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_B 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 RLSILDEEN 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 2.477 122.891 120.400 0.023 0.000 2.158 2 D HA -0.147 4.495 4.640 0.004 0.000 0.197 2 D C 1.298 177.618 176.300 0.034 0.000 0.995 2 D CA 1.534 55.550 54.000 0.026 0.000 0.846 2 D CB 0.243 41.053 40.800 0.017 0.000 0.941 2 D HN 0.515 nan 8.370 nan 0.000 0.456 3 K N 0.238 120.654 120.400 0.027 0.000 2.074 3 K HA -0.145 4.177 4.320 0.004 0.000 0.209 3 K C 2.071 178.694 176.600 0.037 0.000 1.048 3 K CA 0.696 56.997 56.287 0.023 0.000 0.926 3 K CB -0.115 32.392 32.500 0.012 0.000 0.713 3 K HN 0.247 nan 8.250 nan 0.000 0.444 4 I N 1.485 122.092 120.570 0.061 0.000 2.333 4 I HA -0.186 3.987 4.170 0.004 0.000 0.246 4 I C 2.057 178.295 176.117 0.202 0.000 1.106 4 I CA 1.193 62.560 61.300 0.111 0.000 1.411 4 I CB -0.742 37.337 38.000 0.133 0.000 1.082 4 I HN 0.153 nan 8.210 nan 0.000 0.420 5 K N 0.411 120.904 120.400 0.155 0.000 2.063 5 K HA -0.265 4.058 4.320 0.004 0.000 0.208 5 K C 2.098 178.788 176.600 0.151 0.000 1.048 5 K CA 1.455 57.834 56.287 0.152 0.000 0.928 5 K CB -0.236 32.304 32.500 0.068 0.000 0.713 5 K HN 0.126 nan 8.250 nan 0.000 0.442 6 Q N 1.505 121.362 119.800 0.096 0.000 2.084 6 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 6 Q C 1.926 177.972 176.000 0.077 0.000 0.978 6 Q CA 1.350 57.196 55.803 0.073 0.000 0.844 6 Q CB -0.354 28.408 28.738 0.041 0.000 0.898 6 Q HN 0.369 nan 8.270 nan 0.000 0.426 7 L N -0.800 120.456 121.223 0.054 0.000 2.042 7 L HA -0.173 4.170 4.340 0.004 0.000 0.210 7 L C 1.865 178.717 176.870 -0.030 0.000 1.076 7 L CA 1.343 56.167 54.840 -0.026 0.000 0.749 7 L CB -0.258 41.742 42.059 -0.099 0.000 0.893 7 L HN 0.261 nan 8.230 nan 0.000 0.432 8 F N -0.360 119.616 119.950 0.043 0.000 2.186 8 F HA -0.160 4.369 4.527 0.003 0.000 0.299 8 F C 2.503 178.367 175.800 0.108 0.000 1.090 8 F CA 1.214 59.258 58.000 0.072 0.000 1.307 8 F CB -0.688 38.344 39.000 0.053 0.000 1.019 8 F HN 0.151 nan 8.300 nan 0.000 0.489 9 A N 0.183 123.156 122.820 0.255 0.000 1.898 9 A HA -0.185 4.138 4.320 0.004 0.000 0.216 9 A C 2.070 179.769 177.584 0.191 0.000 1.181 9 A CA 1.843 53.991 52.037 0.184 0.000 0.620 9 A CB -0.752 18.312 19.000 0.107 0.000 0.819 9 A HN 0.330 nan 8.150 nan 0.000 0.442 10 N N 0.674 119.457 118.700 0.138 0.000 2.069 10 N HA -0.186 4.556 4.740 0.004 0.000 0.191 10 N C 1.712 177.331 175.510 0.181 0.000 1.031 10 N CA 1.507 54.629 53.050 0.121 0.000 0.852 10 N CB -0.728 37.786 38.487 0.044 0.000 1.018 10 N HN 0.720 nan 8.380 nan 0.000 0.423 11 N N -0.019 118.777 118.700 0.161 0.000 2.058 11 N HA -0.222 4.520 4.740 0.004 0.000 0.191 11 N C 1.855 177.562 175.510 0.329 0.000 1.037 11 N CA 1.036 54.218 53.050 0.221 0.000 0.848 11 N CB -0.344 38.201 38.487 0.096 0.000 1.021 11 N HN 0.305 nan 8.380 nan 0.000 0.422 12 Y N 1.465 121.879 120.300 0.191 0.000 2.165 12 Y HA -0.222 4.330 4.550 0.004 0.000 0.286 12 Y C 3.084 179.051 175.900 0.112 0.000 1.155 12 Y CA 2.228 60.417 58.100 0.148 0.000 1.164 12 Y CB -0.641 37.897 38.460 0.130 0.000 0.978 12 Y HN 0.113 nan 8.280 nan 0.000 0.513 13 S N -0.420 115.500 115.700 0.368 0.000 2.359 13 S HA -0.289 4.183 4.470 0.004 0.000 0.224 13 S C 1.809 176.496 174.600 0.146 0.000 1.035 13 S CA 1.721 60.071 58.200 0.249 0.000 1.018 13 S CB -0.915 62.414 63.200 0.215 0.000 0.876 13 S HN 0.746 nan 8.310 nan 0.000 0.448 14 W N 1.950 123.258 121.300 0.013 0.000 2.379 14 W HA 0.076 4.739 4.660 0.004 0.000 0.307 14 W C 2.390 178.875 176.519 -0.058 0.000 1.200 14 W CA 1.563 58.895 57.345 -0.021 0.000 1.297 14 W CB -0.906 28.541 29.460 -0.022 0.000 1.140 14 W HN 0.318 nan 8.180 nan 0.000 0.507 15 A N 0.169 122.804 122.820 -0.308 0.000 1.902 15 A HA -0.245 4.077 4.320 0.004 0.000 0.217 15 A C 1.926 179.185 177.584 -0.542 0.000 1.181 15 A CA 2.071 53.699 52.037 -0.682 0.000 0.623 15 A CB -1.138 17.695 19.000 -0.278 0.000 0.818 15 A HN 0.482 nan 8.150 nan 0.000 0.443 16 Q N 0.026 119.550 119.800 -0.460 0.000 2.020 16 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 16 Q C 2.211 178.051 176.000 -0.266 0.000 0.982 16 Q CA 2.254 57.817 55.803 -0.399 0.000 0.838 16 Q CB -0.349 28.142 28.738 -0.412 0.000 0.899 16 Q HN 0.651 nan 8.270 nan 0.000 0.423 17 R N -0.811 119.556 120.500 -0.223 0.000 2.119 17 R HA -0.227 4.115 4.340 0.004 0.000 0.246 17 R C 2.063 178.221 176.300 -0.238 0.000 1.146 17 R CA 2.022 58.017 56.100 -0.175 0.000 0.962 17 R CB -0.305 29.924 30.300 -0.119 0.000 0.863 17 R HN 0.363 nan 8.270 nan 0.000 0.442 18 M N 0.849 120.207 119.600 -0.404 0.000 2.175 18 M HA -0.104 4.379 4.480 0.004 0.000 0.264 18 M C 2.186 178.323 176.300 -0.272 0.000 1.063 18 M CA 1.743 56.801 55.300 -0.403 0.000 1.119 18 M CB -0.102 32.079 32.600 -0.699 0.000 1.377 18 M HN 0.103 nan 8.290 nan 0.000 0.415 19 K N 0.283 120.521 120.400 -0.270 0.000 2.002 19 K HA -0.201 4.121 4.320 0.004 0.000 0.209 19 K C 1.501 178.024 176.600 -0.129 0.000 1.048 19 K CA 1.883 58.058 56.287 -0.187 0.000 0.930 19 K CB -0.283 32.105 32.500 -0.187 0.000 0.714 19 K HN 0.559 nan 8.250 nan 0.000 0.438 20 E N 0.227 120.355 120.200 -0.120 0.000 2.502 20 E HA -0.043 4.310 4.350 0.004 0.000 0.194 20 E C 0.337 176.895 176.600 -0.070 0.000 1.062 20 E CA 0.029 56.381 56.400 -0.080 0.000 0.867 20 E CB 0.199 29.862 29.700 -0.062 0.000 0.888 20 E HN 0.374 nan 8.360 nan 0.000 0.510 30 A N -0.232 122.654 122.820 0.110 0.000 2.070 30 A HA -0.113 4.210 4.320 0.004 0.000 0.220 30 A C 1.527 179.164 177.584 0.089 0.000 1.159 30 A CA 1.913 54.003 52.037 0.088 0.000 0.656 30 A CB -0.592 18.444 19.000 0.059 0.000 0.800 30 A HN 0.578 nan 8.150 nan 0.000 0.453 31 D N -0.719 119.752 120.400 0.119 0.000 2.347 31 D HA -0.008 4.634 4.640 0.004 0.000 0.215 31 D C 0.096 176.363 176.300 -0.054 0.000 0.976 31 D CA 0.683 54.711 54.000 0.046 0.000 0.884 31 D CB -0.164 40.667 40.800 0.051 0.000 0.915 31 D HN 0.595 nan 8.370 nan 0.000 0.526 32 H N 0.944 120.052 119.070 0.064 0.000 2.360 32 H HA 0.230 4.788 4.556 0.004 0.000 0.233 32 H C 0.764 176.129 175.328 0.062 0.000 1.473 32 H CA -0.115 55.983 56.048 0.083 0.000 1.352 32 H CB 0.777 30.601 29.762 0.103 0.000 1.493 32 H HN 0.095 nan 8.280 nan 0.000 0.533 33 Q N 0.470 120.328 119.800 0.097 0.000 2.269 33 Q HA 0.040 4.382 4.340 0.004 0.000 0.201 33 Q C 0.160 176.178 176.000 0.031 0.000 0.946 33 Q CA 0.723 56.566 55.803 0.067 0.000 0.877 33 Q CB 0.678 29.439 28.738 0.038 0.000 0.963 33 Q HN 0.256 nan 8.270 nan 0.000 0.472 34 T N 3.834 118.373 114.554 -0.025 0.000 2.772 34 T HA 0.308 4.660 4.350 0.004 0.000 0.288 34 T C -2.489 172.074 174.700 -0.228 0.000 0.994 34 T CA -1.376 60.640 62.100 -0.139 0.000 0.951 34 T CB 1.877 70.617 68.868 -0.214 0.000 0.933 34 T HN 0.025 nan 8.240 nan 0.000 0.447 35 P HA 0.230 nan 4.420 nan 0.000 0.272 35 P C -0.263 176.871 177.300 -0.276 0.000 1.230 35 P CA -0.247 62.835 63.100 -0.030 0.000 0.788 35 P CB 0.981 32.781 31.700 0.167 0.000 0.949 36 H N -1.062 118.047 119.070 0.064 0.000 2.755 36 H HA 0.276 4.834 4.556 0.004 0.000 0.273 36 H C -0.472 174.648 175.328 -0.347 0.000 1.055 36 H CA 0.263 56.197 56.048 -0.191 0.000 1.191 36 H CB -0.095 29.477 29.762 -0.317 0.000 1.536 36 H HN 0.372 nan 8.280 nan 0.000 0.529 37 Y N 0.189 120.654 120.300 0.274 0.000 2.457 