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 2pd7_1_B DATA FIRST_RESID 43 DATA SEQUENCE GGYDIMGYLI QIMNRPNPQV ELGPVDTSCA LILCDLKQKD TPIVYASEAF DATA SEQUENCE LYMTGYSNAE VLGRNCRFLQ SPDGMVKPKS TRKYVDSNTI NTMRKAIDRN DATA SEQUENCE AEVQVEVVNF KKNGQRFVNF LTMIPVRDET GEYRYSMGFQ CE 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 43 G C 0.000 174.534 174.900 -0.609 0.000 0.946 43 G CA 0.000 44.939 45.100 -0.268 0.000 0.502 44 G N 0.236 108.817 108.800 -0.366 0.000 2.374 44 G HA2 -0.150 3.811 3.960 0.001 0.000 0.289 44 G HA3 -0.150 3.811 3.960 0.001 0.000 0.289 44 G C -0.319 174.298 174.900 -0.471 0.000 1.004 44 G CA 0.492 45.406 45.100 -0.310 0.000 1.292 44 G HN 0.906 nan 8.290 nan 0.000 0.502 45 Y N 0.030 120.254 120.300 -0.127 0.000 2.350 45 Y HA 0.367 4.918 4.550 0.001 0.000 0.340 45 Y C 0.929 176.635 175.900 -0.323 0.000 1.006 45 Y CA -0.857 57.120 58.100 -0.204 0.000 1.166 45 Y CB 1.458 39.777 38.460 -0.236 0.000 1.168 45 Y HN 0.290 nan 8.280 nan 0.000 0.502 46 D N 4.074 124.265 120.400 -0.347 0.000 2.801 46 D HA 0.041 4.681 4.640 0.001 0.000 0.232 46 D C 1.106 176.965 176.300 -0.735 0.000 1.128 46 D CA 0.272 53.942 54.000 -0.549 0.000 1.003 46 D CB -0.095 40.327 40.800 -0.630 0.000 1.110 46 D HN 0.427 nan 8.370 nan 0.000 0.477 47 I N 0.889 121.205 120.570 -0.425 0.000 2.151 47 I HA -0.318 3.853 4.170 0.001 0.000 0.243 47 I C 2.194 178.200 176.117 -0.184 0.000 1.080 47 I CA 1.213 62.337 61.300 -0.293 0.000 1.339 47 I CB -0.660 37.075 38.000 -0.442 0.000 1.039 47 I HN 0.455 nan 8.210 nan 0.000 0.409 48 M N 0.057 119.549 119.600 -0.181 0.000 2.159 48 M HA -0.113 4.367 4.480 0.001 0.000 0.263 48 M C 2.290 178.537 176.300 -0.088 0.000 1.063 48 M CA 1.806 57.050 55.300 -0.092 0.000 1.110 48 M CB -0.848 31.705 32.600 -0.078 0.000 1.374 48 M HN 0.327 nan 8.290 nan 0.000 0.411 49 G N -0.852 107.826 108.800 -0.203 0.000 2.432 49 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 49 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 49 G C 1.251 176.126 174.900 -0.041 0.000 1.135 49 G CA 0.605 45.598 45.100 -0.178 0.000 0.767 49 G HN 0.482 nan 8.290 nan 0.000 0.550 50 Y N -0.072 120.237 120.300 0.015 0.000 2.337 50 Y HA 0.161 4.712 4.550 0.002 0.000 0.293 50 Y C 2.687 178.635 175.900 0.079 0.000 1.123 50 Y CA -0.215 57.914 58.100 0.048 0.000 1.201 50 Y CB 0.020 38.493 38.460 0.021 0.000 1.011 50 Y HN 0.066 nan 8.280 nan 0.000 0.545 51 L N -0.261 121.086 121.223 0.208 0.000 2.056 51 L HA -0.217 4.124 4.340 0.001 0.000 0.207 51 L C 2.123 179.084 176.870 0.152 0.000 1.078 51 L CA 1.201 56.160 54.840 0.199 0.000 0.749 51 L CB -0.396 41.755 42.059 0.154 0.000 0.901 51 L HN 0.293 nan 8.230 nan 0.000 0.433 52 I N -0.477 120.158 120.570 0.109 0.000 2.202 52 I HA -0.326 3.845 4.170 0.001 0.000 0.242 52 I C 2.731 178.906 176.117 0.097 0.000 1.091 52 I CA 1.319 62.668 61.300 0.082 0.000 1.368 52 I CB -0.313 37.718 38.000 0.051 0.000 1.058 52 I HN 