nan 0.000 0.565 50 Y N -0.389 119.900 120.300 -0.018 0.000 2.352 50 Y HA 0.110 4.660 4.550 0.001 0.000 0.292 50 Y C 1.402 177.077 175.900 -0.374 0.000 1.136 50 Y CA 0.126 58.093 58.100 -0.222 0.000 1.227 50 Y CB -0.287 37.947 38.460 -0.376 0.000 0.991 50 Y HN 0.208 nan 8.280 nan 0.000 0.545 51 F N 0.523 120.557 119.950 0.140 0.000 2.819 51 F HA 0.204 4.733 4.527 0.003 0.000 0.294 51 F C 1.728 177.508 175.800 -0.035 0.000 1.166 51 F CA -0.633 57.391 58.000 0.040 0.000 1.374 51 F CB -0.330 38.702 39.000 0.054 0.000 0.956 51 F HN -0.006 nan 8.300 nan 0.000 0.509 52 K N 0.820 121.265 120.400 0.074 0.000 2.280 52 K HA -0.200 4.121 4.320 0.003 0.000 0.202 52 K C 2.055 178.674 176.600 0.031 0.000 1.047 52 K CA 1.215 57.518 56.287 0.027 0.000 0.942 52 K CB -0.209 32.292 32.500 0.002 0.000 0.739 52 K HN 0.319 nan 8.250 nan 0.000 0.457 53 R N 1.211 121.738 120.500 0.046 0.000 2.148 53 R HA -0.010 4.332 4.340 0.003 0.000 0.227 53 R C 1.823 178.154 176.300 0.051 0.000 1.103 53 R CA 0.839 56.965 56.100 0.043 0.000 0.983 53 R CB -0.154 30.174 30.300 0.048 0.000 0.874 53 R HN 0.311 nan 8.270 nan 0.000 0.451 54 L N 0.200 121.463 121.223 0.067 0.000 2.599 54 L HA 0.170 4.511 4.340 0.003 0.000 0.230 54 L C 1.302 178.184 176.870 0.020 0.000 1.141 54 L CA 0.345 55.218 54.840 0.054 0.000 0.877 54 L CB -0.470 41.627 42.059 0.063 0.000 1.009 54 L HN 0.499 nan 8.230 nan 0.000 0.447 55 G N 1.105 109.908 108.800 0.006 0.000 2.525 55 G HA2 -0.344 3.618 3.960 0.003 0.000 0.248 55 G HA3 -0.344 3.618 3.960 0.003 0.000 0.248 55 G C -0.022 174.852 174.900 -0.045 0.000 1.238 55 G CA -0.041 45.051 45.100 -0.013 0.000 0.926 55 G HN 0.327 nan 8.290 nan 0.000 0.574 56 N N 1.335 120.010 118.700 -0.043 0.000 2.421 56 N HA 0.276 5.018 4.740 0.003 0.000 0.260 56 N C 1.769 177.233 175.510 -0.076 0.000 1.173 56 N CA 0.646 53.658 53.050 -0.064 0.000 0.960 56 N CB 0.789 39.251 38.487 -0.041 0.000 1.273 56 N HN 1.378 nan 8.380 nan 0.000 0.497 57 V N 1.486 121.310 119.914 -0.151 0.000 3.241 57 V HA -0.082 4.039 4.120 0.003 0.000 0.269 57 V C 1.732 177.781 176.094 -0.075 0.000 1.151 57 V CA 1.514 63.719 62.300 -0.158 0.000 1.158 57 V CB -1.095 30.432 31.823 -0.495 0.000 0.764 57 V HN 0.619 nan 8.190 nan 0.000 0.508 58 S N -0.661 114.995 115.700 -0.074 0.000 2.561 58 S HA -0.047 4.425 4.470 0.003 0.000 0.225 58 S C 1.719 176.316 174.600 -0.005 0.000 0.977 58 S CA 0.464 58.648 58.200 -0.027 0.000 0.926 58 S CB -0.366 62.814 63.200 -0.034 0.000 0.769 58 S HN 0.639 nan 8.310 nan 0.000 0.533 59 Q N 1.083 120.879 119.800 -0.007 0.000 2.435 59 Q HA 0.199 4.541 4.340 0.003 0.000 0.207 59 Q C 1.730 177.738 176.000 0.014 0.000 0.956 59 Q CA 0.644 56.449 55.803 0.002 0.000 0.917 59 Q CB -0.719 28.019 28.738 0.000 0.000 0.997 59 Q HN 0.707 nan 8.270 nan 0.000 0.497 60 G N 1.634 110.451 108.800 0.028 0.000 2.611 60 G HA2 -0.454 3.508 3.960 0.003 0.000 0.301 60 G HA3 -0.454 3.508 3.960 0.003 0.000 0.301 60 G C 0.827 175.746 174.900 0.032 0.000 1.233 60 G CA 0.746 45.867 45.100 0.036 0.000 0.993 60 G HN 0.365 nan 8.290 nan 0.000 0.553 61 M N 1.137 120.750 119.600 0.022 0.000 2.195 61 M HA 0.109 4.590 4.480 0.003 0.000 0.260 61 M C 2.753 179.065 176.300 0.020 0.000 1.066 61 M CA 2.923 58.234 55.300 0.019 0.000 1.089 61 M CB -0.793 31.813 32.600 0.009 0.000 1.377 61 M HN 1.295 nan 8.290 nan 0.000 0.411 62 A N -0.335 122.495 122.820 