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 3oow_1_H DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 4.565 124.477 119.914 -0.003 0.000 2.370 3 V HA 0.236 4.356 4.120 -0.000 0.000 0.257 3 V C 1.029 177.141 176.094 0.030 0.000 1.064 3 V CA 0.303 62.609 62.300 0.011 0.000 0.975 3 V CB 0.269 32.090 31.823 -0.004 0.000 1.067 3 V HN 0.977 nan 8.190 nan 0.000 0.485 4 Q N 3.041 122.873 119.800 0.053 0.000 2.350 4 Q HA 0.236 4.576 4.340 -0.000 0.000 0.225 4 Q C -0.148 175.895 176.000 0.071 0.000 0.878 4 Q CA 0.295 56.127 55.803 0.048 0.000 0.935 4 Q CB 1.592 30.353 28.738 0.038 0.000 1.099 4 Q HN 0.612 nan 8.270 nan 0.000 0.527 5 V N 0.382 120.365 119.914 0.115 0.000 2.588 5 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 5 V C -0.096 176.110 176.094 0.187 0.000 1.042 5 V CA -0.949 61.430 62.300 0.132 0.000 0.877 5 V CB 1.719 33.612 31.823 0.118 0.000 0.996 5 V HN 0.153 nan 8.190 nan 0.000 0.425 6 G N 2.988 111.900 108.800 0.188 0.000 2.335 6 G HA2 0.568 4.528 3.960 -0.000 0.000 0.314 6 G HA3 0.568 4.528 3.960 -0.000 0.000 0.314 6 G C -0.854 174.166 174.900 0.200 0.000 1.129 6 G CA -0.377 44.881 45.100 0.264 0.000 0.912 6 G HN 0.558 nan 8.290 nan 0.000 0.443 7 V N 4.915 124.940 119.914 0.184 0.000 2.328 7 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 7 V C 0.492 176.631 176.094 0.075 0.000 1.021 7 V CA -0.486 61.882 62.300 0.114 0.000 0.838 7 V CB 0.198 32.087 31.823 0.110 0.000 0.999 7 V HN 0.742 nan 8.190 nan 0.000 0.447 11 S N -0.713 114.995 115.700 0.013 0.000 2.588 11 S HA 0.495 4.965 4.470 -0.000 0.000 0.269 11 S C 0.389 175.015 174.600 0.042 0.000 1.157 11 S CA -0.190 58.022 58.200 0.020 0.000 0.824 11 S CB 1.690 64.904 63.200 0.024 0.000 1.126 11 S HN 0.025 nan 8.310 nan 0.000 0.464 12 K N 1.096 121.515 120.400 0.032 0.000 2.152 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 12 K C 2.253 178.918 176.600 0.108 0.000 1.048 12 K CA 1.795 58.114 56.287 0.053 0.000 0.933 12 K CB -0.476 32.033 32.500 0.016 0.000 0.721 12 K HN 0.801 nan 8.250 nan 0.000 0.447 13 S N 1.184 116.931 115.700 0.077 0.000 2.469 13 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 13 S C 1.180 175.835 174.600 0.092 0.000 0.998 13 S CA 1.311 59.558 58.200 0.078 0.000 0.957 13 S CB -0.119 63.109 63.200 0.048 0.000 0.764 13 S HN 0.176 nan 8.310 nan 0.000 0.514 14 D N 0.240 120.703 120.400 0.105 0.000 2.347 14 D HA -0.012 4.628 4.640 -0.000 0.000 0.215 14 D C 1.304 177.699 176.300 0.157 0.000 0.976 14 D CA 0.259 54.320 54.000 0.101 0.000 0.884 14 D CB -0.464 40.387 40.800 0.085 0.000 0.915 14 D HN 0.640 nan 8.370 nan 0.000 0.526 15 W N 2.315 123.611 121.300 -0.005 0.000 2.374 15 W HA -0.233 4.427 4.660 0.000 0.000 0.288 15 W C 1.830 178.348 176.519 -0.002 0.000 1.218 15 W CA 1.570 58.913 57.345 -0.003 0.000 1.245 15 W CB 0.197 29.659 29.460 0.003 0.000 1.126 15 W HN 0.027 nan 8.180 nan 0.000 0.545 16 S N -0.018 115.652 115.700 -0.050 0.000 2.442 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 16 S C 0.945 175.418 174.600 -0.212 0.000 1.007 16 S CA 1.282 59.377 58.200 -0.175 0.000 0.965 16 S CB -0.757 62.411 63.200 -0.054 0.000 0.773 16 S HN 0.015 nan 8.310 nan 0.000 0.504 20 E N 1.398 121.370 120.200 -0.379 0.000 2.208 20 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 20 E C 1.806 178.288 176.600 -0.196 0.000 0.988 20 E CA 1.195 57.459 56.400 -0.225 0.000 0.828 20 E CB -0.103 29.496 29.700 -0.168 0.000 0.763 20 E HN 0.438 nan 8.360 nan 0.000 0.478 21 C N 0.492 119.658 119.300 -0.222 0.000 2.462 21 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 21 C C 2.984 177.801 174.990 -0.289 0.000 1.253 21 C CA 0.926 59.810 59.018 -0.223 0.000 1.713 21 C CB -1.075 26.549 27.740 -0.193 0.000 2.049 21 C HN 0.498 nan 8.230 nan 0.000 0.477 22 C N 0.860 119.961 119.300 -0.332 0.000 2.413 22 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 22 C C 2.245 177.072 174.990 -0.272 0.000 1.265 22 C CA 1.467 60.191 59.018 -0.490 0.000 1.752 22 C CB -1.473 26.150 27.740 -0.196 0.000 1.998 22 C HN 0.631 nan 8.230 nan 0.000 0.489 23 D N 0.802 121.111 120.400 -0.152 0.000 2.144 23 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 23 D C 1.958 178.233 176.300 -0.041 0.000 0.984 23 D CA 1.110 55.079 54.000 -0.052 0.000 0.834 23 D CB -0.324 40.445 40.800 -0.052 0.000 0.955 23 D HN 0.479 nan 8.370 nan 0.000 0.465 24 I N 0.341 120.852 120.570 -0.099 0.000 2.286 24 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 24 I C 2.324 178.370 176.117 -0.118 0.000 1.104 24 I CA 0.496 61.732 61.300 -0.108 0.000 1.397 24 I CB -0.137 37.745 38.000 -0.197 0.000 1.072 24 I HN -0.022 nan 8.210 nan 0.000 0.417 25 L N 0.333 121.453 121.223 -0.171 0.000 2.042 25 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 25 L C 2.235 179.135 176.870 0.051 0.000 1.076 25 L CA 1.313 56.084 54.840 -0.115 0.000 0.749 25 L CB -0.775 41.112 42.059 -0.286 0.000 0.893 25 L HN 0.278 nan 8.230 nan 0.000 0.432 26 D N 0.351 120.814 120.400 0.105 0.000 2.092 26 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 