0.393 nan 8.210 nan 0.000 0.410 53 Q N 1.503 121.381 119.800 0.131 0.000 2.077 53 Q HA -0.236 4.105 4.340 0.001 0.000 0.206 53 Q C 2.329 178.406 176.000 0.129 0.000 0.989 53 Q CA 1.985 57.872 55.803 0.140 0.000 0.853 53 Q CB -0.078 28.783 28.738 0.205 0.000 0.907 53 Q HN 0.515 nan 8.270 nan 0.000 0.418 54 I N 0.197 120.857 120.570 0.151 0.000 2.179 54 I HA -0.294 3.876 4.170 0.001 0.000 0.242 54 I C 2.536 178.697 176.117 0.073 0.000 1.088 54 I CA 1.185 62.560 61.300 0.125 0.000 1.357 54 I CB -0.325 37.781 38.000 0.177 0.000 1.051 54 I HN 0.384 nan 8.210 nan 0.000 0.409 55 M N 0.234 119.877 119.600 0.072 0.000 2.279 55 M HA -0.184 4.297 4.480 0.001 0.000 0.264 55 M C 0.911 177.233 176.300 0.037 0.000 1.062 55 M CA 1.750 57.074 55.300 0.040 0.000 1.099 55 M CB -0.549 32.079 32.600 0.046 0.000 1.394 55 M HN 0.244 nan 8.290 nan 0.000 0.426 56 N N 0.244 118.974 118.700 0.050 0.000 2.235 56 N HA 0.044 4.784 4.740 0.001 0.000 0.209 56 N C -0.239 175.298 175.510 0.045 0.000 1.122 56 N CA -0.180 52.895 53.050 0.042 0.000 0.845 56 N CB 0.167 38.680 38.487 0.044 0.000 1.004 56 N HN 0.292 nan 8.380 nan 0.000 0.499 57 R N 1.258 121.789 120.500 0.051 0.000 2.570 57 R HA 0.088 4.429 4.340 0.001 0.000 0.277 57 R C -1.515 174.809 176.300 0.040 0.000 1.039 57 R CA -0.754 55.379 56.100 0.055 0.000 1.065 57 R CB -0.130 30.211 30.300 0.067 0.000 0.964 57 R HN 0.027 nan 8.270 nan 0.000 0.428 58 P HA -0.208 nan 4.420 nan 0.000 0.214 58 P C -0.173 177.142 177.300 0.026 0.000 1.163 58 P CA 1.317 64.434 63.100 0.029 0.000 0.883 58 P CB 0.036 31.752 31.700 0.027 0.000 0.788 59 N N 0.021 118.740 118.700 0.031 0.000 2.762 59 N HA 0.196 4.937 4.740 0.001 0.000 0.252 59 N C -2.727 172.798 175.510 0.026 0.000 1.269 59 N CA -1.552 51.513 53.050 0.025 0.000 0.799 59 N CB 1.257 39.760 38.487 0.025 0.000 1.173 59 N HN 0.025 nan 8.380 nan 0.000 0.516 60 P HA 0.186 nan 4.420 nan 0.000 0.276 60 P C -0.308 176.995 177.300 0.004 0.000 1.235 60 P CA -0.121 62.984 63.100 0.009 0.000 0.772 60 P CB 1.520 33.220 31.700 -0.001 0.000 0.871 61 Q N 1.286 121.086 119.800 0.001 0.000 2.211 61 Q HA 0.360 4.701 4.340 0.001 0.000 0.231 61 Q C -0.803 175.193 176.000 -0.007 0.000 0.865 61 Q CA -0.102 55.701 55.803 -0.000 0.000 0.997 61 Q CB 0.075 28.814 28.738 0.001 0.000 1.101 61 Q HN 0.233 nan 8.270 nan 0.000 0.468 62 V N 0.489 120.395 119.914 -0.013 0.000 2.850 62 V HA 0.088 4.209 4.120 0.001 0.000 0.276 62 V C -1.135 174.942 176.094 -0.029 0.000 1.467 62 V CA -0.794 61.496 62.300 -0.018 0.000 0.926 62 V CB 2.071 33.871 31.823 -0.038 0.000 1.131 62 V HN 0.170 nan 8.190 nan 0.000 0.453 63 E N 3.577 123.770 120.200 -0.012 0.000 2.001 63 E HA 0.282 4.633 4.350 0.001 0.000 0.279 63 E C 0.817 177.402 176.600 -0.024 0.000 1.045 63 E CA -0.216 56.173 56.400 -0.018 0.000 0.833 63 E CB 1.405 31.104 29.700 -0.002 0.000 1.077 63 E HN 0.682 nan 8.360 nan 0.000 0.397 64 L N 3.200 124.375 121.223 -0.080 0.000 