0.016 0.000 2.067 62 A HA -0.081 4.240 4.320 0.003 0.000 0.219 62 A C 1.250 178.845 177.584 0.019 0.000 1.158 62 A CA 0.888 52.934 52.037 0.015 0.000 0.661 62 A CB -0.933 18.073 19.000 0.010 0.000 0.801 62 A HN 0.591 nan 8.150 nan 0.000 0.452 63 N N 0.745 119.459 118.700 0.024 0.000 2.402 63 N HA 0.083 4.825 4.740 0.003 0.000 0.252 63 N C -0.440 175.093 175.510 0.039 0.000 1.118 63 N CA 0.053 53.119 53.050 0.027 0.000 0.945 63 N CB 0.691 39.195 38.487 0.028 0.000 1.147 63 N HN 0.178 nan 8.380 nan 0.000 0.495 64 D N 2.846 123.268 120.400 0.036 0.000 2.144 64 D HA -0.126 4.516 4.640 0.003 0.000 0.199 64 D C 1.375 177.711 176.300 0.060 0.000 0.984 64 D CA 1.472 55.498 54.000 0.043 0.000 0.834 64 D CB 0.385 41.206 40.800 0.035 0.000 0.955 64 D HN 0.566 nan 8.370 nan 0.000 0.465 65 K N -0.232 120.205 120.400 0.062 0.000 2.097 65 K HA -0.073 4.248 4.320 0.003 0.000 0.205 65 K C 1.918 178.590 176.600 0.120 0.000 1.050 65 K CA 0.423 56.760 56.287 0.084 0.000 0.938 65 K CB -0.137 32.405 32.500 0.069 0.000 0.718 65 K HN 0.097 nan 8.250 nan 0.000 0.442 66 L N 1.443 122.728 121.223 0.102 0.000 2.093 66 L HA -0.099 4.242 4.340 0.003 0.000 0.208 66 L C 2.302 179.262 176.870 0.149 0.000 1.085 66 L CA 1.542 56.461 54.840 0.131 0.000 0.755 66 L CB -0.345 41.773 42.059 0.098 0.000 0.904 66 L HN -0.003 nan 8.230 nan 0.000 0.435 67 R N -0.766 119.795 120.500 0.101 0.000 2.066 67 R HA -0.101 4.241 4.340 0.003 0.000 0.232 67 R C 2.188 178.544 176.300 0.093 0.000 1.131 67 R CA 1.343 57.492 56.100 0.081 0.000 0.955 67 R CB -0.751 29.582 30.300 0.056 0.000 0.851 67 R HN 0.538 nan 8.270 nan 0.000 0.432 68 G N -0.738 108.124 108.800 0.103 0.000 2.418 68 G HA2 -0.346 3.615 3.960 0.003 0.000 0.217 68 G HA3 -0.346 3.615 3.960 0.003 0.000 0.217 68 G C 1.237 176.210 174.900 0.121 0.000 1.158 68 G CA 1.334 46.494 45.100 0.100 0.000 0.771 68 G HN 0.523 nan 8.290 nan 0.000 0.545 69 H N 0.803 119.922 119.070 0.081 0.000 2.326 69 H HA 0.007 4.564 4.556 0.002 0.000 0.301 69 H C 2.710 178.085 175.328 0.078 0.000 1.081 69 H CA 1.998 58.104 56.048 0.098 0.000 1.334 69 H CB -0.075 29.761 29.762 0.123 0.000 1.385 69 H HN 0.276 nan 8.280 nan 0.000 0.504 70 S N -0.015 115.713 115.700 0.047 0.000 2.368 70 S HA -0.109 4.362 4.470 0.003 0.000 0.225 70 S C 2.259 176.831 174.600 -0.046 0.000 1.030 70 S CA 1.370 59.555 58.200 -0.026 0.000 0.999 70 S CB -0.212 63.012 63.200 0.041 0.000 0.844 70 S HN 0.404 nan 8.310 nan 0.000 0.459 71 I N 1.348 121.932 120.570 0.022 0.000 2.252 71 I HA -0.171 4.000 4.170 0.003 0.000 0.245 71 I C 2.453 178.672 176.117 0.169 0.000 1.102 71 I CA 1.149 62.504 61.300 0.090 0.000 1.385 71 I CB -0.750 37.332 38.000 0.136 0.000 1.064 71 I HN 0.263 nan 8.210 nan 0.000 0.414 72 T N 1.327 115.940 114.554 0.098 0.000 2.788 72 T HA -0.178 4.174 4.350 0.003 0.000 0.268 72 T C 1.942 176.650 174.700 0.014 0.000 1.044 72 T CA 1.154 63.320 62.100 0.109 0.000 1.139 72 T CB -0.331 68.559 68.868 0.037 0.000 0.867 72 T HN 0.316 nan 8.240 nan 0.000 0.454 73 L N 0.436 121.567 121.223 -0.154 0.000 2.083 73 L HA -0.078 4.263 4.340 0.003 0.000 0.209 73 L C 2.225 179.005 176.870 -0.151 0.000 1.083 73 L CA 1.333 56.045 54.840 -0.212 0.000 0.752 73 L CB -0.338 41.553 42.059 -0.279 0.000 0.899 73 L HN 0.176 nan 8.230 nan 0.000 0.433 74 M N -1.445 118.112 119.600 -0.071 0.000 2.296 74 M HA -0.183 4.299 4.480 0.003 