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 3e3i_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXLA DHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 1.489 121.905 120.400 0.026 0.000 2.123 2 D HA -0.135 4.501 4.640 -0.006 0.000 0.196 2 D C 1.264 177.584 176.300 0.033 0.000 0.992 2 D CA 1.583 55.599 54.000 0.027 0.000 0.833 2 D CB 0.088 40.898 40.800 0.017 0.000 0.954 2 D HN 0.451 nan 8.370 nan 0.000 0.455 3 K N 0.298 120.713 120.400 0.025 0.000 2.063 3 K HA -0.122 4.194 4.320 -0.006 0.000 0.208 3 K C 2.129 178.748 176.600 0.031 0.000 1.048 3 K CA 0.658 56.957 56.287 0.019 0.000 0.928 3 K CB -0.071 32.433 32.500 0.008 0.000 0.713 3 K HN 0.208 nan 8.250 nan 0.000 0.442 4 I N 1.687 122.290 120.570 0.055 0.000 2.233 4 I HA -0.201 3.965 4.170 -0.006 0.000 0.243 4 I C 2.080 178.317 176.117 0.200 0.000 1.093 4 I CA 1.310 62.671 61.300 0.101 0.000 1.380 4 I CB -0.824 37.257 38.000 0.134 0.000 1.067 4 I HN 0.156 nan 8.210 nan 0.000 0.413 5 K N 0.361 120.861 120.400 0.167 0.000 2.063 5 K HA -0.261 4.055 4.320 -0.006 0.000 0.208 5 K C 2.104 178.798 176.600 0.156 0.000 1.048 5 K CA 1.444 57.833 56.287 0.170 0.000 0.928 5 K CB -0.228 32.319 32.500 0.077 0.000 0.713 5 K HN 0.128 nan 8.250 nan 0.000 0.442 6 Q N 1.380 121.237 119.800 0.095 0.000 2.170 6 Q HA -0.073 4.264 4.340 -0.006 0.000 0.203 6 Q C 1.831 177.870 176.000 0.065 0.000 0.976 6 Q CA 1.197 57.041 55.803 0.068 0.000 0.858 6 Q CB -0.199 28.561 28.738 0.037 0.000 0.907 6 Q HN 0.352 nan 8.270 nan 0.000 0.433 7 L N -0.978 120.271 121.223 0.043 0.000 2.027 7 L HA -0.124 4.212 4.340 -0.006 0.000 0.206 7 L C 1.765 178.615 176.870 -0.033 0.000 1.074 7 L CA 1.122 55.938 54.840 -0.039 0.000 0.745 7 L CB -0.250 41.734 42.059 -0.125 0.000 0.898 7 L HN 0.234 nan 8.230 nan 0.000 0.433 8 F N -0.157 119.821 119.950 0.046 0.000 2.171 8 F HA -0.228 4.295 4.527 -0.006 0.000 0.300 8 F C 2.525 178.393 175.800 0.113 0.000 1.090 8 F CA 1.317 59.364 58.000 0.078 0.000 1.293 8 F CB -0.759 38.275 39.000 0.057 0.000 1.013 8 F HN 0.152 nan 8.300 nan 0.000 0.486 9 A N 0.094 123.064 122.820 0.251 0.000 1.898 9 A HA -0.184 4.133 4.320 -0.006 0.000 0.216 9 A C 2.090 179.786 177.584 0.187 0.000 1.181 9 A CA 1.830 53.976 52.037 0.182 0.000 0.620 9 A CB -0.749 18.315 19.000 0.107 0.000 0.819 9 A HN 0.327 nan 8.150 nan 0.000 0.442 10 N N 0.553 119.334 118.700 0.134 0.000 2.069 10 N HA -0.174 4.562 4.740 -0.006 0.000 0.191 10 N C 1.706 177.322 175.510 0.177 0.000 1.031 10 N CA 1.475 54.594 53.050 0.115 0.000 0.852 10 N CB -0.676 37.833 38.487 0.037 0.000 1.018 10 N HN 0.710 nan 8.380 nan 0.000 0.423 11 N N -0.188 118.613 118.700 0.168 0.000 2.080 11 N HA -0.202 4.534 4.740 -0.006 0.000 0.189 11 N C 1.826 177.534 175.510 0.330 0.000 1.036 11 N CA 0.904 54.097 53.050 0.239 0.000 0.846 11 N CB -0.278 38.287 38.487 0.130 0.000 1.015 11 N HN 0.267 nan 8.380 nan 0.000 0.423 12 Y N 1.502 121.919 120.300 0.195 0.000 2.128 12 Y HA -0.222 4.324 4.550 -0.006 0.000 0.284 12 Y C 3.088 179.055 175.900 0.111 0.000 1.154 12 Y CA 2.204 60.393 58.100 0.149 0.000 1.149 12 Y CB -0.615 37.924 38.460 0.132 0.000 0.976 12 Y HN 0.102 nan 8.280 nan 0.000 0.505 13 S N -0.486 115.425 115.700 0.351 0.000 2.359 13 S HA -0.290 4.176 4.470 -0.006 0.000 0.224 13 S C 1.824 176.512 174.600 0.146 0.000 1.035 13 S CA 1.729 60.070 58.200 0.235 0.000 1.018 13 S CB -0.919 62.404 63.200 0.205 0.000 0.876 13 S HN 0.736 nan 8.310 nan 0.000 0.448 14 W N 2.008 123.318 121.300 0.016 0.000 2.379 14 W HA 0.098 4.755 4.660 -0.006 0.000 0.307 14 W C 2.402 178.892 176.519 -0.048 0.000 1.200 14 W CA 1.496 58.831 57.345 -0.015 0.000 1.297 14 W CB -0.923 28.527 29.460 -0.017 0.000 1.140 14 W HN 0.327 nan 8.180 nan 0.000 0.507 15 A N 0.176 122.801 122.820 -0.326 0.000 1.902 15 A HA -0.265 4.051 4.320 -0.006 0.000 0.217 15 A C 1.927 179.191 177.584 -0.533 0.000 1.181 15 A CA 2.155 53.782 52.037 -0.683 0.000 0.623 15 A CB -1.067 17.753 19.000 -0.301 0.000 0.818 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 Q N -0.376 119.178 119.800 -0.409 0.000 2.079 16 Q HA -0.124 4.212 4.340 -0.006 0.000 0.200 16 Q C 2.192 178.052 176.000 -0.233 0.000 0.974 16 Q CA 1.839 57.443 55.803 -0.332 0.000 0.840 16 Q CB -0.256 28.293 28.738 -0.314 0.000 0.898 16 Q HN 0.663 nan 8.270 nan 0.000 0.430 17 R N -0.745 119.631 120.500 -0.205 0.000 2.094 17 R HA -0.213 4.124 4.340 -0.006 0.000 0.239 17 R C 2.010 178.177 176.300 -0.221 0.000 1.137 17 R CA 1.958 57.962 56.100 -0.159 0.000 0.943 17 R CB -0.302 29.939 30.300 -0.099 0.000 0.850 17 R HN 0.289 nan 8.270 nan 0.000 0.433 18 M N 1.138 120.505 119.600 -0.389 0.000 2.106 18 M HA -0.196 4.281 4.480 -0.006 0.000 0.259 18 M C 2.131 178.276 176.300 -0.260 0.000 1.068 18 M CA 1.846 56.910 55.300 -0.393 0.000 1.100 18 M CB -0.250 31.933 32.600 -0.696 0.000 1.351 18 M HN 0.116 nan 8.290 nan 0.000 0.404 19 K N -0.066 120.179 120.400 -0.258 0.000 1.973 19 K HA -0.190 4.126 4.320 -0.006 0.000 0.210 19 K C 1.738 178.265 176.600 -0.123 0.000 1.045 19 K CA 1.816 57.995 56.287 -0.180 0.000 0.937 19 K CB -0.331 32.060 32.500 -0.181 0.000 0.721 19 K HN 0.575 nan 8.250 nan 0.000 0.438 20 E N 0.555 120.688 120.200 -0.111 0.000 2.409 20 E HA -0.138 4.208 4.350 -0.006 0.000 0.198 20 E C 0.685 177.248 176.600 -0.063 0.000 1.024 20 E CA 0.482 56.839 56.400 -0.073 0.000 0.861 20 E CB 0.040 29.706 29.700 -0.058 0.000 0.788 20 E HN 0.385 nan 8.360 nan 0.000 0.521 30 A N -0.104 122.783 122.820 0.112 0.000 2.019 30 A HA -0.147 4.170 4.320 -0.006 0.000 0.219 30 A C 1.602 179.241 177.584 0.092 0.000 1.164 30 A CA 2.043 54.134 52.037 0.090 0.000 0.644 30 A CB -0.636 18.400 19.000 0.061 0.000 0.805 30 A HN 0.597 nan 8.150 nan 0.000 0.449 31 D N -0.642 119.828 120.400 0.117 0.000 2.269 31 D HA -0.040 4.596 4.640 -0.006 0.000 0.208 31 D C 0.271 176.557 176.300 -0.023 0.000 0.963 31 D CA 0.744 54.775 54.000 0.052 0.000 0.864 31 D CB -0.262 40.568 40.800 0.050 0.000 0.936 31 D HN 0.597 nan 8.370 nan 0.000 0.505 32 H N 0.844 119.954 119.070 0.067 0.000 2.565 32 H HA 0.105 4.657 4.556 -0.006 0.000 0.231 32 H C 1.007 176.379 175.328 0.073 0.000 1.692 32 H CA -0.163 55.939 56.048 0.089 0.000 1.269 32 H CB 1.066 30.892 29.762 0.107 0.000 1.615 32 H HN 0.021 nan 8.280 nan 0.000 0.554 33 Q N 1.609 121.470 119.800 0.101 0.000 2.123 33 Q HA -0.030 4.306 4.340 -0.006 0.000 0.199 33 Q C 0.033 176.059 176.000 0.044 0.000 0.966 33 Q CA 1.108 56.953 55.803 0.069 0.000 0.845 33 Q CB 0.551 29.308 28.738 0.032 0.000 0.907 33 Q HN 0.234 nan 8.270 nan 0.000 0.439 34 T N 3.663 118.215 114.554 -0.003 0.000 2.791 34 T HA 0.431 4.777 4.350 -0.006 0.000 0.288 34 T C -2.737 171.859 174.700 -0.172 0.000 0.999 34 T CA -1.605 60.427 62.100 -0.114 0.000 0.952 34 T CB 1.665 70.409 68.868 -0.205 0.000 0.938 34 T HN 0.168 nan 8.240 nan 0.000 0.444 35 P HA 0.219 nan 4.420 nan 0.000 0.272 35 P C -0.251 176.917 177.300 -0.221 0.000 1.223 35 P CA -0.210 62.900 63.100 0.017 0.000 0.784 35 P CB 0.933 32.738 31.700 0.174 0.000 0.923 36 H N -0.873 118.213 119.070 0.028 0.000 2.755 36 H HA 0.271 4.823 4.556 -0.006 0.000 0.273 36 H C -0.441 174.653 175.328 -0.389 0.000 1.055 36 H CA 0.310 56.222 56.048 -0.228 0.000 1.191 36 H CB -0.095 29.456 29.762 -0.352 0.000 1.536 36 H HN 0.379 nan 8.280 nan 0.000 0.529 37 Y N 0.121 120.593 120.300 0.287 0.000 2.457 37 Y HA 0.331 4.877 4.550 -0.005 0.000 0.343 37 Y C -0.974 175.111 175.900 0.307 0.000 