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 1yzt_1_B DATA FIRST_RESID 17 DATA SEQUENCE AYSFKVVLLG EGCVGKTSLV LRYCENKFND KHITTLQASF LTKKLNIGGK DATA SEQUENCE RVNLAIWDTA XXXXXXXXXX XXXRDSNGAI LVYDITDEDS FQKVKNWVKE DATA SEQUENCE LRKMLGNEIC LCIVGNKIDL EKERHVSIQE AESYAESVGA KHYHTSAKQN DATA SEQUENCE KGIEELFLDL CKRMIET 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.436 177.584 -0.247 0.000 1.274 17 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 17 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 18 Y N 0.871 121.035 120.300 -0.228 0.000 2.497 18 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 18 Y C 1.311 176.844 175.900 -0.612 0.000 1.199 18 Y CA 1.510 59.309 58.100 -0.502 0.000 1.425 18 Y CB 1.144 39.199 38.460 -0.674 0.000 1.291 18 Y HN 0.633 nan 8.280 nan 0.000 0.562 19 S N 4.947 120.331 115.700 -0.527 0.000 2.733 19 S HA 0.589 5.060 4.470 0.001 0.000 0.307 19 S C -1.229 173.212 174.600 -0.265 0.000 1.127 19 S CA -0.601 57.406 58.200 -0.322 0.000 1.097 19 S CB -0.285 62.836 63.200 -0.131 0.000 1.003 19 S HN 0.506 nan 8.310 nan 0.000 0.477 20 F N 2.962 122.981 119.950 0.116 0.000 2.508 20 F HA 0.552 5.080 4.527 0.000 0.000 0.325 20 F C 0.302 176.171 175.800 0.115 0.000 1.090 20 F CA -1.129 56.933 58.000 0.103 0.000 0.945 20 F CB 1.788 40.842 39.000 0.091 0.000 1.156 20 F HN 0.281 nan 8.300 nan 0.000 0.463 21 K N 2.625 123.217 120.400 0.319 0.000 2.323 21 K HA 0.718 5.039 4.320 0.001 0.000 0.259 21 K C -1.850 174.875 176.600 0.208 0.000 0.947 21 K CA -0.490 55.954 56.287 0.262 0.000 0.819 21 K CB 1.835 34.438 32.500 0.171 0.000 1.109 21 K HN 0.535 nan 8.250 nan 0.000 0.429 22 V N 4.475 124.541 119.914 0.254 0.000 2.735 22 V HA 0.443 4.563 4.120 0.001 0.000 0.310 22 V C -0.704 175.517 176.094 0.211 0.000 1.061 22 V CA -0.878 61.525 62.300 0.171 0.000 0.913 22 V CB 1.963 33.886 31.823 0.167 0.000 1.005 22 V HN 0.635 nan 8.190 nan 0.000 0.428 23 V N 2.788 122.754 119.914 0.086 0.000 2.628 23 V HA 0.743 4.864 4.120 0.001 0.000 0.306 23 V C -0.897 175.186 176.094 -0.018 0.000 1.045 23 V CA -0.922 61.419 62.300 0.068 0.000 0.905 23 V CB 1.706 33.498 31.823 -0.052 0.000 0.997 23 V HN 0.566 nan 8.190 nan 0.000 0.436 24 L N 5.245 126.475 121.223 0.012 0.000 2.276 24 L HA 0.653 4.993 4.340 0.001 0.000 0.286 24 L C -0.180 176.608 176.870 -0.138 0.000 1.061 24 L CA 0.275 55.086 54.840 -0.049 0.000 0.807 24 L CB 1.053 43.128 42.059 0.026 0.000 1.177 24 L HN 0.639 nan 8.230 nan 0.000 0.429 25 L N 2.753 123.837 121.223 -0.232 0.000 2.354 25 L HA 1.012 5.352 4.340 0.001 0.000 0.264 25 L C 0.131 176.911 176.870 -0.148 0.000 1.008 25 L CA -0.623 53.985 54.840 -0.386 0.000 0.819 25 L CB 2.245 43.711 42.059 -0.988 0.000 1.339 25 L HN 0.688 nan 8.230 nan 0.000 0.420 26 G N 0.436 109.241 108.800 0.008 0.000 2.339 26 G HA2 0.131 4.091 3.960 0.001 0.000 0.302 26 G HA3 0.131 4.091 3.960 0.001 0.000 0.302 26 G C -1.577 173.430 174.900 0.179 0.000 1.425 26 G CA -0.836 44.352 45.100 0.146 0.000 0.899 26 G HN 0.336 nan 8.290 nan 0.000 0.619 27 E N -0.454 119.847 120.200 0.169 0.000 2.428 27 E HA 0.276 4.627 4.350 0.001 0.000 0.257 27 E C 1.740 178.390 176.600 0.083 0.000 1.197 27 E CA 0.487 56.964 56.400 0.127 0.000 0.974 27 E CB 0.626 30.390 29.700 0.107 0.000 0.976 27 E HN 0.802 nan 8.360 nan 0.000 0.463 28 G N 0.060 108.893 108.800 0.056 0.000 2.559 28 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 28 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 28 G C 1.063 175.881 174.900 -0.137 0.000 1.126 28 G CA 0.392 45.499 45.100 0.012 0.000 0.778 28 G HN 0.475 nan 8.290 nan 0.000 0.543 29 C N 0.780 120.020 119.300 -0.101 0.000 3.115 29 C HA 0.363 4.823 4.460 0.001 0.000 0.277 29 C C 2.453 177.418 174.990 -0.042 0.000 1.460 29 C CA 0.018 58.941 59.018 -0.157 0.000 1.789 29 C CB -0.834 26.831 27.740 -0.124 0.000 2.674 29 C HN 0.296 nan 8.230 nan 0.000 0.582 30 V N -0.615 119.304 119.914 0.009 0.000 2.788 30 V HA 0.376 4.497 4.120 0.001 0.000 0.251 30 V C 1.400 177.518 176.094 0.040 0.000 1.068 30 V CA 1.809 64.137 62.300 0.047 0.000 1.090 30 V CB -0.691 31.182 31.823 0.083 0.000 0.710 30 V HN 0.783 nan 8.190 nan 0.000 0.467 31 G N 0.259 109.085 108.800 0.043 0.000 2.186 31 G HA2 -0.172 3.788 3.960 0.001 0.000 0.130 31 G HA3 -0.172 3.788 3.960 0.001 0.000 0.130 31 G C 0.380 175.324 174.900 0.073 0.000 1.031 31 G CA 0.253 45.398 45.100 0.073 0.000 0.697 31 G HN 0.484 nan 8.290 nan 0.000 0.494 32 K N -0.393 120.045 120.400 0.063 0.000 1.985 32 K HA -0.075 4.246 4.320 0.001 0.000 0.210 32 K C 2.577 179.229 176.600 0.087 0.000 1.047 32 K CA 1.997 58.321 56.287 0.062 0.000 0.932 32 K CB -0.316 32.218 32.500 0.056 0.000 0.716 32 K HN 0.289 nan 8.250 nan 0.000 0.439 33 T N 0.983 115.589 114.554 0.088 0.000 2.746 33 T HA -0.111 4.239 4.350 0.001 0.000 0.267 33 T C 2.123 176.880 174.700 0.095 0.000 1.039 33 T CA 1.540 63.690 62.100 0.082 0.000 1.142 33 T CB -0.199 68.711 68.868 0.071 0.000 0.866 33 T HN 0.145 nan 8.240 nan 0.000 0.444 34 S N 1.250 117.018 115.700 0.113 0.000 2.382 34 S HA 0.037 4.507 4.470 0.001 0.000 0.228 34 S C 2.019 176.735 174.600 0.193 0.000 1.027 34 S CA 0.772 59.073 58.200 0.169 0.000 0.991 34 S CB -0.458 62.894 63.200 0.254 0.000 0.823 34 S HN 0.355 nan 8.310 nan 0.000 0.469 35 L N 0.938 122.257 121.223 0.160 0.000 2.012 35 L HA -0.113 4.227 4.340 0.001 0.000 0.210 35 L C 