26 D C 1.861 178.222 176.300 0.101 0.000 0.994 26 D CA 1.553 55.658 54.000 0.176 0.000 0.828 26 D CB -0.456 40.450 40.800 0.177 0.000 0.963 26 D HN 0.471 nan 8.370 nan 0.000 0.450 27 N N 0.240 118.984 118.700 0.073 0.000 2.205 27 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 27 N C 1.621 177.173 175.510 0.070 0.000 1.015 27 N CA 0.440 53.539 53.050 0.082 0.000 0.862 27 N CB -0.015 38.542 38.487 0.117 0.000 0.986 27 N HN 0.156 nan 8.380 nan 0.000 0.429 28 L N -0.266 120.978 121.223 0.036 0.000 2.592 28 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 28 L C 1.033 177.921 176.870 0.031 0.000 1.127 28 L CA -0.142 54.709 54.840 0.019 0.000 0.884 28 L CB -0.158 41.876 42.059 -0.040 0.000 1.065 28 L HN 0.200 nan 8.230 nan 0.000 0.457 29 G N 1.540 110.371 108.800 0.052 0.000 2.221 29 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 29 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 29 G C 0.077 175.013 174.900 0.060 0.000 1.041 29 G CA -0.027 45.106 45.100 0.056 0.000 0.807 29 G HN 0.334 nan 8.290 nan 0.000 0.502 30 I N 0.999 121.618 120.570 0.082 0.000 2.353 30 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 30 I C 1.278 177.500 176.117 0.176 0.000 0.992 30 I CA -0.373 60.983 61.300 0.093 0.000 1.268 30 I CB 1.530 39.567 38.000 0.063 0.000 1.387 30 I HN 0.151 nan 8.210 nan 0.000 0.478 31 G N 5.660 114.530 108.800 0.116 0.000 2.403 31 G HA2 0.395 4.355 3.960 -0.000 0.000 0.259 31 G HA3 0.395 4.355 3.960 -0.000 0.000 0.259 31 G C -1.087 173.912 174.900 0.166 0.000 1.244 31 G CA 0.031 45.179 45.100 0.079 0.000 0.849 31 G HN 0.669 nan 8.290 nan 0.000 0.532 32 Y N -0.971 119.349 120.300 0.033 0.000 2.670 32 Y HA 0.718 5.268 4.550 -0.000 0.000 0.334 32 Y C -0.605 175.330 175.900 0.058 0.000 1.185 32 Y CA -1.613 56.516 58.100 0.048 0.000 1.053 32 Y CB 1.165 39.657 38.460 0.052 0.000 1.298 32 Y HN 0.710 nan 8.280 nan 0.000 0.459 33 E N 1.051 121.360 120.200 0.183 0.000 2.312 33 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 33 E C -1.380 175.399 176.600 0.299 0.000 0.894 33 E CA -1.152 55.324 56.400 0.127 0.000 0.773 33 E CB 2.489 32.251 29.700 0.104 0.000 1.241 33 E HN 1.035 nan 8.360 nan 0.000 0.432 34 C N 0.246 119.675 119.300 0.216 0.000 2.441 34 C HA 0.857 5.317 4.460 -0.000 0.000 0.318 34 C C -0.494 174.524 174.990 0.046 0.000 1.222 34 C CA -0.587 58.544 59.018 0.188 0.000 1.474 34 C CB 0.456 28.361 27.740 0.275 0.000 2.125 34 C HN 1.039 nan 8.230 nan 0.000 0.479 35 E N 1.505 121.708 120.200 0.004 0.000 2.366 35 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 35 E C -1.594 174.952 176.600 -0.090 0.000 0.923 35 E CA -0.587 55.777 56.400 -0.060 0.000 0.761 35 E CB 2.402 32.066 29.700 -0.060 0.000 1.231 35 E HN 0.681 nan 8.360 nan 0.000 0.443 36 V N 3.362 123.222 119.914 -0.089 0.000 2.385 36 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 36 V C -0.521 175.520 176.094 -0.088 0.000 1.043 36 V CA -0.394 61.862 62.300 -0.074 0.000 0.906 36 V CB 1.014 32.802 31.823 -0.059 0.000 0.995 36 V HN 0.420 nan 8.190 nan 0.000 0.467 37 V N 4.294 124.143 119.914 -0.109 0.000 2.419 37 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 37 V C 0.070 176.117 176.094 -0.079 0.000 1.017 37 V CA -0.290 61.941 62.300 -0.116 0.000 0.844 37 V CB 1.872 33.555 31.823 -0.233 0.000 1.011 37 V HN 0.818 nan 8.190 nan 0.000 0.429 38 S N 3.600 119.270 115.700 -0.050 0.000 2.452 38 S HA 0.574 5.044 4.470 -0.000 0.000 0.284 38 S C 1.320 175.879 174.600 -0.069 0.000 1.171 38 S CA 0.175 58.344 58.200 -0.051 0.000 1.064 38 S CB 1.530 64.719 63.200 -0.017 0.000 0.967 38 S HN 0.961 nan 8.310 nan 0.000 0.484 39 A N 4.322 127.051 122.820 -0.152 0.000 1.933 39 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 39 A C 1.550 179.017 177.584 -0.195 0.000 1.175 39 A CA 1.754 53.673 52.037 -0.197 0.000 0.628 39 A CB -0.886 17.912 19.000 -0.336 0.000 0.814 39 A HN 1.014 nan 8.150 nan 0.000 0.444 40 H N -1.858 117.232 119.070 0.034 0.000 2.486 40 H HA 0.175 4.731 4.556 -0.000 0.000 0.287 40 H C 2.227 177.558 175.328 0.005 0.000 1.010 40 H CA 0.833 56.895 56.048 0.023 0.000 1.324 40 H CB 0.197 29.966 29.762 0.011 0.000 1.446 40 H HN 0.355 nan 8.280 nan 0.000 0.537 41 R N 0.266 120.823 120.500 0.095 0.000 2.206 41 R HA 0.058 4.398 4.340 -0.000 0.000 0.198 41 R C 0.374 176.687 176.300 0.022 0.000 0.986 41 R CA 1.294 57.425 56.100 0.050 0.000 1.029 41 R CB 0.663 30.985 30.300 0.037 0.000 0.966 41 R HN 0.209 nan 8.270 nan 0.000 0.487 42 T N -1.750 112.810 114.554 0.010 0.000 3.630 42 T HA 0.258 4.608 4.350 -0.000 0.000 0.238 42 T C -2.172 172.528 174.700 0.001 0.000 1.195 42 T CA -1.532 60.570 62.100 0.003 0.000 1.433 42 T CB 1.176 70.046 68.868 0.003 0.000 0.940 42 T HN -0.136 nan 8.240 nan 0.000 0.641 43 P HA -0.055 nan 4.420 nan 0.000 0.217 43 P C 0.780 178.032 177.300 -0.080 0.000 1.150 43 P CA 1.110 64.177 63.100 -0.054 0.000 0.832 43 P CB 0.287 31.924 31.700 -0.105 0.000 0.787 44 D N 0.089 120.446 120.400 -0.072 0.000 2.117 44 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 