37 Y HA 0.304 4.856 4.550 0.004 0.000 0.343 37 Y C -0.986 175.094 175.900 0.300 0.000 0.994 37 Y CA -1.438 56.841 58.100 0.298 0.000 1.031 37 Y CB 1.796 40.447 38.460 0.317 0.000 1.246 37 Y HN -0.116 nan 8.280 nan 0.000 0.449 38 L N 4.148 125.628 121.223 0.429 0.000 2.264 38 L HA 0.401 4.743 4.340 0.004 0.000 0.289 38 L C -1.266 175.832 176.870 0.381 0.000 1.044 38 L CA -0.784 54.301 54.840 0.407 0.000 0.807 38 L CB 0.517 42.765 42.059 0.315 0.000 1.192 38 L HN 0.782 nan 8.230 nan 0.000 0.425 39 W N 8.450 129.849 121.300 0.165 0.000 2.294 39 W HA 0.441 5.102 4.660 0.003 0.000 0.314 39 W C -1.397 175.172 176.519 0.084 0.000 1.044 39 W CA -0.830 56.566 57.345 0.085 0.000 1.284 39 W CB 1.280 30.776 29.460 0.060 0.000 1.231 39 W HN 0.425 nan 8.180 nan 0.000 0.419 40 I N 6.442 126.977 120.570 -0.058 0.000 2.312 40 I HA 0.513 4.685 4.170 0.004 0.000 0.290 40 I C 0.297 176.340 176.117 -0.123 0.000 1.008 40 I CA -0.117 61.192 61.300 0.015 0.000 1.226 40 I CB 0.892 38.919 38.000 0.046 0.000 1.371 40 I HN 0.419 nan 8.210 nan 0.000 0.468 41 A N 5.129 127.959 122.820 0.016 0.000 2.534 41 A HA 0.612 4.934 4.320 0.004 0.000 0.300 41 A C -1.321 176.316 177.584 0.088 0.000 1.223 41 A CA -0.510 51.559 52.037 0.054 0.000 0.666 41 A CB 1.320 20.467 19.000 0.245 0.000 1.316 41 A HN 0.671 nan 8.150 nan 0.000 0.468 42 C N -0.206 119.176 119.300 0.137 0.000 2.405 42 C HA 0.578 5.040 4.460 0.004 0.000 0.365 42 C C 1.917 176.940 174.990 0.055 0.000 1.233 42 C CA 0.349 59.440 59.018 0.121 0.000 2.230 42 C CB 0.654 28.538 27.740 0.239 0.000 2.443 42 C HN 0.805 nan 8.230 nan 0.000 0.556 43 S N 2.305 118.015 115.700 0.017 0.000 2.442 43 S HA -0.129 4.343 4.470 0.004 0.000 0.236 43 S C 1.361 175.951 174.600 -0.016 0.000 1.007 43 S CA 1.422 59.607 58.200 -0.026 0.000 0.965 43 S CB -0.286 62.880 63.200 -0.058 0.000 0.773 43 S HN 0.837 nan 8.310 nan 0.000 0.504 44 D N 1.159 121.568 120.400 0.016 0.000 2.190 44 D HA -0.087 4.555 4.640 0.004 0.000 0.200 44 D C 0.991 177.237 176.300 -0.091 0.000 0.992 44 D CA 0.959 54.948 54.000 -0.018 0.000 0.854 44 D CB -0.437 40.386 40.800 0.038 0.000 0.936 44 D HN 0.323 nan 8.370 nan 0.000 0.462 45 S N -0.128 115.508 115.700 -0.106 0.000 3.477 45 S HA -0.245 4.227 4.470 0.004 0.000 0.371 45 S C 1.219 175.772 174.600 -0.078 0.000 0.965 45 S CA 0.158 58.318 58.200 -0.067 0.000 1.239 45 S CB -0.504 62.665 63.200 -0.051 0.000 0.918 45 S HN 0.176 nan 8.310 nan 0.000 0.498 46 R N 0.473 120.901 120.500 -0.121 0.000 2.070 46 R HA 0.068 4.411 4.340 0.004 0.000 0.227 46 R C 0.986 177.294 176.300 0.013 0.000 1.147 46 R CA 1.700 57.772 56.100 -0.047 0.000 0.924 46 R CB -0.787 29.478 30.300 -0.059 0.000 0.827 46 R HN 0.458 nan 8.270 nan 0.000 0.431 47 V N 4.300 124.261 119.914 0.078 0.000 2.350 47 V HA 0.224 4.347 4.120 0.004 0.000 0.276 47 V C -2.186 173.819 176.094 -0.148 0.000 1.028 47 V CA -1.987 60.259 62.300 -0.090 0.000 0.860 47 V CB 1.218 32.893 31.823 -0.247 0.000 0.990 47 V HN 0.130 nan 8.190 nan 0.000 0.453 48 P HA 0.092 nan 4.420 nan 0.000 0.266 48 P C 0.849 177.974 177.300 -0.291 0.000 1.195 48 P CA 0.101 63.091 63.100 -0.185 0.000 0.768 48 P CB 0.808 32.398 31.700 -0.184 0.000 0.838 49 A N 3.204 125.781 122.820 -0.405 0.000 1.948 49 A HA -0.268 4.055 4.320 0.004 0.000 0.220 49 A C 1.857 179.059 177.584 -0.637 0.000 1.177 49 A CA 1.916 53.462 52.037 -0.817 0.000 0.636 49 A CB -1.037 17.094 19.000 -1.448 0.000 0.815 49 A HN 0.555 nan 8.150 nan 0.000 0.449 50 E N -0.453 119.488 120.200 -0.432 0.000 2.106 50 E HA -0.127 4.226 4.350 0.004 0.000 0.192 50 E C 1.994 178.434 176.600 -0.266 0.000 0.984 50 E CA 1.490 57.700 56.400 -0.317 0.000 0.806 50 E CB -0.165 29.394 29.700 -0.235 0.000 0.750 50 E HN 0.729 nan 8.360 nan 0.000 0.458 51 K N 0.476 120.722 120.400 -0.256 0.000 2.025 51 K HA -0.065 4.258 4.320 0.004 0.000 0.207 51 K C 1.930 178.387 176.600 -0.239 0.000 1.049 51 K CA 0.879 57.035 56.287 -0.219 0.000 0.933 51 K CB -0.128 32.251 32.500 -0.203 0.000 0.714 51 K HN 0.054 nan 8.250 nan 0.000 0.438 52 L N 0.514 121.563 121.223 -0.291 0.000 2.079 52 L HA -0.188 4.154 4.340 0.004 0.000 0.210 52 L C 2.454 179.203 176.870 -0.201 0.000 1.081 52 L CA 1.956 56.635 54.840 -0.268 0.000 0.752 52 L CB -0.609 41.287 42.059 -0.272 0.000 0.896 52 L HN 0.496 nan 8.230 nan 0.000 0.433 53 T N -5.587 108.821 114.554 -0.244 0.000 3.015 53 T HA -0.014 4.339 4.350 0.004 0.000 0.250 53 T C 1.043 175.643 174.700 -0.167 0.000 1.057 53 T CA 0.076 62.058 62.100 -0.196 0.000 1.066 53 T CB -0.223 68.472 68.868 -0.289 0.000 0.959 53 T HN 0.367 nan 8.240 nan 0.000 0.488 54 N N 1.144 119.740 118.700 -0.173 0.000 2.714 54 N HA -0.137 4.606 4.740 0.004 0.000 0.252 54 N C -0.780 174.661 175.510 -0.115 0.000 1.014 54 N CA -0.021 52.949 53.050 -0.133 0.000 0.735 54 N CB -1.138 37.288 38.487 -0.102 0.000 0.924 54 N HN 0.547 nan 8.380 nan 0.000 0.540 55 L N 0.954 122.092 121.223 -0.142 0.000 2.439 55 L HA 0.256 4.598 4.340 0.004 0.000 0.259 55 L C 0.767 177.574 176.870 -0.104 0.000 1.129 55 L CA -0.656 54.121 54.840 -0.106 0.000 0.803 55 L CB 0.652 42.634 42.059 -0.128 0.000 1.161 55 L HN 0.190 nan 8.230 nan 0.000 0.462 56 E N 1.579 121.715 120.200 -0.105 0.000 2.415 56 E HA 0.097 4.449 4.350 0.004 0.000 0.262 56 E C -2.304 174.147 176.600 -0.248 0.000 1.038 56 E CA -1.180 55.077 56.400 -0.239 0.000 0.921 56 E CB -0.276 29.137 29.700 -0.479 0.000 0.950 56 E HN 0.252 nan 8.360 nan 0.000 0.438 57 P HA 0.049 nan 4.420 nan 0.000 0.265 57 P C 0.614 177.862 177.300 -0.087 0.000 1.193 57 P CA 0.954 63.979 63.100 -0.125 0.000 0.765 57 P CB 0.633 32.292 31.700 -0.068 0.000 0.823 58 G N 2.332 111.138 108.800 0.011 0.000 2.195 58 G HA2 -0.233 3.729 3.960 0.004 0.000 0.246 58 G HA3 -0.233 3.729 3.960 0.004 0.000 0.246 58 G C 1.029 176.026 174.900 0.161 0.000 0.984 58 G CA -0.220 44.940 45.100 0.100 0.000 0.633 58 G HN 0.491 nan 8.290 nan 0.000 0.525 59 E N -0.164 120.134 120.200 0.163 0.000 2.358 59 E HA 0.162 4.514 4.350 0.004 0.000 0.195 59 E C 1.289 178.105 176.600 0.360 0.000 1.010 59 E CA 0.397 56.982 56.400 0.309 0.000 0.856 59 E CB 0.116 30.030 29.700 0.358 0.000 0.795 59 E HN 0.611 nan 8.360 nan 0.000 0.504 60 L N 0.832 122.195 121.223 0.234 0.000 2.295 60 L HA 0.304 4.646 4.340 0.004 0.000 0.285 60 L C -0.333 176.726 176.870 0.315 0.000 1.035 60 L CA -0.764 54.227 54.840 0.252 0.000 0.806 60 L CB 0.860 42.951 42.059 0.053 0.000 1.214 60 L HN -0.144 nan 8.230 nan 0.000 0.426 61 F N 3.683 123.749 119.950 0.194 0.000 2.411 61 F HA 0.563 5.093 4.527 0.004 0.000 0.352 61 F C -0.408 175.522 175.800 0.216 0.000 1.123 61 F CA -0.598 57.508 58.000 0.177 0.000 1.044 61 F CB 1.389 40.492 39.000 0.171 0.000 1.135 61 F HN -0.010 nan 8.300 nan 0.000 0.461 62 V N 5.587 125.418 119.914 -0.139 0.000 2.540 62 V HA 0.297 4.419 4.120 0.004 0.000 0.302 62 V C -1.180 174.890 176.094 -0.040 0.000 1.035 62 V CA -0.798 61.515 62.300 0.022 0.000 0.873 62 V CB 1.584 33.418 31.823 0.018 0.000 0.992 62 V HN 0.732 nan 8.190 nan 0.000 0.428 63 H N 4.689 123.759 119.070 0.000 0.000 2.547 63 H HA 0.702 5.260 4.556 0.003 0.000 0.342 63 H C -0.503 174.858 175.328 0.055 0.000 1.048 63 H CA -0.581 55.462 56.048 -0.008 0.000 1.204 63 H CB 1.141 30.910 29.762 0.011 0.000 1.493 63 H HN 0.594 nan 8.280 nan 0.000 0.511 64 R N 3.873 124.057 120.500 -0.528 0.000 