0.994 37 Y CA -1.454 56.830 58.100 0.307 0.000 1.031 37 Y CB 1.831 40.483 38.460 0.320 0.000 1.246 37 Y HN -0.127 nan 8.280 nan 0.000 0.449 38 L N 4.039 125.524 121.223 0.436 0.000 2.272 38 L HA 0.414 4.750 4.340 -0.006 0.000 0.289 38 L C -1.316 175.780 176.870 0.376 0.000 1.032 38 L CA -0.828 54.258 54.840 0.411 0.000 0.810 38 L CB 0.582 42.835 42.059 0.323 0.000 1.205 38 L HN 0.790 nan 8.230 nan 0.000 0.422 39 W N 8.452 129.849 121.300 0.162 0.000 2.278 39 W HA 0.445 5.102 4.660 -0.006 0.000 0.317 39 W C -1.423 175.145 176.519 0.081 0.000 1.030 39 W CA -0.818 56.577 57.345 0.084 0.000 1.334 39 W CB 1.275 30.773 29.460 0.065 0.000 1.215 39 W HN 0.428 nan 8.180 nan 0.000 0.405 40 I N 6.371 126.899 120.570 -0.071 0.000 2.312 40 I HA 0.523 4.690 4.170 -0.006 0.000 0.290 40 I C 0.286 176.315 176.117 -0.146 0.000 1.008 40 I CA -0.106 61.194 61.300 -0.000 0.000 1.226 40 I CB 0.955 38.976 38.000 0.035 0.000 1.371 40 I HN 0.424 nan 8.210 nan 0.000 0.468 41 A N 5.069 127.881 122.820 -0.014 0.000 2.529 41 A HA 0.602 4.918 4.320 -0.006 0.000 0.296 41 A C -1.350 176.274 177.584 0.067 0.000 1.205 41 A CA -0.509 51.538 52.037 0.018 0.000 0.671 41 A CB 1.291 20.393 19.000 0.170 0.000 1.301 41 A HN 0.665 nan 8.150 nan 0.000 0.450 42 C N -0.120 119.255 119.300 0.125 0.000 2.405 42 C HA 0.568 5.024 4.460 -0.006 0.000 0.365 42 C C 1.901 176.926 174.990 0.059 0.000 1.233 42 C CA 0.340 59.427 59.018 0.115 0.000 2.230 42 C CB 0.618 28.498 27.740 0.234 0.000 2.443 42 C HN 0.800 nan 8.230 nan 0.000 0.556 43 S N 2.334 118.043 115.700 0.016 0.000 2.469 43 S HA -0.125 4.342 4.470 -0.006 0.000 0.238 43 S C 1.343 175.937 174.600 -0.011 0.000 0.998 43 S CA 1.271 59.456 58.200 -0.025 0.000 0.957 43 S CB -0.281 62.882 63.200 -0.061 0.000 0.764 43 S HN 0.827 nan 8.310 nan 0.000 0.514 44 D N 1.220 121.633 120.400 0.022 0.000 2.182 44 D HA -0.074 4.562 4.640 -0.006 0.000 0.201 44 D C 0.925 177.176 176.300 -0.082 0.000 0.986 44 D CA 0.808 54.801 54.000 -0.012 0.000 0.847 44 D CB -0.401 40.422 40.800 0.037 0.000 0.942 44 D HN 0.303 nan 8.370 nan 0.000 0.467 45 S N -0.015 115.635 115.700 -0.083 0.000 3.447 45 S HA -0.242 4.224 4.470 -0.006 0.000 0.371 45 S C 1.231 175.787 174.600 -0.073 0.000 0.951 45 S CA 0.084 58.253 58.200 -0.053 0.000 1.269 45 S CB -0.468 62.706 63.200 -0.044 0.000 0.919 45 S HN 0.175 nan 8.310 nan 0.000 0.516 46 R N 0.536 120.966 120.500 -0.118 0.000 2.070 46 R HA 0.079 4.415 4.340 -0.006 0.000 0.227 46 R C 0.967 177.269 176.300 0.003 0.000 1.147 46 R CA 1.645 57.712 56.100 -0.056 0.000 0.924 46 R CB -0.781 29.468 30.300 -0.085 0.000 0.827 46 R HN 0.448 nan 8.270 nan 0.000 0.431 47 V N 4.201 124.146 119.914 0.052 0.000 2.350 47 V HA 0.235 4.351 4.120 -0.006 0.000 0.276 47 V C -2.178 173.821 176.094 -0.158 0.000 1.028 47 V CA -2.020 60.206 62.300 -0.123 0.000 0.860 47 V CB 1.302 32.938 31.823 -0.312 0.000 0.990 47 V HN 0.133 nan 8.190 nan 0.000 0.453 48 P HA 0.084 nan 4.420 nan 0.000 0.267 48 P C 0.822 177.950 177.300 -0.287 0.000 1.200 48 P CA 0.098 63.089 63.100 -0.182 0.000 0.772 48 P CB 0.763 32.353 31.700 -0.183 0.000 0.855 49 A N 2.761 125.335 122.820 -0.411 0.000 1.948 49 A HA -0.254 4.063 4.320 -0.006 0.000 0.220 49 A C 1.843 179.050 177.584 -0.628 0.000 1.177 49 A CA 1.872 53.405 52.037 -0.840 0.000 0.636 49 A CB -0.999 17.087 19.000 -1.523 0.000 0.815 49 A HN 0.556 nan 8.150 nan 0.000 0.449 50 E N -0.390 119.558 120.200 -0.420 0.000 2.072 50 E HA -0.116 4.230 4.350 -0.006 0.000 0.191 50 E C 2.010 178.457 176.600 -0.255 0.000 0.985 50 E CA 1.501 57.718 56.400 -0.305 0.000 0.801 50 E CB -0.182 29.382 29.700 -0.226 0.000 0.750 50 E HN 0.700 nan 8.360 nan 0.000 0.452 51 K N 0.496 120.750 120.400 -0.244 0.000 2.025 51 K HA -0.070 4.246 4.320 -0.006 0.000 0.207 51 K C 1.933 178.398 176.600 -0.226 0.000 1.049 51 K CA 0.916 57.078 56.287 -0.209 0.000 0.933 51 K CB -0.142 32.239 32.500 -0.197 0.000 0.714 51 K HN 0.049 nan 8.250 nan 0.000 0.438 52 L N 0.333 121.390 121.223 -0.276 0.000 2.079 52 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 52 L C 2.455 179.216 176.870 -0.181 0.000 1.081 52 L CA 1.922 56.612 54.840 -0.249 0.000 0.752 52 L CB -0.569 41.343 42.059 -0.245 0.000 0.896 52 L HN 0.504 nan 8.230 nan 0.000 0.433 53 T N -5.770 108.647 114.554 -0.228 0.000 3.000 53 T HA -0.011 4.335 4.350 -0.006 0.000 0.248 53 T C 1.081 175.687 174.700 -0.156 0.000 1.034 53 T CA 0.218 62.208 62.100 -0.184 0.000 1.060 53 T CB -0.189 68.514 68.868 -0.275 0.000 0.983 53 T HN 0.374 nan 8.240 nan 0.000 0.482 54 N N 0.974 119.575 118.700 -0.164 0.000 2.721 54 N HA -0.138 4.599 4.740 -0.006 0.000 0.249 54 N C -0.676 174.769 175.510 -0.107 0.000 1.072 54 N CA -0.097 52.878 53.050 -0.124 0.000 0.710 54 N CB -1.250 37.180 38.487 -0.094 0.000 0.993 54 N HN 0.540 nan 8.380 nan 0.000 0.547 55 L N 0.873 122.016 121.223 -0.134 0.000 2.472 55 L HA 0.148 4.484 4.340 -0.006 0.000 0.260 55 L C 0.967 177.782 176.870 -0.092 0.000 1.209 55 L CA -0.238 54.545 54.840 -0.094 0.000 0.817 55 L CB 0.396 42.388 42.059 -0.113 0.000 1.106 55 L HN 0.200 nan 8.230 nan 0.000 0.479 56 E N 1.451 121.597 120.200 -0.090 0.000 2.408 56 E HA 0.125 4.471 4.350 -0.006 0.000 0.259 56 E C -2.274 174.183 176.600 -0.238 0.000 1.110 56 E CA -1.187 55.082 56.400 -0.217 0.000 0.929 56 E CB -0.186 29.253 29.700 -0.435 0.000 0.971 56 E HN 0.278 nan 8.360 nan 0.000 0.438 57 P HA 0.063 nan 4.420 nan 0.000 0.265 57 P C 0.543 177.785 177.300 -0.098 0.000 1.193 57 P CA 0.946 63.967 63.100 -0.132 0.000 0.765 57 P CB 0.624 32.280 31.700 -0.074 0.000 0.823 58 G N 2.378 111.186 108.800 0.014 0.000 2.195 58 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.246 58 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.246 58 G C 1.039 176.045 174.900 0.177 0.000 0.984 58 G CA -0.201 44.965 45.100 0.110 0.000 0.633 58 G HN 0.494 nan 8.290 nan 0.000 0.525 59 E N -0.138 120.168 120.200 0.177 0.000 2.358 59 E HA 0.174 4.520 4.350 -0.006 0.000 0.195 59 E C 1.291 178.115 176.600 0.375 0.000 1.010 59 E CA 0.331 56.925 56.400 0.324 0.000 0.856 59 E CB 0.120 30.043 29.700 0.372 0.000 0.795 59 E HN 0.603 nan 8.360 nan 0.000 0.504 60 L N 1.106 122.481 121.223 0.253 0.000 2.275 60 L HA 0.270 4.606 4.340 -0.006 0.000 0.288 60 L C -0.240 176.827 176.870 0.329 0.000 1.046 60 L CA -0.720 54.281 54.840 0.268 0.000 0.805 60 L CB 0.692 42.790 42.059 0.065 0.000 1.193 60 L HN -0.137 nan 8.230 nan 0.000 0.426 61 F N 3.940 124.009 119.950 0.199 0.000 2.415 61 F HA 0.552 5.075 4.527 -0.006 0.000 0.348 61 F C -0.312 175.618 175.800 0.217 0.000 1.119 61 F CA -0.586 57.522 58.000 0.180 0.000 1.069 61 F CB 1.365 40.471 39.000 0.177 0.000 1.124 61 F HN -0.009 nan 8.300 nan 0.000 0.472 62 V N 5.549 125.381 119.914 -0.137 0.000 2.540 62 V HA 0.300 4.417 4.120 -0.006 0.000 0.302 62 V C -1.211 174.856 176.094 -0.046 0.000 1.035 62 V CA -0.805 61.504 62.300 0.014 0.000 0.873 62 V CB 1.625 33.465 31.823 0.027 0.000 0.992 62 V HN 0.749 nan 8.190 nan 0.000 0.428 63 H N 4.471 123.534 119.070 -0.011 0.000 2.529 63 H HA 0.728 5.282 4.556 -0.004 0.000 0.348 63 H C -0.562 174.794 175.328 0.047 0.000 1.079 63 H CA -0.627 55.410 56.048 -0.020 0.000 1.198 63 H CB 1.292 31.051 29.762 -0.004 0.000 1.521 63 H HN 0.594 nan 8.280 nan 0.000 0.514 64 R N 3.729 123.908 120.500 -0.536 0.000 2.561 64 R HA 0.340 4.677 4.340 -0.006 0.000 0.297 64 R C -0.986 175.010 176.300 -0.507 0.000 0.969 64 R CA -1.020 