2.318 179.325 176.870 0.229 0.000 1.073 35 L CA 1.053 55.995 54.840 0.170 0.000 0.748 35 L CB -0.616 41.511 42.059 0.115 0.000 0.891 35 L HN 0.222 nan 8.230 nan 0.000 0.431 36 V N -0.441 119.589 119.914 0.195 0.000 2.379 36 V HA -0.257 3.863 4.120 0.001 0.000 0.245 36 V C 2.294 178.459 176.094 0.119 0.000 1.044 36 V CA 1.362 63.761 62.300 0.164 0.000 1.036 36 V CB -0.347 31.541 31.823 0.107 0.000 0.664 36 V HN 0.312 nan 8.190 nan 0.000 0.453 37 L N 0.544 121.827 121.223 0.099 0.000 2.046 37 L HA -0.136 4.205 4.340 0.001 0.000 0.208 37 L C 2.550 179.473 176.870 0.089 0.000 1.077 37 L CA 2.091 56.971 54.840 0.066 0.000 0.747 37 L CB -0.676 41.416 42.059 0.055 0.000 0.896 37 L HN 0.236 nan 8.230 nan 0.000 0.432 38 R N -1.299 119.290 120.500 0.149 0.000 2.070 38 R HA -0.268 4.072 4.340 0.001 0.000 0.233 38 R C 2.294 178.678 176.300 0.141 0.000 1.137 38 R CA 2.136 58.328 56.100 0.153 0.000 0.945 38 R CB -1.359 29.048 30.300 0.179 0.000 0.845 38 R HN 0.515 nan 8.270 nan 0.000 0.430 39 Y N -0.448 119.866 120.300 0.023 0.000 2.224 39 Y HA -0.205 4.346 4.550 0.001 0.000 0.289 39 Y C 1.925 177.772 175.900 -0.089 0.000 1.146 39 Y CA 1.600 59.678 58.100 -0.037 0.000 1.182 39 Y CB -0.305 38.083 38.460 -0.120 0.000 0.983 39 Y HN 0.203 nan 8.280 nan 0.000 0.524 40 C N -0.916 118.320 119.300 -0.107 0.000 2.525 40 C HA 0.118 4.578 4.460 0.001 0.000 0.291 40 C C 1.956 176.864 174.990 -0.136 0.000 1.351 40 C CA 0.498 59.397 59.018 -0.199 0.000 1.771 40 C CB -0.230 27.431 27.740 -0.130 0.000 2.177 40 C HN 0.506 nan 8.230 nan 0.000 0.510 41 E N 0.210 120.370 120.200 -0.068 0.000 2.562 41 E HA 0.068 4.418 4.350 0.001 0.000 0.214 41 E C -0.065 176.521 176.600 -0.023 0.000 0.979 41 E CA -0.098 56.273 56.400 -0.049 0.000 1.002 41 E CB 0.041 29.720 29.700 -0.035 0.000 1.048 41 E HN 0.375 nan 8.360 nan 0.000 0.488 42 N N 2.139 120.834 118.700 -0.007 0.000 2.727 42 N HA -0.194 4.546 4.740 0.001 0.000 0.249 42 N C -1.327 174.213 175.510 0.049 0.000 1.048 42 N CA 0.938 54.001 53.050 0.021 0.000 0.714 42 N CB -0.836 37.652 38.487 0.002 0.000 0.959 42 N HN 0.117 nan 8.380 nan 0.000 0.544 43 K N -0.097 120.346 120.400 0.072 0.000 2.328 43 K HA 0.656 4.977 4.320 0.001 0.000 0.246 43 K C -1.063 175.651 176.600 0.190 0.000 0.955 43 K CA -0.781 55.563 56.287 0.095 0.000 0.817 43 K CB 1.543 34.068 32.500 0.041 0.000 1.208 43 K HN 0.103 nan 8.250 nan 0.000 0.432 44 F N 1.323 121.282 119.950 0.015 0.000 2.596 44 F HA 0.434 4.961 4.527 0.001 0.000 0.311 44 F C -1.633 174.179 175.800 0.020 0.000 1.116 44 F CA -0.681 57.332 58.000 0.022 0.000 0.957 44 F CB 1.687 40.702 39.000 0.024 0.000 1.250 44 F HN 0.392 nan 8.300 nan 0.000 0.444 45 N N 5.054 123.200 118.700 -0.923 0.000 2.354 45 N HA 0.200 4.940 4.740 0.001 0.000 0.287 45 N C -0.202 174.762 175.510 -0.910 0.000 1.016 45 N CA -0.494 52.159 53.050 -0.662 0.000 0.871 45 N CB 2.005 40.295 38.487 -0.328 0.000 1.299 45 N HN 0.647 nan 8.380 nan 0.000 0.482 46 D N 0.521 120.637 120.400 -0.474 0.000 2.224 46 D HA -0.088 4.552 4.640 0.001 0.000 0.205 46 D C 0.534 176.763 176.300 -0.117 0.000 0.965 46 D CA 1.152 55.025 54.000 -0.212 0.000 0.852 46 D CB 0.540 41.332 40.800 -0.013 0.000 0.947 46 D HN 0.575 nan 8.370 nan 0.000 0.494 47 K N 1.063 121.394 120.400 -0.114 0.000 2.298 47 K HA 0.077 4.397 4.320 0.001 0.000 0.280 47 K C -0.142 176.457 176.600 -0.001 0.000 1.032 47 K CA -0.546 55.717 56.287 -0.040 0.000 0.958 47 K CB 0.838 33.310 32.500 -0.047 0.000 0.978 47 K HN -0.184 nan 8.250 nan 0.000 0.472 48 H N 4.213 123.253 119.070 -0.050 0.000 2.864 48 H HA 0.236 4.792 4.556 0.001 0.000 0.281 48 H C -0.950 174.361 175.328 -0.027 0.000 1.093 48 H CA -0.806 55.222 56.048 -0.033 0.000 1.453 48 H CB 0.011 29.770 29.762 -0.005 0.000 1.462 48 H HN 0.584 nan 8.280 nan 0.000 0.480 49 I N 5.209 125.661 120.570 -0.197 0.000 2.371 49 I HA 0.102 4.273 4.170 0.001 0.000 0.282 49 I C 0.597 176.537 176.117 -0.295 0.000 1.031 49 I CA -0.652 60.485 61.300 -0.272 0.000 1.180 49 I CB 1.084 39.011 38.000 -0.121 0.000 1.336 49 I HN 0.520 nan 8.210 nan 0.000 0.467 50 T N 4.575 118.833 114.554 -0.493 0.000 2.902 50 T HA 0.060 4.411 4.350 0.001 0.000 0.301 50 T C 0.461 175.141 174.700 -0.033 0.000 1.012 50 T CA 0.198 62.177 62.100 -0.202 0.000 1.151 50 T CB 0.134 68.914 68.868 -0.147 0.000 0.946 50 T HN 0.566 nan 8.240 nan 0.000 0.542 51 T N 7.329 121.916 114.554 0.056 0.000 2.779 51 T HA 0.206 4.557 4.350 0.001 0.000 0.296 51 T C 1.411 176.145 174.700 0.057 0.000 0.938 51 T CA -0.268 61.864 62.100 0.053 0.000 1.119 51 T CB 0.349 69.263 68.868 0.077 0.000 0.891 51 T HN 0.526 nan 8.240 nan 0.000 0.526 52 L N 2.264 123.511 121.223 0.040 0.000 2.585 52 L HA 0.309 4.649 4.340 0.001 0.000 0.226 52 L C 1.007 177.913 176.870 0.060 0.000 1.113 52 L CA 0.365 55.231 54.840 0.044 0.000 0.876 52 L CB 0.218 42.292 42.059 0.026 0.000 1.072 52 L HN 0.602 nan 8.230 nan 0.000 0.468 53 Q N -0.134 119.708 119.800 0.071 0.000 2.386 53 Q HA 0.510 4.850 4.340 0.001 0.000 0.274 53 Q C -1.300 174.775 176.000 0.125 0.000 1.011 53 Q CA -0.521 55.339 55.803 0.094 0.000 0.867 53 Q CB 2.457 31.244 28.738 0.081 0.000 1.409 53 Q HN 0.107 nan 8.270 nan 0.000 0.395 54 A N 1.854 124.782 122.820 0.180 0.000 2.511 54 A HA 0.521 4.841 4.320 0.001 0.000 0.242 54 A C -0.273 177.491 177.584 0.299 0.000 1.069 54 A CA 0.621 52.824 52.037 0.277 0.000 0.763 54 A CB 