44 D C 1.296 177.638 176.300 0.070 0.000 0.982 44 D CA 0.947 54.924 54.000 -0.038 0.000 0.828 44 D CB -0.533 40.250 40.800 -0.028 0.000 0.967 44 D HN 0.282 nan 8.370 nan 0.000 0.464 48 D N 0.188 120.745 120.400 0.262 0.000 2.097 48 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 48 D C 1.938 178.313 176.300 0.125 0.000 0.989 48 D CA 1.733 55.827 54.000 0.155 0.000 0.827 48 D CB -0.591 40.285 40.800 0.127 0.000 0.966 48 D HN 0.334 nan 8.370 nan 0.000 0.456 49 Y N 1.668 122.006 120.300 0.063 0.000 2.128 49 Y HA -0.266 4.284 4.550 -0.000 0.000 0.284 49 Y C 2.319 178.234 175.900 0.025 0.000 1.154 49 Y CA 2.083 60.208 58.100 0.041 0.000 1.149 49 Y CB -0.377 38.110 38.460 0.045 0.000 0.976 49 Y HN -0.038 nan 8.280 nan 0.000 0.505 50 A N -0.008 122.930 122.820 0.197 0.000 1.877 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 50 A C 2.083 179.647 177.584 -0.033 0.000 1.186 50 A CA 1.877 53.962 52.037 0.080 0.000 0.620 50 A CB -0.820 18.202 19.000 0.036 0.000 0.822 50 A HN 0.617 nan 8.150 nan 0.000 0.443 51 E N -0.777 119.403 120.200 -0.034 0.000 2.085 51 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 51 E C 1.967 178.532 176.600 -0.057 0.000 0.994 51 E CA 1.783 58.155 56.400 -0.047 0.000 0.801 51 E CB -0.194 29.498 29.700 -0.013 0.000 0.743 51 E HN 0.827 nan 8.360 nan 0.000 0.453 52 T N -2.491 112.014 114.554 -0.082 0.000 3.086 52 T HA 0.371 4.721 4.350 -0.000 0.000 0.250 52 T C 1.734 176.341 174.700 -0.155 0.000 1.074 52 T CA 0.311 62.350 62.100 -0.102 0.000 0.988 52 T CB 0.496 69.307 68.868 -0.096 0.000 0.988 52 T HN 0.122 nan 8.240 nan 0.000 0.530 53 A N 2.652 125.354 122.820 -0.198 0.000 1.865 53 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 53 A C 2.373 179.887 177.584 -0.117 0.000 1.191 53 A CA 1.958 53.862 52.037 -0.221 0.000 0.623 53 A CB -0.754 18.145 19.000 -0.169 0.000 0.826 53 A HN 0.540 nan 8.150 nan 0.000 0.444 54 K N 0.083 120.438 120.400 -0.075 0.000 2.026 54 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 54 K C 2.124 178.696 176.600 -0.047 0.000 1.048 54 K CA 1.700 57.959 56.287 -0.047 0.000 0.929 54 K CB -0.251 32.230 32.500 -0.032 0.000 0.713 54 K HN 0.765 nan 8.250 nan 0.000 0.439 55 E N 0.306 120.475 120.200 -0.051 0.000 2.204 55 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 55 E C 1.544 178.116 176.600 -0.047 0.000 0.990 55 E CA 0.942 57.316 56.400 -0.043 0.000 0.821 55 E CB -0.138 29.538 29.700 -0.039 0.000 0.750 55 E HN 0.266 nan 8.360 nan 0.000 0.477 56 R N 0.007 120.467 120.500 -0.067 0.000 2.313 56 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 56 R C 1.076 177.346 176.300 -0.050 0.000 0.958 56 R CA 0.535 56.595 56.100 -0.067 0.000 1.047 56 R CB 0.337 30.575 30.300 -0.104 0.000 0.955 56 R HN 0.485 nan 8.270 nan 0.000 0.481 57 G N 0.650 109.425 108.800 -0.042 0.000 2.194 57 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 57 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 57 G C 0.163 175.052 174.900 -0.018 0.000 0.987 57 G CA -0.456 44.628 45.100 -0.027 0.000 0.635 57 G HN 0.141 nan 8.290 nan 0.000 0.520 58 L N 0.244 121.451 121.223 -0.025 0.000 2.461 58 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 58 L C 1.528 178.402 176.870 0.007 0.000 1.197 58 L CA -0.147 54.692 54.840 -0.002 0.000 0.836 58 L CB 0.681 42.734 42.059 -0.009 0.000 1.105 58 L HN -0.034 nan 8.230 nan 0.000 0.477 59 K N 1.503 121.918 120.400 0.025 0.000 2.436 59 K HA 0.307 4.627 4.320 -0.000 0.000 0.198 59 K C -0.373 176.255 176.600 0.047 0.000 1.174 59 K CA 0.400 56.704 56.287 0.028 0.000 0.951 59 K CB 1.163 33.676 32.500 0.022 0.000 1.040 59 K HN 0.348 nan 8.250 nan 0.000 0.536 60 V N 1.999 121.950 119.914 0.062 0.000 2.888 60 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 60 V C -0.758 175.396 176.094 0.099 0.000 1.114 60 V CA -0.876 61.474 62.300 0.083 0.000 0.940 60 V CB 2.757 34.632 31.823 0.086 0.000 1.021 60 V HN -0.026 nan 8.190 nan 0.000 0.426 61 I N 4.330 124.967 120.570 0.111 0.000 2.433 61 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 61 I C -0.847 175.333 176.117 0.105 0.000 1.001 61 I CA -0.479 60.900 61.300 0.133 0.000 1.119 61 I CB 1.994 40.093 38.000 0.164 0.000 1.289 61 I HN 0.409 nan 8.210 nan 0.000 0.438 62 I N 5.593 126.214 120.570 0.085 0.000 2.362 62 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 62 I C -0.033 176.111 176.117 0.045 0.000 0.994 62 I CA -0.421 60.909 61.300 0.050 0.000 1.158 62 I CB 1.678 39.678 38.000 0.001 0.000 1.315 62 I HN 0.591 nan 8.210 nan 0.000 0.451 63 A N 4.826 127.672 122.820 0.044 0.000 2.343 63 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 63 A C -0.165 177.438 177.584 0.030 0.000 1.092 63 A CA -0.519 51.535 52.037 0.028 0.000 0.751 63 A CB 1.388 20.406 19.000 0.030 0.000 1.203 63 A HN 0.797 nan 8.150 nan 0.000 0.452 64 G N 0.415 109.228 108.800 0.022 0.000 2.416 64 G HA2 0.831 4.791 3.960 -0.000 0.000 0.329 64 G HA3 0.831 4.791 3.960 -0.000 0.000 0.329 64 G C -0.420 174.490 174.900 0.017 0.000 1.173 64 G CA 0.045 45.159 45.100 0.024 