54.858 56.100 -0.371 0.000 0.879 64 R CB 1.398 31.613 30.300 -0.141 0.000 1.178 64 R HN 0.891 nan 8.270 nan 0.000 0.445 65 N N -0.958 117.569 118.700 -0.288 0.000 2.774 65 N HA 0.234 4.970 4.740 -0.006 0.000 0.264 65 N C -1.151 174.363 175.510 0.006 0.000 1.415 65 N CA -0.889 52.066 53.050 -0.159 0.000 0.815 65 N CB 0.980 39.470 38.487 0.005 0.000 1.514 65 N HN 0.100 nan 8.380 nan 0.000 0.523 66 V N 0.490 120.400 119.914 -0.006 0.000 2.446 66 V HA 0.430 4.547 4.120 -0.006 0.000 0.276 66 V C 1.035 177.324 176.094 0.325 0.000 1.030 66 V CA 0.523 62.890 62.300 0.111 0.000 1.033 66 V CB -0.589 31.236 31.823 0.003 0.000 0.993 66 V HN 1.201 nan 8.190 nan 0.000 0.477 67 A N 5.429 128.358 122.820 0.182 0.000 2.925 67 A HA -0.196 4.120 4.320 -0.006 0.000 0.265 67 A C 0.935 178.585 177.584 0.109 0.000 1.419 67 A CA 0.647 52.755 52.037 0.118 0.000 0.807 67 A CB -2.140 16.914 19.000 0.089 0.000 1.043 67 A HN 2.030 nan 8.150 nan 0.000 0.600 68 N N -1.717 117.060 118.700 0.129 0.000 2.686 68 N HA -0.241 4.495 4.740 -0.006 0.000 0.261 68 N C -0.271 175.283 175.510 0.074 0.000 1.001 68 N CA 1.628 54.731 53.050 0.089 0.000 0.764 68 N CB -1.427 37.081 38.487 0.034 0.000 0.898 68 N HN 0.925 nan 8.380 nan 0.000 0.544 69 Q N -0.038 119.841 119.800 0.131 0.000 2.230 69 Q HA 0.541 4.877 4.340 -0.006 0.000 0.248 69 Q C -0.117 175.886 176.000 0.006 0.000 0.915 69 Q CA -0.792 55.011 55.803 -0.001 0.000 0.900 69 Q CB 2.134 30.764 28.738 -0.180 0.000 1.229 69 Q HN 0.245 nan 8.270 nan 0.000 0.439 70 V N 4.145 124.002 119.914 -0.096 0.000 2.266 70 V HA 0.310 4.426 4.120 -0.006 0.000 0.271 70 V C -0.179 175.761 176.094 -0.257 0.000 1.032 70 V CA -0.333 61.902 62.300 -0.109 0.000 0.806 70 V CB 0.382 32.161 31.823 -0.073 0.000 1.052 70 V HN 0.647 nan 8.190 nan 0.000 0.449 71 I N 3.809 124.176 120.570 -0.339 0.000 2.428 71 I HA 0.285 4.451 4.170 -0.006 0.000 0.289 71 I C 1.649 177.568 176.117 -0.329 0.000 1.019 71 I CA -0.491 60.470 61.300 -0.564 0.000 1.351 71 I CB 1.153 38.700 38.000 -0.756 0.000 1.412 71 I HN 0.600 nan 8.210 nan 0.000 0.513 72 H N 3.149 122.076 119.070 -0.239 0.000 2.390 72 H HA -0.121 4.433 4.556 -0.004 0.000 0.298 72 H C 1.524 176.776 175.328 -0.127 0.000 1.106 72 H CA 1.965 57.918 56.048 -0.159 0.000 1.297 72 H CB -0.350 29.339 29.762 -0.121 0.000 1.375 72 H HN 0.647 nan 8.280 nan 0.000 0.509 73 T N -1.675 112.884 114.554 0.009 0.000 3.266 73 T HA 0.086 4.432 4.350 -0.006 0.000 0.278 73 T C 0.066 174.791 174.700 0.041 0.000 1.010 73 T CA -0.495 61.618 62.100 0.022 0.000 0.909 73 T CB 0.068 68.974 68.868 0.063 0.000 1.122 73 T HN -0.031 nan 8.240 nan 0.000 0.536 74 D N 0.866 121.273 120.400 0.011 0.000 2.393 74 D HA 0.251 4.887 4.640 -0.006 0.000 0.232 74 D C 0.569 176.922 176.300 0.088 0.000 1.192 74 D CA -1.216 52.845 54.000 0.101 0.000 0.882 74 D CB -0.056 40.817 40.800 0.122 0.000 1.038 74 D HN 0.188 nan 8.370 nan 0.000 0.499 75 F N 3.431 123.406 119.950 0.041 0.000 2.161 75 F HA -0.235 4.290 4.527 -0.004 0.000 0.300 75 F C 2.104 177.903 175.800 -0.002 0.000 1.089 75 F CA 1.098 59.109 58.000 0.018 0.000 1.282 75 F CB 0.094 39.108 39.000 0.023 0.000 1.010 75 F HN 0.413 nan 8.300 nan 0.000 0.485 76 N N 0.013 118.856 118.700 0.238 0.000 2.062 76 N HA -0.225 4.512 4.740 -0.006 0.000 0.191 76 N C 2.192 177.650 175.510 -0.086 0.000 1.042 76 N CA 1.836 54.955 53.050 0.115 0.000 0.845 76 N CB -1.097 37.469 38.487 0.133 0.000 1.024 76 N HN 0.405 nan 8.380 nan 0.000 0.424 77 C N 0.958 120.164 119.300 -0.156 0.000 2.429 77 C HA 0.076 4.533 4.460 -0.006 0.000 0.277 77 C C 2.865 177.738 174.990 -0.195 0.000 1.262 77 C CA 0.289 59.084 59.018 -0.372 0.000 1.733 77 C CB -1.406 26.250 27.740 -0.140 0.000 2.010 77 C HN 0.493 nan 8.230 nan 0.000 0.483 78 L N 0.448 121.595 121.223 -0.127 0.000 2.083 78 L HA -0.109 4.227 4.340 -0.006 0.000 0.209 78 L C 2.759 179.557 176.870 -0.120 0.000 1.083 78 L CA 1.831 56.584 54.840 -0.145 0.000 0.752 78 L CB -1.062 40.866 42.059 -0.218 0.000 0.899 78 L HN 0.405 nan 8.230 nan 0.000 0.433 79 S N -0.325 115.327 115.700 -0.080 0.000 2.368 79 S HA -0.145 4.322 4.470 -0.006 0.000 0.225 79 S C 2.067 176.709 174.600 0.070 0.000 1.030 79 S CA 1.109 59.320 58.200 0.018 0.000 0.999 79 S CB -0.169 63.108 63.200 0.128 0.000 0.844 79 S HN 0.175 nan 8.310 nan 0.000 0.459 80 V N 1.464 121.390 119.914 0.020 0.000 2.287 80 V HA -0.160 3.956 4.120 -0.006 0.000 0.248 80 V C 2.311 178.531 176.094 0.211 0.000 1.053 80 V CA 1.568 63.947 62.300 0.132 0.000 1.027 80 V CB -0.788 31.005 31.823 -0.050 0.000 0.646 80 V HN 0.335 nan 8.190 nan 0.000 0.447 81 V N -0.313 119.638 119.914 0.063 0.000 2.295 81 V HA -0.283 3.834 4.120 -0.006 0.000 0.246 81 V C 2.510 178.617 176.094 0.022 0.000 1.049 81 V CA 2.231 64.553 62.300 0.037 0.000 1.024 81 V CB -0.690 31.107 31.823 -0.044 0.000 0.648 81 V HN 0.557 nan 8.190 nan 0.000 0.447 82 Q N -0.728 119.077 119.800 0.009 0.000 2.084 82 Q HA -0.248 4.088 4.340 -0.006 0.000 0.202 82 Q C 2.226 178.249 176.000 0.038 0.000 0.978 82 Q CA 2.155 57.952 55.803 -0.010 0.000 0.844 82 Q CB -0.346 28.375 28.738 -0.028 0.000 0.898 82 Q HN 0.745 nan 8.270 nan 0.000 0.426 83 Y N 0.617 120.908 120.300 -0.015 0.000 2.181 83 Y HA -0.172 4.374 4.550 -0.007 0.000 0.288 83 Y C 2.185 178.020 175.900 -0.107 0.000 1.146 83 Y CA 1.913 59.996 58.100 -0.029 0.000 1.164 83 Y CB -0.492 37.997 38.460 0.048 0.000 0.982 83 Y HN 0.183 nan 8.280 nan 0.000 0.515 84 A N -0.889 121.938 122.820 0.013 0.000 1.902 84 A HA -0.141 4.176 4.320 -0.006 0.000 0.217 84 A C 2.264 179.731 177.584 -0.195 0.000 1.181 84 A CA 2.206 54.151 52.037 -0.153 0.000 0.623 84 A CB -1.163 17.903 19.000 0.109 0.000 0.818 84 A HN 0.341 nan 8.150 nan 0.000 0.443 85 V N -0.103 119.731 119.914 -0.132 0.000 2.374 85 V HA -0.085 4.032 4.120 -0.006 0.000 0.241 85 V C 1.838 177.835 176.094 -0.162 0.000 1.034 85 V CA 1.844 64.059 62.300 -0.142 0.000 1.037 85 V CB -0.575 31.166 31.823 -0.136 0.000 0.682 85 V HN 0.449 nan 8.190 nan 0.000 0.463 86 D N -0.297 120.011 120.400 -0.154 0.000 2.249 86 D HA -0.009 4.627 4.640 -0.006 0.000 0.205 86 D C 1.889 178.078 176.300 -0.185 0.000 0.962 86 D CA 0.865 54.781 54.000 -0.141 0.000 0.860 86 D CB 0.488 41.229 40.800 -0.098 0.000 0.955 86 D HN 0.331 nan 8.370 nan 0.000 0.505 87 V N 0.298 120.034 119.914 -0.298 0.000 2.743 87 V HA 0.048 4.165 4.120 -0.006 0.000 0.237 87 V C 2.271 178.098 176.094 -0.445 0.000 1.113 87 V CA 0.373 62.435 62.300 -0.397 0.000 1.141 87 V CB 0.062 31.518 31.823 -0.612 0.000 0.873 87 V HN 0.078 nan 8.190 nan 0.000 0.486 88 L N -0.117 120.769 121.223 -0.562 0.000 2.418 88 L HA 0.125 4.462 4.340 -0.006 0.000 0.218 88 L C 0.841 177.520 176.870 -0.317 0.000 1.125 88 L CA 0.323 54.880 54.840 -0.472 0.000 0.835 88 L CB -0.255 41.452 42.059 -0.587 0.000 0.953 88 L HN 0.303 nan 8.230 nan 0.000 0.454 89 K N 0.245 120.489 120.400 -0.260 0.000 3.129 89 K HA -0.165 4.151 4.320 -0.006 0.000 0.273 89 K C -0.040 176.457 176.600 -0.172 0.000 1.123 89 K CA 0.651 56.828 56.287 -0.184 0.000 0.800 89 K CB -2.446 29.964 32.500 -0.150 0.000 1.238 89 K HN 0.337 nan 8.250 nan 0.000 0.492 90 I N 1.291 121.751 120.570 -0.184 0.000 2.710 90 I HA -0.097 4.070 4.170 -0.006 0.000 0.286 90 I C 1.635 177.674 176.117 -0.130 0.000 1.181 90 I CA 0.679 61.894 61.300 -0.143 0.000 1.430 90 I CB 0.348 38.297 38.000 -0.085 0.000 1.367 90 I HN 0.149 nan 8.210 nan 0.000 0.577 91 E N 4.473 124.554 120.200 -0.198 0.000 2.481 91 E HA 0.125 4.472 4.350 -0.006 0.000 0.198 91 E C -0.661 175.676 176.600 -0.438 0.000 1.027 91 E CA 0.144 56.348 56.400 -0.326 0.000 0.900 91 E CB 0.395 29.839 29.700 -0.427 0.000 0.993 91 E HN 0.496 nan 8.360 nan 0.000 0.482 92 H N 0.165 119.311 119.070 0.127 0.000 2.934 92 H HA 0.389 4.943 4.556 -0.004 0.000 0.340 92 H C -0.649 174.822 175.328 0.238 0.000 1.008 92 H CA -0.511 55.691 56.048 0.256 0.000 1.317 92 H CB 1.284 31.241 29.762 0.325 0.000 1.670 92 H HN -0.052 nan 8.280 nan 0.000 0.516 93 I N 4.573 125.337 120.570 0.324 0.000 2.406 93 I HA 0.343 4.510 4.170 -0.006 0.000 0.290 93 I C -0.065 176.118 176.117 0.111 0.000 0.999 93 I CA -0.584 60.829 61.300 0.188 0.000 1.124 93 I CB 1.847 39.895 38.000 0.080 0.000 1.289 93 I HN 0.316 nan 8.210 nan 0.000 0.441 94 I N 6.929 127.468 120.570 -0.053 0.000 2.389 94 I HA 0.416 4.583 4.170 -0.006 0.000 0.288 94 I C -0.331 175.483 176.117 -0.506 0.000 0.999 94 I CA -0.445 60.590 61.300 -0.443 0.000 1.129 94 I CB 1.766 39.300 38.000 -0.777 0.000 1.288 94 I HN 0.374 nan 8.210 nan 0.000 0.444 95 I N 5.834 126.130 120.570 -0.457 0.000 2.315 95 I HA 0.269 4.435 4.170 -0.006 0.000 0.291 95 I C -0.420 175.425 176.117 -0.453 0.000 1.006 95 I CA -0.328 60.747 61.300 -0.375 0.000 1.265 95 I CB 1.407 39.300 38.000 -0.179 0.000 1.387 95 I HN 0.560 nan 8.210 nan 0.000 0.475 96 C N 6.167 125.172 119.300 -0.491 0.000 2.322 96 C HA 0.798 5.254 4.460 -0.006 0.000 0.324 96 C C 0.659 175.627 174.990 -0.037 0.000 1.249 96 C CA -0.214 58.629 59.018 -0.292 0.000 1.453 96 C CB -0.232 27.194 27.740 -0.523 0.000 2.145 96 C HN 0.947 nan 8.230 nan 0.000 0.466 97 G N 3.268 112.080 108.800 0.020 0.000 0.000 97 G HA2 0.753 4.709 3.960 -0.006 0.000 0.000 97 G HA3 0.753 4.709 3.960 -0.006 0.000 0.000 97 G C -1.091 173.784 174.900 -0.041 0.000 0.000 97 G CA -0.323 44.778 45.100 0.002 0.000 0.000 97 G HN 1.090 nan 8.290 nan 0.000 0.000 98 H N -3.130 115.771 119.070 -0.281 0.000 3.046 98 H HA 0.626 5.179 4.556 -0.006 0.000 0.361 98 H C -0.032 175.094 175.328 -0.337 0.000 1.235 98 H CA -0.458 55.249 56.048 -0.568 0.000 1.146 98 H CB 0.789 30.053 29.762 -0.829 0.000 1.859 98 H HN 0.689 nan 8.280 nan 0.000 0.548 99 T N -0.294 114.062 114.554 -0.329 0.000 2.813 99 T HA 0.148 4.495 4.350 -0.006 0.000 0.297 99 T C 0.606 175.201 174.700 -0.175 0.000 1.036 99 T CA -0.075 61.881 62.100 -0.240 0.000 1.044 99 T CB 0.291 69.097 68.868 -0.103 0.000 0.993 99 T HN 0.981 nan 8.240 nan 0.000 0.535 100 N N -0.837 117.786 118.700 -0.129 0.000 2.725 100 N HA -0.179 4.557 4.740 -0.006 0.000 0.251 100 N C -0.458 175.027 175.510 -0.041 0.000 1.031 100 N CA 0.398 53.475 53.050 0.045 0.000 0.720 100 N CB -1.766 36.805 38.487 0.140 0.000 0.930 100 N HN 0.903 nan 8.380 nan 0.000 0.543 101 C N -0.156 118.891 119.300 -0.420 0.000 2.482 101 C HA 0.647 5.104 4.460 -0.006 0.000 0.378 101 C C 2.255 177.157 174.990 -0.147 0.000 1.284 101 C CA 0.047 58.818 59.018 -0.411 0.000 1.826 101 C CB -0.401 26.933 27.740 -0.677 0.000 2.473 101 C HN 0.584 nan 8.230 nan 0.000 0.562 102 G N 4.302 113.157 108.800 0.092 0.000 2.432 102 G HA2 -0.045 3.911 3.960 -0.006 0.000 0.219 102 G HA3 -0.045 3.911 3.960 -0.006 0.000 0.219 102 G C 1.549 176.496 174.900 0.078 0.000 1.135 102 G CA 1.027 46.213 45.100 0.143 0.000 0.767 102 G HN 1.006 nan 8.290 nan 0.000 0.550 103 G N 1.039 109.862 108.800 0.037 0.000 2.402 103 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.216 103 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.216 103 G C 1.649 176.538 174.900 -0.018 0.000 1.162 103 G CA 0.769 45.895 45.100 0.043 0.000 0.777 103 G HN 0.306 nan 8.290 nan 0.000 0.539 104 I N 0.899 121.389 120.570 -0.134 0.000 2.179 104 I HA -0.114 4.053 4.170 -0.006 0.000 0.242 104 I C 2.492 178.483 176.117 -0.209 0.000 1.088 104 I CA 1.115 62.278 61.300 -0.227 0.000 1.357 104 I CB -1.312 36.464 38.000 -0.372 0.000 1.051 104 I HN 0.201 nan 8.210 nan 0.000 0.409 105 H N 0.993 119.997 119.070 -0.110 0.000 2.319 105 H HA -0.060 4.492 4.556 -0.006 0.000 0.299 105 H C 2.293 177.587 175.328 -0.057 0.000 1.092 105 H CA 1.689 57.680 56.048 -0.095 0.000 1.302 105 H CB -0.342 29.382 29.762 -0.064 0.000 1.373 105 H HN 0.306 nan 8.280 nan 0.000 0.497 106 A N 1.160 124.043 122.820 0.103 0.000 1.902 106 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 106 A C 2.715 180.340 177.584 0.068 0.000 1.181 106 A CA 1.841 53.926 52.037 0.080 0.000 0.623 106 A CB -0.841 18.207 19.000 0.081 0.000 0.818 106 A HN 0.445 nan 8.150 nan 0.000 0.443 107 A N -0.762 122.080 122.820 0.037 0.000 1.933 107 A HA -0.102 4.214 4.320 -0.006 0.000 0.218 107 A C 2.215 179.837 177.584 0.063 0.000 1.175 107 A CA 1.837 53.898 52.037 0.040 0.000 0.628 107 A CB -0.472 18.523 19.000 -0.009 0.000 0.814 107 A HN 0.542 nan 8.150 nan 0.000 0.444 108 M N -0.496 119.072 119.600 -0.054 0.000 2.388 108 M HA 0.138 4.614 4.480 -0.006 0.000 0.265 108 M C 1.229 177.603 176.300 0.123 0.000 1.088 108 M CA 0.404 55.617 55.300 -0.145 0.000 1.134 108 M CB -0.231 32.095 32.600 -0.458 0.000 1.384 108 M HN 0.383 nan 8.290 nan 0.000 0.447 109 A N 0.531 123.411 122.820 0.099 0.000 2.425 109 A HA -0.013 4.303 4.320 -0.006 0.000 0.242 109 A C 0.520 178.193 177.584 0.150 0.000 1.077 109 A CA -0.061 52.045 52.037 0.115 0.000 0.781 109 A CB 0.154 19.200 19.000 0.077 0.000 1.020 109 A HN 0.245 nan 8.150 nan 0.000 0.494 110 D N 0.263 120.744 120.400 0.134 0.000 2.323 110 D HA 0.013 4.649 4.640 -0.006 0.000 0.209 110 D C 0.317 176.672 176.300 0.092 0.000 0.973 110 D CA 0.809 54.883 54.000 0.124 0.000 0.874 110 D CB 0.001 40.865 40.800 0.107 0.000 0.930 110 D HN 0.547 nan 8.370 nan 0.000 0.521 111 K N 1.198 121.644 120.400 0.077 0.000 2.527 111 K HA -0.055 4.262 4.320 -0.006 0.000 0.278 111 K C -0.198 176.439 176.600 0.061 0.000 0.981 111 K CA 0.097 56.420 56.287 0.060 0.000 1.009 111 K CB 0.417 32.947 32.500 0.050 0.000 0.895 111 K HN 0.001 nan 8.250 nan 0.000 0.493 112 D N 3.632 124.063 120.400 0.051 0.000 2.352 112 D HA 0.054 4.690 4.640 -0.006 0.000 0.245 112 D C 0.382 176.709 176.300 0.044 0.000 1.224 112 D CA 0.030 54.060 54.000 0.049 0.000 0.879 112 D CB 0.448 41.273 40.800 0.041 0.000 1.057 112 D HN 0.366 nan 8.370 nan 0.000 0.491 113 L N 2.932 124.185 121.223 0.049 0.000 2.607 113 L HA 0.343 4.680 4.340 -0.006 0.000 0.228 113 L C 1.560 178.454 176.870 0.041 0.000 1.123 113 L CA 0.088 54.954 54.840 0.044 0.000 0.890 113 L CB -0.458 41.631 42.059 0.050 0.000 1.103 113 L HN 0.671 nan 8.230 nan 0.000 0.468 114 G N 0.647 109.473 108.800 0.044 0.000 2.513 114 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.227 114 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.227 114 G C 0.234 175.165 174.900 0.052 0.000 1.176 114 G CA 0.020 45.144 45.100 0.041 0.000 0.967 114 G HN -0.009 nan 8.290 nan 0.000 0.587 115 L N 0.442 121.693 121.223 0.047 0.000 2.043 115 L HA 0.059 4.395 4.340 -0.006 0.000 0.212 115 L C 2.735 179.661 176.870 0.092 0.000 1.075 115 L CA 3.069 57.945 54.840 0.060 0.000 0.752 115 L CB -0.638 41.446 42.059 0.041 0.000 0.891 115 L HN 0.822 nan 8.230 nan 0.000 0.432 116 I N -0.039 120.579 120.570 0.080 0.000 2.335 116 I HA -0.308 3.859 4.170 -0.006 0.000 0.251 116 I C 2.021 178.243 176.117 0.176 0.000 1.129 116 I CA 1.340 62.711 61.300 0.120 0.000 1.402 116 I CB -0.658 37.385 38.000 0.071 0.000 1.069 116 I HN 0.375 nan 8.210 nan 0.000 0.424 117 N N 1.202 119.976 