0.192 19.412 19.000 0.367 0.000 1.001 54 A HN 0.684 nan 8.150 nan 0.000 0.498 55 S N 1.255 117.075 115.700 0.200 0.000 2.564 55 S HA 0.821 5.292 4.470 0.001 0.000 0.274 55 S C -0.573 173.850 174.600 -0.296 0.000 1.124 55 S CA -0.673 57.502 58.200 -0.042 0.000 0.869 55 S CB 1.267 64.407 63.200 -0.100 0.000 1.105 55 S HN 1.494 nan 8.310 nan 0.000 0.472 56 F N 0.611 120.085 119.950 -0.793 0.000 2.575 56 F HA 0.934 5.462 4.527 0.000 0.000 0.330 56 F C -1.507 173.996 175.800 -0.494 0.000 1.056 56 F CA -1.345 56.060 58.000 -0.991 0.000 0.964 56 F CB 0.993 38.861 39.000 -1.886 0.000 1.258 56 F HN 0.587 nan 8.300 nan 0.000 0.484 57 L N 1.322 122.349 121.223 -0.327 0.000 2.445 57 L HA 0.467 4.807 4.340 0.001 0.000 0.262 57 L C -0.861 176.013 176.870 0.008 0.000 0.974 57 L CA -0.854 53.836 54.840 -0.251 0.000 0.822 57 L CB 2.748 44.675 42.059 -0.220 0.000 1.339 57 L HN 0.729 nan 8.230 nan 0.000 0.409 58 T N 1.568 116.152 114.554 0.049 0.000 2.743 58 T HA 0.290 4.640 4.350 0.001 0.000 0.292 58 T C -0.262 174.442 174.700 0.006 0.000 0.972 58 T CA -0.374 61.770 62.100 0.075 0.000 0.967 58 T CB 1.089 70.024 68.868 0.111 0.000 0.926 58 T HN 0.286 nan 8.240 nan 0.000 0.459 59 K N 3.385 123.792 120.400 0.012 0.000 2.172 59 K HA 0.346 4.667 4.320 0.001 0.000 0.276 59 K C -0.478 176.133 176.600 0.018 0.000 1.013 59 K CA -0.334 55.943 56.287 -0.017 0.000 0.913 59 K CB 0.567 33.075 32.500 0.012 0.000 1.055 59 K HN 0.350 nan 8.250 nan 0.000 0.461 60 K N 4.430 124.826 120.400 -0.007 0.000 2.206 60 K HA 0.466 4.786 4.320 0.001 0.000 0.264 60 K C -0.790 175.823 176.600 0.021 0.000 0.967 60 K CA -0.637 55.658 56.287 0.014 0.000 0.844 60 K CB 1.187 33.687 32.500 0.000 0.000 1.099 60 K HN 0.437 nan 8.250 nan 0.000 0.441 61 L N 1.831 123.087 121.223 0.054 0.000 2.350 61 L HA 0.433 4.774 4.340 0.001 0.000 0.260 61 L C -0.884 176.028 176.870 0.070 0.000 1.015 61 L CA -1.052 53.828 54.840 0.066 0.000 0.821 61 L CB 2.407 44.529 42.059 0.105 0.000 1.370 61 L HN 0.596 nan 8.230 nan 0.000 0.416 62 N N 1.148 119.886 118.700 0.064 0.000 2.314 62 N HA 0.700 5.441 4.740 0.001 0.000 0.294 62 N C -1.538 174.017 175.510 0.075 0.000 1.029 62 N CA -0.359 52.733 53.050 0.070 0.000 0.845 62 N CB 1.423 39.941 38.487 0.051 0.000 1.321 62 N HN 0.459 nan 8.380 nan 0.000 0.481 63 I N 2.889 123.512 120.570 0.089 0.000 2.531 63 I HA 0.333 4.503 4.170 0.001 0.000 0.283 63 I C 0.456 176.622 176.117 0.081 0.000 1.083 63 I CA -0.694 60.652 61.300 0.078 0.000 1.071 63 I CB 1.826 39.869 38.000 0.072 0.000 1.210 63 I HN 0.843 nan 8.210 nan 0.000 0.450 64 G N 4.092 112.931 108.800 0.066 0.000 2.295 64 G HA2 -0.091 3.869 3.960 0.001 0.000 0.287 64 G HA3 -0.091 3.869 3.960 0.001 0.000 0.287 64 G C 0.988 175.935 174.900 0.079 0.000 1.055 64 G CA 0.565 45.704 45.100 0.065 0.000 0.922 64 G HN 1.529 nan 8.290 nan 0.000 0.503 65 G N -2.652 106.191 108.800 0.071 0.000 2.179 65 G HA2 0.309 4.269 3.960 0.001 0.000 0.260 65 G HA3 0.309 4.269 3.960 0.001 0.000 0.260 65 G C 0.546 175.494 174.900 0.080 0.000 0.977 65 G CA 1.779 46.918 45.100 0.065 0.000 0.641 65 G HN 2.222 nan 8.290 nan 0.000 0.533 66 K N 0.070 120.545 120.400 0.125 0.000 2.207 66 K HA 0.880 5.201 4.320 0.001 0.000 0.255 66 K C 0.200 176.896 176.600 0.161 0.000 0.941 66 K CA -0.592 55.792 56.287 0.162 0.000 0.825 66 K CB 0.748 33.445 32.500 0.328 0.000 1.119 66 K HN 0.492 nan 8.250 nan 0.000 0.430 67 R N 0.060 120.624 120.500 0.107 0.000 2.441 67 R HA 0.557 4.898 4.340 0.001 0.000 0.284 67 R C -0.528 175.842 176.300 0.117 0.000 1.070 67 R CA -0.444 55.705 56.100 0.082 0.000 1.047 67 R CB 1.355 31.672 30.300 0.028 0.000 1.016 67 R HN 0.375 nan 8.270 nan 0.000 0.477 68 V N 3.434 123.408 119.914 0.100 0.000 2.483 68 V HA 0.308 4.429 4.120 0.001 0.000 0.297 68 V C -0.793 175.331 176.094 0.051 0.000 1.027 68 V CA -1.047 61.307 62.300 0.090 0.000 0.855 68 V CB 1.828 33.751 31.823 0.165 0.000 0.995 68 V HN 0.699 nan 8.190 nan 0.000 0.424 69 N N 4.199 122.898 118.700 -0.003 0.000 2.426 69 N HA 0.459 5.199 4.740 0.001 0.000 0.257 69 N C -0.888 174.663 175.510 0.068 0.000 1.002 69 N CA -0.353 52.709 53.050 0.021 0.000 0.942 69 N CB 2.053 40.536 38.487 -0.006 0.000 1.112 69 N HN 0.571 nan 8.380 nan 0.000 0.499 70 L N 2.316 123.612 121.223 0.121 0.000 2.301 70 L HA 0.567 4.908 4.340 0.001 0.000 0.278 70 L C -0.320 176.647 176.870 0.162 0.000 1.022 70 L CA -0.876 54.079 54.840 0.191 0.000 0.854 70 L CB 0.705 42.893 42.059 0.215 0.000 1.226 70 L HN 0.515 nan 8.230 nan 0.000 0.429 71 A N 6.702 129.638 122.820 0.192 0.000 2.347 71 A HA 0.575 4.896 4.320 0.001 0.000 0.287 71 A C -0.215 177.513 177.584 0.239 0.000 1.199 71 A CA -0.193 51.957 52.037 0.188 0.000 0.851 71 A CB -0.419 18.707 19.000 0.211 0.000 1.118 71 A HN 0.712 nan 8.150 nan 0.000 0.525 72 I N 2.599 123.248 120.570 0.132 0.000 2.328 72 I HA 0.220 4.390 4.170 0.001 0.000 0.287 72 I C -0.957 175.216 176.117 0.094 0.000 1.012 72 I CA -0.209 61.191 61.300 0.166 0.000 1.195 72 I CB 0.933 38.984 38.000 0.086 0.000 1.350 72 I HN 0.688 nan 8.210 nan 0.000 0.464 73 W N 5.342 126.723 121.300 0.134 0.000 2.335 73 W HA 0.316 4.976 4.660 0.001 0.000 0.307 73 W C 0.169 176.732 176.519 0.072 0.000 1.117 73 W CA -0.187 57.230 57.345 0.120 0.000 1.228 73 W CB 0.824 30.337 29.460 0.089 0.000 1.240 73 W HN 0.339 nan 8.180 nan 0.000 0.468 74 D N 1.896 122.438 120.400 0.237 0.000 