0.000 0.929 64 G HN 1.848 nan 8.290 nan 0.000 0.475 65 A N 0.288 123.118 122.820 0.018 0.000 2.601 65 A HA 0.952 5.272 4.320 -0.000 0.000 0.291 65 A C -0.189 177.401 177.584 0.011 0.000 1.075 65 A CA -0.037 52.005 52.037 0.009 0.000 0.671 65 A CB 1.355 20.353 19.000 -0.004 0.000 1.277 65 A HN 1.842 nan 8.150 nan 0.000 0.417 66 G N -1.281 107.523 108.800 0.006 0.000 2.730 66 G HA2 0.840 4.800 3.960 -0.000 0.000 0.289 66 G HA3 0.840 4.800 3.960 -0.000 0.000 0.289 66 G C 0.618 175.515 174.900 -0.006 0.000 1.341 66 G CA 0.300 45.403 45.100 0.005 0.000 0.932 66 G HN 2.488 nan 8.290 nan 0.000 0.481 67 G N -0.235 108.562 108.800 -0.006 0.000 2.531 67 G HA2 0.239 4.199 3.960 -0.000 0.000 0.274 67 G HA3 0.239 4.199 3.960 -0.000 0.000 0.274 67 G C 0.829 175.714 174.900 -0.026 0.000 1.159 67 G CA 0.614 45.704 45.100 -0.016 0.000 0.969 67 G HN 2.160 nan 8.290 nan 0.000 0.554 68 A N 0.661 123.440 122.820 -0.069 0.000 2.797 68 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 68 A C 0.778 178.192 177.584 -0.284 0.000 1.580 68 A CA 1.406 53.361 52.037 -0.136 0.000 1.277 68 A CB -0.719 18.167 19.000 -0.189 0.000 1.101 68 A HN 2.342 nan 8.150 nan 0.000 0.562 69 A N 2.604 125.388 122.820 -0.059 0.000 2.621 69 A HA 0.486 4.806 4.320 -0.000 0.000 0.329 69 A C 0.466 178.138 177.584 0.147 0.000 1.458 69 A CA -0.411 51.623 52.037 -0.003 0.000 1.052 69 A CB -0.516 18.502 19.000 0.030 0.000 1.142 69 A HN 0.934 nan 8.150 nan 0.000 0.523 70 H N 1.903 120.997 119.070 0.040 0.000 2.595 70 H HA 0.004 4.560 4.556 -0.000 0.000 0.265 70 H C 1.754 177.061 175.328 -0.034 0.000 0.953 70 H CA 0.249 56.305 56.048 0.013 0.000 1.197 70 H CB 0.423 30.211 29.762 0.044 0.000 1.438 70 H HN 0.624 nan 8.280 nan 0.000 0.531 71 L N 2.429 123.674 121.223 0.037 0.000 2.013 71 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 71 L C -0.949 175.944 176.870 0.037 0.000 1.073 71 L CA 1.880 56.725 54.840 0.007 0.000 0.753 71 L CB -0.832 41.208 42.059 -0.032 0.000 0.890 71 L HN 0.084 nan 8.230 nan 0.000 0.432 72 P HA -0.024 nan 4.420 nan 0.000 0.216 72 P C 0.769 178.094 177.300 0.042 0.000 1.153 72 P CA 1.322 64.448 63.100 0.045 0.000 0.848 72 P CB -0.323 31.404 31.700 0.047 0.000 0.787 76 A N 0.599 123.423 122.820 0.007 0.000 1.972 76 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 76 A C 2.124 179.690 177.584 -0.030 0.000 1.169 76 A CA 2.507 54.544 52.037 -0.000 0.000 0.635 76 A CB -0.514 18.492 19.000 0.010 0.000 0.810 76 A HN 1.009 nan 8.150 nan 0.000 0.446 77 A N -1.265 121.525 122.820 -0.050 0.000 2.067 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 77 A C 1.874 179.373 177.584 -0.141 0.000 1.158 77 A CA 1.530 53.519 52.037 -0.080 0.000 0.661 77 A CB -0.099 18.857 19.000 -0.074 0.000 0.801 77 A HN 0.263 nan 8.150 nan 0.000 0.452 78 K N -0.997 119.295 120.400 -0.181 0.000 2.374 78 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 78 K C -0.017 176.504 176.600 -0.131 0.000 1.040 78 K CA 0.358 56.498 56.287 -0.245 0.000 1.085 78 K CB 0.536 32.766 32.500 -0.450 0.000 0.873 78 K HN 0.348 nan 8.250 nan 0.000 0.539 79 T N -0.198 114.311 114.554 -0.074 0.000 2.900 79 T HA 0.185 4.535 4.350 -0.000 0.000 0.295 79 T C 0.810 175.496 174.700 -0.023 0.000 1.044 79 T CA -0.392 61.685 62.100 -0.040 0.000 0.995 79 T CB 1.581 70.442 68.868 -0.012 0.000 1.072 79 T HN 0.169 nan 8.240 nan 0.000 0.473 80 T N 2.044 116.588 114.554 -0.016 0.000 3.113 80 T HA 0.306 4.656 4.350 -0.000 0.000 0.256 80 T C 1.024 175.731 174.700 0.011 0.000 1.131 80 T CA 0.003 62.101 62.100 -0.004 0.000 1.074 80 T CB -0.435 68.430 68.868 -0.005 0.000 0.944 80 T HN 0.447 nan 8.240 nan 0.000 0.516 81 L N 2.500 123.732 121.223 0.015 0.000 2.467 81 L HA 0.307 4.647 4.340 -0.000 0.000 0.270 81 L C -1.865 175.035 176.870 0.050 0.000 1.205 81 L CA -2.183 52.676 54.840 0.032 0.000 0.828 81 L CB -0.058 42.022 42.059 0.034 0.000 1.101 81 L HN 0.038 nan 8.230 nan 0.000 0.479 82 P HA 0.064 nan 4.420 nan 0.000 0.267 82 P C -0.877 176.485 177.300 0.103 0.000 1.205 82 P CA -0.013 63.145 63.100 0.097 0.000 0.765 82 P CB 0.785 32.566 31.700 0.136 0.000 0.828 83 V N 5.030 125.001 119.914 0.095 0.000 2.495 83 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 83 V C 0.389 176.550 176.094 0.111 0.000 1.031 83 V CA -0.679 61.678 62.300 0.095 0.000 0.871 83 V CB 1.590 33.455 31.823 0.069 0.000 0.988 83 V HN 0.351 nan 8.190 nan 0.000 0.432 84 L N 4.276 125.580 121.223 0.135 0.000 2.296 84 L HA 0.753 5.093 4.340 -0.000 0.000 0.286 84 L C 0.631 177.597 176.870 0.160 0.000 1.023 84 L CA -0.374 54.587 54.840 0.200 0.000 0.812 84 L CB 1.665 43.843 42.059 0.199 0.000 1.223 84 L HN 0.764 nan 8.230 nan 0.000 0.421 85 G N 2.606 111.512 108.800 0.177 0.000 2.368 85 G HA2 0.553 4.513 3.960 -0.000 0.000 0.320 85 G HA3 0.553 4.513 3.960 -0.000 0.000 0.320 85 G C -0.823 174.172 174.900 0.158 0.000 1.158 85 G CA -0.316 44.855 45.100 0.119 0.000 0.912 85 G HN 0.298 nan 8.290 nan 0.000 0.456 86 V N 4.737 124.712 119.914 0.101 0.000 2.334 86 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 