118.700 0.125 0.000 2.149 117 N HA -0.187 4.549 4.740 -0.006 0.000 0.188 117 N C 1.542 177.122 175.510 0.117 0.000 1.019 117 N CA 1.449 54.568 53.050 0.114 0.000 0.857 117 N CB -0.504 38.033 38.487 0.084 0.000 0.997 117 N HN 0.501 nan 8.380 nan 0.000 0.426 118 N N -0.327 118.451 118.700 0.129 0.000 2.142 118 N HA -0.177 4.559 4.740 -0.006 0.000 0.186 118 N C 1.615 177.217 175.510 0.155 0.000 1.023 118 N CA 0.632 53.747 53.050 0.108 0.000 0.852 118 N CB -0.466 38.092 38.487 0.117 0.000 0.998 118 N HN 0.472 nan 8.380 nan 0.000 0.424 119 W N 1.490 122.828 121.300 0.064 0.000 2.338 119 W HA -0.116 4.540 4.660 -0.007 0.000 0.304 119 W C 0.925 177.522 176.519 0.130 0.000 1.212 119 W CA 0.659 58.077 57.345 0.122 0.000 1.264 119 W CB 0.027 29.537 29.460 0.085 0.000 1.142 119 W HN 0.006 nan 8.180 nan 0.000 0.512 120 L N 0.723 122.075 121.223 0.214 0.000 2.554 120 L HA -0.044 4.293 4.340 -0.006 0.000 0.226 120 L C 2.291 179.164 176.870 0.004 0.000 1.137 120 L CA 0.893 55.792 54.840 0.098 0.000 0.863 120 L CB -1.485 40.661 42.059 0.145 0.000 0.985 120 L HN -0.004 nan 8.230 nan 0.000 0.451 121 L N -1.261 119.932 121.223 -0.051 0.000 2.187 121 L HA -0.236 4.101 4.340 -0.006 0.000 0.213 121 L C 2.573 179.327 176.870 -0.192 0.000 1.100 121 L CA 0.824 55.592 54.840 -0.119 0.000 0.765 121 L CB -0.513 41.448 42.059 -0.163 0.000 0.904 121 L HN 0.414 nan 8.230 nan 0.000 0.437 122 H N -0.400 118.594 119.070 -0.128 0.000 2.387 122 H HA -0.104 4.448 4.556 -0.005 0.000 0.299 122 H C 2.281 177.535 175.328 -0.123 0.000 1.090 122 H CA 1.298 57.248 56.048 -0.164 0.000 1.332 122 H CB 0.202 29.780 29.762 -0.306 0.000 1.386 122 H HN 0.277 nan 8.280 nan 0.000 0.516 123 I N 0.770 121.334 120.570 -0.010 0.000 2.286 123 I HA -0.174 3.992 4.170 -0.006 0.000 0.245 123 I C 2.441 178.545 176.117 -0.021 0.000 1.104 123 I CA 0.771 62.060 61.300 -0.019 0.000 1.397 123 I CB -0.703 37.277 38.000 -0.033 0.000 1.072 123 I HN 0.150 nan 8.210 nan 0.000 0.417 124 R N 0.850 121.318 120.500 -0.053 0.000 2.105 124 R HA -0.184 4.153 4.340 -0.006 0.000 0.239 124 R C 1.846 177.893 176.300 -0.421 0.000 1.135 124 R CA 1.514 57.482 56.100 -0.221 0.000 0.967 124 R CB -0.262 29.944 30.300 -0.158 0.000 0.861 124 R HN 0.393 nan 8.270 nan 0.000 0.442 125 D N 0.647 120.978 120.400 -0.115 0.000 2.117 125 D HA -0.140 4.496 4.640 -0.006 0.000 0.197 125 D C 1.897 178.232 176.300 0.057 0.000 0.987 125 D CA 1.109 55.124 54.000 0.024 0.000 0.829 125 D CB -0.144 40.690 40.800 0.056 0.000 0.961 125 D HN 0.246 nan 8.370 nan 0.000 0.460 126 I N -0.088 120.524 120.570 0.071 0.000 2.252 126 I HA -0.228 3.939 4.170 -0.006 0.000 0.245 126 I C 2.370 178.645 176.117 0.264 0.000 1.102 126 I CA 0.576 61.985 61.300 0.180 0.000 1.385 126 I CB -0.174 37.917 38.000 0.151 0.000 1.064 126 I HN 0.120 nan 8.210 nan 0.000 0.414 127 W N 2.200 123.426 121.300 -0.124 0.000 2.318 127 W HA -0.265 4.391 4.660 -0.007 0.000 0.313 127 W C 2.121 178.623 176.519 -0.027 0.000 1.221 127 W CA 1.521 58.769 57.345 -0.161 0.000 1.266 127 W CB -0.857 28.359 29.460 -0.408 0.000 1.150 127 W HN 0.095 nan 8.180 nan 0.000 0.496 128 F N 0.817 120.821 119.950 0.091 0.000 2.325 128 F HA -0.007 4.516 4.527 -0.006 0.000 0.299 128 F C 2.387 178.180 175.800 -0.011 0.000 1.090 128 F CA 1.463 59.418 58.000 -0.075 0.000 1.392 128 F CB -1.502 37.418 39.000 -0.133 0.000 1.053 128 F HN -0.087 nan 8.300 nan 0.000 0.521 129 K N -0.382 120.111 120.400 0.154 0.000 2.147 129 K HA -0.148 4.169 4.320 -0.006 0.000 0.205 129 K C 0.732 177.189 176.600 -0.238 0.000 1.049 129 K CA 1.391 57.647 56.287 -0.051 0.000 0.936 129 K CB -0.115 32.326 32.500 -0.098 0.000 0.722 129 K HN 0.308 nan 8.250 nan 0.000 0.446 130 H N -1.475 117.701 119.070 0.176 0.000 2.467 130 H HA 0.141 4.693 4.556 -0.006 0.000 0.275 130 H C 1.200 176.657 175.328 0.214 0.000 1.131 130 H CA 0.232 56.380 56.048 0.167 0.000 0.989 130 H CB 1.029 30.872 29.762 0.135 0.000 1.696 130 H HN 0.344 nan 8.280 nan 0.000 0.574 131 G N 0.158 109.127 108.800 0.282 0.000 2.442 131 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.219 131 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.219 131 G C 1.473 176.511 174.900 0.229 0.000 1.141 131 G CA 0.509 45.766 45.100 0.261 0.000 0.763 131 G HN 0.467 nan 8.290 nan 0.000 0.554 132 H N 0.226 119.365 119.070 0.114 0.000 2.293 132 H HA 0.001 4.554 4.556 -0.006 0.000 0.300 132 H C 2.499 177.887 175.328 0.100 0.000 1.082 132 H CA 1.478 57.577 56.048 0.085 0.000 1.308 132 H CB -0.095 29.700 29.762 0.056 0.000 1.375 132 H HN 0.316 nan 8.280 nan 0.000 0.495 133 L N 0.620 121.944 121.223 0.168 0.000 1.989 133 L HA -0.194 4.142 4.340 -0.006 0.000 0.211 133 L C 2.441 179.348 176.870 0.061 0.000 1.071 133 L CA 1.272 56.169 54.840 0.096 0.000 0.749 133 L CB -0.402 41.747 42.059 0.150 0.000 0.890 133 L HN 0.246 nan 8.230 nan 0.000 0.431 134 L N -0.084 121.219 121.223 0.135 0.000 2.191 134 L HA -0.120 4.217 4.340 -0.006 0.000 0.212 134 L C 2.554 179.492 176.870 0.113 0.000 1.103 134 L CA 1.068 55.988 54.840 0.133 0.000 0.769 134 L CB -0.933 41.273 42.059 0.245 0.000 0.908 134 L HN 0.429 nan 8.230 nan 0.000 0.438 135 G N -0.456 108.402 108.800 0.095 0.000 2.484 135 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.218 135 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.218 135 G C 1.589 176.472 174.900 -0.027 0.000 1.130 135 G CA 0.160 45.288 45.100 0.045 0.000 0.784 135 G HN 0.291 nan 8.290 nan 0.000 0.543 136 K N -0.883 119.474 120.400 -0.073 0.000 2.525 136 K HA 0.208 4.524 4.320 -0.006 0.000 0.192 136 K C -0.116 176.467 176.600 -0.029 0.000 1.029 136 K CA -0.233 56.008 56.287 -0.077 0.000 1.029 136 K CB 0.096 32.532 32.500 -0.107 0.000 0.814 136 K HN 0.162 nan 8.250 nan 0.000 0.503 137 L N -0.141 121.078 121.223 -0.008 0.000 2.344 137 L HA 0.202 4.538 4.340 -0.006 0.000 0.272 137 L C 0.295 177.167 176.870 0.003 0.000 1.035 137 L CA -0.184 54.654 54.840 -0.004 0.000 0.807 137 L CB 1.666 43.722 42.059 -0.005 0.000 1.237 137 L HN -0.176 nan 8.230 nan 0.000 0.442 138 S N 2.094 117.794 115.700 -0.000 0.000 2.558 138 S HA 0.101 4.567 4.470 -0.006 0.000 0.288 138 S C -1.616 172.988 174.600 0.006 0.000 1.318 138 S CA -0.735 57.467 58.200 0.003 0.000 1.056 138 S CB 0.629 63.829 63.200 -0.000 0.000 0.853 138 S HN 0.453 nan 8.310 nan 0.000 0.505 139 P HA -0.129 nan 4.420 nan 0.000 0.215 139 P C 1.211 178.513 177.300 0.002 0.000 1.153 139 P CA 0.954 64.064 63.100 0.016 0.000 0.853 139 P CB -0.018 31.697 31.700 0.024 0.000 0.788 140 E N -0.281 119.920 120.200 0.001 0.000 2.511 140 E HA -0.113 4.233 4.350 -0.006 0.000 0.196 140 E C 1.002 177.597 176.600 -0.008 0.000 1.066 140 E CA 0.885 57.284 56.400 -0.001 0.000 0.871 140 E CB -0.437 29.264 29.700 0.001 0.000 0.863 140 E HN 0.171 nan 8.360 nan 0.000 0.520 141 K N 0.650 121.040 120.400 -0.016 0.000 2.353 141 K HA 0.212 4.528 4.320 -0.006 0.000 0.195 141 K C 1.828 178.396 176.600 -0.053 0.000 1.031 141 K CA -0.094 56.176 56.287 -0.029 0.000 1.079 141 K CB 0.395 32.882 32.500 -0.022 0.000 0.857 141 K HN 0.110 nan 8.250 nan 0.000 0.535 142 R N 0.633 121.096 120.500 -0.062 0.000 2.090 142 R HA 0.030 4.367 4.340 -0.006 0.000 0.228 142 R C 2.241 178.432 176.300 -0.182 0.000 1.110 142 R CA 1.192 57.229 56.100 -0.105 0.000 0.973 142 R CB -0.219 30.023 30.300 -0.097 0.000 0.869 142 R HN 0.081 nan 8.270 nan 0.000 0.440 143 A N 1.437 124.152 122.820 -0.176 0.000 1.902 143 A HA -0.198 