2.193 74 D HA 0.454 5.095 4.640 0.001 0.000 0.249 74 D C -0.134 176.279 176.300 0.189 0.000 1.034 74 D CA -0.080 54.016 54.000 0.161 0.000 0.902 74 D CB 1.306 42.160 40.800 0.091 0.000 1.182 74 D HN 0.300 nan 8.370 nan 0.000 0.436 75 T N -0.491 114.141 114.554 0.130 0.000 2.930 75 T HA 0.832 5.183 4.350 0.001 0.000 0.290 75 T C -0.026 174.740 174.700 0.110 0.000 1.052 75 T CA -0.874 61.298 62.100 0.120 0.000 1.017 75 T CB 1.464 70.365 68.868 0.056 0.000 1.137 75 T HN 0.390 nan 8.240 nan 0.000 0.511 91 D N 0.649 121.014 120.400 -0.059 0.000 2.327 91 D HA 0.166 4.807 4.640 0.001 0.000 0.205 91 D C 0.124 176.406 176.300 -0.031 0.000 0.989 91 D CA 1.101 55.066 54.000 -0.058 0.000 0.873 91 D CB 0.427 41.153 40.800 -0.123 0.000 0.955 91 D HN 0.493 nan 8.370 nan 0.000 0.515 92 S N 0.717 116.392 115.700 -0.041 0.000 2.548 92 S HA 0.177 4.647 4.470 0.001 0.000 0.277 92 S C 0.998 175.606 174.600 0.013 0.000 1.315 92 S CA -0.534 57.657 58.200 -0.014 0.000 1.050 92 S CB 1.080 64.255 63.200 -0.042 0.000 0.918 92 S HN 0.201 nan 8.310 nan 0.000 0.497 93 N N 1.291 120.015 118.700 0.040 0.000 2.373 93 N HA 0.141 4.881 4.740 0.001 0.000 0.181 93 N C 0.641 176.119 175.510 -0.053 0.000 1.082 93 N CA 0.175 53.230 53.050 0.009 0.000 0.885 93 N CB 0.540 39.056 38.487 0.048 0.000 0.977 93 N HN 0.720 nan 8.380 nan 0.000 0.462 94 G N -0.529 108.251 108.800 -0.034 0.000 2.698 94 G HA2 0.675 4.636 3.960 0.001 0.000 0.293 94 G HA3 0.675 4.636 3.960 0.001 0.000 0.293 94 G C -1.926 172.948 174.900 -0.044 0.000 1.437 94 G CA -0.360 44.706 45.100 -0.056 0.000 0.852 94 G HN 0.152 nan 8.290 nan 0.000 0.499 95 A N 0.313 123.095 122.820 -0.064 0.000 2.455 95 A HA 0.782 5.102 4.320 0.001 0.000 0.300 95 A C -1.048 176.473 177.584 -0.106 0.000 1.040 95 A CA -0.543 51.443 52.037 -0.085 0.000 0.697 95 A CB 1.232 20.175 19.000 -0.096 0.000 1.265 95 A HN 0.707 nan 8.150 nan 0.000 0.407 96 I N 2.941 123.430 120.570 -0.134 0.000 2.330 96 I HA 0.268 4.438 4.170 0.001 0.000 0.286 96 I C -0.782 175.259 176.117 -0.126 0.000 1.025 96 I CA -0.123 61.077 61.300 -0.167 0.000 1.197 96 I CB 1.156 39.003 38.000 -0.255 0.000 1.358 96 I HN 0.473 nan 8.210 nan 0.000 0.467 97 L N 7.405 128.594 121.223 -0.058 0.000 2.270 97 L HA 0.469 4.809 4.340 0.001 0.000 0.286 97 L C -0.405 176.516 176.870 0.085 0.000 1.059 97 L CA -0.742 54.102 54.840 0.007 0.000 0.839 97 L CB 0.700 42.813 42.059 0.091 0.000 1.221 97 L HN 0.263 nan 8.230 nan 0.000 0.431 98 V N 3.691 123.637 119.914 0.055 0.000 2.439 98 V HA 0.393 4.514 4.120 0.001 0.000 0.282 98 V C -0.282 175.915 176.094 0.171 0.000 1.039 98 V CA -0.554 61.772 62.300 0.042 0.000 0.913 98 V CB 0.988 32.801 31.823 -0.015 0.000 0.983 98 V HN 0.595 nan 8.190 nan 0.000 0.460 99 Y N 1.186 121.555 120.300 0.115 0.000 2.633 99 Y HA 0.804 5.355 4.550 0.001 0.000 0.339 99 Y C -0.692 175.289 175.900 0.134 0.000 1.045 99 Y CA -1.684 56.508 58.100 0.152 0.000 1.098 99 Y CB 1.458 40.072 38.460 0.257 0.000 1.296 99 Y HN 0.497 nan 8.280 nan 0.000 0.494 100 D N 1.794 122.365 120.400 0.285 0.000 2.329 100 D HA 0.171 4.811 4.640 0.001 0.000 0.232 100 D C 0.842 177.317 176.300 0.291 0.000 1.088 100 D CA -0.607 53.494 54.000 0.168 0.000 0.835 100 D CB 1.117 42.005 40.800 0.148 0.000 1.078 100 D HN 0.765 nan 8.370 nan 0.000 0.495 101 I N 1.646 122.327 120.570 0.186 0.000 2.530 101 I HA -0.140 4.031 4.170 0.001 0.000 0.257 101 I C 1.584 177.836 176.117 0.225 0.000 1.179 101 I CA 1.543 63.003 61.300 0.266 0.000 1.440 101 I CB -0.644 37.453 38.000 0.161 0.000 1.087 101 I HN 0.355 nan 8.210 nan 0.000 0.440 102 T N -2.748 111.923 114.554 0.196 0.000 3.129 102 T HA 0.070 4.420 4.350 0.001 0.000 0.251 102 T C 0.450 175.292 174.700 0.237 0.000 1.117 102 T CA -0.003 62.240 62.100 0.239 0.000 1.034 102 T CB -0.443 68.540 68.868 0.192 0.000 0.968 102 T HN 0.454 nan 8.240 nan 0.000 0.526 103 D N 0.746 121.269 120.400 0.205 0.000 2.402 103 D HA 0.230 4.870 4.640 0.001 0.000 0.252 103 D C 0.701 177.101 176.300 0.166 0.000 1.294 103 D CA -0.367 53.715 54.000 0.138 0.000 0.948 103 D CB 2.000 42.874 40.800 0.124 0.000 1.202 103 D HN 0.117 nan 8.370 nan 0.000 0.561 104 E N 2.798 123.067 120.200 0.116 0.000 2.077 104 E HA -0.201 4.149 4.350 0.001 0.000 0.193 104 E C 1.142 177.814 176.600 0.120 0.000 0.989 104 E CA 1.636 58.109 56.400 0.121 0.000 0.800 104 E CB 0.077 29.823 29.700 0.077 0.000 0.746 104 E HN 0.487 nan 8.360 nan 0.000 0.452 105 D N -0.422 120.020 120.400 0.069 0.000 2.123 105 D HA -0.180 4.461 4.640 0.001 0.000 0.196 105 D C 1.969 178.302 176.300 0.056 0.000 0.992 105 D CA 2.010 56.034 54.000 0.041 0.000 0.833 105 D CB -0.471 40.341 40.800 0.019 0.000 0.954 105 D HN 0.255 nan 8.370 nan 0.000 0.455 106 S N -0.825 114.941 115.700 0.110 0.000 2.383 106 S HA -0.217 4.253 4.470 0.001 0.000 0.229 106 S C 2.119 176.820 174.600 0.169 0.000 1.030 106 S CA 1.025 59.317 58.200 0.154 0.000 1.002 106 S CB -1.078 62.249 63.200 0.211 0.000 0.829 106 S HN 0.402 nan 8.310 nan 0.000 0.467 107 F N 2.660 122.597 119.950 -0.023 0.000 2.113 107 F HA 0.016 4.543 4.527 0.001 0.000 0.297 107 F C 2.630 178.301 175.800 -0.215 0.000 1.103 107 F CA 1.664 59.491 58.000 -0.289 0.000 1.248 107 F CB -0.551 38.103 39.000 -0.576 0.000 0.999 107 F HN 0.130 nan 8.300 nan 0.000 0.475 108 Q N 0.610 120.221 119.800 -0.315 0.000 2.167 108 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 