2.341 64 L HA 0.206 4.547 4.340 0.001 0.000 0.214 64 L C 0.825 177.645 176.870 -0.084 0.000 1.115 64 L CA 1.038 55.800 54.840 -0.129 0.000 0.820 64 L CB -0.016 41.849 42.059 -0.323 0.000 0.944 64 L HN 0.713 nan 8.230 nan 0.000 0.452 65 G N 0.525 109.291 108.800 -0.056 0.000 2.782 65 G HA2 -0.248 3.713 3.960 0.001 0.000 0.228 65 G HA3 -0.248 3.713 3.960 0.001 0.000 0.228 65 G C -2.454 172.430 174.900 -0.027 0.000 1.372 65 G CA -0.322 44.763 45.100 -0.025 0.000 0.862 65 G HN 0.302 nan 8.290 nan 0.000 0.547 66 P HA 0.460 nan 4.420 nan 0.000 0.265 66 P C -0.453 176.866 177.300 0.032 0.000 1.193 66 P CA 0.101 63.212 63.100 0.018 0.000 0.765 66 P CB 1.553 33.269 31.700 0.026 0.000 0.823 67 V N 2.768 122.717 119.914 0.059 0.000 3.087 67 V HA 0.491 4.612 4.120 0.001 0.000 0.306 67 V C -0.877 175.307 176.094 0.150 0.000 1.187 67 V CA -0.317 62.056 62.300 0.121 0.000 0.999 67 V CB 2.659 34.567 31.823 0.142 0.000 1.049 67 V HN 0.895 nan 8.190 nan 0.000 0.431 68 D N 0.961 121.462 120.400 0.168 0.000 2.825 68 D HA 0.215 4.856 4.640 0.001 0.000 0.327 68 D C 0.140 176.520 176.300 0.133 0.000 1.277 68 D CA 0.001 54.081 54.000 0.133 0.000 0.950 68 D CB 1.464 42.317 40.800 0.088 0.000 1.438 68 D HN 0.269 nan 8.370 nan 0.000 0.526 69 T N -0.886 113.727 114.554 0.098 0.000 3.252 69 T HA 0.131 4.482 4.350 0.001 0.000 0.250 69 T C 0.787 175.544 174.700 0.096 0.000 1.123 69 T CA 0.604 62.763 62.100 0.099 0.000 1.006 69 T CB -0.589 68.328 68.868 0.081 0.000 0.992 69 T HN 0.331 nan 8.240 nan 0.000 0.547 70 S N 0.290 116.045 115.700 0.091 0.000 2.503 70 S HA 0.123 4.594 4.470 0.001 0.000 0.217 70 S C 1.189 175.845 174.600 0.093 0.000 0.999 70 S CA -0.136 58.111 58.200 0.078 0.000 0.914 70 S CB -0.164 63.074 63.200 0.063 0.000 0.782 70 S HN 0.864 nan 8.310 nan 0.000 0.520 71 C N 1.249 120.620 119.300 0.118 0.000 2.328 71 C HA 0.913 5.374 4.460 0.001 0.000 0.378 71 C C 0.674 175.746 174.990 0.137 0.000 1.249 71 C CA -1.705 57.395 59.018 0.137 0.000 2.204 71 C CB -0.035 27.814 27.740 0.180 0.000 2.218 71 C HN 0.360 nan 8.230 nan 0.000 0.564 72 A N 1.541 124.454 122.820 0.156 0.000 2.444 72 A HA 0.565 4.886 4.320 0.001 0.000 0.273 72 A C -0.329 177.328 177.584 0.122 0.000 1.136 72 A CA 0.005 52.155 52.037 0.189 0.000 0.799 72 A CB -0.795 18.336 19.000 0.218 0.000 1.081 72 A HN 1.638 nan 8.150 nan 0.000 0.509 73 L N 1.761 122.999 121.223 0.025 0.000 2.469 73 L HA 0.970 5.311 4.340 0.001 0.000 0.256 73 L C -0.721 175.968 176.870 -0.302 0.000 1.006 73 L CA -0.845 53.875 54.840 -0.200 0.000 0.832 73 L CB 1.630 43.516 42.059 -0.288 0.000 1.421 73 L HN 0.793 nan 8.230 nan 0.000 0.410 74 I N -0.668 119.675 120.570 -0.378 0.000 3.006 74 I HA 0.792 4.963 4.170 0.001 0.000 0.306 74 I C -2.027 173.952 176.117 -0.230 0.000 1.250 74 I CA -1.069 59.987 61.300 -0.408 0.000 0.996 74 I CB 2.387 39.973 38.000 -0.690 0.000 1.261 74 I HN 0.761 nan 8.210 nan 0.000 0.442 75 L N 3.622 124.754 