0.000 0.265 74 M C 2.006 178.252 176.300 -0.089 0.000 1.064 74 M CA 1.525 56.812 55.300 -0.021 0.000 1.109 74 M CB -1.031 31.535 32.600 -0.057 0.000 1.396 74 M HN 0.311 nan 8.290 nan 0.000 0.430 75 Y N 0.044 120.335 120.300 -0.016 0.000 2.516 75 Y HA 0.069 4.621 4.550 0.003 0.000 0.291 75 Y C 2.456 178.255 175.900 -0.169 0.000 1.131 75 Y CA 0.922 59.012 58.100 -0.017 0.000 1.281 75 Y CB -0.566 37.902 38.460 0.012 0.000 1.013 75 Y HN 0.241 nan 8.280 nan 0.000 0.554 76 A N -0.146 122.518 122.820 -0.261 0.000 1.897 76 A HA -0.082 4.239 4.320 0.003 0.000 0.215 76 A C 2.110 179.090 177.584 -1.007 0.000 1.181 76 A CA 1.132 52.697 52.037 -0.787 0.000 0.620 76 A CB -0.822 17.435 19.000 -1.239 0.000 0.821 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 L N -0.951 119.866 121.223 -0.677 0.000 2.093 77 L HA -0.202 4.140 4.340 0.003 0.000 0.208 77 L C 2.824 179.259 176.870 -0.725 0.000 1.085 77 L CA 1.615 56.069 54.840 -0.644 0.000 0.755 77 L CB -0.485 41.288 42.059 -0.477 0.000 0.904 77 L HN 0.482 nan 8.230 nan 0.000 0.435 78 Q N 0.781 120.294 119.800 -0.479 0.000 2.096 78 Q HA -0.243 4.099 4.340 0.003 0.000 0.204 78 Q C 2.006 177.908 176.000 -0.164 0.000 0.982 78 Q CA 1.900 57.556 55.803 -0.244 0.000 0.850 78 Q CB -0.277 28.514 28.738 0.089 0.000 0.901 78 Q HN 0.319 nan 8.270 nan 0.000 0.422 79 N N -0.590 118.033 118.700 -0.128 0.000 2.043 79 N HA -0.162 4.580 4.740 0.003 0.000 0.193 79 N C 1.407 176.965 175.510 0.080 0.000 1.037 79 N CA 1.606 54.656 53.050 -0.000 0.000 0.851 79 N CB -0.381 38.129 38.487 0.038 0.000 1.027 79 N HN 0.250 nan 8.380 nan 0.000 0.422 80 F N 1.443 121.334 119.950 -0.097 0.000 2.069 80 F HA -0.115 4.413 4.527 0.002 0.000 0.298 80 F C 2.406 178.085 175.800 -0.201 0.000 1.113 80 F CA 0.399 58.320 58.000 -0.132 0.000 1.214 80 F CB -1.025 37.871 39.000 -0.172 0.000 0.978 80 F HN 0.046 nan 8.300 nan 0.000 0.474 81 I N 0.235 120.731 120.570 -0.122 0.000 2.208 81 I HA -0.264 3.908 4.170 0.003 0.000 0.245 81 I C 1.885 177.946 176.117 -0.094 0.000 1.097 81 I CA 1.530 62.695 61.300 -0.225 0.000 1.363 81 I CB -1.234 36.479 38.000 -0.478 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.413 82 D N 0.381 120.757 120.400 -0.040 0.000 2.264 82 D HA -0.125 4.517 4.640 0.003 0.000 0.208 82 D C 1.898 178.210 176.300 0.020 0.000 0.966 82 D CA 0.751 54.759 54.000 0.013 0.000 0.864 82 D CB -0.031 40.796 40.800 0.046 0.000 0.933 82 D HN 0.375 nan 8.370 nan 0.000 0.499 83 Q N -0.087 119.730 119.800 0.027 0.000 2.319 83 Q HA 0.172 4.514 4.340 0.003 0.000 0.202 83 Q C 2.221 178.212 176.000 -0.015 0.000 0.896 83 Q CA -0.157 55.662 55.803 0.026 0.000 0.942 83 Q CB 0.282 29.058 28.738 0.064 0.000 1.083 83 Q HN 0.368 nan 8.270 nan 0.000 0.510 84 L N 0.713 121.910 121.223 -0.043 0.000 2.081 84 L HA -0.218 4.123 4.340 0.003 0.000 0.212 84 L C 1.058 177.887 176.870 -0.068 0.000 1.080 84 L CA 1.281 56.074 54.840 -0.079 0.000 0.754 84 L CB -0.191 41.807 42.059 -0.101 0.000 0.893 84 L HN 0.127 nan 8.230 nan 0.000 0.433 85 D N -0.788 119.587 120.400 -0.041 0.000 2.340 85 D HA -0.014 4.628 4.640 0.003 0.000 0.220 85 D C 0.483 176.768 176.300 -0.025 0.000 1.039 85 D CA 0.465 54.444 54.000 -0.035 0.000 0.866 85 D CB -0.017 40.771 40.800 -0.020 0.000 0.913 85 D HN 0.151 nan 8.370 nan 0.000 0.523 86 N N 0.548 119.237 118.700 -0.019 0.000 2.664 86 N HA 0.148 4.889 4.740 0.003 0.000 