2.561 64 R HA 0.355 4.697 4.340 0.004 0.000 0.297 64 R C -0.913 175.088 176.300 -0.498 0.000 0.969 64 R CA -1.060 54.822 56.100 -0.363 0.000 0.879 64 R CB 1.478 31.692 30.300 -0.142 0.000 1.178 64 R HN 0.878 nan 8.270 nan 0.000 0.445 65 N N -1.093 117.452 118.700 -0.258 0.000 2.853 65 N HA 0.200 4.942 4.740 0.004 0.000 0.258 65 N C -1.135 174.392 175.510 0.029 0.000 1.444 65 N CA -0.897 52.075 53.050 -0.131 0.000 0.837 65 N CB 0.907 39.417 38.487 0.039 0.000 1.489 65 N HN 0.112 nan 8.380 nan 0.000 0.529 66 V N 0.541 120.463 119.914 0.014 0.000 2.450 66 V HA 0.407 4.529 4.120 0.004 0.000 0.281 66 V C 1.067 177.367 176.094 0.343 0.000 1.019 66 V CA 0.680 63.059 62.300 0.132 0.000 1.062 66 V CB -0.621 31.221 31.823 0.031 0.000 0.979 66 V HN 1.210 nan 8.190 nan 0.000 0.477 67 A N 5.393 128.333 122.820 0.200 0.000 2.905 67 A HA -0.196 4.126 4.320 0.004 0.000 0.260 67 A C 0.919 178.583 177.584 0.132 0.000 1.398 67 A CA 0.670 52.792 52.037 0.142 0.000 0.840 67 A CB -2.158 16.916 19.000 0.123 0.000 1.059 67 A HN 2.044 nan 8.150 nan 0.000 0.647 68 N N -1.833 116.959 118.700 0.153 0.000 2.688 68 N HA -0.235 4.507 4.740 0.004 0.000 0.258 68 N C -0.291 175.275 175.510 0.093 0.000 1.016 68 N CA 1.557 54.675 53.050 0.112 0.000 0.747 68 N CB -1.498 37.026 38.487 0.062 0.000 0.895 68 N HN 0.924 nan 8.380 nan 0.000 0.543 69 Q N 0.007 119.893 119.800 0.144 0.000 2.222 69 Q HA 0.541 4.884 4.340 0.004 0.000 0.252 69 Q C -0.128 175.880 176.000 0.012 0.000 0.926 69 Q CA -0.783 55.025 55.803 0.009 0.000 0.899 69 Q CB 2.228 30.863 28.738 -0.173 0.000 1.250 69 Q HN 0.232 nan 8.270 nan 0.000 0.441 70 V N 4.195 124.055 119.914 -0.089 0.000 2.266 70 V HA 0.314 4.436 4.120 0.004 0.000 0.271 70 V C -0.158 175.783 176.094 -0.255 0.000 1.032 70 V CA -0.329 61.906 62.300 -0.107 0.000 0.806 70 V CB 0.436 32.215 31.823 -0.072 0.000 1.052 70 V HN 0.644 nan 8.190 nan 0.000 0.449 71 I N 3.928 124.293 120.570 -0.341 0.000 2.428 71 I HA 0.286 4.458 4.170 0.004 0.000 0.289 71 I C 1.619 177.533 176.117 -0.338 0.000 1.019 71 I CA -0.526 60.437 61.300 -0.561 0.000 1.351 71 I CB 1.167 38.699 38.000 -0.781 0.000 1.412 71 I HN 0.611 nan 8.210 nan 0.000 0.513 72 H N 3.187 122.125 119.070 -0.220 0.000 2.422 72 H HA -0.107 4.451 4.556 0.004 0.000 0.298 72 H C 1.478 176.735 175.328 -0.118 0.000 1.098 72 H CA 1.883 57.843 56.048 -0.146 0.000 1.315 72 H CB -0.323 29.373 29.762 -0.109 0.000 1.382 72 H HN 0.638 nan 8.280 nan 0.000 0.523 73 T N -1.492 113.068 114.554 0.010 0.000 3.266 73 T HA 0.086 4.438 4.350 0.004 0.000 0.278 73 T C 0.062 174.789 174.700 0.045 0.000 1.010 73 T CA -0.507 61.610 62.100 0.029 0.000 0.909 73 T CB 0.039 68.948 68.868 0.069 0.000 1.122 73 T HN -0.020 nan 8.240 nan 0.000 0.536 74 D N 0.782 121.188 120.400 0.009 0.000 2.365 74 D HA 0.254 4.896 4.640 0.004 0.000 0.237 74 D C 0.558 176.908 176.300 0.084 0.000 1.190 74 D CA -1.215 52.845 54.000 0.100 0.000 0.867 74 D CB 0.026 40.895 40.800 0.116 0.000 1.050 74 D HN 0.152 nan 8.370 nan 0.000 0.491 75 F N 3.503 123.478 119.950 0.042 0.000 2.161 75 F HA -0.219 4.310 4.527 0.004 0.000 0.300 75 F C 2.098 177.900 175.800 0.003 0.000 1.089 75 F CA 1.143 59.155 58.000 0.019 0.000 1.282 75 F CB 0.028 39.043 39.000 0.024 0.000 1.010 75 F HN 0.426 nan 8.300 nan 0.000 0.485 76 N N 0.073 118.916 118.700 0.237 0.000 2.028 76 N HA -0.242 4.500 4.740 0.004 0.000 0.194 76 N C 2.247 177.711 175.510 -0.077 0.000 1.050 76 N CA 1.905 55.030 53.050 0.125 0.000 0.848 76 N CB -1.153 37.426 38.487 0.153 0.000 1.038 76 N HN 0.410 nan 8.380 nan 0.000 0.423 77 C N 1.068 120.264 119.300 -0.173 0.000 2.413 77 C HA 0.038 4.500 4.460 0.004 0.000 0.276 77 C C 2.842 177.700 174.990 -0.220 0.000 1.248 77 C CA 0.336 59.103 59.018 -0.418 0.000 1.742 77 C CB -1.428 26.192 27.740 -0.200 0.000 2.017 77 C HN 0.490 nan 8.230 nan 0.000 0.481 78 L N 0.381 121.514 121.223 -0.150 0.000 2.141 78 L HA -0.079 4.263 4.340 0.004 0.000 0.209 78 L C 2.740 179.522 176.870 -0.147 0.000 1.094 78 L CA 1.725 56.465 54.840 -0.167 0.000 0.763 78 L CB -1.091 40.824 42.059 -0.240 0.000 0.908 78 L HN 0.409 nan 8.230 nan 0.000 0.437 79 S N -0.327 115.305 115.700 -0.112 0.000 2.368 79 S HA -0.123 4.349 4.470 0.004 0.000 0.224 79 S C 2.084 176.722 174.600 0.064 0.000 1.029 79 S CA 0.947 59.139 58.200 -0.012 0.000 0.988 79 S CB -0.084 63.175 63.200 0.097 0.000 0.838 79 S HN 0.175 nan 8.310 nan 0.000 0.462 80 V N 1.546 121.479 119.914 0.033 0.000 2.287 80 V HA -0.157 3.966 4.120 0.004 0.000 0.248 80 V C 2.308 178.531 176.094 0.215 0.000 1.053 80 V CA 1.538 63.936 62.300 0.163 0.000 1.027 80 V CB -0.837 30.988 31.823 0.004 0.000 0.646 80 V HN 0.333 nan 8.190 nan 0.000 0.447 81 V N -0.238 119.711 119.914 0.057 0.000 2.295 81 V HA -0.276 3.846 4.120 0.004 0.000 0.246 81 V C 2.512 178.614 176.094 0.013 0.000 1.049 81 V CA 2.241 64.557 62.300 0.027 0.000 1.024 81 V CB -0.678 31.112 31.823 -0.054 0.000 0.648 81 V HN 0.559 nan 8.190 nan 0.000 0.447 82 Q N -0.792 119.009 119.800 0.001 0.000 2.119 82 Q HA -0.229 4.113 4.340 0.004 0.000 0.201 82 Q C 2.215 178.235 176.000 0.032 0.000 0.972 82 Q CA 1.960 57.752 55.803 -0.017 0.000 0.847 82 Q CB -0.316 28.399 28.738 -0.039 0.000 0.903 82 Q HN 0.733 nan 8.270 nan 0.000 0.433 83 Y N 0.784 121.068 120.300 -0.027 0.000 2.145 83 Y HA -0.196 4.357 4.550 0.004 0.000 0.286 83 Y C 2.217 178.041 175.900 -0.125 0.000 1.145 83 Y CA 2.011 60.085 58.100 -0.043 0.000 1.148 83 Y CB -0.594 37.884 38.460 0.031 0.000 0.981 83 Y HN 0.176 nan 8.280 nan 0.000 0.507 84 A N -0.558 122.237 122.820 -0.041 0.000 1.865 84 A HA -0.195 4.127 4.320 0.004 0.000 0.217 84 A C 2.341 179.800 177.584 -0.207 0.000 1.191 84 A CA 2.506 54.423 52.037 -0.201 0.000 0.623 84 A CB -1.381 17.656 19.000 0.061 0.000 0.826 84 A HN 0.341 nan 8.150 nan 0.000 0.444 85 V N 0.242 120.078 119.914 -0.130 0.000 2.283 85 V HA -0.168 3.955 4.120 0.004 0.000 0.243 85 V C 2.029 178.029 176.094 -0.157 0.000 1.039 85 V CA 2.271 64.487 62.300 -0.140 0.000 1.016 85 V CB -0.753 30.988 31.823 -0.137 0.000 0.650 85 V HN 0.492 nan 8.190 nan 0.000 0.449 86 D N -0.644 119.667 120.400 -0.148 0.000 2.271 86 D HA -0.006 4.636 4.640 0.004 0.000 0.206 86 D C 1.892 178.089 176.300 -0.171 0.000 0.967 86 D CA 0.825 54.746 54.000 -0.132 0.000 0.867 86 D CB 0.319 41.065 40.800 -0.091 0.000 0.960 86 D HN 0.340 nan 8.370 nan 0.000 0.509 87 V N 0.200 119.949 119.914 -0.276 0.000 2.599 87 V HA 0.051 4.173 4.120 0.004 0.000 0.237 87 V C 2.257 178.094 176.094 -0.427 0.000 1.081 87 V CA 0.395 62.475 62.300 -0.367 0.000 1.107 87 V CB -0.146 31.365 31.823 -0.520 0.000 0.808 87 V HN 0.072 nan 8.190 nan 0.000 0.486 88 L N -0.056 120.826 121.223 -0.568 0.000 2.395 88 L HA 0.105 4.447 4.340 0.004 0.000 0.218 88 L C 0.887 177.572 176.870 -0.309 0.000 1.130 88 L CA 0.342 54.896 54.840 -0.476 0.000 0.826 88 L CB -0.288 41.407 42.059 -0.606 0.000 0.941 88 L HN 0.303 nan 8.230 nan 0.000 0.451 89 K N 0.091 120.339 120.400 -0.254 0.000 3.129 89 K HA -0.167 4.156 4.320 0.004 0.000 0.273 89 K C -0.029 176.478 176.600 -0.155 0.000 1.123 89 K CA 0.652 56.835 56.287 -0.172 0.000 0.800 89 K CB -2.461 29.958 32.500 -0.135 0.000 1.238 89 K HN 0.330 nan 8.250 nan 0.000 0.492 90 I N 1.288 121.755 120.570 -0.172 0.000 2.710 90 I HA -0.118 4.054 4.170 0.004 0.000 0.286 90 I C 1.633 177.679 176.117 -0.119 0.000 1.181 90 I CA 0.775 61.999 61.300 -0.127 0.000 1.430 90 I CB 0.320 38.271 38.000 -0.082 0.000 1.367 90 I HN 0.148 nan 8.210 nan 0.000 0.577 91 E N 4.404 124.495 120.200 -0.182 0.000 2.498 91 E HA 0.124 4.476 4.350 0.004 0.000 0.203 91 E C -0.630 175.697 176.600 -0.455 0.000 1.013 91 E CA 0.131 56.340 56.400 -0.318 0.000 0.927 91 E CB 0.415 29.859 29.700 -0.427 0.000 1.012 91 E HN 0.494 nan 8.360 nan 0.000 0.482 92 H N 0.155 119.286 119.070 0.103 0.000 2.840 92 H HA 0.391 4.950 4.556 0.004 0.000 0.340 92 H C -0.629 174.826 175.328 0.212 0.000 1.004 92 H CA -0.504 55.675 56.048 0.218 0.000 1.288 92 H CB 1.297 31.210 29.762 0.252 0.000 1.607 92 H HN -0.049 nan 8.280 nan 0.000 0.522 93 I N 4.635 125.389 120.570 0.307 0.000 2.406 93 I HA 0.347 4.519 4.170 0.004 0.000 0.290 93 I C -0.112 176.064 176.117 0.098 0.000 0.999 93 I CA -0.577 60.830 61.300 0.178 0.000 1.124 93 I CB 1.768 39.815 38.000 0.079 0.000 1.289 93 I HN 0.313 nan 8.210 nan 0.000 0.441 94 I N 6.886 127.415 120.570 -0.068 0.000 2.436 94 I HA 0.421 4.594 4.170 0.004 0.000 0.289 94 I C -0.403 175.400 176.117 -0.523 0.000 1.010 94 I CA -0.428 60.604 61.300 -0.447 0.000 1.098 94 I CB 2.029 39.561 38.000 -0.781 0.000 1.266 94 I HN 0.371 nan 8.210 nan 0.000 0.434 95 I N 5.664 125.947 120.570 -0.479 0.000 2.321 95 I HA 0.271 4.443 4.170 0.004 0.000 0.291 95 I C -0.484 175.353 176.117 -0.466 0.000 0.998 95 I CA -0.348 60.724 61.300 -0.380 0.000 1.227 95 I CB 1.390 39.282 38.000 -0.180 0.000 1.368 95 I HN 0.555 nan 8.210 nan 0.000 0.466 96 C N 6.341 125.345 119.300 -0.493 0.000 2.322 96 C HA 0.771 5.233 4.460 0.004 0.000 0.324 96 C C 0.734 175.727 174.990 0.005 0.000 1.249 96 C CA -0.252 58.610 59.018 -0.260 0.000 1.453 96 C CB -0.312 27.178 27.740 -0.416 0.000 2.145 96 C HN 0.944 nan 8.230 nan 0.000 0.466 97 G N 3.321 112.153 108.800 0.053 0.000 2.535 97 G HA2 0.709 4.671 3.960 0.004 0.000 0.303 97 G HA3 0.709 4.671 3.960 0.004 0.000 0.303 97 G C -1.027 173.887 174.900 0.024 0.000 1.237 97 G CA -0.265 44.861 45.100 0.044 0.000 0.986 97 G HN 1.091 nan 8.290 nan 0.000 0.494 98 H N -3.122 115.806 119.070 -0.237 0.000 3.064 98 H HA 0.604 5.162 4.556 0.003 0.000 0.352 98 H C -0.049 175.080 175.328 -0.330 0.000 1.260 98 H CA -0.457 55.280 56.048 -0.518 0.000 1.160 98 H CB 0.761 30.068 29.762 -0.758 0.000 1.879 98 H HN 0.696 nan 8.280 nan 0.000 0.544 99 T N -0.323 114.023 114.554 -0.346 0.000 2.813 99 T HA 0.116 4.468 4.350 0.004 0.000 0.297 99 T C 0.667 175.232 174.700 -0.225 0.000 1.036 99 T CA -0.034 61.910 62.100 -0.259 0.000 1.044 99 T CB 0.324 69.122 68.868 -0.116 0.000 0.993 99 T HN 1.064 nan 8.240 nan 0.000 0.535 100 N N -0.886 117.699 118.700 -0.191 0.000 2.740 100 N HA -0.200 4.542 4.740 0.004 0.000 0.248 100 N C -0.537 174.861 175.510 -0.187 0.000 1.062 100 N CA -0.013 52.991 53.050 -0.077 0.000 0.704 100 N CB -1.195 37.340 38.487 0.080 0.000 0.968 100 N HN 0.832 nan 8.380 nan 0.000 0.547 101 C N 0.300 119.274 119.300 -0.544 0.000 2.464 101 C HA 0.446 4.908 4.460 0.004 0.000 0.370 101 C C 2.223 177.045 174.990 -0.280 0.000 1.267 101 C CA 0.181 58.897 59.018 -0.504 0.000 1.781 101 C CB -0.374 26.950 27.740 -0.693 0.000 2.431 101 C HN 0.584 nan 8.230 nan 0.000 0.556 102 G N 4.435 113.237 108.800 0.003 0.000 2.469 102 G HA2 -0.109 3.854 3.960 0.004 0.000 0.220 102 G HA3 -0.109 3.854 3.960 0.004 0.000 0.220 102 G C 1.587 176.517 174.900 0.049 0.000 1.136 102 G CA 1.093 46.244 45.100 0.086 0.000 0.759 102 G HN 1.009 nan 8.290 nan 0.000 0.562 103 G N 0.889 109.703 108.800 0.023 0.000 2.402 103 G HA2 -0.130 3.832 3.960 0.004 0.000 0.216 103 G HA3 -0.130 3.832 3.960 0.004 0.000 0.216 103 G C 1.649 176.550 174.900 0.001 0.000 1.162 103 G CA 0.812 45.941 45.100 0.049 0.000 0.777 103 G HN 0.319 nan 8.290 nan 0.000 0.539 104 I N 0.883 121.384 120.570 -0.115 0.000 2.202 104 I HA -0.105 4.067 4.170 0.004 0.000 0.242 104 I C 2.501 178.539 176.117 -0.132 0.000 1.091 104 I CA 1.095 62.288 61.300 -0.178 0.000 1.368 104 I CB -1.356 36.453 38.000 -0.318 0.000 1.058 104 I HN 0.180 nan 8.210 nan 0.000 0.410 105 H N 1.086 120.103 119.070 -0.088 0.000 2.319 105 H HA -0.079 4.479 4.556 0.003 0.000 0.299 105 H C 2.295 177.599 175.328 -0.040 0.000 1.092 105 H CA 1.693 57.694 56.048 -0.077 0.000 1.302 105 H CB -0.479 29.252 29.762 -0.051 0.000 1.373 105 H HN 0.314 nan 8.280 nan 0.000 0.497 106 A N 1.114 124.007 122.820 0.121 0.000 1.902 106 A HA -0.098 4.224 4.320 0.004 0.000 0.217 106 A C 2.733 180.371 177.584 0.091 0.000 1.181 106 A CA 1.924 54.018 52.037 0.095 0.000 0.623 106 A CB -0.930 18.125 19.000 0.093 0.000 0.818 106 A HN 0.451 nan 8.150 nan 0.000 0.443 107 A N -0.520 122.345 122.820 0.076 0.000 1.908 107 A HA -0.186 4.136 4.320 0.004 0.000 0.218 107 A C 2.245 179.893 177.584 0.107 0.000 1.181 107 A CA 2.022 54.115 52.037 0.093 0.000 0.627 107 A CB -0.535 18.501 19.000 0.060 0.000 0.818 107 A HN 0.545 nan 8.150 nan 0.000 0.445 108 M N -0.500 119.084 119.600 -0.026 0.000 2.419 108 M HA 0.104 4.587 4.480 0.004 0.000 0.264 108 M C 1.191 177.554 176.300 0.104 0.000 1.082 108 M CA 0.466 55.672 55.300 -0.157 0.000 1.119 108 M CB -0.287 32.054 32.600 -0.431 0.000 1.398 108 M HN 0.407 nan 8.290 nan 0.000 0.453 109 A N 0.329 123.208 122.820 0.099 0.000 2.351 109 A HA 0.034 4.356 4.320 0.004 0.000 0.257 109 A C 0.323 177.991 177.584 0.140 0.000 1.087 109 A CA -0.183 51.918 52.037 0.108 0.000 0.798 109 A CB 0.144 19.185 19.000 0.069 0.000 1.033 109 A HN 0.297 nan 8.150 nan 0.000 0.488 110 D N 0.032 120.504 120.400 0.121 0.000 2.340 110 D HA 0.051 4.694 4.640 0.004 0.000 0.220 110 D C 0.119 176.465 176.300 0.075 0.000 1.039 110 D CA 0.455 54.519 54.000 0.106 0.000 0.866 110 D CB 0.008 40.862 40.800 0.091 0.000 0.913 110 D HN 0.494 nan 8.370 nan 0.000 0.523 111 K N 1.017 121.457 120.400 0.067 0.000 2.382 111 K HA 0.027 4.350 4.320 0.004 0.000 0.275 111 K C -0.275 176.357 176.600 0.052 0.000 1.009 111 K CA -0.267 56.051 56.287 0.052 0.000 0.970 111 K CB 0.737 33.263 32.500 0.045 0.000 0.934 111 K HN -0.001 nan 8.250 nan 0.000 0.479 112 D N 3.531 123.956 120.400 0.042 0.000 2.344 112 D HA 0.043 4.685 4.640 0.004 0.000 0.253 112 D C 0.359 176.683 176.300 0.039 0.000 1.255 112 D CA 0.014 54.038 54.000 0.040 0.000 0.894 112 D CB 0.423 41.242 40.800 0.032 0.000 1.067 112 D HN 0.388 nan 8.370 nan 0.000 0.492 113 L N 2.947 124.198 121.223 0.046 0.000 2.607 113 L HA 0.319 4.662 4.340 0.004 0.000 0.228 113 L C 1.546 178.439 176.870 0.038 0.000 1.123 113 L CA 0.055 54.920 54.840 0.042 0.000 0.890 113 L CB -0.447 41.642 42.059 0.050 0.000 1.103 113 L HN 0.656 nan 8.230 nan 0.000 0.468 114 G N 0.652 109.476 108.800 0.040 0.000 2.475 114 G HA2 -0.337 3.626 3.960 0.004 0.000 0.223 114 G HA3 -0.337 3.626 3.960 0.004 0.000 0.223 114 G C 0.235 175.163 174.900 0.048 0.000 1.201 114 G CA 0.017 45.139 45.100 0.036 0.000 0.962 114 G HN 0.006 nan 8.290 nan 0.000 0.586 115 L N 0.334 121.583 121.223 0.043 0.000 2.043 115 L HA 0.043 4.386 4.340 0.004 0.000 0.212 115 L C 2.720 179.644 176.870 0.091 0.000 1.075 115 L CA 3.099 57.973 54.840 0.057 0.000 0.752 115 L CB -0.615 41.468 42.059 0.039 0.000 0.891 115 L HN 0.846 nan 8.230 nan 0.000 0.432 116 I N 0.059 120.677 120.570 0.080 0.000 2.423 116 I HA -0.307 3.865 4.170 0.004 0.000 0.254 116 I C 1.992 178.217 176.117 