86 V C -2.144 173.980 176.094 0.051 0.000 1.016 86 V CA -1.707 60.644 62.300 0.086 0.000 0.832 86 V CB 1.919 33.767 31.823 0.041 0.000 0.999 86 V HN 0.600 nan 8.190 nan 0.000 0.439 87 P HA 0.213 nan 4.420 nan 0.000 0.281 87 P C -0.325 176.988 177.300 0.021 0.000 1.286 87 P CA -0.014 63.104 63.100 0.029 0.000 0.772 87 P CB 0.868 32.581 31.700 0.022 0.000 0.862 88 V N 4.641 124.565 119.914 0.017 0.000 2.649 88 V HA 0.122 4.242 4.120 -0.000 0.000 0.292 88 V C 1.032 177.131 176.094 0.009 0.000 1.055 88 V CA -0.479 61.828 62.300 0.011 0.000 1.023 88 V CB 0.742 32.573 31.823 0.013 0.000 0.992 88 V HN 0.471 nan 8.190 nan 0.000 0.480 89 K N 3.790 124.193 120.400 0.005 0.000 2.382 89 K HA 0.142 4.462 4.320 -0.000 0.000 0.286 89 K C 0.473 177.075 176.600 0.004 0.000 1.062 89 K CA -0.161 56.128 56.287 0.004 0.000 1.000 89 K CB 0.230 32.730 32.500 0.001 0.000 0.954 89 K HN 0.903 nan 8.250 nan 0.000 0.470 90 S N 2.343 118.046 115.700 0.004 0.000 2.592 90 S HA 0.023 4.493 4.470 -0.000 0.000 0.271 90 S C 1.266 175.868 174.600 0.003 0.000 1.326 90 S CA -0.257 57.946 58.200 0.004 0.000 1.024 90 S CB 1.654 64.855 63.200 0.002 0.000 0.921 90 S HN 0.703 nan 8.310 nan 0.000 0.527 91 S N 1.146 116.848 115.700 0.003 0.000 2.387 91 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 91 S C 1.906 176.507 174.600 0.001 0.000 1.026 91 S CA 1.239 59.440 58.200 0.002 0.000 0.972 91 S CB -1.560 61.642 63.200 0.003 0.000 0.814 91 S HN 1.010 nan 8.310 nan 0.000 0.477 92 T N 0.315 114.869 114.554 0.000 0.000 2.852 92 T HA 0.235 4.585 4.350 -0.000 0.000 0.256 92 T C 1.526 176.227 174.700 0.000 0.000 1.038 92 T CA 0.586 62.685 62.100 -0.000 0.000 1.141 92 T CB -0.592 68.275 68.868 -0.001 0.000 0.869 92 T HN 0.380 nan 8.240 nan 0.000 0.439 93 L N 1.098 122.321 121.223 0.001 0.000 2.769 93 L HA 0.377 4.717 4.340 -0.000 0.000 0.240 93 L C 0.065 176.936 176.870 0.002 0.000 1.163 93 L CA -0.289 54.551 54.840 0.001 0.000 0.962 93 L CB -0.354 41.706 42.059 0.002 0.000 1.258 93 L HN 0.227 nan 8.230 nan 0.000 0.513 94 N N 1.152 119.853 118.700 0.002 0.000 2.725 94 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 94 N C 1.113 176.625 175.510 0.003 0.000 1.103 94 N CA 1.116 54.168 53.050 0.002 0.000 0.707 94 N CB -1.364 37.124 38.487 0.001 0.000 1.043 94 N HN 0.639 nan 8.380 nan 0.000 0.553 95 G N -0.541 108.262 108.800 0.004 0.000 2.159 95 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.256 95 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.256 95 G C 0.637 175.540 174.900 0.006 0.000 0.977 95 G CA 1.003 46.106 45.100 0.006 0.000 0.652 95 G HN 0.593 nan 8.290 nan 0.000 0.531 96 Q N 0.536 120.339 119.800 0.005 0.000 2.061 96 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 96 Q C 2.408 178.413 176.000 0.008 0.000 0.984 96 Q CA 2.484 58.290 55.803 0.004 0.000 0.846 96 Q CB -0.219 28.521 28.738 0.003 0.000 0.902 96 Q HN 0.664 nan 8.270 nan 0.000 0.421 97 D N -0.056 120.349 120.400 0.009 0.000 2.104 97 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 97 D C 1.894 178.206 176.300 0.019 0.000 0.994 97 D CA 1.776 55.784 54.000 0.014 0.000 0.830 97 D CB -0.763 40.043 40.800 0.010 0.000 0.959 97 D HN 0.153 nan 8.370 nan 0.000 0.452 98 S N 0.375 116.083 115.700 0.014 0.000 2.365 98 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 98 S C 1.824 176.437 174.600 0.021 0.000 1.039 98 S CA 1.186 59.397 58.200 0.018 0.000 1.033 98 S CB -0.541 62.667 63.200 0.014 0.000 0.887 98 S HN 0.307 nan 8.310 nan 0.000 0.447 99 L N 1.752 122.982 121.223 0.013 0.000 2.027 99 L HA 0.057 4.397 4.340 -0.000 0.000 0.206 99 L C 1.992 178.865 176.870 0.004 0.000 1.074 99 L CA 1.624 56.467 54.840 0.004 0.000 0.745 99 L CB -0.729 41.329 42.059 -0.002 0.000 0.898 99 L HN 0.277 nan 8.230 nan 0.000 0.433 100 L N -1.043 120.186 121.223 0.010 0.000 2.093 100 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 100 L C 2.402 179.288 176.870 0.027 0.000 1.085 100 L CA 1.209 56.056 54.840 0.012 0.000 0.755 100 L CB -0.622 41.445 42.059 0.014 0.000 0.904 100 L HN 0.242 nan 8.230 nan 0.000 0.435 101 S N -0.212 115.516 115.700 0.047 0.000 2.447 101 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 101 S C 1.845 176.494 174.600 0.081 0.000 1.006 101 S CA 1.011 59.263 58.200 0.088 0.000 0.957 101 S CB -0.032 63.241 63.200 0.121 0.000 0.773 101 S HN 0.315 nan 8.310 nan 0.000 0.507 102 I N -0.593 120.005 120.570 0.046 0.000 2.729 102 I HA 0.062 4.232 4.170 -0.000 0.000 0.256 102 I C 2.139 178.255 176.117 -0.001 0.000 1.115 102 I CA 0.431 61.749 61.300 0.030 0.000 1.446 102 I CB -0.140 37.874 38.000 0.024 0.000 1.176 102 I HN 0.119 nan 8.210 nan 0.000 0.446 103 V N 0.526 120.430 119.914 -0.017 0.000 2.788 103 V HA -0.029 4.091 4.120 -0.000 0.000 0.251 103 V C 1.363 177.437 176.094 -0.034 0.000 1.068 103 V CA 1.039 63.312 62.300 -0.045 0.000 1.090 103 V CB -0.149 31.637 31.823 -0.062 0.000 0.710 103 V HN 0.280 nan 8.190 nan 0.000 0.467 107 A N 0.278 123.092 122.820 -0.010 0.000 2.567 107 A HA 0.448 4.768 4.320 -0.000 