0.257 86 N C -2.205 173.304 175.510 -0.002 0.000 1.108 86 N CA -1.760 51.290 53.050 0.000 0.000 0.822 86 N CB 1.945 40.442 38.487 0.017 0.000 1.199 86 N HN -0.283 nan 8.380 nan 0.000 0.529 87 P HA -0.119 nan 4.420 nan 0.000 0.217 87 P C 0.635 177.983 177.300 0.080 0.000 1.148 87 P CA 1.140 64.203 63.100 -0.062 0.000 0.834 87 P CB 0.491 32.043 31.700 -0.247 0.000 0.783 88 D N -0.829 119.664 120.400 0.155 0.000 2.117 88 D HA -0.140 4.501 4.640 0.003 0.000 0.197 88 D C 1.415 177.763 176.300 0.081 0.000 0.987 88 D CA 1.163 55.254 54.000 0.152 0.000 0.829 88 D CB -0.517 40.346 40.800 0.105 0.000 0.961 88 D HN 0.203 nan 8.370 nan 0.000 0.460 89 D N 0.297 120.731 120.400 0.057 0.000 2.162 89 D HA -0.077 4.565 4.640 0.003 0.000 0.203 89 D C 2.197 178.529 176.300 0.054 0.000 0.967 89 D CA 0.103 54.133 54.000 0.050 0.000 0.840 89 D CB -0.222 40.605 40.800 0.045 0.000 0.972 89 D HN 0.114 nan 8.370 nan 0.000 0.482 90 L N 0.802 122.044 121.223 0.031 0.000 2.017 90 L HA -0.140 4.202 4.340 0.003 0.000 0.208 90 L C 2.195 179.060 176.870 -0.008 0.000 1.073 90 L CA 1.347 56.189 54.840 0.003 0.000 0.745 90 L CB -0.512 41.505 42.059 -0.069 0.000 0.894 90 L HN -0.147 nan 8.230 nan 0.000 0.432 91 V N -0.142 119.777 119.914 0.008 0.000 2.287 91 V HA -0.370 3.751 4.120 0.003 0.000 0.248 91 V C 2.878 178.987 176.094 0.025 0.000 1.053 91 V CA 1.826 64.136 62.300 0.016 0.000 1.027 91 V CB -1.061 30.814 31.823 0.088 0.000 0.646 91 V HN 0.872 nan 8.190 nan 0.000 0.447 92 C N 0.432 119.755 119.300 0.038 0.000 2.432 92 C HA -0.008 4.454 4.460 0.003 0.000 0.280 92 C C 2.585 177.600 174.990 0.041 0.000 1.353 92 C CA 0.650 59.685 59.018 0.028 0.000 1.766 92 C CB -1.513 26.239 27.740 0.020 0.000 1.924 92 C HN 0.500 nan 8.230 nan 0.000 0.509 93 V N -0.242 119.730 119.914 0.096 0.000 2.649 93 V HA 0.041 4.162 4.120 0.003 0.000 0.248 93 V C 2.388 178.672 176.094 0.317 0.000 1.054 93 V CA 1.673 64.082 62.300 0.181 0.000 1.073 93 V CB -1.245 30.767 31.823 0.315 0.000 0.699 93 V HN 0.382 nan 8.190 nan 0.000 0.463 94 V N 1.142 121.176 119.914 0.201 0.000 2.343 94 V HA -0.211 3.911 4.120 0.003 0.000 0.247 94 V C 2.819 178.977 176.094 0.107 0.000 1.051 94 V CA 2.559 64.924 62.300 0.108 0.000 1.036 94 V CB -0.684 31.035 31.823 -0.173 0.000 0.654 94 V HN 0.628 nan 8.190 nan 0.000 0.451 95 E N -0.295 119.931 120.200 0.043 0.000 2.150 95 E HA -0.218 4.134 4.350 0.003 0.000 0.193 95 E C 2.275 178.886 176.600 0.019 0.000 0.985 95 E CA 0.775 57.184 56.400 0.016 0.000 0.814 95 E CB -0.158 29.540 29.700 -0.003 0.000 0.752 95 E HN 0.365 nan 8.360 nan 0.000 0.466 96 K N 0.960 121.352 120.400 -0.014 0.000 2.026 96 K HA -0.146 4.176 4.320 0.003 0.000 0.208 96 K C 1.793 178.323 176.600 -0.116 0.000 1.048 96 K CA 1.291 57.500 56.287 -0.129 0.000 0.929 96 K CB -0.223 32.109 32.500 -0.280 0.000 0.713 96 K HN 0.072 nan 8.250 nan 0.000 0.439 97 F N 1.006 121.053 119.950 0.162 0.000 2.325 97 F HA 0.016 4.545 4.527 0.004 0.000 0.299 97 F C 2.424 178.373 175.800 0.248 0.000 1.090 97 F CA 0.821 58.963 58.000 0.237 0.000 1.392 97 F CB -0.662 38.540 39.000 0.337 0.000 1.053 97 F HN 0.107 nan 8.300 nan 0.000 0.521 98 A N -0.096 122.872 122.820 0.247 0.000 1.902 98 A HA -0.131 4.190 4.320 0.003 0.000 0.217 98 A C 2.387 180.051 177.584 0.132 0.000 1.181 98 A CA 1.872 53.968 52.037 0.097 0.000 0.623 98 A CB -1.198 17.792 19.000 -0.018 0.000 