108 Q C 2.048 177.848 176.000 -0.333 0.000 0.970 108 Q CA 1.002 56.550 55.803 -0.427 0.000 0.855 108 Q CB -0.464 28.172 28.738 -0.171 0.000 0.911 108 Q HN 0.404 nan 8.270 nan 0.000 0.438 109 K N 0.470 120.766 120.400 -0.173 0.000 2.362 109 K HA -0.025 4.295 4.320 0.001 0.000 0.200 109 K C 2.016 178.583 176.600 -0.053 0.000 1.046 109 K CA 0.294 56.525 56.287 -0.094 0.000 0.952 109 K CB -0.186 32.311 32.500 -0.004 0.000 0.753 109 K HN 0.062 nan 8.250 nan 0.000 0.466 110 V N 1.697 121.555 119.914 -0.094 0.000 2.594 110 V HA -0.224 3.897 4.120 0.001 0.000 0.253 110 V C 2.082 178.194 176.094 0.030 0.000 1.069 110 V CA 1.559 63.884 62.300 0.042 0.000 1.082 110 V CB -0.316 31.509 31.823 0.004 0.000 0.680 110 V HN 0.337 nan 8.190 nan 0.000 0.469 111 K N 0.337 120.632 120.400 -0.174 0.000 2.097 111 K HA -0.186 4.135 4.320 0.001 0.000 0.206 111 K C 2.229 178.819 176.600 -0.018 0.000 1.049 111 K CA 1.561 57.785 56.287 -0.105 0.000 0.933 111 K CB -0.704 31.607 32.500 -0.315 0.000 0.717 111 K HN 0.696 nan 8.250 nan 0.000 0.442 112 N N 1.069 119.710 118.700 -0.098 0.000 2.069 112 N HA -0.216 4.524 4.740 0.001 0.000 0.191 112 N C 1.723 177.158 175.510 -0.124 0.000 1.031 112 N CA 1.748 54.697 53.050 -0.167 0.000 0.852 112 N CB -1.139 37.160 38.487 -0.315 0.000 1.018 112 N HN 0.366 nan 8.380 nan 0.000 0.423 113 W N 0.138 121.435 121.300 -0.006 0.000 2.381 113 W HA -0.008 4.652 4.660 0.001 0.000 0.301 113 W C 2.420 178.950 176.519 0.019 0.000 1.205 113 W CA 0.822 58.172 57.345 0.009 0.000 1.285 113 W CB -0.155 29.315 29.460 0.016 0.000 1.133 113 W HN 0.153 nan 8.180 nan 0.000 0.521 114 V N 0.851 120.930 119.914 0.274 0.000 2.287 114 V HA -0.373 3.748 4.120 0.001 0.000 0.248 114 V C 2.442 178.612 176.094 0.126 0.000 1.053 114 V CA 2.103 64.513 62.300 0.183 0.000 1.027 114 V CB -0.938 31.001 31.823 0.193 0.000 0.646 114 V HN 0.148 nan 8.190 nan 0.000 0.447 115 K N 0.034 120.492 120.400 0.098 0.000 2.009 115 K HA -0.243 4.078 4.320 0.001 0.000 0.210 115 K C 2.175 178.803 176.600 0.047 0.000 1.049 115 K CA 2.176 58.493 56.287 0.051 0.000 0.929 115 K CB -0.236 32.270 32.500 0.011 0.000 0.714 115 K HN 0.600 nan 8.250 nan 0.000 0.440 116 E N 0.523 120.753 120.200 0.050 0.000 2.085 116 E HA -0.201 4.149 4.350 0.001 0.000 0.194 116 E C 2.214 178.879 176.600 0.109 0.000 0.994 116 E CA 1.269 57.705 56.400 0.060 0.000 0.801 116 E CB -0.119 29.609 29.700 0.047 0.000 0.743 116 E HN 0.307 nan 8.360 nan 0.000 0.453 117 L N 0.448 121.764 121.223 0.155 0.000 2.109 117 L HA -0.101 4.239 4.340 0.001 0.000 0.207 117 L C 2.529 179.439 176.870 0.067 0.000 1.086 117 L CA 0.583 55.495 54.840 0.120 0.000 0.760 117 L CB -0.198 41.938 42.059 0.128 0.000 0.910 117 L HN -0.001 nan 8.230 nan 0.000 0.437 118 R N 0.722 121.257 120.500 0.058 0.000 2.092 118 R HA -0.122 4.219 4.340 0.001 0.000 0.231 118 R C 2.541 178.856 176.300 0.026 0.000 1.119 118 R CA 1.608 57.728 56.100 0.033 0.000 0.970 118 R CB -0.854 29.462 30.300 0.027 0.000 0.864 118 R HN 0.332 nan 8.270 nan 0.000 0.440 119 K N 0.965 121.382 120.400 0.028 0.000 2.057 119 K HA -0.024 4.297 4.320 0.001 0.000 0.207 119 K C 2.054 178.665 176.600 0.020 0.000 1.049 119 K CA 1.685 57.984 56.287 0.019 0.000 0.931 119 K CB -0.518 31.991 32.500 0.015 0.000 0.714 119 K HN 0.205 nan 8.250 nan 0.000 0.440 120 M N -0.780 118.837 119.600 0.029 0.000 2.123 120 M HA 0.132 4.612 4.480 0.001 0.000 0.263 120 M C 1.517 177.829 176.300 0.019 0.000 1.069 120 M CA 1.551 56.867 55.300 0.026 0.000 1.133 120 M CB 0.220 32.843 32.600 0.039 0.000 1.356 120 M HN 0.316 nan 8.290 nan 0.000 0.415 121 L N -1.380 119.855 121.223 0.021 0.000 3.086 121 L HA 0.354 4.694 4.340 0.001 0.000 0.274 121 L C 1.024 177.901 176.870 0.011 0.000 1.184 121 L CA -0.011 54.838 54.840 0.015 0.000 1.002 121 L CB 0.327 42.394 42.059 0.013 0.000 1.383 121 L HN 0.532 nan 8.230 nan 0.000 0.582 122 G N 1.378 110.185 108.800 0.012 0.000 2.564 122 G HA2 -0.363 3.598 3.960 0.001 0.000 0.273 122 G HA3 -0.363 3.598 3.960 0.001 0.000 0.273 122 G C 0.416 175.318 174.900 0.003 0.000 1.242 122 G CA 0.411 45.515 45.100 0.007 0.000 0.951 122 G HN 0.278 nan 8.290 nan 0.000 0.564 123 N N 0.818 119.517 118.700 -0.002 0.000 2.521 123 N HA 0.041 4.782 4.740 0.001 0.000 0.188 123 N C 1.835 177.340 175.510 -0.009 0.000 1.146 123 N CA 1.184 54.229 53.050 -0.008 0.000 0.893 123 N CB 0.107 38.588 38.487 -0.010 0.000 0.975 123 N HN 0.612 nan 8.380 nan 0.000 0.451 124 E N 0.836 121.033 120.200 -0.004 0.000 2.106 124 E HA 0.009 4.359 4.350 0.001 0.000 0.192 124 E C 0.460 177.051 176.600 -0.014 0.000 0.984 124 E CA 0.305 56.703 56.400 -0.004 0.000 0.806 124 E CB 0.076 29.779 29.700 0.005 0.000 0.750 124 E HN 0.358 nan 8.360 nan 0.000 0.458 125 I N 0.808 121.370 120.570 -0.012 0.000 2.496 125 I HA 0.040 4.210 4.170 0.001 0.000 0.285 125 I C -0.668 175.430 176.117 -0.032 0.000 1.080 125 I CA -0.509 60.779 61.300 -0.021 0.000 1.404 125 I CB 0.385 38.379 38.000 -0.010 0.000 1.403 125 I HN 0.045 nan 8.210 nan 0.000 0.539 126 C N 8.277 127.544 119.300 -0.054 0.000 2.540 126 C HA 0.309 4.769 4.460 0.001 0.000 0.377 126 C C 0.329 175.295 174.990 -0.039 0.000 1.274 126 C CA -0.693 58.292 59.018 -0.055 0.000 1.718 126 C CB -1.390 26.295 27.740 -0.093 0.000 2.391 126 C HN 0.527 nan 8.230 nan 0.000 0.565 127 L N 3.460 124.674 121.223 -0.015 0.000 2.289 127 L HA 0.440 4.781 4.340 