121.223 -0.151 0.000 2.385 75 L HA 0.753 5.093 4.340 0.001 0.000 0.273 75 L C -1.197 175.579 176.870 -0.156 0.000 0.990 75 L CA 0.098 54.850 54.840 -0.147 0.000 0.821 75 L CB 1.665 43.616 42.059 -0.180 0.000 1.279 75 L HN 0.895 nan 8.230 nan 0.000 0.412 76 C N 2.238 121.494 119.300 -0.072 0.000 2.493 76 C HA 0.470 4.931 4.460 0.001 0.000 0.326 76 C C -0.489 174.584 174.990 0.137 0.000 1.200 76 C CA -0.848 58.163 59.018 -0.011 0.000 1.739 76 C CB 1.613 29.339 27.740 -0.023 0.000 2.300 76 C HN 0.724 nan 8.230 nan 0.000 0.500 77 D N 1.963 122.453 120.400 0.151 0.000 2.441 77 D HA 0.206 4.847 4.640 0.001 0.000 0.221 77 D C 0.962 177.291 176.300 0.049 0.000 1.156 77 D CA -0.001 54.122 54.000 0.205 0.000 0.896 77 D CB 0.596 41.519 40.800 0.205 0.000 1.028 77 D HN 0.503 nan 8.370 nan 0.000 0.509 78 L N 2.760 123.976 121.223 -0.011 0.000 2.261 78 L HA -0.121 4.220 4.340 0.001 0.000 0.216 78 L C 1.826 178.671 176.870 -0.042 0.000 1.114 78 L CA 1.009 55.828 54.840 -0.036 0.000 0.777 78 L CB -0.062 41.963 42.059 -0.057 0.000 0.910 78 L HN 0.172 nan 8.230 nan 0.000 0.440 79 K N -0.431 119.929 120.400 -0.066 0.000 2.500 79 K HA 0.155 4.476 4.320 0.001 0.000 0.206 79 K C 0.042 176.634 176.600 -0.014 0.000 1.034 79 K CA -0.052 56.206 56.287 -0.047 0.000 1.179 79 K CB 0.349 32.802 32.500 -0.078 0.000 0.884 79 K HN 0.309 nan 8.250 nan 0.000 0.493 80 Q N 0.513 120.315 119.800 0.004 0.000 2.416 80 Q HA 0.231 4.572 4.340 0.001 0.000 0.279 80 Q C -0.951 175.056 176.000 0.013 0.000 1.101 80 Q CA -0.989 54.825 55.803 0.018 0.000 0.830 80 Q CB 2.061 30.823 28.738 0.041 0.000 1.402 80 Q HN -0.083 nan 8.270 nan 0.000 0.445 81 K N 1.388 121.796 120.400 0.013 0.000 2.430 81 K HA -0.134 4.187 4.320 0.001 0.000 0.280 81 K C -0.484 176.123 176.600 0.011 0.000 1.063 81 K CA 0.746 57.039 56.287 0.010 0.000 1.071 81 K CB -0.009 32.497 32.500 0.010 0.000 0.899 81 K HN 0.595 nan 8.250 nan 0.000 0.473 82 D N 3.133 123.538 120.400 0.008 0.000 2.981 82 D HA -0.173 4.468 4.640 0.001 0.000 0.223 82 D C -1.044 175.263 176.300 0.012 0.000 1.151 82 D CA 1.630 55.636 54.000 0.010 0.000 0.827 82 D CB -1.542 39.266 40.800 0.013 0.000 1.101 82 D HN 0.883 nan 8.370 nan 0.000 0.426 83 T N -1.102 113.457 114.554 0.009 0.000 3.433 83 T HA -0.189 4.162 4.350 0.001 0.000 0.412 83 T C -2.213 172.494 174.700 0.012 0.000 0.768 83 T CA 0.706 62.812 62.100 0.010 0.000 2.077 83 T CB -0.928 67.941 68.868 0.001 0.000 1.700 83 T HN 0.398 nan 8.240 nan 0.000 0.666 84 P HA 0.361 nan 4.420 nan 0.000 0.275 84 P C 0.551 177.844 177.300 -0.012 0.000 1.227 84 P CA -0.618 62.487 63.100 0.007 0.000 0.781 84 P CB 0.738 32.445 31.700 0.011 0.000 0.906 85 I N 2.696 123.246 120.570 -0.033 0.000 2.683 85 I HA -0.054 4.117 4.170 0.001 0.000 0.286 85 I C 1.741 177.794 176.117 -0.106 0.000 1.175 85 I CA 0.306 61.553 61.300 -0.089 0.000 1.429 85 I CB 0.835 38.774 38.000 -0.101 0.000 1.371 85 I HN 0.171 nan 8.210 nan 0.000 