0.818 98 A HN 0.158 nan 8.150 nan 0.000 0.443 99 V N 0.766 120.736 119.914 0.093 0.000 2.392 99 V HA -0.320 3.802 4.120 0.003 0.000 0.249 99 V C 2.117 178.254 176.094 0.071 0.000 1.059 99 V CA 2.324 64.658 62.300 0.056 0.000 1.051 99 V CB -1.216 30.616 31.823 0.015 0.000 0.658 99 V HN 0.663 nan 8.190 nan 0.000 0.455 100 N N -0.844 117.925 118.700 0.114 0.000 2.272 100 N HA -0.182 4.560 4.740 0.003 0.000 0.185 100 N C 1.685 177.150 175.510 -0.076 0.000 1.014 100 N CA 1.377 54.455 53.050 0.047 0.000 0.870 100 N CB -0.142 38.422 38.487 0.129 0.000 0.975 100 N HN 0.634 nan 8.380 nan 0.000 0.433 101 H N -0.504 118.628 119.070 0.103 0.000 2.516 101 H HA 0.232 4.790 4.556 0.003 0.000 0.284 101 H C 1.764 177.101 175.328 0.015 0.000 0.999 101 H CA 0.292 56.386 56.048 0.076 0.000 1.303 101 H CB 0.246 30.097 29.762 0.148 0.000 1.452 101 H HN 0.106 nan 8.280 nan 0.000 0.530 102 I N 0.701 121.337 120.570 0.109 0.000 2.226 102 I HA -0.252 3.920 4.170 0.003 0.000 0.245 102 I C 2.195 178.324 176.117 0.021 0.000 1.100 102 I CA 1.794 63.123 61.300 0.048 0.000 1.374 102 I CB -0.269 37.749 38.000 0.030 0.000 1.057 102 I HN 0.419 nan 8.210 nan 0.000 0.413 103 T N -1.876 112.685 114.554 0.011 0.000 3.007 103 T HA -0.117 4.234 4.350 0.003 0.000 0.270 103 T C 1.739 176.429 174.700 -0.016 0.000 1.107 103 T CA 0.784 62.882 62.100 -0.003 0.000 1.118 103 T CB -0.222 68.642 68.868 -0.007 0.000 0.889 103 T HN 0.156 nan 8.240 nan 0.000 0.506 104 R N 0.479 120.957 120.500 -0.038 0.000 2.393 104 R HA 0.292 4.633 4.340 0.003 0.000 0.244 104 R C 0.047 176.305 176.300 -0.069 0.000 0.920 104 R CA -0.168 55.890 56.100 -0.070 0.000 1.076 104 R CB 0.123 30.331 30.300 -0.153 0.000 1.119 104 R HN 0.072 nan 8.270 nan 0.000 0.524 105 K N -0.051 120.333 120.400 -0.026 0.000 3.192 105 K HA -0.160 4.161 4.320 0.003 0.000 0.278 105 K C -0.675 175.900 176.600 -0.042 0.000 1.164 105 K CA 0.594 56.879 56.287 -0.005 0.000 0.816 105 K CB -1.938 30.586 32.500 0.040 0.000 1.256 105 K HN 0.142 nan 8.250 nan 0.000 0.497 106 I N 1.631 122.172 120.570 -0.047 0.000 2.312 106 I HA 0.079 4.250 4.170 0.003 0.000 0.291 106 I C 1.503 177.651 176.117 0.052 0.000 1.031 106 I CA -0.407 60.873 61.300 -0.035 0.000 1.293 106 I CB 0.868 38.912 38.000 0.072 0.000 1.403 106 I HN 0.233 nan 8.210 nan 0.000 0.484 107 S N 5.119 120.853 115.700 0.057 0.000 2.624 107 S HA 0.444 4.915 4.470 0.003 0.000 0.263 107 S C 1.330 175.982 174.600 0.088 0.000 1.287 107 S CA -0.019 58.219 58.200 0.063 0.000 0.990 107 S CB 1.456 64.695 63.200 0.065 0.000 0.950 107 S HN 0.677 nan 8.310 nan 0.000 0.561 108 A N 1.368 124.221 122.820 0.056 0.000 1.902 108 A HA 0.151 4.473 4.320 0.003 0.000 0.217 108 A C 2.401 180.055 177.584 0.117 0.000 1.181 108 A CA 1.809 53.882 52.037 0.060 0.000 0.623 108 A CB -1.713 17.297 19.000 0.016 0.000 0.818 108 A HN 1.349 nan 8.150 nan 0.000 0.443 109 A N -0.059 122.817 122.820 0.092 0.000 1.902 109 A HA -0.169 4.153 4.320 0.003 0.000 0.217 109 A C 1.911 179.564 177.584 0.114 0.000 1.181 109 A CA 1.621 53.714 52.037 0.093 0.000 0.623 109 A CB -0.511 18.533 19.000 0.074 0.000 0.818 109 A HN 0.651 nan 8.150 nan 0.000 0.443 110 E N -1.497 118.779 120.200 0.127 0.000 2.106 110 E HA -0.139 4.212 4.350 0.003 0.000 0.192 110 E C 1.737 178.419 176.600 0.136 0.000 0.984 110 E CA 1.063 57.542 56.400 0.131 0.000 0.806 110 E CB -0.266 29.508 