4.119 4.320 -0.006 0.000 0.217 143 A C 1.423 178.856 177.584 -0.251 0.000 1.181 143 A CA 1.898 53.784 52.037 -0.252 0.000 0.623 143 A CB -0.355 18.525 19.000 -0.201 0.000 0.818 143 A HN 0.154 nan 8.150 nan 0.000 0.443 144 D N -1.328 118.968 120.400 -0.173 0.000 2.183 144 D HA -0.074 4.562 4.640 -0.006 0.000 0.203 144 D C 1.783 177.999 176.300 -0.140 0.000 0.969 144 D CA 1.318 55.224 54.000 -0.157 0.000 0.842 144 D CB -0.285 40.453 40.800 -0.103 0.000 0.957 144 D HN 0.385 nan 8.370 nan 0.000 0.484 145 M N 0.303 119.827 119.600 -0.126 0.000 2.132 145 M HA -0.056 4.421 4.480 -0.006 0.000 0.263 145 M C 1.730 177.942 176.300 -0.147 0.000 1.065 145 M CA 0.992 56.223 55.300 -0.115 0.000 1.122 145 M CB -0.409 32.138 32.600 -0.088 0.000 1.365 145 M HN 0.042 nan 8.290 nan 0.000 0.411 146 L N -0.340 120.769 121.223 -0.190 0.000 2.131 146 L HA -0.139 4.198 4.340 -0.006 0.000 0.210 146 L C 1.956 178.710 176.870 -0.194 0.000 1.092 146 L CA 2.084 56.796 54.840 -0.214 0.000 0.759 146 L CB -1.196 40.666 42.059 -0.328 0.000 0.903 146 L HN 0.402 nan 8.230 nan 0.000 0.435 147 T N -0.617 113.811 114.554 -0.211 0.000 2.708 147 T HA -0.191 4.155 4.350 -0.006 0.000 0.266 147 T C 1.876 176.492 174.700 -0.140 0.000 1.037 147 T CA 1.783 63.761 62.100 -0.204 0.000 1.146 147 T CB -0.123 68.593 68.868 -0.253 0.000 0.865 147 T HN 0.359 nan 8.240 nan 0.000 0.435 148 K N 0.608 120.936 120.400 -0.120 0.000 2.025 148 K HA 0.086 4.403 4.320 -0.006 0.000 0.207 148 K C 2.261 178.812 176.600 -0.081 0.000 1.049 148 K CA 1.080 57.319 56.287 -0.079 0.000 0.933 148 K CB -0.308 32.149 32.500 -0.071 0.000 0.714 148 K HN 0.286 nan 8.250 nan 0.000 0.438 149 I N 1.573 122.068 120.570 -0.125 0.000 2.226 149 I HA -0.297 3.869 4.170 -0.006 0.000 0.245 149 I C 2.255 178.324 176.117 -0.079 0.000 1.100 149 I CA 1.027 62.228 61.300 -0.165 0.000 1.374 149 I CB -0.374 37.450 38.000 -0.294 0.000 1.057 149 I HN 0.227 nan 8.210 nan 0.000 0.413 150 N N 0.897 119.554 118.700 -0.072 0.000 2.069 150 N HA -0.173 4.564 4.740 -0.006 0.000 0.191 150 N C 1.745 177.247 175.510 -0.013 0.000 1.031 150 N CA 1.605 54.632 53.050 -0.038 0.000 0.852 150 N CB -0.220 38.224 38.487 -0.071 0.000 1.018 150 N HN 0.091 nan 8.380 nan 0.000 0.423 151 V N 0.654 120.554 119.914 -0.023 0.000 2.295 151 V HA -0.193 3.924 4.120 -0.006 0.000 0.246 151 V C 2.413 178.533 176.094 0.042 0.000 1.049 151 V CA 1.864 64.163 62.300 -0.003 0.000 1.024 151 V CB -1.245 30.576 31.823 -0.003 0.000 0.648 151 V HN 0.503 nan 8.190 nan 0.000 0.447 152 A N -0.367 122.490 122.820 0.062 0.000 1.917 152 A HA -0.242 4.074 4.320 -0.006 0.000 0.219 152 A C 2.182 179.912 177.584 0.244 0.000 1.182 152 A CA 1.872 53.994 52.037 0.141 0.000 0.633 152 A CB -0.438 18.617 19.000 0.092 0.000 0.819 152 A HN 0.561 nan 8.150 nan 0.000 0.448 153 E N -0.329 119.996 120.200 0.208 0.000 2.106 153 E HA -0.165 4.182 4.350 -0.006 0.000 0.192 153 E C 2.165 178.844 176.600 0.131 0.000 0.984 153 E CA 1.048 57.584 56.400 0.227 0.000 0.806 153 E CB -0.287 29.527 29.700 0.190 0.000 0.750 153 E HN 0.628 nan 8.360 nan 0.000 0.458 154 Q N 0.339 120.178 119.800 0.065 0.000 2.123 154 Q HA -0.041 4.296 4.340 -0.006 0.000 0.199 154 Q C 2.526 178.541 176.000 0.025 0.000 0.966 154 Q CA 0.596 56.404 55.803 0.008 0.000 0.845 154 Q CB -0.614 28.111 28.738 -0.022 0.000 0.907 154 Q HN 0.165 nan 8.270 nan 0.000 0.439 155 V N 0.657 120.608 119.914 0.061 0.000 2.332 155 V HA -0.276 3.841 4.120 -0.006 0.000 0.248 155 V C 2.111 178.282 176.094 0.128 0.000 1.055 155 V CA 1.842 64.189 62.300 0.079 0.000 1.038 155 V CB -0.819 31.065 31.823 0.102 0.000 0.651 155 V HN 0.226 nan 8.190 nan 0.000 0.450 156 Y N 2.022 122.309 120.300 -0.021 0.000 2.128 156 Y HA -0.237 4.312 4.550 -0.003 0.000 0.284 156 Y C 2.561 178.409 175.900 -0.087 0.000 1.154 156 Y CA 1.838 59.856 58.100 -0.137 0.000 1.149 156 Y CB -0.593 37.572 38.460 -0.491 0.000 0.976 156 Y HN 0.308 nan 8.280 nan 0.000 0.505 157 N N 0.211 118.879 118.700 -0.052 0.000 2.069 157 N HA -0.194 4.542 4.740 -0.006 0.000 0.191 157 N C 1.920 177.381 175.510 -0.081 0.000 1.031 157 N CA 1.489 54.502 53.050 -0.062 0.000 0.852 157 N CB -0.939 37.515 38.487 -0.055 0.000 1.018 157 N HN 0.401 nan 8.380 nan 0.000 0.423 158 L N 0.906 122.088 121.223 -0.067 0.000 2.042 158 L HA -0.014 4.322 4.340 -0.006 0.000 0.210 158 L C 1.991 178.778 176.870 -0.138 0.000 1.076 158 L CA 1.910 56.697 54.840 -0.089 0.000 0.749 158 L CB -1.130 40.893 42.059 -0.061 0.000 0.893 158 L HN 0.188 nan 8.230 nan 0.000 0.432 159 G N -1.294 107.456 108.800 -0.083 0.000 2.534 159 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.217 159 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.217 159 G C 1.587 176.433 174.900 -0.090 0.000 1.128 159 G CA 0.432 45.507 45.100 -0.042 0.000 0.784 159 G HN 0.427 nan 8.290 nan 0.000 0.542 160 R N 0.493 120.879 120.500 -0.190 0.000 2.317 160 R HA 0.131 4.468 4.340 -0.006 0.000 0.208 160 R C 1.036 177.223 176.300 -0.189 0.000 0.914 160 R CA 0.386 56.355 56.100 -0.219 0.000 1.060 160 R CB 0.057 30.142 30.300 -0.359 0.000 1.015 160 R HN 0.348 nan 8.270 nan 0.000 0.498 161 T N -1.318 113.128 114.554 -0.180 0.000 2.903 161 T HA -0.026 4.321 4.350 -0.006 0.000 0.314 161 T C 1.572 176.169 174.700 -0.172 0.000 1.078 161 T CA -0.032 61.968 62.100 -0.166 0.000 1.114 161 T CB 1.559 70.328 68.868 -0.164 0.000 0.987 161 T HN 0.168 nan 8.240 nan 0.000 0.548 162 S N 2.175 117.786 115.700 -0.149 0.000 2.383 162 S HA -0.150 4.316 4.470 -0.006 0.000 0.229 162 S C 1.869 176.379 174.600 -0.150 0.000 1.030 162 S CA 1.055 59.177 58.200 -0.130 0.000 1.002 162 S CB -0.934 62.199 63.200 -0.111 0.000 0.829 162 S HN 0.703 nan 8.310 nan 0.000 0.467 163 I N 1.577 122.045 120.570 -0.170 0.000 2.099 163 I HA -0.155 4.011 4.170 -0.006 0.000 0.239 163 I C 2.594 178.556 176.117 -0.257 0.000 1.066 163 I CA 1.284 62.475 61.300 -0.182 0.000 1.324 163 I CB -0.618 37.281 38.000 -0.169 0.000 1.037 163 I HN 0.179 nan 8.210 nan 0.000 0.401 164 V N 0.528 120.230 119.914 -0.353 0.000 2.307 164 V HA -0.252 3.865 4.120 -0.006 0.000 0.245 164 V C 2.427 178.098 176.094 -0.704 0.000 1.045 164 V CA 1.738 63.657 62.300 -0.636 0.000 1.024 164 V CB -0.764 30.593 31.823 -0.777 0.000 0.651 164 V HN 0.362 nan 8.190 nan 0.000 0.449 165 K N 0.154 120.320 120.400 -0.389 0.000 2.063 165 K HA -0.165 4.151 4.320 -0.006 0.000 0.208 165 K C 2.416 179.000 176.600 -0.025 0.000 1.048 165 K CA 1.807 58.044 56.287 -0.083 0.000 0.928 165 K CB -0.346 32.146 32.500 -0.015 0.000 0.713 165 K HN 0.385 nan 8.250 nan 0.000 0.442 166 S N 0.786 116.431 115.700 -0.092 0.000 2.383 166 S HA -0.106 4.360 4.470 -0.006 0.000 0.227 166 S C 2.101 176.669 174.600 -0.053 0.000 1.026 166 S CA 1.086 59.253 58.200 -0.055 0.000 0.981 166 S CB -0.145 63.011 63.200 -0.073 0.000 0.818 166 S HN 0.430 nan 8.310 nan 0.000 0.472 167 A N 1.507 124.246 122.820 -0.134 0.000 1.858 167 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 167 A C 1.876 179.468 177.584 0.013 0.000 1.190 167 A CA 1.376 53.340 52.037 -0.121 0.000 0.617 167 A CB -0.978 17.879 19.000 -0.238 0.000 0.827 167 A HN 0.615 nan 8.150 nan 0.000 0.443 168 W N 0.017 121.297 121.300 -0.035 0.000 2.335 168 W HA -0.162 4.490 4.660 -0.012 0.000 0.311 168 W C 2.300 178.804 176.519 -0.024 0.000 1.213 168 W CA 1.245 58.573 57.345 -0.028 0.000 1.274 168 W CB -1.142 28.303 29.460 -0.026 0.000 1.148 168 W HN 0.673 nan 8.180 nan 