0.000 0.240 107 A C 1.271 178.850 177.584 -0.008 0.000 1.053 107 A CA 1.708 53.740 52.037 -0.009 0.000 0.755 107 A CB -0.816 18.179 19.000 -0.007 0.000 0.978 107 A HN 1.445 nan 8.150 nan 0.000 0.507 108 G N 0.980 109.775 108.800 -0.007 0.000 2.905 108 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.196 108 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.196 108 G C -0.112 174.784 174.900 -0.007 0.000 1.044 108 G CA 0.066 45.162 45.100 -0.006 0.000 0.778 108 G HN 0.857 nan 8.290 nan 0.000 0.474 109 I N 3.245 123.810 120.570 -0.008 0.000 2.493 109 I HA 0.378 4.548 4.170 -0.000 0.000 0.279 109 I C -2.387 173.725 176.117 -0.008 0.000 1.045 109 I CA -1.928 59.367 61.300 -0.008 0.000 1.106 109 I CB 1.076 39.070 38.000 -0.011 0.000 1.216 109 I HN 0.039 nan 8.210 nan 0.000 0.459 110 P HA 0.516 nan 4.420 nan 0.000 0.286 110 P C -0.752 176.544 177.300 -0.007 0.000 1.261 110 P CA -0.480 62.615 63.100 -0.010 0.000 0.821 110 P CB 2.327 34.024 31.700 -0.006 0.000 1.013 111 V N 1.448 121.349 119.914 -0.021 0.000 2.483 111 V HA 0.514 4.634 4.120 -0.000 0.000 0.297 111 V C 0.168 176.217 176.094 -0.074 0.000 1.027 111 V CA -0.998 61.290 62.300 -0.020 0.000 0.855 111 V CB 1.587 33.407 31.823 -0.006 0.000 0.995 111 V HN 0.792 nan 8.190 nan 0.000 0.424 112 A N 3.736 126.504 122.820 -0.086 0.000 2.396 112 A HA 0.609 4.929 4.320 -0.000 0.000 0.279 112 A C 0.460 177.832 177.584 -0.354 0.000 1.165 112 A CA 0.021 51.902 52.037 -0.260 0.000 0.824 112 A CB -0.164 18.686 19.000 -0.251 0.000 1.100 112 A HN 0.776 nan 8.150 nan 0.000 0.516 113 T N 3.035 117.271 114.554 -0.530 0.000 2.824 113 T HA 0.637 4.987 4.350 -0.000 0.000 0.280 113 T C -0.481 173.738 174.700 -0.802 0.000 0.995 113 T CA 0.074 61.914 62.100 -0.434 0.000 1.009 113 T CB 0.523 69.259 68.868 -0.220 0.000 0.955 113 T HN 0.372 nan 8.240 nan 0.000 0.452 114 F N 0.710 120.599 119.950 -0.102 0.000 2.613 114 F HA 0.705 5.232 4.527 -0.000 0.000 0.342 114 F C 0.900 176.668 175.800 -0.053 0.000 1.066 114 F CA -1.444 56.503 58.000 -0.088 0.000 1.002 114 F CB 0.660 39.606 39.000 -0.090 0.000 1.319 114 F HN 0.631 nan 8.300 nan 0.000 0.495 115 A N 0.763 123.667 122.820 0.139 0.000 2.507 115 A HA 0.277 4.597 4.320 -0.000 0.000 0.235 115 A C -0.029 177.590 177.584 0.057 0.000 1.070 115 A CA -0.293 51.785 52.037 0.067 0.000 0.768 115 A CB -0.415 18.623 19.000 0.064 0.000 1.011 115 A HN 0.603 nan 8.150 nan 0.000 0.502 116 I N 1.695 122.283 120.570 0.030 0.000 2.683 116 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 116 I C 1.265 177.393 176.117 0.019 0.000 1.175 116 I CA 1.703 63.016 61.300 0.022 0.000 1.429 116 I CB -0.562 37.445 38.000 0.012 0.000 1.371 116 I HN 1.176 nan 8.210 nan 0.000 0.569 120 G N 0.517 109.341 108.800 0.040 0.000 2.408 120 G HA2 0.153 4.113 3.960 -0.000 0.000 0.217 120 G HA3 0.153 4.113 3.960 -0.000 0.000 0.217 120 G C 1.637 176.518 174.900 -0.032 0.000 1.150 120 G CA 1.853 46.999 45.100 0.077 0.000 0.776 120 G HN 1.257 nan 8.290 nan 0.000 0.542 121 A N 0.972 123.761 122.820 -0.052 0.000 1.877 121 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 121 A C 2.304 179.797 177.584 -0.152 0.000 1.186 121 A CA 1.973 53.947 52.037 -0.104 0.000 0.620 121 A CB -0.367 18.573 19.000 -0.100 0.000 0.822 121 A HN 0.368 nan 8.150 nan 0.000 0.443 122 K N -0.324 120.006 120.400 -0.116 0.000 2.026 122 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 122 K C 1.772 178.270 176.600 -0.170 0.000 1.048 122 K CA 1.507 57.724 56.287 -0.118 0.000 0.929 122 K CB -0.230 32.246 32.500 -0.040 0.000 0.713 122 K HN 0.360 nan 8.250 nan 0.000 0.439 123 N N 0.688 119.293 118.700 -0.157 0.000 2.244 123 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 123 N C 1.603 176.765 175.510 -0.580 0.000 1.016 123 N CA 1.151 54.070 53.050 -0.219 0.000 0.866 123 N CB -0.228 38.240 38.487 -0.032 0.000 0.980 123 N HN 0.196 nan 8.380 nan 0.000 0.430 124 A N 0.866 123.233 122.820 -0.756 0.000 1.933 124 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 124 A C 2.344 179.685 177.584 -0.404 0.000 1.175 124 A CA 1.822 53.321 52.037 -0.896 0.000 0.628 124 A CB -0.760 17.896 19.000 -0.574 0.000 0.814 124 A HN 0.297 nan 8.150 nan 0.000 0.444 125 A N -0.265 122.376 122.820 -0.299 0.000 1.902 125 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 125 A C 2.156 179.608 177.584 -0.221 0.000 1.181 125 A CA 1.504 53.403 52.037 -0.231 0.000 0.623 125 A CB -0.592 18.263 19.000 -0.242 0.000 0.818 125 A HN 0.468 nan 8.150 nan 0.000 0.443 126 L N -2.346 118.725 121.223 -0.255 0.000 2.093 126 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 126 L C 2.433 179.229 176.870 -0.123 0.000 1.085 126 L CA 1.298 55.991 54.840 -0.245 0.000 0.755 126 L CB -0.418 41.486 42.059 -0.258 0.000 0.904 126 L HN 0.503 nan 8.230 nan 0.000 0.435 127 F N 0.545 120.350 119.950 -0.241 0.000 2.186 127 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 127 F C 2.459 178.207 175.800 -0.087 0.000 1.090 127 F CA 1.084 59.007 58.000 -0.128 0.000 1.307 127 F CB -0.136 38.790 39.000 -0.124 