29.700 0.125 0.000 0.750 110 E HN 0.689 nan 8.360 nan 0.000 0.458 111 F N 1.412 121.371 119.950 0.014 0.000 2.216 111 F HA -0.074 4.456 4.527 0.005 0.000 0.300 111 F C 2.161 177.965 175.800 0.007 0.000 1.085 111 F CA 1.531 59.525 58.000 -0.010 0.000 1.326 111 F CB -0.201 38.764 39.000 -0.058 0.000 1.027 111 F HN -0.033 nan 8.300 nan 0.000 0.497 112 G N -0.188 108.715 108.800 0.173 0.000 2.625 112 G HA2 -0.212 3.749 3.960 0.003 0.000 0.214 112 G HA3 -0.212 3.749 3.960 0.003 0.000 0.214 112 G C 1.583 176.493 174.900 0.017 0.000 1.132 112 G CA 0.301 45.459 45.100 0.097 0.000 0.782 112 G HN 0.326 nan 8.290 nan 0.000 0.538 113 K N -0.682 119.718 120.400 -0.001 0.000 2.362 113 K HA 0.032 4.354 4.320 0.003 0.000 0.200 113 K C 2.149 178.715 176.600 -0.056 0.000 1.046 113 K CA 0.669 56.954 56.287 -0.004 0.000 0.952 113 K CB -0.090 32.431 32.500 0.034 0.000 0.753 113 K HN 0.278 nan 8.250 nan 0.000 0.466 114 M N 1.385 120.905 119.600 -0.132 0.000 2.394 114 M HA -0.057 4.424 4.480 0.003 0.000 0.264 114 M C 1.147 177.386 176.300 -0.103 0.000 1.073 114 M CA 1.236 56.436 55.300 -0.167 0.000 1.111 114 M CB -0.171 32.251 32.600 -0.297 0.000 1.401 114 M HN 0.027 nan 8.290 nan 0.000 0.448 115 N N 0.341 119.011 118.700 -0.049 0.000 2.094 115 N HA -0.125 4.617 4.740 0.003 0.000 0.191 115 N C 1.704 177.204 175.510 -0.016 0.000 1.023 115 N CA 1.694 54.742 53.050 -0.004 0.000 0.857 115 N CB -0.871 37.635 38.487 0.032 0.000 1.013 115 N HN 0.569 nan 8.380 nan 0.000 0.426 116 G N 1.747 110.533 108.800 -0.022 0.000 2.480 116 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 116 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 116 G C -0.733 174.138 174.900 -0.047 0.000 1.200 116 G CA 0.619 45.706 45.100 -0.022 0.000 0.782 116 G HN 0.348 nan 8.290 nan 0.000 0.554 117 P HA -0.027 nan 4.420 nan 0.000 0.216 117 P C 1.911 179.138 177.300 -0.122 0.000 1.150 117 P CA 0.718 63.755 63.100 -0.105 0.000 0.837 117 P CB -0.043 31.571 31.700 -0.144 0.000 0.786 118 I N -0.492 119.998 120.570 -0.134 0.000 2.226 118 I HA -0.256 3.915 4.170 0.003 0.000 0.245 118 I C 2.451 178.480 176.117 -0.147 0.000 1.100 118 I CA 1.464 62.646 61.300 -0.197 0.000 1.374 118 I CB -0.434 37.443 38.000 -0.205 0.000 1.057 118 I HN -0.060 nan 8.210 nan 0.000 0.413 119 K N 1.451 121.813 120.400 -0.062 0.000 2.057 119 K HA -0.206 4.116 4.320 0.003 0.000 0.207 119 K C 2.095 178.686 176.600 -0.015 0.000 1.049 119 K CA 1.498 57.780 56.287 -0.009 0.000 0.931 119 K CB 0.067 32.579 32.500 0.020 0.000 0.714 119 K HN 0.209 nan 8.250 nan 0.000 0.440 120 K N 0.018 120.396 120.400 -0.037 0.000 2.057 120 K HA -0.067 4.255 4.320 0.003 0.000 0.206 120 K C 1.999 178.571 176.600 -0.046 0.000 1.050 120 K CA 1.191 57.458 56.287 -0.034 0.000 0.935 120 K CB 0.048 32.524 32.500 -0.040 0.000 0.715 120 K HN -0.019 nan 8.250 nan 0.000 0.439 121 V N 1.893 121.759 119.914 -0.080 0.000 2.427 121 V HA -0.213 3.909 4.120 0.003 0.000 0.248 121 V C 2.184 178.239 176.094 -0.065 0.000 1.051 121 V CA 1.460 63.704 62.300 -0.094 0.000 1.048 121 V CB -0.345 31.389 31.823 -0.148 0.000 0.666 121 V HN 0.268 nan 8.190 nan 0.000 0.456 122 L N 0.022 121.207 121.223 -0.064 0.000 2.046 122 L HA -0.150 4.192 4.340 0.003 0.000 0.208 122 L C 2.686 179.628 176.870 0.120 0.000 1.077 122 L CA 1.610 56.470 54.840 0.033 0.000 0.747 122 L CB -0.695 41.379 42.059 0.025 0.000 0.896 