0.179 0.000 1.151 116 I CA 1.378 62.751 61.300 0.121 0.000 1.421 116 I CB -0.701 37.341 38.000 0.071 0.000 1.079 116 I HN 0.393 nan 8.210 nan 0.000 0.431 117 N N 1.012 119.787 118.700 0.126 0.000 2.137 117 N HA -0.197 4.545 4.740 0.004 0.000 0.190 117 N C 1.557 177.139 175.510 0.120 0.000 1.017 117 N CA 1.600 54.719 53.050 0.115 0.000 0.859 117 N CB -0.364 38.170 38.487 0.079 0.000 1.002 117 N HN 0.491 nan 8.380 nan 0.000 0.428 118 N N -0.424 118.355 118.700 0.131 0.000 2.142 118 N HA -0.171 4.571 4.740 0.004 0.000 0.186 118 N C 1.539 177.151 175.510 0.170 0.000 1.023 118 N CA 0.646 53.762 53.050 0.110 0.000 0.852 118 N CB -0.453 38.101 38.487 0.112 0.000 0.998 118 N HN 0.464 nan 8.380 nan 0.000 0.424 119 W N 2.319 123.666 121.300 0.077 0.000 2.338 119 W HA -0.095 4.566 4.660 0.003 0.000 0.304 119 W C 1.322 177.938 176.519 0.161 0.000 1.212 119 W CA 0.853 58.283 57.345 0.142 0.000 1.264 119 W CB -0.091 29.428 29.460 0.098 0.000 1.142 119 W HN 0.028 nan 8.180 nan 0.000 0.512 120 L N 0.434 121.808 121.223 0.252 0.000 2.554 120 L HA -0.114 4.229 4.340 0.004 0.000 0.226 120 L C 2.352 179.261 176.870 0.064 0.000 1.137 120 L CA -0.063 54.864 54.840 0.146 0.000 0.863 120 L CB -0.686 41.483 42.059 0.183 0.000 0.985 120 L HN -0.067 nan 8.230 nan 0.000 0.451 121 L N -0.591 120.626 121.223 -0.009 0.000 2.127 121 L HA -0.243 4.099 4.340 0.004 0.000 0.211 121 L C 2.702 179.492 176.870 -0.133 0.000 1.089 121 L CA 0.985 55.773 54.840 -0.087 0.000 0.757 121 L CB -0.629 41.329 42.059 -0.169 0.000 0.899 121 L HN 0.430 nan 8.230 nan 0.000 0.434 122 H N -0.467 118.556 119.070 -0.078 0.000 2.387 122 H HA -0.118 4.441 4.556 0.004 0.000 0.299 122 H C 2.278 177.586 175.328 -0.034 0.000 1.090 122 H CA 1.274 57.257 56.048 -0.108 0.000 1.332 122 H CB 0.183 29.790 29.762 -0.260 0.000 1.386 122 H HN 0.265 nan 8.280 nan 0.000 0.516 123 I N 0.936 121.565 120.570 0.098 0.000 2.315 123 I HA -0.185 3.988 4.170 0.004 0.000 0.248 123 I C 2.417 178.661 176.117 0.211 0.000 1.117 123 I CA 0.897 62.266 61.300 0.116 0.000 1.404 123 I CB -0.736 37.312 38.000 0.080 0.000 1.071 123 I HN 0.164 nan 8.210 nan 0.000 0.419 124 R N 0.677 121.310 120.500 0.221 0.000 2.096 124 R HA -0.158 4.185 4.340 0.004 0.000 0.235 124 R C 1.814 178.270 176.300 0.260 0.000 1.127 124 R CA 1.286 57.582 56.100 0.327 0.000 0.968 124 R CB -0.249 30.189 30.300 0.230 0.000 0.861 124 R HN 0.371 nan 8.270 nan 0.000 0.440 125 D N 0.800 121.295 120.400 0.158 0.000 2.149 125 D HA -0.151 4.491 4.640 0.004 0.000 0.198 125 D C 1.873 178.334 176.300 0.269 0.000 0.990 125 D CA 1.164 55.260 54.000 0.159 0.000 0.839 125 D CB -0.121 40.734 40.800 0.091 0.000 0.948 125 D HN 0.249 nan 8.370 nan 0.000 0.460 126 I N -0.254 120.484 120.570 0.279 0.000 2.286 126 I HA -0.203 3.969 4.170 0.004 0.000 0.245 126 I C 2.338 178.727 176.117 0.452 0.000 1.104 126 I CA 0.429 61.936 61.300 0.345 0.000 1.397 126 I CB -0.156 38.005 38.000 0.267 0.000 1.072 126 I HN 0.100 nan 8.210 nan 0.000 0.417 127 W N 1.895 123.305 121.300 0.184 0.000 2.318 127 W HA -0.327 4.334 4.660 0.002 0.000 0.313 127 W C 2.384 179.012 176.519 0.182 0.000 1.221 127 W CA 1.484 58.926 57.345 0.161 0.000 1.266 127 W CB -1.043 28.491 29.460 0.124 0.000 1.150 127 W HN 0.187 nan 8.180 nan 0.000 0.496 128 F N 1.638 121.648 119.950 0.100 0.000 2.146 128 F HA -0.118 4.412 4.527 0.005 0.000 0.298 128 F C 2.589 178.389 175.800 -0.000 0.000 1.096 128 F CA 2.690 60.651 58.000 -0.065 0.000 1.275 128 F CB -0.761 38.183 39.000 -0.093 0.000 1.008 128 F HN -0.146 nan 8.300 nan 0.000 0.480 129 K N -0.728 119.757 120.400 0.140 0.000 2.103 129 K HA -0.203 4.119 4.320 0.004 0.000 0.207 129 K C 0.790 177.176 176.600 -0.356 0.000 1.048 129 K CA 1.712 57.949 56.287 -0.084 0.000 0.930 129 K CB -0.320 32.176 32.500 -0.008 0.000 0.716 129 K HN 0.416 nan 8.250 nan 0.000 0.444 130 H N -1.414 117.684 119.070 0.047 0.000 2.472 130 H HA 0.131 4.689 4.556 0.003 0.000 0.287 130 H C 1.248 176.608 175.328 0.054 0.000 1.112 130 H CA 0.246 56.323 56.048 0.048 0.000 1.021 130 H CB 0.909 30.720 29.762 0.083 0.000 1.635 130 H HN 0.366 nan 8.280 nan 0.000 0.559 131 G N 0.111 108.908 108.800 -0.005 0.000 2.442 131 G HA2 -0.287 3.675 3.960 0.004 0.000 0.219 131 G HA3 -0.287 3.675 3.960 0.004 0.000 0.219 131 G C 1.459 176.387 174.900 0.046 0.000 1.141 131 G CA 0.499 45.583 45.100 -0.027 0.000 0.763 131 G HN 0.492 nan 8.290 nan 0.000 0.554 132 H N 0.004 119.026 119.070 -0.079 0.000 2.293 132 H HA 0.021 4.579 4.556 0.004 0.000 0.300 132 H C 2.511 177.846 175.328 0.011 0.000 1.082 132 H CA 1.253 57.276 56.048 -0.043 0.000 1.308 132 H CB -0.092 29.632 29.762 -0.063 0.000 1.375 132 H HN 0.258 nan 8.280 nan 0.000 0.495 133 L N 0.714 121.935 121.223 -0.004 0.000 1.990 133 L HA -0.237 4.105 4.340 0.004 0.000 0.213 133 L C 2.622 179.477 176.870 -0.023 0.000 1.072 133 L CA 1.394 56.210 54.840 -0.040 0.000 0.755 133 L CB -0.381 41.716 42.059 0.063 0.000 0.889 133 L HN 0.328 nan 8.230 nan 0.000 0.432 134 L N -0.641 120.624 121.223 0.070 0.000 2.191 134 L HA -0.136 4.207 4.340 0.004 0.000 0.212 134 L C 2.501 179.422 176.870 0.086 0.000 1.103 134 L CA 1.058 55.959 54.840 0.102 0.000 0.769 134 L CB -0.870 41.332 42.059 0.238 0.000 0.908 134 L HN 0.376 nan 8.230 nan 0.000 0.438 135 G N -0.275 108.562 108.800 0.061 0.000 2.471 135 G HA2 -0.184 3.779 3.960 0.004 0.000 0.219 135 G HA3 -0.184 3.779 3.960 0.004 0.000 0.219 135 G C 1.612 176.501 174.900 -0.019 0.000 1.125 135 G CA 0.228 45.351 45.100 0.038 0.000 0.775 135 G HN 0.335 nan 8.290 nan 0.000 0.548 136 K N -0.692 119.664 120.400 -0.075 0.000 2.432 136 K HA 0.187 4.510 4.320 0.004 0.000 0.196 136 K C 0.212 176.787 176.600 -0.042 0.000 1.038 136 K CA -0.189 56.048 56.287 -0.084 0.000 0.986 136 K CB 0.108 32.525 32.500 -0.139 0.000 0.782 136 K HN 0.212 nan 8.250 nan 0.000 0.485 137 L N 0.618 121.827 121.223 -0.023 0.000 2.399 137 L HA 0.115 4.457 4.340 0.004 0.000 0.266 137 L C 0.550 177.418 176.870 -0.003 0.000 1.114 137 L CA -0.238 54.593 54.840 -0.015 0.000 0.804 137 L CB 1.424 43.473 42.059 -0.016 0.000 1.146 137 L HN -0.136 nan 8.230 nan 0.000 0.451 138 S N 1.875 117.571 115.700 -0.006 0.000 2.549 138 S HA 0.116 4.589 4.470 0.004 0.000 0.286 138 S C -1.534 173.068 174.600 0.002 0.000 1.314 138 S CA -0.995 57.205 58.200 -0.001 0.000 1.062 138 S CB 0.753 63.951 63.200 -0.004 0.000 0.865 138 S HN 0.399 nan 8.310 nan 0.000 0.498 139 P HA -0.188 nan 4.420 nan 0.000 0.216 139 P C 1.353 178.652 177.300 -0.001 0.000 1.154 139 P CA 1.169 64.277 63.100 0.013 0.000 0.865 139 P CB 0.000 31.712 31.700 0.019 0.000 0.789 140 E N -0.316 119.883 120.200 -0.003 0.000 2.478 140 E HA -0.151 4.202 4.350 0.004 0.000 0.198 140 E C 1.085 177.681 176.600 -0.007 0.000 1.046 140 E CA 1.086 57.483 56.400 -0.005 0.000 0.870 140 E CB -0.478 29.220 29.700 -0.004 0.000 0.818 140 E HN 0.211 nan 8.360 nan 0.000 0.527 141 K N 0.633 121.025 120.400 -0.013 0.000 2.353 141 K HA 0.201 4.523 4.320 0.004 0.000 0.195 141 K C 1.939 178.515 176.600 -0.040 0.000 1.031 141 K CA -0.111 56.163 56.287 -0.023 0.000 1.079 141 K CB 0.346 32.834 32.500 -0.020 0.000 0.857 141 K HN 0.093 nan 8.250 nan 0.000 0.535 142 R N 0.852 121.325 120.500 -0.045 0.000 2.075 142 R HA -0.024 4.318 4.340 0.004 0.000 0.232 142 R C 2.290 178.508 176.300 -0.137 0.000 1.126 142 R CA 