0.569 86 V N 7.254 127.061 119.914 -0.179 0.000 3.604 86 V HA 0.150 4.271 4.120 0.001 0.000 0.277 86 V C -0.678 175.230 176.094 -0.310 0.000 1.399 86 V CA 0.126 62.263 62.300 -0.271 0.000 1.034 86 V CB 0.369 31.918 31.823 -0.456 0.000 0.824 86 V HN 0.696 nan 8.190 nan 0.000 0.439 87 Y N -0.289 119.781 120.300 -0.383 0.000 2.521 87 Y HA 0.688 5.239 4.550 0.002 0.000 0.332 87 Y C -0.915 174.829 175.900 -0.260 0.000 1.121 87 Y CA -0.464 57.456 58.100 -0.299 0.000 1.037 87 Y CB 1.433 39.686 38.460 -0.345 0.000 1.330 87 Y HN -0.072 nan 8.280 nan 0.000 0.452 88 A N 3.675 125.817 122.820 -1.130 0.000 2.398 88 A HA 0.662 4.983 4.320 0.001 0.000 0.301 88 A C -0.785 176.198 177.584 -1.002 0.000 1.041 88 A CA -0.245 51.250 52.037 -0.902 0.000 0.711 88 A CB 0.940 19.699 19.000 -0.401 0.000 1.240 88 A HN 1.182 nan 8.150 nan 0.000 0.420 89 S N 1.692 117.021 115.700 -0.617 0.000 2.603 89 S HA 0.268 4.739 4.470 0.001 0.000 0.268 89 S C 1.044 175.632 174.600 -0.019 0.000 1.317 89 S CA 0.344 58.413 58.200 -0.220 0.000 1.012 89 S CB 0.877 64.094 63.200 0.028 0.000 0.926 89 S HN 0.841 nan 8.310 nan 0.000 0.539 90 E N 2.284 122.503 120.200 0.031 0.000 2.160 90 E HA -0.185 4.166 4.350 0.001 0.000 0.195 90 E C 1.876 178.548 176.600 0.119 0.000 0.991 90 E CA 1.667 58.108 56.400 0.068 0.000 0.810 90 E CB -1.360 28.368 29.700 0.047 0.000 0.742 90 E HN 0.786 nan 8.360 nan 0.000 0.466 91 A N 0.833 123.728 122.820 0.125 0.000 1.930 91 A HA -0.057 4.264 4.320 0.001 0.000 0.217 91 A C 2.086 179.783 177.584 0.188 0.000 1.175 91 A CA 1.224 53.358 52.037 0.162 0.000 0.627 91 A CB -0.940 18.141 19.000 0.135 0.000 0.815 91 A HN 0.316 nan 8.150 nan 0.000 0.443 92 F N 0.670 120.637 119.950 0.030 0.000 2.134 92 F HA -0.121 4.406 4.527 0.001 0.000 0.299 92 F C 1.859 177.691 175.800 0.053 0.000 1.097 92 F CA 1.643 59.655 58.000 0.019 0.000 1.264 92 F CB -0.209 38.772 39.000 -0.032 0.000 1.001 92 F HN 0.139 nan 8.300 nan 0.000 0.479 93 L N -0.797 120.549 121.223 0.204 0.000 1.994 93 L HA -0.261 4.080 4.340 0.001 0.000 0.208 93 L C 2.457 179.351 176.870 0.041 0.000 1.071 93 L CA 2.028 56.944 54.840 0.127 0.000 0.745 93 L CB -1.220 40.941 42.059 0.171 0.000 0.892 93 L HN 0.279 nan 8.230 nan 0.000 0.431 94 Y N 0.266 120.543 120.300 -0.039 0.000 2.165 94 Y HA -0.362 4.189 4.550 0.002 0.000 0.286 94 Y C 2.763 178.587 175.900 -0.126 0.000 1.155 94 Y CA 1.921 59.982 58.100 -0.064 0.000 1.164 94 Y CB -0.019 38.416 38.460 -0.042 0.000 0.978 94 Y HN 0.087 nan 8.280 nan 0.000 0.513 95 M N -0.039 119.413 119.600 -0.247 0.000 2.066 95 M HA -0.233 4.248 4.480 0.001 0.000 0.259 95 M C 2.365 178.384 176.300 -0.468 0.000 1.074 95 M CA 2.864 57.907 55.300 -0.430 0.000 1.114 95 M CB -0.584 31.815 32.600 -0.334 0.000 1.306 95 M HN 0.452 nan 8.290 nan 0.000 0.411 96 T N -2.597 111.708 114.554 -0.415 0.000 2.881 96 T HA 0.075 4.425 4.350 0.001 0.000 0.270 96 T C 1.556 176.175 174.700 -0.134 0.000 1.068 