122 L HN 0.359 nan 8.230 nan 0.000 0.432 123 A N -0.209 122.646 122.820 0.057 0.000 1.972 123 A HA -0.203 4.118 4.320 0.003 0.000 0.219 123 A C 2.478 180.062 177.584 0.000 0.000 1.169 123 A CA 1.735 53.795 52.037 0.038 0.000 0.635 123 A CB -0.631 18.384 19.000 0.025 0.000 0.810 123 A HN 0.534 nan 8.150 nan 0.000 0.446 124 S N -0.858 114.837 115.700 -0.008 0.000 2.447 124 S HA -0.059 4.413 4.470 0.003 0.000 0.233 124 S C 1.268 175.845 174.600 -0.037 0.000 1.006 124 S CA 1.219 59.403 58.200 -0.027 0.000 0.957 124 S CB -0.070 63.109 63.200 -0.035 0.000 0.773 124 S HN 0.363 nan 8.310 nan 0.000 0.507 125 K N 1.295 121.686 120.400 -0.015 0.000 2.440 125 K HA 0.307 4.629 4.320 0.003 0.000 0.206 125 K C -0.194 176.252 176.600 -0.256 0.000 1.025 125 K CA -0.014 56.239 56.287 -0.056 0.000 1.135 125 K CB -0.687 31.876 32.500 0.105 0.000 0.856 125 K HN 0.590 nan 8.250 nan 0.000 0.502 126 N N 0.084 118.670 118.700 -0.189 0.000 2.776 126 N HA -0.186 4.555 4.740 0.003 0.000 0.250 126 N C -1.138 174.146 175.510 -0.375 0.000 1.112 126 N CA 0.206 53.103 53.050 -0.255 0.000 0.733 126 N CB -1.435 36.883 38.487 -0.281 0.000 1.097 126 N HN 0.069 nan 8.380 nan 0.000 0.558 127 F N 1.135 121.022 119.950 -0.104 0.000 2.371 127 F HA 0.502 5.029 4.527 0.001 0.000 0.363 127 F C 1.616 177.466 175.800 0.085 0.000 1.122 127 F CA -0.280 57.629 58.000 -0.153 0.000 1.129 127 F CB 0.903 39.712 39.000 -0.318 0.000 1.173 127 F HN 0.037 nan 8.300 nan 0.000 0.489 128 G N 2.048 111.067 108.800 0.365 0.000 2.489 128 G HA2 0.011 3.973 3.960 0.003 0.000 0.271 128 G HA3 0.011 3.973 3.960 0.003 0.000 0.271 128 G C 0.673 175.747 174.900 0.290 0.000 1.427 128 G CA -0.382 44.883 45.100 0.275 0.000 1.057 128 G HN 0.523 nan 8.290 nan 0.000 0.532 129 D N -0.674 119.830 120.400 0.173 0.000 2.158 129 D HA -0.132 4.510 4.640 0.003 0.000 0.197 129 D C 2.081 178.448 176.300 0.112 0.000 0.995 129 D CA 1.081 55.158 54.000 0.128 0.000 0.846 129 D CB -0.034 40.812 40.800 0.078 0.000 0.941 129 D HN 0.519 nan 8.370 nan 0.000 0.456 130 K N -0.137 120.307 120.400 0.073 0.000 2.063 130 K HA -0.198 4.124 4.320 0.003 0.000 0.208 130 K C 2.008 178.544 176.600 -0.106 0.000 1.048 130 K CA 1.136 57.380 56.287 -0.071 0.000 0.928 130 K CB -0.151 32.229 32.500 -0.200 0.000 0.713 130 K HN 0.161 nan 8.250 nan 0.000 0.442 131 Y N 0.149 120.547 120.300 0.165 0.000 2.263 131 Y HA -0.041 4.509 4.550 0.001 0.000 0.292 131 Y C 2.384 178.454 175.900 0.284 0.000 1.130 131 Y CA 1.037 59.270 58.100 0.223 0.000 1.179 131 Y CB -0.365 38.262 38.460 0.277 0.000 0.998 131 Y HN 0.186 nan 8.280 nan 0.000 0.532 132 A N 0.423 123.449 122.820 0.344 0.000 1.933 132 A HA -0.225 4.096 4.320 0.003 0.000 0.218 132 A C 1.914 179.627 177.584 0.214 0.000 1.175 132 A CA 1.983 54.176 52.037 0.260 0.000 0.628 132 A CB -0.938 18.162 19.000 0.166 0.000 0.814 132 A HN 0.609 nan 8.150 nan 0.000 0.444 133 N N 0.001 118.783 118.700 0.137 0.000 2.188 133 N HA -0.045 4.697 4.740 0.003 0.000 0.184 133 N C 1.939 177.481 175.510 0.053 0.000 1.018 133 N CA 0.851 53.946 53.050 0.075 0.000 0.858 133 N CB -0.212 38.292 38.487 0.028 0.000 0.989 133 N HN 0.508 nan 8.380 nan 0.000 0.426 134 A N 0.531 123.377 122.820 0.043 0.000 1.898 134 A HA -0.120 4.201 4.320 0.003 0.000 0.216 134 A C 1.627 179.159 177.584 -0.087 0.000 1.181 134 A CA 0.962 52.962 52.037 -0.061 0.000 0.620 134 A CB -0.927 