1.374 57.426 56.100 -0.079 0.000 0.963 142 R CB -0.305 29.951 30.300 -0.074 0.000 0.858 142 R HN 0.108 nan 8.270 nan 0.000 0.435 143 A N 1.391 124.140 122.820 -0.119 0.000 1.908 143 A HA -0.208 4.114 4.320 0.004 0.000 0.218 143 A C 1.492 178.966 177.584 -0.183 0.000 1.181 143 A CA 1.943 53.886 52.037 -0.158 0.000 0.627 143 A CB -0.404 18.581 19.000 -0.025 0.000 0.818 143 A HN 0.171 nan 8.150 nan 0.000 0.445 144 D N -1.316 119.008 120.400 -0.127 0.000 2.183 144 D HA -0.082 4.561 4.640 0.004 0.000 0.203 144 D C 1.787 178.018 176.300 -0.115 0.000 0.969 144 D CA 1.404 55.329 54.000 -0.126 0.000 0.842 144 D CB -0.254 40.497 40.800 -0.082 0.000 0.957 144 D HN 0.429 nan 8.370 nan 0.000 0.484 145 M N 0.192 119.730 119.600 -0.103 0.000 2.132 145 M HA -0.051 4.432 4.480 0.004 0.000 0.263 145 M C 1.705 177.933 176.300 -0.120 0.000 1.065 145 M CA 0.959 56.201 55.300 -0.096 0.000 1.122 145 M CB -0.255 32.300 32.600 -0.075 0.000 1.365 145 M HN 0.024 nan 8.290 nan 0.000 0.411 146 L N -0.352 120.780 121.223 -0.152 0.000 2.083 146 L HA -0.109 4.233 4.340 0.004 0.000 0.209 146 L C 1.987 178.769 176.870 -0.147 0.000 1.083 146 L CA 2.068 56.811 54.840 -0.162 0.000 0.752 146 L CB -1.265 40.643 42.059 -0.252 0.000 0.899 146 L HN 0.378 nan 8.230 nan 0.000 0.433 147 T N -0.358 114.093 114.554 -0.171 0.000 2.720 147 T HA -0.218 4.135 4.350 0.004 0.000 0.268 147 T C 1.881 176.512 174.700 -0.114 0.000 1.037 147 T CA 1.905 63.903 62.100 -0.170 0.000 1.144 147 T CB -0.121 68.610 68.868 -0.228 0.000 0.864 147 T HN 0.379 nan 8.240 nan 0.000 0.444 148 K N 0.416 120.756 120.400 -0.100 0.000 2.031 148 K HA 0.116 4.438 4.320 0.004 0.000 0.205 148 K C 2.265 178.824 176.600 -0.069 0.000 1.049 148 K CA 0.993 57.241 56.287 -0.065 0.000 0.939 148 K CB -0.269 32.195 32.500 -0.060 0.000 0.717 148 K HN 0.278 nan 8.250 nan 0.000 0.438 149 I N 1.699 122.201 120.570 -0.113 0.000 2.226 149 I HA -0.305 3.868 4.170 0.004 0.000 0.245 149 I C 2.256 178.328 176.117 -0.074 0.000 1.100 149 I CA 1.013 62.214 61.300 -0.165 0.000 1.374 149 I CB -0.357 37.463 38.000 -0.300 0.000 1.057 149 I HN 0.220 nan 8.210 nan 0.000 0.413 150 N N 0.887 119.556 118.700 -0.051 0.000 2.036 150 N HA -0.184 4.558 4.740 0.004 0.000 0.195 150 N C 1.762 177.277 175.510 0.008 0.000 1.037 150 N CA 1.801 54.845 53.050 -0.011 0.000 0.855 150 N CB -0.302 38.165 38.487 -0.034 0.000 1.033 150 N HN 0.097 nan 8.380 nan 0.000 0.423 151 V N 0.737 120.648 119.914 -0.005 0.000 2.287 151 V HA -0.223 3.899 4.120 0.004 0.000 0.248 151 V C 2.434 178.560 176.094 0.052 0.000 1.053 151 V CA 1.925 64.232 62.300 0.012 0.000 1.027 151 V CB -1.304 30.525 31.823 0.011 0.000 0.646 151 V HN 0.517 nan 8.190 nan 0.000 0.447 152 A N -0.331 122.529 122.820 0.067 0.000 1.892 152 A HA -0.253 4.069 4.320 0.004 0.000 0.218 152 A C 2.188 179.919 177.584 0.245 0.000 1.188 152 A CA 1.945 54.066 52.037 0.140 0.000 0.631 152 A CB -0.476 18.575 19.000 0.085 0.000 0.822 152 A HN 0.557 nan 8.150 nan 0.000 0.447 153 E N -0.352 119.979 120.200 0.219 0.000 2.150 153 E HA -0.163 4.190 4.350 0.004 0.000 0.193 153 E C 2.182 178.876 176.600 0.157 0.000 0.985 153 E CA 1.033 57.583 56.400 0.248 0.000 0.814 153 E CB -0.279 29.551 29.700 0.218 0.000 0.752 153 E HN 0.637 nan 8.360 nan 0.000 0.466 154 Q N 0.283 120.135 119.800 0.086 0.000 2.083 154 Q HA -0.038 4.304 4.340 0.004 0.000 0.198 154 Q C 2.527 178.549 176.000 0.037 0.000 0.969 154 Q CA 0.606 56.424 55.803 0.025 0.000 0.838 154 Q CB -0.592 28.143 28.738 -0.005 0.000 0.900 154 Q HN 0.169 nan 8.270 nan 0.000 0.436 155 V N 0.685 120.640 119.914 0.070 0.000 2.332 155 V HA -0.274 3.848 4.120 0.004 0.000 0.248 155 V C 2.116 178.289 176.094 0.131 0.000 1.055 155 V CA 1.843 64.192 62.300 0.082 0.000 1.038 155 V CB -0.813 31.072 31.823 0.103 0.000 0.651 155 V HN 0.232 nan 8.190 nan 0.000 0.450 156 Y N 1.937 122.230 120.300 -0.012 0.000 2.145 156 Y HA -0.204 4.348 4.550 0.004 0.000 0.286 156 Y C 2.549 178.404 175.900 -0.074 0.000 1.145 156 Y CA 1.734 59.762 58.100 -0.120 0.000 1.148 156 Y CB -0.530 37.673 38.460 -0.428 0.000 0.981 156 Y HN 0.299 nan 8.280 nan 0.000 0.507 157 N N 0.252 118.937 118.700 -0.024 0.000 2.069 157 N HA -0.193 4.549 4.740 0.004 0.000 0.191 157 N C 1.915 177.380 175.510 -0.075 0.000 1.031 157 N CA 1.481 54.504 53.050 -0.044 0.000 0.852 157 N CB -0.920 37.544 38.487 -0.038 0.000 1.018 157 N HN 0.389 nan 8.380 nan 0.000 0.423 158 L N 0.988 122.173 121.223 -0.063 0.000 2.012 158 L HA -0.018 4.324 4.340 0.004 0.000 0.210 158 L C 2.012 178.795 176.870 -0.145 0.000 1.073 158 L CA 1.933 56.719 54.840 -0.090 0.000 0.748 158 L CB -1.204 40.818 42.059 -0.062 0.000 0.891 158 L HN 0.191 nan 8.230 nan 0.000 0.431 159 G N -1.272 107.471 108.800 -0.095 0.000 2.509 159 G HA2 -0.199 3.764 3.960 0.004 0.000 0.218 159 G HA3 -0.199 3.764 3.960 0.004 0.000 0.218 159 G C 1.597 176.429 174.900 -0.113 0.000 1.124 159 G CA 0.500 45.558 45.100 -0.071 0.000 0.776 159 G HN 0.440 nan 8.290 nan 0.000 0.547 160 R N 0.431 120.809 120.500 -0.203 0.000 2.317 160 R HA 0.123 4.465 4.340 0.004 0.000 0.208 160 R C 1.081 177.268 176.300 -0.188 0.000 0.914 160 R CA 0.413 56.378 56.100 -0.224 0.000 1.060 160 R CB 0.025 30.113 30.300 -0.353 0.000 1.015 160 R HN 0.349 nan 8.270 nan 0.000 0.498 161 T N -1.159 113.287 114.554 -0.179 0.000 2.932 161 T HA -0.041 4.311 4.350 0.004 0.000 0.312 161 T C 1.563 176.158 174.700 -0.175 0.000 1.071 161 T CA 0.025 62.027 62.100 -0.164 0.000 1.128 161 T CB 1.537 70.306 68.868 -0.165 0.000 0.984 161 T HN 0.178 nan 8.240 nan 0.000 0.549 162 S N 2.400 118.012 115.700 -0.148 0.000 2.399 162 S HA -0.141 4.331 4.470 0.004 0.000 0.231 162 S C 1.881 176.390 174.600 -0.151 0.000 1.022 162 S CA 1.007 59.128 58.200 -0.131 0.000 0.983 162 S CB -0.918 62.217 63.200 -0.109 0.000 0.803 162 S HN 0.719 nan 8.310 nan 0.000 0.480 163 I N 1.454 121.921 120.570 -0.171 0.000 2.127 163 I HA -0.142 4.031 4.170 0.004 0.000 0.241 163 I C 2.557 178.520 176.117 -0.257 0.000 1.075 163 I CA 1.229 62.420 61.300 -0.182 0.000 1.334 163 I CB -0.553 37.345 38.000 -0.170 0.000 1.040 163 I HN 0.189 nan 8.210 nan 0.000 0.405 164 V N 0.607 120.309 119.914 -0.353 0.000 2.379 164 V HA -0.228 3.895 4.120 0.004 0.000 0.245 164 V C 2.404 178.072 176.094 -0.710 0.000 1.044 164 V CA 1.678 63.598 62.300 -0.633 0.000 1.036 164 V CB -0.714 30.653 31.823 -0.761 0.000 0.664 164 V HN 0.363 nan 8.190 nan 0.000 0.453 165 K N 0.100 120.266 120.400 -0.389 0.000 2.097 165 K HA -0.134 4.189 4.320 0.004 0.000 0.206 165 K C 2.413 178.990 176.600 -0.039 0.000 1.049 165 K CA 1.691 57.916 56.287 -0.103 0.000 0.933 165 K CB -0.300 32.188 32.500 -0.021 0.000 0.717 165 K HN 0.379 nan 8.250 nan 0.000 0.442 166 S N 0.956 116.595 115.700 -0.101 0.000 2.368 166 S HA -0.105 4.367 4.470 0.004 0.000 0.224 166 S C 2.141 176.711 174.600 -0.050 0.000 1.029 166 S CA 1.079 59.244 58.200 -0.057 0.000 0.988 166 S CB -0.169 62.986 63.200 -0.074 0.000 0.838 166 S HN 0.423 nan 8.310 nan 0.000 0.462 167 A N 1.564 124.307 122.820 -0.129 0.000 1.865 167 A HA -0.159 4.163 4.320 0.004 0.000 0.217 167 A C 1.894 179.495 177.584 0.029 0.000 1.191 167 A CA 1.524 53.495 52.037 -0.111 0.000 0.623 167 A CB -0.996 17.864 19.000 -0.233 0.000 0.826 167 A HN 0.621 nan 8.150 nan 0.000 0.444 168 W N -0.041 121.238 121.300 -0.035 0.000 2.335 168 W