0.000 1.019 127 F HN -0.004 nan 8.300 nan 0.000 0.489 128 A N 0.510 123.347 122.820 0.028 0.000 1.883 128 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 128 A C 2.412 179.944 177.584 -0.086 0.000 1.186 128 A CA 1.992 54.021 52.037 -0.012 0.000 0.624 128 A CB -1.605 17.386 19.000 -0.014 0.000 0.822 128 A HN 0.482 nan 8.150 nan 0.000 0.444 129 A N 0.280 123.032 122.820 -0.113 0.000 1.908 129 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 129 A C 2.516 180.022 177.584 -0.131 0.000 1.181 129 A CA 2.583 54.552 52.037 -0.112 0.000 0.627 129 A CB -1.025 17.893 19.000 -0.136 0.000 0.818 129 A HN 1.101 nan 8.150 nan 0.000 0.445 130 S N -0.222 115.356 115.700 -0.204 0.000 2.423 130 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 130 S C 1.828 176.283 174.600 -0.241 0.000 1.014 130 S CA 1.225 59.283 58.200 -0.236 0.000 0.965 130 S CB -0.687 62.322 63.200 -0.319 0.000 0.785 130 S HN 0.486 nan 8.310 nan 0.000 0.495 131 I N 1.154 121.560 120.570 -0.273 0.000 2.252 131 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 131 I C 2.064 178.157 176.117 -0.040 0.000 1.102 131 I CA 1.218 62.425 61.300 -0.155 0.000 1.385 131 I CB -0.264 37.674 38.000 -0.103 0.000 1.064 131 I HN 0.274 nan 8.210 nan 0.000 0.414 132 L N 0.434 121.633 121.223 -0.041 0.000 2.558 132 L HA -0.060 4.280 4.340 -0.000 0.000 0.225 132 L C 2.523 179.395 176.870 0.002 0.000 1.128 132 L CA 0.242 55.076 54.840 -0.010 0.000 0.868 132 L CB -0.427 41.623 42.059 -0.014 0.000 1.006 132 L HN 0.362 nan 8.230 nan 0.000 0.454 133 Q N -0.219 119.582 119.800 0.001 0.000 2.224 133 Q HA -0.244 4.096 4.340 -0.000 0.000 0.203 133 Q C 1.552 177.587 176.000 0.057 0.000 0.970 133 Q CA 1.311 57.121 55.803 0.012 0.000 0.865 133 Q CB -0.531 28.203 28.738 -0.008 0.000 0.922 133 Q HN 0.567 nan 8.270 nan 0.000 0.445 134 H N -0.268 118.777 119.070 -0.042 0.000 3.109 134 H HA 0.107 4.663 4.556 -0.000 0.000 0.298 134 H C -0.281 175.032 175.328 -0.025 0.000 1.248 134 H CA 0.596 56.624 56.048 -0.033 0.000 1.204 134 H CB 0.375 30.113 29.762 -0.039 0.000 1.367 134 H HN 0.308 nan 8.280 nan 0.000 0.592 135 T N -0.786 113.730 114.554 -0.063 0.000 3.384 135 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 135 T C -1.100 173.570 174.700 -0.050 0.000 0.837 135 T CA -0.203 61.839 62.100 -0.097 0.000 0.888 135 T CB 0.402 69.223 68.868 -0.078 0.000 1.224 135 T HN 0.418 nan 8.240 nan 0.000 0.612 136 D N 1.133 121.520 120.400 -0.023 0.000 2.763 136 D HA 0.335 4.975 4.640 -0.000 0.000 0.235 136 D C 1.039 177.337 176.300 -0.004 0.000 1.334 136 D CA -0.480 53.511 54.000 -0.013 0.000 0.950 136 D CB 0.951 41.745 40.800 -0.009 0.000 1.433 136 D HN -0.031 nan 8.370 nan 0.000 0.580 137 I N 2.635 123.204 120.570 -0.002 0.000 2.423 137 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 137 I C 1.712 177.831 176.117 0.004 0.000 1.151 137 I CA 0.734 62.036 61.300 0.003 0.000 1.421 137 I CB -0.880 37.122 38.000 0.003 0.000 1.079 137 I HN 0.413 nan 8.210 nan 0.000 0.431 138 N N 1.095 119.798 118.700 0.004 0.000 2.188 138 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 138 N C 1.989 177.503 175.510 0.008 0.000 1.018 138 N CA 1.097 54.151 53.050 0.007 0.000 0.858 138 N CB -0.115 38.376 38.487 0.007 0.000 0.989 138 N HN 0.388 nan 8.380 nan 0.000 0.426 139 I N 0.907 121.479 120.570 0.004 0.000 2.286 139 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 139 I C 2.334 178.449 176.117 -0.003 0.000 1.104 139 I CA 0.708 62.008 61.300 -0.001 0.000 1.397 139 I CB -0.303 37.693 38.000 -0.007 0.000 1.072 139 I HN 0.019 nan 8.210 nan 0.000 0.417 140 A N 0.878 123.699 122.820 0.001 0.000 1.883 140 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 140 A C 2.371 179.959 177.584 0.007 0.000 1.186 140 A CA 2.047 54.085 52.037 0.002 0.000 0.624 140 A CB -0.584 18.421 19.000 0.009 0.000 0.822 140 A HN 0.309 nan 8.150 nan 0.000 0.444 141 K N -0.644 119.762 120.400 0.009 0.000 2.057 141 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 141 K C 2.211 178.824 176.600 0.022 0.000 1.049 141 K CA 1.189 57.484 56.287 0.013 0.000 0.931 141 K CB -0.301 32.206 32.500 0.011 0.000 0.714 141 K HN 0.427 nan 8.250 nan 0.000 0.440 142 A N 0.901 123.735 122.820 0.024 0.000 1.898 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 142 A C 2.006 179.627 177.584 0.063 0.000 1.181 142 A CA 1.243 53.304 52.037 0.040 0.000 0.620 142 A CB -0.567 18.451 19.000 0.030 0.000 0.819 142 A HN 0.340 nan 8.150 nan 0.000 0.442 143 L N -0.176 121.065 121.223 0.031 0.000 2.017 143 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 143 L C 2.665 179.586 176.870 0.084 0.000 1.073 143 L CA 2.209 57.068 54.840 0.032 0.000 0.745 143 L CB -0.862 41.182 42.059 -0.024 0.000 0.894 143 L HN 0.336 nan 8.230 nan 0.000 0.432 144 A N -0.781 122.068 122.820 0.048 0.000 1.908 144 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 144 A C 2.257 179.866 177.584 0.042 0.000 1.181 144 A CA 1.816 53.877 52.037 0.039 0.000 0.627 144 A CB -0.730 18.280 19.000 0.017 0.000 0.818 144 A HN 0.549 nan 8.150 nan 