0.000 0.498 169 E N 0.962 121.286 120.200 0.207 0.000 2.204 169 E HA -0.218 4.128 4.350 -0.006 0.000 0.195 169 E C 1.858 178.498 176.600 0.067 0.000 0.990 169 E CA 1.579 58.045 56.400 0.109 0.000 0.821 169 E CB -0.082 29.661 29.700 0.071 0.000 0.750 169 E HN 0.341 nan 8.360 nan 0.000 0.477 170 R N -1.122 119.413 120.500 0.057 0.000 2.388 170 R HA 0.261 4.598 4.340 -0.006 0.000 0.247 170 R C 1.133 177.455 176.300 0.037 0.000 0.931 170 R CA 0.547 56.666 56.100 0.032 0.000 1.082 170 R CB 0.212 30.517 30.300 0.010 0.000 1.135 170 R HN 0.134 nan 8.270 nan 0.000 0.525 171 G N 0.598 109.437 108.800 0.065 0.000 2.141 171 G HA2 -0.361 3.596 3.960 -0.006 0.000 0.242 171 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.242 171 G C -0.185 174.752 174.900 0.062 0.000 0.982 171 G CA 0.239 45.374 45.100 0.058 0.000 0.662 171 G HN 0.530 nan 8.290 nan 0.000 0.527 172 Q N 0.368 120.211 119.800 0.071 0.000 2.314 172 Q HA 0.415 4.752 4.340 -0.006 0.000 0.258 172 Q C 0.557 176.618 176.000 0.101 0.000 0.954 172 Q CA -0.361 55.472 55.803 0.050 0.000 0.890 172 Q CB 0.419 29.161 28.738 0.006 0.000 1.210 172 Q HN 0.354 nan 8.270 nan 0.000 0.410 173 K N 4.079 124.514 120.400 0.059 0.000 2.349 173 K HA 0.267 4.583 4.320 -0.006 0.000 0.288 173 K C -1.505 175.134 176.600 0.065 0.000 1.058 173 K CA -0.282 56.048 56.287 0.072 0.000 0.953 173 K CB 0.301 32.815 32.500 0.023 0.000 0.997 173 K HN 0.452 nan 8.250 nan 0.000 0.477 174 L N 3.423 124.753 121.223 0.178 0.000 2.588 174 L HA 0.311 4.648 4.340 -0.006 0.000 0.263 174 L C -1.488 175.581 176.870 0.332 0.000 0.935 174 L CA -0.048 54.890 54.840 0.163 0.000 0.891 174 L CB 1.983 44.075 42.059 0.056 0.000 1.318 174 L HN 0.680 nan 8.230 nan 0.000 0.409 175 S N 5.012 120.851 115.700 0.232 0.000 2.503 175 S HA 0.883 5.349 4.470 -0.006 0.000 0.301 175 S C -0.795 173.865 174.600 0.100 0.000 1.087 175 S CA -0.822 57.514 58.200 0.227 0.000 1.042 175 S CB 1.500 64.899 63.200 0.333 0.000 1.043 175 S HN 0.635 nan 8.310 nan 0.000 0.489 176 L N 3.763 124.953 121.223 -0.055 0.000 2.329 176 L HA 0.621 4.957 4.340 -0.006 0.000 0.279 176 L C -0.161 176.464 176.870 -0.409 0.000 1.014 176 L CA -0.762 54.018 54.840 -0.101 0.000 0.814 176 L CB 1.212 43.313 42.059 0.071 0.000 1.257 176 L HN 0.708 nan 8.230 nan 0.000 0.424 177 H N 1.417 120.470 119.070 -0.028 0.000 2.821 177 H HA 0.593 5.146 4.556 -0.005 0.000 0.373 177 H C -0.525 174.606 175.328 -0.328 0.000 1.165 177 H CA -0.805 55.155 56.048 -0.147 0.000 1.154 177 H CB 2.673 32.238 29.762 -0.329 0.000 1.765 177 H HN 0.745 nan 8.280 nan 0.000 0.549 178 G N 1.817 110.550 108.800 -0.110 0.000 2.753 178 G HA2 0.384 4.340 3.960 -0.006 0.000 0.282 178 G HA3 0.384 4.340 3.960 -0.006 0.000 0.282 178 G C -1.621 173.386 174.900 0.178 0.000 1.512 178 G CA -0.468 44.582 45.100 -0.084 0.000 1.076 178 G HN 0.277 nan 8.290 nan 0.000 0.545 179 W N 1.405 122.704 121.300 -0.001 0.000 2.799 179 W HA 0.763 5.420 4.660 -0.004 0.000 0.349 179 W C -0.692 175.839 176.519 0.021 0.000 1.100 179 W CA -1.381 55.978 57.345 0.024 0.000 1.174 179 W CB 1.997 31.480 29.460 0.039 0.000 1.427 179 W HN 0.317 nan 8.180 nan 0.000 0.547 180 V N 1.952 122.045 119.914 0.298 0.000 2.841 180 V HA 0.414 4.531 4.120 -0.006 0.000 0.310 180 V C -1.151 175.087 176.094 0.240 0.000 1.090 180 V CA -1.118 61.284 62.300 0.170 0.000 0.930 180 V CB 1.901 33.750 31.823 0.043 0.000 1.014 180 V HN 0.372 nan 8.190 nan 0.000 0.425 181 Y N 0.430 120.834 120.300 0.174 0.000 2.429 181 Y HA 0.722 5.268 4.550 -0.006 0.000 0.342 181 Y C -0.283 175.696 175.900 0.131 0.000 1.004 181 Y CA -1.312 56.880 58.100 0.154 0.000 1.075 181 Y CB 1.169 39.726 38.460 0.162 0.000 1.214 181 Y HN 0.589 nan 8.280 nan 0.000 0.455 182 D N 2.859 123.379 120.400 0.201 0.000 2.371 182 D HA 0.024 4.660 4.640 -0.006 0.000 0.256 182 D C 1.249 177.688 176.300 0.231 0.000 1.193 182 D CA 0.077 54.153 54.000 0.126 0.000 0.881 182 D CB 1.864 42.744 40.800 0.134 0.000 1.143 182 D HN 0.719 nan 8.370 nan 0.000 0.473 183 V N 2.246 122.251 119.914 0.151 0.000 3.026 183 V HA -0.131 3.985 4.120 -0.006 0.000 0.265 183 V C 1.331 177.518 176.094 0.154 0.000 1.121 183 V CA 0.964 63.405 62.300 0.235 0.000 1.142 183 V CB -0.457 31.471 31.823 0.175 0.000 0.730 183 V HN 0.392 nan 8.190 nan 0.000 0.503 184 N N 1.844 120.612 118.700 0.113 0.000 2.446 184 N HA -0.015 4.721 4.740 -0.006 0.000 0.179 184 N C 1.061 176.602 175.510 0.052 0.000 1.054 184 N CA 1.518 54.612 53.050 0.073 0.000 0.905 184 N CB 0.183 38.708 38.487 0.064 0.000 0.973 184 N HN 0.975 nan 8.380 nan 0.000 0.448 185 D N -3.241 117.196 120.400 0.062 0.000 2.410 185 D HA 0.163 4.799 4.640 -0.006 0.000 0.275 185 D C 1.118 177.279 176.300 -0.232 0.000 1.152 185 D CA 0.537 54.512 54.000 -0.043 0.000 0.825 185 D CB -0.185 40.671 40.800 0.095 0.000 1.312 185 D HN 0.005 nan 8.370 nan 0.000 0.532 186 G N -0.028 108.744 108.800 -0.046 0.000 2.184 186 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.264 186 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.264 186 G C -0.051 174.751 174.900 -0.164 0.000 0.975 186 G CA 0.181 45.191 45.100 -0.149 0.000 0.642 186 G HN 0.363 nan 8.290 nan 0.000 0.536 187 F N 0.852 120.839 119.950 0.063 0.000 2.506 187 F HA 0.463 4.986 4.527 -0.006 0.000 0.371 187 F C 1.353 177.199 175.800 0.076 0.000 1.078 187 F CA -0.680 57.338 58.000 0.030 0.000 1.195 187 F CB 0.627 39.635 39.000 0.013 0.000 1.099 187 F HN -0.061 nan 8.300 nan 0.000 0.548 188 L N 5.014 126.363 121.223 0.210 0.000 2.410 188 L HA 0.270 4.606 4.340 -0.006 0.000 0.273 188 L C -0.410 176.462 176.870 0.003 0.000 1.144 188 L CA -0.401 54.515 54.840 0.127 0.000 0.863 188 L CB 0.517 42.553 42.059 -0.039 0.000 1.140 188 L HN 0.314 nan 8.230 nan 0.000 0.463 189 V N 2.236 122.181 119.914 0.051 0.000 2.495 189 V HA 0.216 4.333 4.120 -0.006 0.000 0.298 189 V C -0.215 175.887 176.094 0.013 0.000 1.031 189 V CA -0.820 61.476 62.300 -0.006 0.000 0.871 189 V CB 1.964 33.812 31.823 0.041 0.000 0.988 189 V HN 0.605 nan 8.190 nan 0.000 0.432 190 D N 3.360 123.733 120.400 -0.044 0.000 2.351 190 D HA 0.156 4.793 4.640 -0.006 0.000 0.251 190 D C 0.735 177.118 176.300 0.139 0.000 1.137 190 D CA -0.035 54.031 54.000 0.110 0.000 0.879 190 D CB 1.533 42.372 40.800 0.065 0.000 1.181 190 D HN 0.430 nan 8.370 nan 0.000 0.448 191 Q N 2.536 122.456 119.800 0.200 0.000 2.360 191 Q HA 0.194 4.531 4.340 -0.006 0.000 0.202 191 Q C 1.328 177.381 176.000 0.087 0.000 0.915 191 Q CA 0.662 56.533 55.803 0.113 0.000 0.943 191 Q CB 0.949 29.748 28.738 0.101 0.000 1.064 191 Q HN 0.838 nan 8.270 nan 0.000 0.511 192 G N -0.114 108.758 108.800 0.120 0.000 2.284 192 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.216 192 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.216 192 G C 0.156 175.116 174.900 0.100 0.000 1.009 192 G CA 0.030 45.182 45.100 0.086 0.000 0.625 192 G HN 0.195 nan 8.290 nan 0.000 0.501 193 V N 2.891 122.879 119.914 0.123 0.000 2.389 193 V HA 0.710 4.827 4.120 -0.006 0.000 0.264 193 V C 0.385 176.557 176.094 0.130 0.000 1.049 193 V CA 0.236 62.619 62.300 0.138 0.000 0.932 193 V CB 1.343 33.278 31.823 0.186 0.000 1.011 193 V HN 0.435 nan 8.190 nan 0.000 0.475 194 M N 5.036 124.697 119.600 0.102 0.000 2.213 194 M HA 0.709 5.185 4.480 -0.006 0.000 0.286 194 M C -0.943 175.370 176.300 0.022 0.000 1.008 194 M CA -0.371 54.955 55.300 0.043 0.000 0.937 194 M CB 1.878 34.539 32.600 0.102 0.000 1.600 