96 T CA 1.484 63.457 62.100 -0.212 0.000 1.131 96 T CB -0.688 68.067 68.868 -0.188 0.000 0.871 96 T HN 0.840 nan 8.240 nan 0.000 0.479 97 G N -0.189 108.497 108.800 -0.190 0.000 2.195 97 G HA2 -0.217 3.744 3.960 0.001 0.000 0.246 97 G HA3 -0.217 3.744 3.960 0.001 0.000 0.246 97 G C -0.023 174.747 174.900 -0.217 0.000 0.984 97 G CA 0.118 45.082 45.100 -0.227 0.000 0.633 97 G HN 0.635 nan 8.290 nan 0.000 0.525 98 Y N 1.526 121.824 120.300 -0.003 0.000 2.392 98 Y HA 0.606 5.157 4.550 0.001 0.000 0.323 98 Y C 1.152 177.082 175.900 0.050 0.000 1.291 98 Y CA 0.101 58.232 58.100 0.051 0.000 1.345 98 Y CB 1.357 39.899 38.460 0.135 0.000 1.320 98 Y HN 0.407 nan 8.280 nan 0.000 0.518 99 S N -0.597 115.242 115.700 0.231 0.000 2.689 99 S HA 0.323 4.794 4.470 0.001 0.000 0.306 99 S C 0.514 175.188 174.600 0.122 0.000 1.104 99 S CA -0.904 57.379 58.200 0.139 0.000 0.973 99 S CB 1.399 64.651 63.200 0.087 0.000 1.121 99 S HN 0.700 nan 8.310 nan 0.000 0.523 100 N N 0.978 119.725 118.700 0.080 0.000 2.061 100 N HA -0.162 4.579 4.740 0.001 0.000 0.193 100 N C 1.993 177.517 175.510 0.022 0.000 1.030 100 N CA 1.764 54.840 53.050 0.043 0.000 0.856 100 N CB -0.945 37.558 38.487 0.025 0.000 1.023 100 N HN 0.828 nan 8.380 nan 0.000 0.424 101 A N 1.324 124.159 122.820 0.026 0.000 1.940 101 A HA -0.182 4.139 4.320 0.001 0.000 0.219 101 A C 2.043 179.620 177.584 -0.012 0.000 1.176 101 A CA 1.565 53.608 52.037 0.009 0.000 0.631 101 A CB -0.428 18.582 19.000 0.017 0.000 0.814 101 A HN 0.448 nan 8.150 nan 0.000 0.446 102 E N -0.359 119.844 120.200 0.004 0.000 2.112 102 E HA -0.082 4.269 4.350 0.001 0.000 0.190 102 E C 2.070 178.552 176.600 -0.198 0.000 0.979 102 E CA 1.379 57.752 56.400 -0.046 0.000 0.814 102 E CB -0.304 29.453 29.700 0.095 0.000 0.762 102 E HN 0.659 nan 8.360 nan 0.000 0.460 103 V N -0.397 119.445 119.914 -0.120 0.000 2.426 103 V HA 0.038 4.159 4.120 0.001 0.000 0.242 103 V C 1.211 177.233 176.094 -0.120 0.000 1.036 103 V CA 0.231 62.436 62.300 -0.159 0.000 1.044 103 V CB -0.675 31.208 31.823 0.100 0.000 0.688 103 V HN 0.036 nan 8.190 nan 0.000 0.462 104 L N 2.261 123.441 121.223 -0.072 0.000 2.559 104 L HA 0.390 4.731 4.340 0.001 0.000 0.282 104 L C 1.610 178.445 176.870 -0.059 0.000 1.232 104 L CA 1.256 56.059 54.840 -0.062 0.000 0.885 104 L CB -0.222 41.816 42.059 -0.034 0.000 1.131 104 L HN 0.674 nan 8.230 nan 0.000 0.498 105 G N 2.461 111.234 108.800 -0.044 0.000 2.199 105 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 105 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 105 G C 0.413 175.290 174.900 -0.037 0.000 0.982 105 G CA -0.106 44.977 45.100 -0.029 0.000 0.632 105 G HN 0.598 nan 8.290 nan 0.000 0.529 106 R N -0.101 120.362 120.500 -0.061 0.000 2.758 106 R HA 0.521 4.862 4.340 0.001 0.000 0.265 106 R C -0.174 176.143 176.300 0.028 0.000 1.016 106 R CA -0.672 55.396 56.100 -0.053 0.000 1.040 106 R CB 0.667 30.856 30.300 -0.185 0.000 