18.004 19.000 -0.115 0.000 0.819 134 A HN 0.409 nan 8.150 nan 0.000 0.442 135 W N -0.262 121.049 121.300 0.017 0.000 2.402 135 W HA 0.035 4.698 4.660 0.004 0.000 0.286 135 W C 2.664 179.188 176.519 0.008 0.000 1.221 135 W CA 1.271 58.625 57.345 0.015 0.000 1.257 135 W CB -0.076 29.403 29.460 0.032 0.000 1.120 135 W HN 0.387 nan 8.180 nan 0.000 0.551 136 A N 0.215 123.157 122.820 0.203 0.000 1.969 136 A HA -0.178 4.143 4.320 0.003 0.000 0.218 136 A C 1.870 179.489 177.584 0.059 0.000 1.169 136 A CA 1.518 53.631 52.037 0.125 0.000 0.635 136 A CB -0.489 18.567 19.000 0.093 0.000 0.810 136 A HN 0.295 nan 8.150 nan 0.000 0.445 137 K N -0.956 119.448 120.400 0.008 0.000 2.097 137 K HA -0.039 4.283 4.320 0.003 0.000 0.205 137 K C 1.841 178.394 176.600 -0.079 0.000 1.050 137 K CA 1.153 57.413 56.287 -0.046 0.000 0.938 137 K CB -0.249 32.203 32.500 -0.079 0.000 0.718 137 K HN 0.398 nan 8.250 nan 0.000 0.442 138 L N 0.793 121.955 121.223 -0.102 0.000 2.072 138 L HA -0.101 4.241 4.340 0.003 0.000 0.205 138 L C 1.922 178.754 176.870 -0.064 0.000 1.079 138 L CA 1.384 56.133 54.840 -0.151 0.000 0.752 138 L CB -0.222 41.686 42.059 -0.252 0.000 0.906 138 L HN -0.134 nan 8.230 nan 0.000 0.436 139 V N 0.281 120.238 119.914 0.073 0.000 2.490 139 V HA -0.273 3.849 4.120 0.003 0.000 0.250 139 V C 2.769 178.919 176.094 0.094 0.000 1.061 139 V CA 1.498 63.902 62.300 0.174 0.000 1.064 139 V CB -1.320 30.637 31.823 0.224 0.000 0.670 139 V HN 0.599 nan 8.190 nan 0.000 0.461 140 A N -0.381 122.456 122.820 0.028 0.000 2.067 140 A HA -0.111 4.210 4.320 0.003 0.000 0.219 140 A C 2.327 179.869 177.584 -0.070 0.000 1.158 140 A CA 1.652 53.684 52.037 -0.008 0.000 0.661 140 A CB -0.453 18.538 19.000 -0.014 0.000 0.801 140 A HN 0.373 nan 8.150 nan 0.000 0.452 141 V N -0.518 119.326 119.914 -0.116 0.000 2.427 141 V HA -0.190 3.931 4.120 0.003 0.000 0.248 141 V C 2.497 178.473 176.094 -0.198 0.000 1.051 141 V CA 1.896 64.096 62.300 -0.168 0.000 1.048 141 V CB -0.584 31.099 31.823 -0.234 0.000 0.666 141 V HN 0.387 nan 8.190 nan 0.000 0.456 142 V N -0.504 119.269 119.914 -0.234 0.000 2.453 142 V HA -0.251 3.870 4.120 0.003 0.000 0.247 142 V C 2.381 178.265 176.094 -0.350 0.000 1.048 142 V CA 1.620 63.717 62.300 -0.339 0.000 1.049 142 V CB -0.721 30.813 31.823 -0.481 0.000 0.672 142 V HN 0.554 nan 8.190 nan 0.000 0.457 143 Q N 0.084 119.748 119.800 -0.228 0.000 2.226 143 Q HA -0.124 4.218 4.340 0.003 0.000 0.204 143 Q C 2.332 178.265 176.000 -0.112 0.000 0.975 143 Q CA 1.520 57.234 55.803 -0.148 0.000 0.866 143 Q CB -0.355 28.369 28.738 -0.023 0.000 0.915 143 Q HN 0.679 nan 8.270 nan 0.000 0.440 144 A N 0.539 123.297 122.820 -0.104 0.000 2.121 144 A HA 0.022 4.344 4.320 0.003 0.000 0.218 144 A C 1.986 179.524 177.584 -0.077 0.000 1.154 144 A CA 1.314 53.306 52.037 -0.075 0.000 0.679 144 A CB -0.222 18.737 19.000 -0.069 0.000 0.795 144 A HN 0.346 nan 8.150 nan 0.000 0.458 145 A N -1.203 121.551 122.820 -0.111 0.000 2.308 145 A HA 0.569 4.890 4.320 0.003 0.000 0.217 145 A C 0.784 178.312 177.584 -0.093 0.000 1.216 145 A CA -0.130 51.851 52.037 -0.094 0.000 0.864 145 A CB -0.073 18.864 19.000 -0.104 0.000 0.902 145 A HN 0.394 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.157 121.223 -0.110 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 146 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502