0.001 0.000 0.285 127 L C -0.160 176.733 176.870 0.039 0.000 1.049 127 L CA -0.089 54.753 54.840 0.003 0.000 0.804 127 L CB 0.680 42.747 42.059 0.014 0.000 1.195 127 L HN 0.686 nan 8.230 nan 0.000 0.428 128 C N 4.434 123.752 119.300 0.031 0.000 2.382 128 C HA 0.602 5.062 4.460 0.001 0.000 0.327 128 C C 0.185 175.236 174.990 0.102 0.000 1.250 128 C CA -0.831 58.252 59.018 0.109 0.000 1.707 128 C CB 0.827 28.516 27.740 -0.085 0.000 2.272 128 C HN 0.573 nan 8.230 nan 0.000 0.506 129 I N 2.775 123.454 120.570 0.181 0.000 2.362 129 I HA 0.473 4.644 4.170 0.001 0.000 0.289 129 I C -0.715 175.452 176.117 0.083 0.000 0.994 129 I CA -0.238 61.206 61.300 0.240 0.000 1.158 129 I CB 1.379 39.630 38.000 0.418 0.000 1.315 129 I HN 0.339 nan 8.210 nan 0.000 0.451 130 V N 5.226 125.162 119.914 0.036 0.000 2.409 130 V HA 0.416 4.536 4.120 0.001 0.000 0.290 130 V C 0.539 176.300 176.094 -0.555 0.000 1.017 130 V CA -0.636 61.514 62.300 -0.249 0.000 0.841 130 V CB 1.653 33.344 31.823 -0.219 0.000 1.003 130 V HN 0.890 nan 8.190 nan 0.000 0.426 131 G N 3.097 111.477 108.800 -0.700 0.000 2.639 131 G HA2 0.237 4.197 3.960 0.001 0.000 0.312 131 G HA3 0.237 4.197 3.960 0.001 0.000 0.312 131 G C -0.088 174.604 174.900 -0.348 0.000 0.911 131 G CA -0.206 44.355 45.100 -0.898 0.000 1.410 131 G HN 0.605 nan 8.290 nan 0.000 0.469 132 N N 1.359 119.849 118.700 -0.350 0.000 2.483 132 N HA 0.240 4.980 4.740 0.001 0.000 0.269 132 N C 0.699 176.170 175.510 -0.065 0.000 1.209 132 N CA -0.237 52.729 53.050 -0.139 0.000 0.969 132 N CB 0.389 38.819 38.487 -0.095 0.000 1.173 132 N HN 0.528 nan 8.380 nan 0.000 0.475 133 K N 0.820 121.202 120.400 -0.030 0.000 3.330 133 K HA -0.123 4.198 4.320 0.001 0.000 0.284 133 K C 0.807 177.398 176.600 -0.016 0.000 1.264 133 K CA 0.764 57.045 56.287 -0.010 0.000 0.832 133 K CB -2.307 30.207 32.500 0.024 0.000 1.394 133 K HN 0.689 nan 8.250 nan 0.000 0.516 134 I N -1.204 119.348 120.570 -0.030 0.000 3.083 134 I HA -0.173 3.997 4.170 0.001 0.000 0.273 134 I C 1.848 177.930 176.117 -0.058 0.000 1.297 134 I CA 1.494 62.763 61.300 -0.052 0.000 1.452 134 I CB -0.339 37.609 38.000 -0.087 0.000 1.078 134 I HN 0.175 nan 8.210 nan 0.000 0.484 135 D N 2.527 122.894 120.400 -0.054 0.000 2.218 135 D HA -0.192 4.449 4.640 0.001 0.000 0.204 135 D C 1.526 177.806 176.300 -0.033 0.000 0.976 135 D CA 0.989 54.958 54.000 -0.053 0.000 0.853 135 D CB -0.346 40.410 40.800 -0.073 0.000 0.939 135 D HN 0.508 nan 8.370 nan 0.000 0.481 136 L N 1.025 122.237 121.223 -0.018 0.000 2.968 136 L HA 0.193 4.533 4.340 0.001 0.000 0.235 136 L C 1.579 178.443 176.870 -0.010 0.000 1.323 136 L CA -0.245 54.594 54.840 -0.001 0.000 1.159 136 L CB 0.077 42.151 42.059 0.025 0.000 1.523 136 L HN -0.138 nan 8.230 nan 0.000 0.468 137 E N 1.215 121.396 120.200 -0.031 0.000 2.338 137 E HA -0.171 4.180 4.350 0.001 0.000 0.197 137 E C 1.705 178.275 176.600 -0.049 0.000 1.007 137 E CA 1.283 57.656 56.400 -0.046 0.000 0.849 137 E CB 0.192 29.854 29.700 -0.063 0.000 0.774 137 E HN 0.381 nan 8.360 nan 0.000 0.506 138 K N -0.033 120.343 120.400 -0.039 0.000 2.228 138 K HA 0.002 4.323 4.320 0.001 0.000 0.202 138 K C 1.119 177.682 176.600 -0.062 0.000 1.051 138 K CA 1.184 57.444 56.287 -0.045 0.000 0.960 138 K CB 0.159 32.643 32.500 -0.027 0.000 0.743 138 K HN 0.163 nan 8.250 nan 0.000 0.458 139 E N 1.077 121.252 120.200 -0.041 0.000 2.419 139 E HA 0.015 4.365 4.350 0.001 0.000 0.190 139 E C -0.160 176.388 176.600 -0.086 0.000 1.040 139 E CA -0.296 56.082 56.400 -0.036 0.000 0.900 139 E CB 0.302 30.034 29.700 0.054 0.000 1.054 139 E HN 0.131 nan 8.360 nan 0.000 0.462 140 R N 1.245 121.675 120.500 -0.117 0.000 2.538 140 R HA -0.046 4.294 4.340 0.001 0.000 0.282 140 R C 0.154 176.299 176.300 -0.259 0.000 1.009 140 R CA 0.620 56.666 56.100 -0.089 0.000 1.063 140 R CB 0.299 30.562 30.300 -0.063 0.000 0.945 140 R HN 0.231 nan 8.270 nan 0.000 0.414 141 H N 2.571 121.662 119.070 0.035 0.000 3.360 141 H HA 0.156 4.712 4.556 0.001 0.000 0.262 141 H C -0.373 174.957 175.328 0.004 0.000 1.149 141 H CA 0.091 56.153 56.048 0.022 0.000 1.181 141 H CB 1.073 30.855 29.762 0.033 0.000 1.564 141 H HN 0.225 nan 8.280 nan 0.000 0.565 142 V N 1.954 121.923 119.914 0.092 0.000 2.439 142 V HA 0.109 4.229 4.120 0.001 0.000 0.282 142 V C 0.694 176.733 176.094 -0.091 0.000 1.039 142 V CA -0.531 61.742 62.300 -0.045 0.000 0.913 142 V CB 1.797 33.578 31.823 -0.071 0.000 0.983 142 V HN 0.181 nan 8.190 nan 0.000 0.460 143 S N 4.208 119.811 115.700 -0.161 0.000 2.516 143 S HA 0.221 4.692 4.470 0.001 0.000 0.282 143 S C 1.216 175.714 174.600 -0.171 0.000 1.286 143 S CA -0.405 57.714 58.200 -0.135 0.000 1.066 143 S CB 0.077 63.203 63.200 -0.124 0.000 0.884 143 S HN 0.546 nan 8.310 nan 0.000 0.491 144 I N 4.002 124.525 120.570 -0.079 0.000 2.361 144 I HA -0.169 4.002 4.170 0.001 0.000 0.251 144 I C 2.617 178.653 176.117 -0.134 0.000 1.133 144 I CA 1.064 62.332 61.300 -0.055 0.000 1.413 144 I CB -0.252 37.776 38.000 0.047 0.000 1.073 144 I HN 0.665 nan 8.210 nan 0.000 0.424 145 Q N 1.012 120.752 119.800 -0.101 0.000 2.079 145 Q HA -0.249 4.091 4.340 0.001 0.000 0.200 145 Q C 2.070 178.013 176.000 -0.094 0.000 0.974 145 Q CA 1.794 57.546 55.803 -0.085 0.000 0.840 145 Q CB -0.095 28.610 28.738 -0.054 0.000 0.898 145 Q HN 0.451 nan 8.270 nan 0.000 0.430 146 E N -1.014 119.115 120.200 -0.119 0.000 