194 M HN 0.668 nan 8.290 nan 0.000 0.450 195 A N 2.978 125.804 122.820 0.011 0.000 2.356 195 A HA 0.715 5.031 4.320 -0.006 0.000 0.310 195 A C 0.409 178.002 177.584 0.014 0.000 1.075 195 A CA -0.342 51.705 52.037 0.016 0.000 0.746 195 A CB 0.762 19.860 19.000 0.164 0.000 1.221 195 A HN 0.857 nan 8.150 nan 0.000 0.443 196 T N -1.759 112.669 114.554 -0.209 0.000 3.040 196 T HA 0.475 4.821 4.350 -0.006 0.000 0.266 196 T C 0.378 174.457 174.700 -1.035 0.000 1.005 196 T CA 0.548 62.491 62.100 -0.261 0.000 0.906 196 T CB -0.705 68.093 68.868 -0.116 0.000 1.082 196 T HN 1.767 nan 8.240 nan 0.000 0.531 197 S N -0.534 114.215 115.700 -1.584 0.000 2.627 197 S HA 0.560 5.027 4.470 -0.006 0.000 0.268 197 S C 0.206 174.043 174.600 -1.272 0.000 1.130 197 S CA -0.955 56.244 58.200 -1.668 0.000 0.819 197 S CB 1.948 64.734 63.200 -0.689 0.000 1.100 197 S HN 0.026 nan 8.310 nan 0.000 0.465 198 R N 0.850 120.986 120.500 -0.606 0.000 2.092 198 R HA 0.088 4.425 4.340 -0.006 0.000 0.231 198 R C 1.892 178.133 176.300 -0.099 0.000 1.119 198 R CA 2.219 58.242 56.100 -0.128 0.000 0.970 198 R CB -0.717 29.623 30.300 0.067 0.000 0.864 198 R HN 0.817 nan 8.270 nan 0.000 0.440 199 E N -0.950 119.167 120.200 -0.138 0.000 2.051 199 E HA -0.156 4.190 4.350 -0.006 0.000 0.192 199 E C 1.648 178.205 176.600 -0.072 0.000 0.991 199 E CA 1.927 58.282 56.400 -0.075 0.000 0.799 199 E CB -0.023 29.631 29.700 -0.076 0.000 0.748 199 E HN 0.614 nan 8.360 nan 0.000 0.449 200 T N -0.027 114.439 114.554 -0.147 0.000 2.915 200 T HA -0.128 4.218 4.350 -0.006 0.000 0.269 200 T C 1.935 176.614 174.700 -0.034 0.000 1.071 200 T CA 0.599 62.639 62.100 -0.101 0.000 1.132 200 T CB -0.207 68.573 68.868 -0.147 0.000 0.878 200 T HN 0.020 nan 8.240 nan 0.000 0.479 201 L N 1.071 122.272 121.223 -0.036 0.000 2.017 201 L HA -0.003 4.333 4.340 -0.006 0.000 0.208 201 L C 2.659 179.661 176.870 0.220 0.000 1.073 201 L CA 1.809 56.728 54.840 0.132 0.000 0.745 201 L CB -0.595 41.589 42.059 0.208 0.000 0.894 201 L HN 0.033 nan 8.230 nan 0.000 0.432 202 E N 0.002 120.313 120.200 0.185 0.000 2.058 202 E HA -0.211 4.136 4.350 -0.006 0.000 0.194 202 E C 2.285 178.970 176.600 0.142 0.000 0.997 202 E CA 1.930 58.458 56.400 0.212 0.000 0.801 202 E CB -0.354 29.434 29.700 0.146 0.000 0.746 202 E HN 0.595 nan 8.360 nan 0.000 0.450 203 I N 1.008 121.626 120.570 0.079 0.000 2.142 203 I HA -0.286 3.880 4.170 -0.006 0.000 0.240 203 I C 2.587 178.726 176.117 0.037 0.000 1.078 203 I CA 1.546 62.870 61.300 0.041 0.000 1.343 203 I CB -0.445 37.565 38.000 0.016 0.000 1.046 203 I HN 0.084 nan 8.210 nan 0.000 0.405 204 S N 0.279 116.013 115.700 0.057 0.000 2.383 204 S HA -0.262 4.205 4.470 -0.006 0.000 0.227 204 S C 2.151 176.784 174.600 0.054 0.000 1.026 204 S CA 0.923 59.155 58.200 0.053 0.000 0.981 204 S CB -0.907 62.335 63.200 0.069 0.000 0.818 204 S HN 0.531 nan 8.310 nan 0.000 0.472 205 Y N 2.681 122.962 120.300 -0.032 0.000 2.145 205 Y HA 0.016 4.563 4.550 -0.004 0.000 0.286 205 Y C 2.572 178.388 175.900 -0.139 0.000 1.145 205 Y CA 1.605 59.631 58.100 -0.123 0.000 1.148 205 Y CB -0.458 37.803 38.460 -0.332 0.000 0.981 205 Y HN 0.115 nan 8.280 nan 0.000 0.507 206 R N 0.073 120.434 120.500 -0.232 0.000 2.083 206 R HA -0.187 4.149 4.340 -0.006 0.000 0.237 206 R C 1.874 178.047 176.300 -0.212 0.000 1.137 206 R CA 1.587 57.532 56.100 -0.257 0.000 0.951 206 R CB -0.451 29.809 30.300 -0.066 0.000 0.851 206 R HN 0.414 nan 8.270 nan 0.000 0.434 207 N N 0.537 119.164 118.700 -0.123 0.000 2.166 207 N HA -0.118 4.618 4.740 -0.006 0.000 0.186 207 N C 1.567 177.014 175.510 -0.106 0.000 1.019 207 N CA 1.420 54.419 53.050 -0.085 0.000 0.856 207 N CB -0.300 38.163 38.487 -0.039 0.000 0.993 207 N HN 0.224 nan 8.380 nan 0.000 0.426 208 A N 1.057 123.793 122.820 -0.140 0.000 1.898 208 A HA -0.037 4.279 4.320 -0.006 0.000 0.216 208 A C 2.038 179.521 177.584 -0.168 0.000 1.181 208 A CA 0.797 52.761 52.037 -0.122 0.000 0.620 208 A CB -0.325 18.621 19.000 -0.090 0.000 0.819 208 A HN 0.084 nan 8.150 nan 0.000 0.442 209 I N 0.159 120.556 120.570 -0.288 0.000 2.252 209 I HA -0.200 3.967 4.170 -0.006 0.000 0.245 209 I C 2.928 178.968 176.117 -0.129 0.000 1.102 209 I CA 1.330 62.485 61.300 -0.243 0.000 1.385 209 I CB -1.682 36.124 38.000 -0.324 0.000 1.064 209 I HN 0.349 nan 8.210 nan 0.000 0.414 210 A N 0.795 123.540 122.820 -0.124 0.000 1.908 210 A HA -0.217 4.099 4.320 -0.006 0.000 0.218 210 A C 2.523 180.077 177.584 -0.050 0.000 1.181 210 A CA 1.471 53.468 52.037 -0.068 0.000 0.627 210 A CB -0.585 18.378 19.000 -0.063 0.000 0.818 210 A HN 0.307 nan 8.150 nan 0.000 0.445 211 R N -0.802 119.663 120.500 -0.058 0.000 2.073 211 R HA -0.024 4.312 4.340 -0.006 0.000 0.234 211 R C 1.907 178.184 176.300 -0.039 0.000 1.134 211 R CA 1.223 57.299 56.100 -0.041 0.000 0.952 211 R CB -0.385 29.893 30.300 -0.037 0.000 0.850 211 R HN 0.400 nan 8.270 nan 0.000 0.433 212 L N 0.600 121.791 121.223 -0.054 0.000 2.265 212 L HA -0.088 4.248 4.340 -0.006 0.000 0.215 212 L C 1.769 178.618 176.870 -0.035 0.000 1.117 212 L CA 1.443 56.251 54.840 -0.053 0.000 0.782 212 L CB -0.641 41.368 42.059 -0.085 0.000 0.914 212 L HN 0.157 nan 8.230 nan 0.000 0.441 213 S N -0.555 115.132 115.700 -0.023 0.000 2.562 213 S HA 0.151 4.618 4.470 -0.006 0.000 0.221 213 S C 1.021 175.624 174.600 0.006 0.000 0.975 213 S CA 0.036 58.240 58.200 0.006 0.000 0.918 213 S CB 0.010 63.225 63.200 0.024 0.000 0.772 213 S HN 0.240 nan 8.310 nan 0.000 0.531 214 I N 3.091 123.657 120.570 -0.006 0.000 2.269 214 I HA 0.188 4.355 4.170 -0.006 0.000 0.293 214 I C -0.578 175.535 176.117 -0.007 0.000 1.106 214 I CA -0.162 61.135 61.300 -0.004 0.000 1.248 214 I CB 0.367 38.363 38.000 -0.008 0.000 1.444 214 I HN 0.005 nan 8.210 nan 0.000 0.497 215 L N 5.443 126.664 121.223 -0.004 0.000 2.305 215 L HA 0.290 4.627 4.340 -0.006 0.000 0.281 215 L C 0.106 176.971 176.870 -0.008 0.000 1.085 215 L CA -0.656 54.179 54.840 -0.008 0.000 0.813 215 L CB 0.456 42.510 42.059 -0.007 0.000 1.157 215 L HN 0.440 nan 8.230 nan 0.000 0.436 216 D N 1.998 122.392 120.400 -0.010 0.000 2.414 216 D HA -0.033 4.603 4.640 -0.006 0.000 0.242 216 D C 0.996 177.291 176.300 -0.008 0.000 1.129 216 D CA 0.020 54.015 54.000 -0.009 0.000 0.885 216 D CB 1.261 42.055 40.800 -0.011 0.000 1.198 216 D HN 0.490 nan 8.370 nan 0.000 0.437 217 E N 1.445 121.641 120.200 -0.006 0.000 2.338 217 E HA -0.156 4.191 4.350 -0.006 0.000 0.197 217 E C 1.024 177.621 176.600 -0.005 0.000 1.007 217 E CA 0.631 57.028 56.400 -0.005 0.000 0.849 217 E CB 0.323 30.020 29.700 -0.004 0.000 0.774 217 E HN 0.482 nan 8.360 nan 0.000 0.506 218 E N 0.230 120.427 120.200 -0.006 0.000 2.097 218 E HA -0.204 4.143 4.350 -0.006 0.000 0.196 218 E C 1.521 178.118 176.600 -0.006 0.000 1.000 218 E CA 1.655 58.052 56.400 -0.005 0.000 0.804 218 E CB -0.290 29.407 29.700 -0.005 0.000 0.740 218 E HN 0.326 nan 8.360 nan 0.000 0.454 219 N N 0.079 118.774 118.700 -0.008 0.000 2.422 219 N HA 0.117 4.854 4.740 -0.006 0.000 0.181 219 N C 0.427 175.932 175.510 -0.009 0.000 1.080 219 N CA -0.096 52.949 53.050 -0.010 0.000 0.893 219 N CB 0.255 38.734 38.487 -0.014 0.000 0.973 219 N HN 0.051 nan 8.380 nan 0.000 0.456 220 I N 0.000 120.566 120.570 -0.007 0.000 2.984 220 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 220 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 220 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494