HA -0.127 4.536 4.660 0.004 0.000 0.311 168 W C 2.290 178.794 176.519 -0.025 0.000 1.213 168 W CA 1.485 58.813 57.345 -0.029 0.000 1.274 168 W CB -1.196 28.247 29.460 -0.027 0.000 1.148 168 W HN 0.641 nan 8.180 nan 0.000 0.498 169 E N 1.443 121.773 120.200 0.216 0.000 2.097 169 E HA -0.264 4.088 4.350 0.004 0.000 0.196 169 E C 2.059 178.701 176.600 0.071 0.000 1.000 169 E CA 2.447 58.914 56.400 0.111 0.000 0.804 169 E CB -0.484 29.258 29.700 0.070 0.000 0.740 169 E HN 0.374 nan 8.360 nan 0.000 0.454 170 R N -0.936 119.599 120.500 0.058 0.000 2.310 170 R HA 0.196 4.538 4.340 0.004 0.000 0.202 170 R C 1.106 177.429 176.300 0.038 0.000 0.933 170 R CA 0.732 56.851 56.100 0.033 0.000 1.054 170 R CB -0.078 30.228 30.300 0.011 0.000 0.985 170 R HN 0.232 nan 8.270 nan 0.000 0.489 171 G N 0.726 109.566 108.800 0.066 0.000 2.141 171 G HA2 -0.328 3.634 3.960 0.004 0.000 0.231 171 G HA3 -0.328 3.634 3.960 0.004 0.000 0.231 171 G C -0.268 174.669 174.900 0.063 0.000 0.984 171 G CA 0.174 45.310 45.100 0.060 0.000 0.660 171 G HN 0.520 nan 8.290 nan 0.000 0.525 172 Q N 0.374 120.218 119.800 0.074 0.000 2.314 172 Q HA 0.410 4.752 4.340 0.004 0.000 0.258 172 Q C 0.548 176.609 176.000 0.101 0.000 0.954 172 Q CA -0.388 55.446 55.803 0.052 0.000 0.890 172 Q CB 0.436 29.179 28.738 0.009 0.000 1.210 172 Q HN 0.340 nan 8.270 nan 0.000 0.410 173 K N 4.062 124.496 120.400 0.057 0.000 2.378 173 K HA 0.225 4.548 4.320 0.004 0.000 0.288 173 K C -1.475 175.160 176.600 0.058 0.000 1.057 173 K CA -0.203 56.123 56.287 0.065 0.000 0.971 173 K CB 0.236 32.745 32.500 0.015 0.000 0.975 173 K HN 0.423 nan 8.250 nan 0.000 0.475 174 L N 3.561 124.886 121.223 0.170 0.000 2.543 174 L HA 0.328 4.670 4.340 0.004 0.000 0.265 174 L C -1.454 175.609 176.870 0.321 0.000 0.945 174 L CA -0.040 54.895 54.840 0.159 0.000 0.869 174 L CB 2.025 44.128 42.059 0.074 0.000 1.294 174 L HN 0.689 nan 8.230 nan 0.000 0.405 175 S N 4.885 120.724 115.700 0.232 0.000 2.503 175 S HA 0.876 5.348 4.470 0.004 0.000 0.301 175 S C -0.827 173.863 174.600 0.149 0.000 1.087 175 S CA -0.853 57.496 58.200 0.248 0.000 1.042 175 S CB 1.582 64.992 63.200 0.351 0.000 1.043 175 S HN 0.611 nan 8.310 nan 0.000 0.489 176 L N 3.578 124.786 121.223 -0.025 0.000 2.317 176 L HA 0.618 4.960 4.340 0.004 0.000 0.281 176 L C -0.179 176.452 176.870 -0.399 0.000 1.024 176 L CA -0.734 54.062 54.840 -0.072 0.000 0.810 176 L CB 1.194 43.296 42.059 0.072 0.000 1.240 176 L HN 0.715 nan 8.230 nan 0.000 0.427 177 H N 1.409 120.453 119.070 -0.042 0.000 2.821 177 H HA 0.559 5.117 4.556 0.004 0.000 0.373 177 H C -0.515 174.601 175.328 -0.353 0.000 1.165 177 H CA -0.788 55.160 56.048 -0.168 0.000 1.154 177 H CB 2.701 32.252 29.762 -0.351 0.000 1.765 177 H HN 0.744 nan 8.280 nan 0.000 0.549 178 G N 1.944 110.661 108.800 -0.138 0.000 2.782 178 G HA2 0.366 4.328 3.960 0.004 0.000 0.280 178 G HA3 0.366 4.328 3.960 0.004 0.000 0.280 178 G C -1.548 173.439 174.900 0.146 0.000 1.526 178 G CA -0.461 44.582 45.100 -0.096 0.000 1.083 178 G HN 0.281 nan 8.290 nan 0.000 0.552 179 W N 1.462 122.767 121.300 0.008 0.000 2.799 179 W HA 0.760 5.422 4.660 0.004 0.000 0.349 179 W C -0.632 175.912 176.519 0.041 0.000 1.100 179 W CA -1.386 55.981 57.345 0.037 0.000 1.174 179 W CB 1.953 31.444 29.460 0.051 0.000 1.427 179 W HN 0.290 nan 8.180 nan 0.000 0.547 180 V N 1.961 122.066 119.914 0.318 0.000 2.789 180 V HA 0.421 4.543 4.120 0.004 0.000 0.311 180 V C -1.140 175.113 176.094 0.265 0.000 1.073 180 V CA -1.121 61.299 62.300 0.199 0.000 0.921 180 V CB 1.828 33.692 31.823 0.067 0.000 1.009 180 V HN 0.380 nan 8.190 nan 0.000 0.426 181 Y N 0.388 120.797 120.300 0.182 0.000 2.429 181 Y HA 0.727 5.280 4.550 0.004 0.000 0.342 181 Y C -0.384 175.601 175.900 0.142 0.000 1.004 181 Y CA -1.287 56.911 58.100 0.163 0.000 1.075 181 Y CB 1.313 39.875 38.460 0.171 0.000 1.214 181 Y HN 0.594 nan 8.280 nan 0.000 0.455 182 D N 3.091 123.607 120.400 0.194 0.000 2.343 182 D HA 0.036 4.678 4.640 0.004 0.000 0.255 182 D C 1.284 177.716 176.300 0.220 0.000 1.187 182 D CA 0.057 54.127 54.000 0.117 0.000 0.875 182 D CB 1.897 42.778 40.800 0.136 0.000 1.136 182 D HN 0.731 nan 8.370 nan 0.000 0.469 183 V N 2.337 122.326 119.914 0.126 0.000 3.026 183 V HA -0.155 3.967 4.120 0.004 0.000 0.265 183 V C 1.347 177.539 176.094 0.163 0.000 1.121 183 V CA 1.062 63.491 62.300 0.215 0.000 1.142 183 V CB -0.461 31.455 31.823 0.154 0.000 0.730 183 V HN 0.406 nan 8.190 nan 0.000 0.503 184 N N 1.755 120.532 118.700 0.128 0.000 2.446 184 N HA -0.016 4.726 4.740 0.004 0.000 0.179 184 N C 1.055 176.624 175.510 0.098 0.000 1.054 184 N CA 1.541 54.649 53.050 0.097 0.000 0.905 184 N CB 0.207 38.742 38.487 0.081 0.000 0.973 184 N HN 0.989 nan 8.380 nan 0.000 0.448 185 D N -3.473 117.004 120.400 0.128 0.000 2.410 185 D HA 0.163 4.806 4.640 0.004 0.000 0.275 185 D C 1.112 177.364 176.300 -0.081 0.000 1.152 185 D CA 0.548 54.599 54.000 0.085 0.000 0.825 185 D CB -0.166 40.792 40.800 0.263 0.000 1.312 185 D HN -0.003 nan 8.370 nan 0.000 0.532 186 G N -0.042 108.785 108.800 0.046 0.000 2.184 186 G HA2 -0.301 3.661 3.960 0.004 0.000 0.264 186 G HA3 -0.301 3.661 3.960 0.004 0.000 0.264 186 G C -0.062 174.748 174.900 -0.150 0.000 0.975 186 G CA 0.165 45.203 45.100 -0.104 0.000 0.642 186 G HN 0.339 nan 8.290 nan 0.000 0.536 187 F N 1.163 121.156 119.950 0.072 0.000 2.502 187 F HA 0.451 4.980 4.527 0.004 0.000 0.371 187 F C 1.395 177.245 175.800 0.083 0.000 1.083 187 F CA -0.510 57.512 58.000 0.037 0.000 1.174 187 F CB 0.552 39.563 39.000 0.019 0.000 1.096 187 F HN -0.032 nan 8.300 nan 0.000 0.545 188 L N 4.977 126.313 121.223 0.189 0.000 2.462 188 L HA 0.226 4.568 4.340 0.004 0.000 0.272 188 L C -0.304 176.582 176.870 0.026 0.000 1.166 188 L CA -0.291 54.631 54.840 0.136 0.000 0.880 188 L CB 0.297 42.343 42.059 -0.021 0.000 1.142 188 L HN 0.306 nan 8.230 nan 0.000 0.473 189 V N 2.282 122.244 119.914 0.079 0.000 2.495 189 V HA 0.214 4.336 4.120 0.004 0.000 0.298 189 V C -0.253 175.869 176.094 0.047 0.000 1.031 189 V CA -0.775 61.538 62.300 0.021 0.000 0.871 189 V CB 2.012 33.871 31.823 0.061 0.000 0.988 189 V HN 0.623 nan 8.190 nan 0.000 0.432 190 D N 3.433 123.825 120.400 -0.013 0.000 2.312 190 D HA 0.170 4.812 4.640 0.004 0.000 0.252 190 D C 0.727 177.123 176.300 0.161 0.000 1.150 190 D CA -0.064 54.017 54.000 0.135 0.000 0.870 190 D CB 1.589 42.434 40.800 0.074 0.000 1.153 190 D HN 0.408 nan 8.370 nan 0.000 0.457 191 Q N 2.601 122.534 119.800 0.222 0.000 2.403 191 Q HA 0.185 4.528 4.340 0.004 0.000 0.203 191 Q C 1.328 177.387 176.000 0.098 0.000 0.932 191 Q CA 0.711 56.589 55.803 0.126 0.000 0.945 191 Q CB 0.826 29.631 28.738 0.111 0.000 1.045 191 Q HN 0.848 nan 8.270 nan 0.000 0.511 192 G N -0.200 108.681 108.800 0.134 0.000 2.238 192 G HA2 -0.233 3.729 3.960 0.004 0.000 0.217 192 G HA3 -0.233 3.729 3.960 0.004 0.000 0.217 192 G C 0.130 175.091 174.900 0.102 0.000 0.996 192 G CA 0.084 45.242 45.100 0.096 0.000 0.632 192 G HN 0.193 nan 8.290 nan 0.000 0.503 193 V N 2.639 122.628 119.914 0.125 0.000 2.408 193 V HA 0.757 4.879 4.120 0.004 0.000 0.267 193 V C 0.373 176.541 176.094 0.124 0.000 1.047 193 V CA 0.069 62.453 62.300 0.140 0.000 0.937 193 V CB 1.455 33.393 31.823 0.192 0.000 0.999 193 V HN 0.415 nan 8.190 nan 0.000 0.472 194 M N 5.065 124.720 119.600 