2.072 146 E HA -0.183 4.168 4.350 0.001 0.000 0.191 146 E C 1.735 178.285 176.600 -0.082 0.000 0.985 146 E CA 0.936 57.285 56.400 -0.086 0.000 0.801 146 E CB -0.181 29.447 29.700 -0.119 0.000 0.750 146 E HN 0.423 nan 8.360 nan 0.000 0.452 147 A N 1.073 123.696 122.820 -0.328 0.000 1.877 147 A HA -0.222 4.099 4.320 0.001 0.000 0.216 147 A C 1.965 179.461 177.584 -0.146 0.000 1.186 147 A CA 1.733 53.589 52.037 -0.302 0.000 0.620 147 A CB -0.523 18.192 19.000 -0.475 0.000 0.822 147 A HN 0.317 nan 8.150 nan 0.000 0.443 148 E N -0.744 119.251 120.200 -0.341 0.000 2.106 148 E HA -0.113 4.238 4.350 0.001 0.000 0.192 148 E C 2.311 178.870 176.600 -0.069 0.000 0.984 148 E CA 1.014 57.262 56.400 -0.253 0.000 0.806 148 E CB -0.130 29.425 29.700 -0.241 0.000 0.750 148 E HN 0.584 nan 8.360 nan 0.000 0.458 149 S N -0.021 115.662 115.700 -0.028 0.000 2.351 149 S HA -0.244 4.226 4.470 0.001 0.000 0.220 149 S C 1.968 176.610 174.600 0.071 0.000 1.035 149 S CA 1.449 59.660 58.200 0.020 0.000 1.031 149 S CB -0.440 62.781 63.200 0.034 0.000 0.928 149 S HN 0.431 nan 8.310 nan 0.000 0.433 150 Y N 2.310 122.643 120.300 0.056 0.000 2.114 150 Y HA -0.144 4.406 4.550 0.001 0.000 0.282 150 Y C 2.386 178.335 175.900 0.081 0.000 1.165 150 Y CA 1.472 59.630 58.100 0.096 0.000 1.148 150 Y CB -1.131 37.456 38.460 0.212 0.000 0.972 150 Y HN 0.311 nan 8.280 nan 0.000 0.504 151 A N 0.471 123.285 122.820 -0.011 0.000 1.865 151 A HA -0.254 4.067 4.320 0.001 0.000 0.217 151 A C 2.243 179.736 177.584 -0.152 0.000 1.191 151 A CA 3.032 55.021 52.037 -0.080 0.000 0.623 151 A CB -1.657 17.417 19.000 0.122 0.000 0.826 151 A HN 0.610 nan 8.150 nan 0.000 0.444 152 E N -0.039 120.104 120.200 -0.095 0.000 2.085 152 E HA -0.219 4.132 4.350 0.001 0.000 0.194 152 E C 2.277 178.807 176.600 -0.117 0.000 0.994 152 E CA 2.372 58.718 56.400 -0.089 0.000 0.801 152 E CB -1.410 28.253 29.700 -0.060 0.000 0.743 152 E HN 1.152 nan 8.360 nan 0.000 0.453 153 S N 0.206 115.820 115.700 -0.143 0.000 2.420 153 S HA -0.124 4.346 4.470 0.001 0.000 0.237 153 S C 1.961 176.455 174.600 -0.177 0.000 1.023 153 S CA 1.897 60.017 58.200 -0.134 0.000 0.991 153 S CB -0.637 62.506 63.200 -0.094 0.000 0.792 153 S HN 1.171 nan 8.310 nan 0.000 0.488 154 V N -2.747 116.992 119.914 -0.292 0.000 3.271 154 V HA 0.725 4.846 4.120 0.001 0.000 0.327 154 V C 1.324 177.333 176.094 -0.142 0.000 1.389 154 V CA -0.077 62.083 62.300 -0.234 0.000 1.156 154 V CB -0.898 30.717 31.823 -0.348 0.000 1.103 154 V HN 0.787 nan 8.190 nan 0.000 0.453 155 G N 0.056 108.787 108.800 -0.116 0.000 2.153 155 G HA2 -0.092 3.868 3.960 0.001 0.000 0.252 155 G HA3 -0.092 3.868 3.960 0.001 0.000 0.252 155 G C 0.353 175.217 174.900 -0.060 0.000 0.994 155 G CA 0.455 45.511 45.100 -0.073 0.000 0.698 155 G HN 1.647 nan 8.290 nan 0.000 0.521 156 A N -0.923 121.854 122.820 -0.073 0.000 2.269 156 A HA 0.982 5.303 4.320 0.001 0.000 0.319 156 A C 0.379 177.949 177.584 -0.023 0.000 1.110 156 A CA 0.832 52.852 52.037 -0.028 0.000 0.847 156 A CB 0.905 19.899 19.000 -0.011 0.000 1.161 156 A HN 1.713 nan 8.150 nan 0.000 0.497 157 K N 0.424 120.826 120.400 0.003 0.000 2.138 157 K HA 0.580 4.900 4.320 0.001 0.000 0.263 157 K C -0.662 175.871 176.600 -0.112 0.000 0.965 157 K CA -0.498 55.728 56.287 -0.101 0.000 0.868 157 K CB 0.721 33.124 32.500 -0.162 0.000 1.083 157 K HN 1.035 nan 8.250 nan 0.000 0.443 158 H N 0.338 119.213 119.070 -0.324 0.000 2.472 158 H HA 0.711 5.267 4.556 0.001 0.000 0.335 158 H C -1.367 173.622 175.328 -0.564 0.000 1.136 158 H CA 0.086 55.987 56.048 -0.244 0.000 1.264 158 H CB 0.707 30.381 29.762 -0.147 0.000 1.486 158 H HN 0.610 nan 8.280 nan 0.000 0.517 159 Y N 1.506 121.367 120.300 -0.732 0.000 2.562 159 Y HA 0.311 4.861 4.550 0.000 0.000 0.345 159 Y C -0.504 175.034 175.900 -0.604 0.000 1.045 159 Y CA -1.020 56.795 58.100 -0.475 0.000 1.028 159 Y CB 1.547 39.819 38.460 -0.313 0.000 1.297 159 Y HN 0.646 nan 8.280 nan 0.000 0.463 160 H N 1.165 120.231 119.070 -0.008 0.000 2.466 160 H HA 0.661 5.218 4.556 0.001 0.000 0.338 160 H C -0.529 174.773 175.328 -0.043 0.000 1.091 160 H CA -0.519 55.510 56.048 -0.031 0.000 1.207 160 H CB 2.005 31.784 29.762 0.029 0.000 1.466 160 H HN 0.762 nan 8.280 nan 0.000 0.493 161 T N -0.588 113.996 114.554 0.050 0.000 2.883 161 T HA 0.485 4.835 4.350 0.001 0.000 0.301 161 T C -0.507 174.180 174.700 -0.022 0.000 1.158 161 T CA -1.100 60.997 62.100 -0.006 0.000 1.007 161 T CB 2.128 70.960 68.868 -0.061 0.000 1.186 161 T HN 0.389 nan 8.240 nan 0.000 0.499 162 S N -0.034 115.645 115.700 -0.035 0.000 2.779 162 S HA 0.608 5.079 4.470 0.001 0.000 0.293 162 S C 1.202 175.751 174.600 -0.085 0.000 1.150 162 S CA -0.145 58.014 58.200 -0.069 0.000 1.057 162 S CB 0.744 63.888 63.200 -0.094 0.000 1.021 162 S HN 1.172 nan 8.310 nan 0.000 0.485 163 A N 5.182 127.963 122.820 -0.065 0.000 1.933 163 A HA -0.055 4.265 4.320 0.001 0.000 0.218 163 A C 2.004 179.384 177.584 -0.340 0.000 1.175 163 A CA 1.841 53.855 52.037 -0.038 0.000 0.628 163 A CB -0.555 18.546 19.000 0.167 0.000 0.814 163 A HN 0.848 nan 8.150 nan 0.000 0.444 164 K N -0.472 119.492 120.400 -0.727 0.000 2.009 164 K HA -0.191 4.130 4.320 0.001 0.000 0.210 164 K C 2.009 178.274 176.600 -0.559 0.000 1.049 164 K CA 1.906 57.431 56.287 -1.269 0.000 0.929 164 K CB -0.196 31.746 32.500 -0.930 0.000 0.714 164 K HN 0.599 nan 8.250 nan 