1.152 106 R HN 0.193 nan 8.270 nan 0.000 0.503 107 N N -0.347 118.397 118.700 0.072 0.000 2.514 107 N HA -0.003 4.738 4.740 0.001 0.000 0.277 107 N C 0.595 176.249 175.510 0.239 0.000 1.126 107 N CA -0.179 52.933 53.050 0.104 0.000 0.978 107 N CB 0.980 39.512 38.487 0.074 0.000 1.106 107 N HN 0.530 nan 8.380 nan 0.000 0.461 108 C N 3.951 123.354 119.300 0.172 0.000 2.485 108 C HA 0.016 4.477 4.460 0.001 0.000 0.283 108 C C 2.281 177.226 174.990 -0.075 0.000 1.478 108 C CA 0.253 59.349 59.018 0.130 0.000 1.741 108 C CB -1.892 25.858 27.740 0.017 0.000 1.675 108 C HN 0.840 nan 8.230 nan 0.000 0.573 109 R N 0.568 121.090 120.500 0.036 0.000 2.285 109 R HA -0.122 4.219 4.340 0.001 0.000 0.213 109 R C 1.828 178.109 176.300 -0.032 0.000 1.068 109 R CA 1.765 57.856 56.100 -0.015 0.000 1.004 109 R CB -1.059 29.260 30.300 0.032 0.000 0.873 109 R HN 0.612 nan 8.270 nan 0.000 0.467 110 F N 0.542 120.493 119.950 0.001 0.000 2.373 110 F HA 0.013 4.540 4.527 0.001 0.000 0.300 110 F C 1.368 177.191 175.800 0.038 0.000 1.080 110 F CA 0.597 58.593 58.000 -0.007 0.000 1.417 110 F CB -0.338 38.614 39.000 -0.081 0.000 1.070 110 F HN -0.084 nan 8.300 nan 0.000 0.546 111 L N 0.148 120.952 121.223 -0.699 0.000 2.395 111 L HA -0.044 4.297 4.340 0.001 0.000 0.218 111 L C 1.800 178.662 176.870 -0.013 0.000 1.130 111 L CA 0.662 55.274 54.840 -0.379 0.000 0.826 111 L CB -0.777 41.022 42.059 -0.435 0.000 0.941 111 L HN 0.230 nan 8.230 nan 0.000 0.451 112 Q N -0.362 119.440 119.800 0.004 0.000 2.344 112 Q HA 0.056 4.397 4.340 0.001 0.000 0.212 112 Q C 0.166 176.328 176.000 0.271 0.000 0.943 112 Q CA -0.027 55.861 55.803 0.142 0.000 0.955 112 Q CB 0.243 29.018 28.738 0.062 0.000 1.000 112 Q HN 0.236 nan 8.270 nan 0.000 0.488 113 S N -1.081 114.768 115.700 0.250 0.000 2.535 113 S HA 0.303 4.774 4.470 0.001 0.000 0.272 113 S C -2.586 171.932 174.600 -0.136 0.000 1.149 113 S CA -1.345 56.847 58.200 -0.015 0.000 0.888 113 S CB 1.280 64.508 63.200 0.046 0.000 1.110 113 S HN -0.206 nan 8.310 nan 0.000 0.463 114 P HA 0.033 nan 4.420 nan 0.000 0.231 114 P C -0.330 176.928 177.300 -0.069 0.000 1.158 114 P CA 1.114 63.991 63.100 -0.371 0.000 0.763 114 P CB -0.140 31.207 31.700 -0.588 0.000 0.805 115 D N -3.934 116.468 120.400 0.004 0.000 2.620 115 D HA 0.279 4.919 4.640 0.001 0.000 0.260 115 D C 0.907 177.301 176.300 0.157 0.000 1.367 115 D CA -0.383 53.661 54.000 0.074 0.000 0.805 115 D CB -0.738 40.082 40.800 0.033 0.000 1.096 115 D HN -0.063 nan 8.370 nan 0.000 0.488 116 G N 1.375 110.322 108.800 0.246 0.000 2.321 116 G HA2 -0.288 3.673 3.960 0.001 0.000 0.287 116 G HA3 -0.288 3.673 3.960 0.001 0.000 0.287 116 G C -0.057 174.965 174.900 0.203 0.000 1.018 116 G CA 0.314 45.611 45.100 0.329 0.000 0.855 116 G HN 0.288 nan 8.290 nan 0.000 0.507 117 M N 0.106 119.788 119.600 0.136 0.000 2.018 117 M HA 0.530 5.011 4.480 0.001 0.000 0.311 117 M C -0.467 175.878 176.300 0.075 0.000 0.928 