0.000 0.445 145 E N -0.761 119.466 120.200 0.045 0.000 2.106 145 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 145 E C 1.610 178.223 176.600 0.021 0.000 0.984 145 E CA 1.305 57.717 56.400 0.020 0.000 0.806 145 E CB -0.516 29.197 29.700 0.021 0.000 0.750 145 E HN 0.556 nan 8.360 nan 0.000 0.458 146 F N 1.194 121.111 119.950 -0.055 0.000 2.095 146 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 146 F C 2.139 177.893 175.800 -0.077 0.000 1.104 146 F CA 1.823 59.787 58.000 -0.061 0.000 1.232 146 F CB -0.100 38.879 39.000 -0.036 0.000 0.987 146 F HN -0.054 nan 8.300 nan 0.000 0.475 147 R N 0.150 120.763 120.500 0.188 0.000 2.081 147 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 147 R C 2.454 178.708 176.300 -0.077 0.000 1.131 147 R CA 1.168 57.309 56.100 0.069 0.000 0.960 147 R CB -0.972 29.388 30.300 0.101 0.000 0.856 147 R HN 0.408 nan 8.270 nan 0.000 0.436 148 A N 1.269 124.041 122.820 -0.079 0.000 1.902 148 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 148 A C 2.053 179.500 177.584 -0.228 0.000 1.181 148 A CA 1.664 53.631 52.037 -0.117 0.000 0.623 148 A CB -0.415 18.535 19.000 -0.084 0.000 0.818 148 A HN 0.416 nan 8.150 nan 0.000 0.443 149 E N 0.034 120.032 120.200 -0.336 0.000 2.072 149 E HA -0.281 4.069 4.350 -0.000 0.000 0.191 149 E C 2.277 178.359 176.600 -0.862 0.000 0.985 149 E CA 1.463 57.510 56.400 -0.588 0.000 0.801 149 E CB -0.237 29.089 29.700 -0.624 0.000 0.750 149 E HN 0.868 nan 8.360 nan 0.000 0.452 150 Q N -0.473 118.936 119.800 -0.652 0.000 2.167 150 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 150 Q C 1.915 177.799 176.000 -0.193 0.000 0.970 150 Q CA 1.753 57.299 55.803 -0.429 0.000 0.855 150 Q CB -0.268 28.302 28.738 -0.280 0.000 0.911 150 Q HN 0.090 nan 8.270 nan 0.000 0.438 151 T N 1.041 115.493 114.554 -0.170 0.000 2.708 151 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 151 T C 1.755 176.407 174.700 -0.079 0.000 1.037 151 T CA 1.523 63.573 62.100 -0.083 0.000 1.146 151 T CB -0.218 68.611 68.868 -0.066 0.000 0.865 151 T HN 0.356 nan 8.240 nan 0.000 0.435 152 R N -0.126 120.282 120.500 -0.153 0.000 2.105 152 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 152 R C 2.052 178.342 176.300 -0.018 0.000 1.135 152 R CA 1.395 57.427 56.100 -0.114 0.000 0.967 152 R CB -0.400 29.794 30.300 -0.176 0.000 0.861 152 R HN 0.287 nan 8.270 nan 0.000 0.442 153 F N -0.325 119.591 119.950 -0.057 0.000 2.161 153 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 153 F C 2.233 178.011 175.800 -0.037 0.000 1.089 153 F CA 0.954 58.924 58.000 -0.051 0.000 1.282 153 F CB -0.771 38.190 39.000 -0.064 0.000 1.010 153 F HN -0.118 nan 8.300 nan 0.000 0.485 154 V N -0.368 119.641 119.914 0.158 0.000 2.379 154 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 154 V C 2.431 178.556 176.094 0.051 0.000 1.035 154 V CA 1.039 63.390 62.300 0.086 0.000 1.035 154 V CB -0.669 31.190 31.823 0.059 0.000 0.673 154 V HN 0.228 nan 8.190 nan 0.000 0.457 155 L N -0.029 121.215 121.223 0.034 0.000 2.079 155 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 155 L C 2.445 179.328 176.870 0.022 0.000 1.081 155 L CA 1.761 56.612 54.840 0.019 0.000 0.752 155 L CB -0.560 41.501 42.059 0.003 0.000 0.896 155 L HN 0.424 nan 8.230 nan 0.000 0.433 156 E N -0.381 119.839 120.200 0.033 0.000 2.371 156 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 156 E C 0.204 176.824 176.600 0.034 0.000 1.012 156 E CA 0.213 56.633 56.400 0.033 0.000 0.860 156 E CB 0.190 29.914 29.700 0.041 0.000 0.811 156 E HN 0.460 nan 8.360 nan 0.000 0.502 157 N N 1.305 120.029 118.700 0.040 0.000 2.735 157 N HA 0.096 4.836 4.740 -0.000 0.000 0.312 157 N C -2.015 173.506 175.510 0.019 0.000 1.843 157 N CA -0.641 52.425 53.050 0.027 0.000 0.945 157 N CB 1.127 39.630 38.487 0.027 0.000 1.299 157 N HN 0.136 nan 8.380 nan 0.000 0.489 158 P HA -0.029 nan 4.420 nan 0.000 0.222 158 P C 0.124 177.428 177.300 0.007 0.000 1.153 158 P CA 0.856 63.963 63.100 0.012 0.000 0.798 158 P CB 0.470 32.176 31.700 0.010 0.000 0.796 159 D N 1.232 121.635 120.400 0.004 0.000 2.313 159 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 159 D C -1.080 175.218 176.300 -0.002 0.000 1.142 159 D CA -2.110 51.891 54.000 0.001 0.000 0.847 159 D CB 1.147 41.947 40.800 0.000 0.000 1.082 159 D HN 0.049 nan 8.370 nan 0.000 0.480 160 P HA -0.000 nan 4.420 nan 0.000 0.225 160 P C 0.092 177.388 177.300 -0.008 0.000 1.156 160 P CA 0.185 63.281 63.100 -0.007 0.000 0.787 160 P CB 0.551 32.247 31.700 -0.005 0.000 0.802 161 R N 0.864 121.361 120.500 -0.006 0.000 2.594 161 R HA 0.253 4.593 4.340 -0.000 0.000 0.272 161 R C 0.843 177.139 176.300 -0.007 0.000 1.074 161 R CA -0.077 56.019 56.100 -0.006 0.000 1.105 161 R CB 0.694 30.991 30.300 -0.004 0.000 1.008 161 R HN 0.242 nan 8.270 nan 0.000 0.472 162 E N 0.000 120.195 120.200 -0.008 0.000 2.725 162 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 162 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 162 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440