0.093 0.000 2.238 194 M HA 0.707 5.190 4.480 0.004 0.000 0.278 194 M C -1.138 175.168 176.300 0.011 0.000 1.040 194 M CA -0.364 54.950 55.300 0.022 0.000 0.969 194 M CB 1.856 34.503 32.600 0.079 0.000 1.694 194 M HN 0.705 nan 8.290 nan 0.000 0.472 195 A N 2.992 125.812 122.820 -0.001 0.000 2.356 195 A HA 0.738 5.060 4.320 0.004 0.000 0.310 195 A C 0.355 177.947 177.584 0.013 0.000 1.075 195 A CA -0.289 51.755 52.037 0.012 0.000 0.746 195 A CB 0.832 19.929 19.000 0.161 0.000 1.221 195 A HN 0.861 nan 8.150 nan 0.000 0.443 196 T N -1.796 112.638 114.554 -0.201 0.000 3.084 196 T HA 0.484 4.836 4.350 0.004 0.000 0.270 196 T C 0.350 174.478 174.700 -0.953 0.000 1.008 196 T CA 0.533 62.494 62.100 -0.232 0.000 0.900 196 T CB -0.726 68.081 68.868 -0.100 0.000 1.084 196 T HN 1.723 nan 8.240 nan 0.000 0.538 197 S N -0.469 114.323 115.700 -1.514 0.000 2.615 197 S HA 0.577 5.050 4.470 0.004 0.000 0.268 197 S C 0.165 173.948 174.600 -1.361 0.000 1.146 197 S CA -0.995 56.242 58.200 -1.606 0.000 0.818 197 S CB 2.021 64.822 63.200 -0.665 0.000 1.111 197 S HN 0.016 nan 8.310 nan 0.000 0.465 198 R N 0.798 120.874 120.500 -0.706 0.000 2.115 198 R HA 0.096 4.439 4.340 0.004 0.000 0.230 198 R C 1.558 177.783 176.300 -0.125 0.000 1.111 198 R CA 2.140 58.127 56.100 -0.187 0.000 0.976 198 R CB -0.857 29.473 30.300 0.050 0.000 0.870 198 R HN 0.810 nan 8.270 nan 0.000 0.445 199 E N -1.078 119.026 120.200 -0.160 0.000 2.072 199 E HA -0.105 4.247 4.350 0.004 0.000 0.191 199 E C 1.815 178.372 176.600 -0.071 0.000 0.985 199 E CA 1.946 58.297 56.400 -0.081 0.000 0.801 199 E CB -0.290 29.360 29.700 -0.083 0.000 0.750 199 E HN 0.569 nan 8.360 nan 0.000 0.452 200 T N -0.447 114.022 114.554 -0.142 0.000 2.951 200 T HA -0.064 4.289 4.350 0.004 0.000 0.268 200 T C 1.862 176.547 174.700 -0.025 0.000 1.073 200 T CA 0.580 62.625 62.100 -0.091 0.000 1.134 200 T CB -0.228 68.560 68.868 -0.133 0.000 0.884 200 T HN 0.050 nan 8.240 nan 0.000 0.479 201 L N 1.250 122.453 121.223 -0.032 0.000 2.012 201 L HA -0.037 4.305 4.340 0.004 0.000 0.210 201 L C 2.589 179.598 176.870 0.232 0.000 1.073 201 L CA 1.870 56.791 54.840 0.136 0.000 0.748 201 L CB -0.618 41.563 42.059 0.204 0.000 0.891 201 L HN 0.067 nan 8.230 nan 0.000 0.431 202 E N -0.027 120.288 120.200 0.192 0.000 2.031 202 E HA -0.194 4.159 4.350 0.004 0.000 0.193 202 E C 2.323 179.022 176.600 0.165 0.000 0.994 202 E CA 1.949 58.487 56.400 0.231 0.000 0.800 202 E CB -0.379 29.418 29.700 0.162 0.000 0.752 202 E HN 0.605 nan 8.360 nan 0.000 0.447 203 I N 1.385 122.010 120.570 0.092 0.000 2.179 203 I HA -0.282 3.890 4.170 0.004 0.000 0.242 203 I C 2.652 178.799 176.117 0.049 0.000 1.088 203 I CA 1.525 62.856 61.300 0.052 0.000 1.357 203 I CB -0.445 37.569 38.000 0.024 0.000 1.051 203 I HN 0.076 nan 8.210 nan 0.000 0.409 204 S N 0.406 116.148 115.700 0.070 0.000 2.383 204 S HA -0.270 4.203 4.470 0.004 0.000 0.227 204 S C 2.174 176.818 174.600 0.073 0.000 1.026 204 S CA 0.948 59.188 58.200 0.066 0.000 0.981 204 S CB -0.950 62.298 63.200 0.080 0.000 0.818 204 S HN 0.533 nan 8.310 nan 0.000 0.472 205 Y N 2.771 123.064 120.300 -0.011 0.000 2.145 205 Y HA -0.022 4.530 4.550 0.004 0.000 0.286 205 Y C 2.544 178.376 175.900 -0.113 0.000 1.145 205 Y CA 1.683 59.727 58.100 -0.094 0.000 1.148 205 Y CB -0.392 37.907 38.460 -0.268 0.000 0.981 205 Y HN 0.141 nan 8.280 nan 0.000 0.507 206 R N -0.051 120.318 120.500 -0.218 0.000 2.075 206 R HA -0.149 4.193 4.340 0.004 0.000 0.232 206 R C 1.877 178.057 176.300 -0.201 0.000 1.126 206 R CA 1.359 57.302 56.100 -0.261 0.000 0.963 206 R CB -0.434 29.824 30.300 -0.069 0.000 0.858 206 R HN 0.397 nan 8.270 nan 0.000 0.435 207 N N 0.910 119.544 118.700 -0.111 0.000 2.166 207 N HA -0.133 4.609 4.740 0.004 0.000 0.186 207 N C 1.630 177.082 175.510 -0.096 0.000 1.019 207 N CA 1.484 54.487 53.050 -0.077 0.000 0.856 207 N CB -0.340 38.128 38.487 -0.032 0.000 0.993 207 N HN 0.212 nan 8.380 nan 0.000 0.426 208 A N 1.232 123.979 122.820 -0.121 0.000 1.873 208 A HA -0.069 4.253 4.320 0.004 0.000 0.215 208 A C 2.052 179.542 177.584 -0.157 0.000 1.186 208 A CA 0.901 52.874 52.037 -0.107 0.000 0.616 208 A CB -0.412 18.544 19.000 -0.072 0.000 0.823 208 A HN 0.095 nan 8.150 nan 0.000 0.442 209 I N 0.194 120.600 120.570 -0.274 0.000 2.226 209 I HA -0.222 3.950 4.170 0.004 0.000 0.245 209 I C 2.913 178.953 176.117 -0.128 0.000 1.100 209 I CA 1.302 62.461 61.300 -0.234 0.000 1.374 209 I CB -1.681 36.124 38.000 -0.326 0.000 1.057 209 I HN 0.358 nan 8.210 nan 0.000 0.413 210 A N 0.853 123.599 122.820 -0.122 0.000 1.902 210 A HA -0.207 4.115 4.320 0.004 0.000 0.217 210 A C 2.505 180.057 177.584 -0.054 0.000 1.181 210 A CA 1.438 53.432 52.037 -0.071 0.000 0.623 210 A CB -0.529 18.433 19.000 -0.064 0.000 0.818 210 A HN 0.336 nan 8.150 nan 0.000 0.443 211 R N -0.827 119.638 120.500 -0.059 0.000 2.073 211 R HA 0.021 4.363 4.340 0.004 0.000 0.229 211 R C 1.848 178.122 176.300 -0.043 0.000 1.120 211 R CA 1.001 57.076 56.100 -0.043 0.000 0.967 211 R CB -0.376 29.903 30.300 -0.036 0.000 0.862 211 R HN 0.357 nan 8.270 nan 0.000 0.436 212 L N 0.713 121.901 121.223 -0.057 0.000 2.191 212 L HA -0.093 4.249 4.340 0.004 0.000 0.212 212 L C 1.835 178.677 176.870 -0.047 0.000 1.103 212 L CA 1.577 56.382 54.840 -0.058 0.000 0.769 212 L CB -0.831 41.176 42.059 -0.086 0.000 0.908 212 L HN 0.132 nan 8.230 nan 0.000 0.438 213 S N -0.677 115.000 115.700 -0.039 0.000 2.522 213 S HA 0.131 4.603 4.470 0.004 0.000 0.227 213 S C 1.019 175.605 174.600 -0.025 0.000 0.986 213 S CA 0.049 58.235 58.200 -0.024 0.000 0.929 213 S CB 0.000 63.196 63.200 -0.008 0.000 0.769 213 S HN 0.237 nan 8.310 nan 0.000 0.529 214 I N 2.834 123.388 120.570 -0.027 0.000 2.291 214 I HA 0.209 4.382 4.170 0.004 0.000 0.292 214 I C -0.620 175.482 176.117 -0.026 0.000 1.064 214 I CA -0.164 61.122 61.300 -0.024 0.000 1.269 214 I CB 0.545 38.532 38.000 -0.022 0.000 1.418 214 I HN -0.002 nan 8.210 nan 0.000 0.485 215 L N 6.123 127.330 121.223 -0.026 0.000 2.292 215 L HA 0.340 4.682 4.340 0.004 0.000 0.284 215 L C 0.059 176.916 176.870 -0.023 0.000 1.065 215 L CA -0.656 54.167 54.840 -0.027 0.000 0.806 215 L CB 0.790 42.830 42.059 -0.032 0.000 1.175 215 L HN 0.479 nan 8.230 nan 0.000 0.431 216 D N 1.675 122.062 120.400 -0.022 0.000 2.393 216 D HA -0.038 4.604 4.640 0.004 0.000 0.246 216 D C 1.247 177.537 176.300 -0.018 0.000 1.275 216 D CA -0.236 53.752 54.000 -0.019 0.000 0.979 216 D CB 0.500 41.288 40.800 -0.019 0.000 1.101 216 D HN 0.627 nan 8.370 nan 0.000 0.505 217 E N 1.157 121.348 120.200 -0.015 0.000 2.535 217 E HA -0.386 3.966 4.350 0.004 0.000 0.249 217 E C 0.373 176.964 176.600 -0.014 0.000 1.106 217 E CA 1.623 58.015 56.400 -0.013 0.000 1.212 217 E CB -0.914 28.779 29.700 -0.012 0.000 1.058 217 E HN 0.662 nan 8.360 nan 0.000 0.469 218 E N 3.101 123.292 120.200 -0.015 0.000 1.775 218 E HA 0.184 4.536 4.350 0.004 0.000 0.266 218 E C -0.714 175.876 176.600 -0.016 0.000 1.191 218 E CA -0.191 56.201 56.400 -0.014 0.000 1.048 218 E CB -0.209 29.482 29.700 -0.014 0.000 1.081 218 E HN 0.156 nan 8.360 nan 0.000 0.434 219 N N 0.000 118.691 118.700 -0.015 0.000 1.763 219 N HA 0.000 4.742 4.740 0.004 0.000 0.220 219 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 219 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667