0.000 0.440 165 Q N -0.067 119.551 119.800 -0.304 0.000 2.425 165 Q HA -0.001 4.339 4.340 0.001 0.000 0.204 165 Q C -0.299 175.642 176.000 -0.099 0.000 0.933 165 Q CA 0.008 55.715 55.803 -0.161 0.000 0.939 165 Q CB 0.314 28.986 28.738 -0.111 0.000 1.044 165 Q HN 0.348 nan 8.270 nan 0.000 0.513 166 N N 1.758 120.401 118.700 -0.094 0.000 2.681 166 N HA -0.151 4.590 4.740 0.001 0.000 0.259 166 N C -1.633 173.877 175.510 -0.001 0.000 1.066 166 N CA 0.738 53.776 53.050 -0.019 0.000 0.717 166 N CB -0.596 37.894 38.487 0.005 0.000 0.885 166 N HN 0.119 nan 8.380 nan 0.000 0.547 167 K N 0.068 120.463 120.400 -0.009 0.000 2.376 167 K HA 0.564 4.884 4.320 0.001 0.000 0.257 167 K C 1.016 177.628 176.600 0.020 0.000 0.939 167 K CA -0.280 56.011 56.287 0.006 0.000 0.809 167 K CB 1.348 33.842 32.500 -0.010 0.000 1.121 167 K HN 0.390 nan 8.250 nan 0.000 0.425 168 G N 2.284 111.107 108.800 0.038 0.000 2.179 168 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 168 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 168 G C 0.796 175.698 174.900 0.004 0.000 0.977 168 G CA 0.347 45.472 45.100 0.040 0.000 0.641 168 G HN 0.614 nan 8.290 nan 0.000 0.533 169 I N 0.156 120.745 120.570 0.032 0.000 2.296 169 I HA -0.002 4.169 4.170 0.001 0.000 0.242 169 I C 2.611 178.785 176.117 0.094 0.000 1.087 169 I CA 1.125 62.445 61.300 0.033 0.000 1.393 169 I CB -0.418 37.667 38.000 0.143 0.000 1.093 169 I HN 0.053 nan 8.210 nan 0.000 0.421 170 E N 1.324 121.653 120.200 0.214 0.000 2.114 170 E HA -0.274 4.076 4.350 0.001 0.000 0.199 170 E C 2.011 178.702 176.600 0.153 0.000 1.008 170 E CA 1.720 58.292 56.400 0.287 0.000 0.810 170 E CB -0.280 29.558 29.700 0.229 0.000 0.739 170 E HN 0.534 nan 8.360 nan 0.000 0.456 171 E N 0.703 120.952 120.200 0.081 0.000 2.106 171 E HA -0.131 4.220 4.350 0.001 0.000 0.192 171 E C 2.040 178.628 176.600 -0.022 0.000 0.984 171 E CA 0.425 56.860 56.400 0.059 0.000 0.806 171 E CB -0.273 29.475 29.700 0.080 0.000 0.750 171 E HN 0.106 nan 8.360 nan 0.000 0.458 172 L N -0.230 120.883 121.223 -0.184 0.000 1.989 172 L HA -0.150 4.190 4.340 0.001 0.000 0.211 172 L C 1.799 178.336 176.870 -0.555 0.000 1.071 172 L CA 1.812 56.288 54.840 -0.605 0.000 0.749 172 L CB -0.461 41.102 42.059 -0.826 0.000 0.890 172 L HN 0.048 nan 8.230 nan 0.000 0.431 173 F N -1.224 118.511 119.950 -0.359 0.000 2.206 173 F HA -0.074 4.454 4.527 0.001 0.000 0.298 173 F C 2.171 177.884 175.800 -0.145 0.000 1.090 173 F CA 1.302 59.102 58.000 -0.334 0.000 1.323 173 F CB -0.634 38.006 39.000 -0.600 0.000 1.028 173 F HN 0.175 nan 8.300 nan 0.000 0.492 174 L N 0.385 121.672 121.223 0.107 0.000 1.994 174 L HA -0.202 4.139 4.340 0.001 0.000 0.208 174 L C 1.972 178.868 176.870 0.042 0.000 1.071 174 L CA 2.024 56.923 54.840 0.099 0.000 0.745 174 L CB -1.099 41.023 42.059 0.106 0.000 0.892 174 L HN 0.030 nan 8.230 nan 0.000 0.431 175 D N -0.912 119.501 120.400 0.023 0.000 2.123 175 D HA -0.228 4.412 4.640 0.001 0.000 0.196 175 D C 2.144 178.439 176.300 -0.008 0.000 0.992 175 D CA 1.396 55.422 54.000 0.042 0.000 0.833 175 D CB -0.184 40.713 40.800 0.162 0.000 0.954 175 D HN 0.304 nan 8.370 nan 0.000 0.455 176 L N 0.053 121.225 121.223 -0.085 0.000 2.046 176 L HA -0.139 4.201 4.340 0.001 0.000 0.208 176 L C 2.276 179.065 176.870 -0.134 0.000 1.077 176 L CA 1.576 56.342 54.840 -0.124 0.000 0.747 176 L CB -0.857 41.080 42.059 -0.203 0.000 0.896 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 C N -0.376 118.883 119.300 -0.069 0.000 2.432 177 C HA -0.159 4.301 4.460 0.001 0.000 0.277 177 C C 2.654 177.559 174.990 -0.141 0.000 1.249 177 C CA 0.913 59.881 59.018 -0.082 0.000 1.725 177 C CB -0.824 26.973 27.740 0.095 0.000 2.028 177 C HN 0.524 nan 8.230 nan 0.000 0.477 178 K N 0.500 120.859 120.400 -0.068 0.000 2.015 178 K HA -0.225 4.095 4.320 0.001 0.000 0.216 178 K C 2.197 178.727 176.600 -0.115 0.000 1.052 178 K CA 1.829 58.074 56.287 -0.071 0.000 0.937 178 K CB -0.289 32.197 32.500 -0.024 0.000 0.719 178 K HN 0.495 nan 8.250 nan 0.000 0.446 179 R N 0.138 120.572 120.500 -0.109 0.000 2.120 179 R HA -0.061 4.279 4.340 0.001 0.000 0.234 179 R C 2.280 178.467 176.300 -0.189 0.000 1.123 179 R CA 1.433 57.466 56.100 -0.113 0.000 0.975 179 R CB -0.158 30.097 30.300 -0.075 0.000 0.866 179 R HN 0.267 nan 8.270 nan 0.000 0.446 180 M N -0.357 119.040 119.600 -0.338 0.000 2.349 180 M HA -0.030 4.451 4.480 0.001 0.000 0.266 180 M C 1.881 177.885 176.300 -0.494 0.000 1.076 180 M CA 1.216 56.181 55.300 -0.558 0.000 1.126 180 M CB 0.081 32.040 32.600 -1.070 0.000 1.392 180 M HN 0.108 nan 8.290 nan 0.000 0.440 181 I N 0.683 121.029 120.570 -0.373 0.000 2.206 181 I HA -0.119 4.051 4.170 0.001 0.000 0.239 181 I C 2.055 178.118 176.117 -0.089 0.000 1.078 181 I CA 1.060 62.210 61.300 -0.250 0.000 1.367 181 I CB -0.589 37.177 38.000 -0.389 0.000 1.078 181 I HN 0.252 nan 8.210 nan 0.000 0.413 182 E N 1.899 122.049 120.200 -0.083 0.000 3.057 182 E HA 0.416 4.767 4.350 0.001 0.000 0.314 182 E C 0.239 176.827 176.600 -0.021 0.000 1.433 182 E CA 0.929 57.312 56.400 -0.028 0.000 1.546 182 E CB -1.634 28.049 29.700 -0.028 0.000 1.224 182 E HN 0.596 nan 8.360 nan 0.000 0.483 183 T N 0.000 114.555 114.554 0.002 0.000 3.816 183 T HA 0.000 4.350 4.350 0.001 0.000 0.228 183 T CA 0.000 62.103 62.100 0.006 0.000 1.349 183 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658