117 M CA -0.740 54.614 55.300 0.089 0.000 0.911 117 M CB 1.370 34.005 32.600 0.057 0.000 1.447 117 M HN -0.043 nan 8.290 nan 0.000 0.407 118 V N 3.838 123.800 119.914 0.079 0.000 2.612 118 V HA 0.396 4.517 4.120 0.001 0.000 0.301 118 V C -0.075 176.046 176.094 0.045 0.000 1.059 118 V CA -1.122 61.213 62.300 0.057 0.000 0.886 118 V CB 2.644 34.505 31.823 0.064 0.000 1.007 118 V HN 0.585 nan 8.190 nan 0.000 0.426 119 K N 4.325 124.741 120.400 0.027 0.000 2.270 119 K HA 0.399 4.719 4.320 0.001 0.000 0.276 119 K C -2.563 174.047 176.600 0.017 0.000 1.023 119 K CA -1.801 54.498 56.287 0.019 0.000 0.955 119 K CB 1.171 33.677 32.500 0.010 0.000 0.975 119 K HN 0.327 nan 8.250 nan 0.000 0.471 120 P HA -0.013 nan 4.420 nan 0.000 0.266 120 P C -0.373 176.931 177.300 0.007 0.000 1.195 120 P CA 0.315 63.423 63.100 0.013 0.000 0.768 120 P CB 0.340 32.047 31.700 0.011 0.000 0.838 121 K N -1.152 119.250 120.400 0.004 0.000 3.426 121 K HA -0.173 4.148 4.320 0.001 0.000 0.315 121 K C 0.335 176.933 176.600 -0.003 0.000 1.293 121 K CA 1.016 57.303 56.287 -0.000 0.000 0.955 121 K CB -2.153 30.346 32.500 -0.001 0.000 1.238 121 K HN 0.706 nan 8.250 nan 0.000 0.441 122 S N 0.138 115.837 115.700 -0.002 0.000 2.603 122 S HA 0.259 4.729 4.470 0.001 0.000 0.268 122 S C 0.334 174.926 174.600 -0.015 0.000 1.317 122 S CA -0.570 57.625 58.200 -0.009 0.000 1.012 122 S CB 1.462 64.658 63.200 -0.007 0.000 0.926 122 S HN 0.122 nan 8.310 nan 0.000 0.539 123 T N 3.260 117.799 114.554 -0.025 0.000 2.782 123 T HA 0.305 4.656 4.350 0.001 0.000 0.298 123 T C 0.170 174.839 174.700 -0.051 0.000 0.944 123 T CA -0.433 61.647 62.100 -0.033 0.000 1.001 123 T CB -0.191 68.655 68.868 -0.037 0.000 0.932 123 T HN 0.487 nan 8.240 nan 0.000 0.524 124 R N 2.356 122.832 120.500 -0.040 0.000 2.619 124 R HA 0.058 4.399 4.340 0.001 0.000 0.268 124 R C 1.187 177.409 176.300 -0.130 0.000 0.990 124 R CA 0.141 56.209 56.100 -0.052 0.000 1.092 124 R CB 0.200 30.498 30.300 -0.003 0.000 0.935 124 R HN 0.295 nan 8.270 nan 0.000 0.415 125 K N 1.386 121.631 120.400 -0.259 0.000 2.379 125 K HA 0.115 4.436 4.320 0.001 0.000 0.194 125 K C -0.125 176.001 176.600 -0.790 0.000 1.031 125 K CA 0.773 56.717 56.287 -0.572 0.000 1.037 125 K CB 0.484 32.488 32.500 -0.826 0.000 0.824 125 K HN 0.609 nan 8.250 nan 0.000 0.516 126 Y N -1.472 118.858 120.300 0.049 0.000 2.830 126 Y HA 0.302 4.853 4.550 0.001 0.000 0.255 126 Y C -0.692 175.275 175.900 0.111 0.000 1.130 126 Y CA -0.826 57.339 58.100 0.108 0.000 1.217 126 Y CB 1.259 39.847 38.460 0.214 0.000 1.296 126 Y HN -0.370 nan 8.280 nan 0.000 0.571 127 V N 1.007 121.007 119.914 0.143 0.000 2.567 127 V HA 0.163 4.283 4.120 0.001 0.000 0.298 127 V C -0.785 175.330 176.094 0.035 0.000 1.047 127 V CA -1.328 61.023 62.300 0.086 0.000 0.880 127 V CB 1.566 33.435 31.823 0.076 0.000 1.009 127 V HN 0.335 nan 8.190 nan 0.000 0.429 128 D N 3.489 123.904 120.400 0.024 0.000 2.531 128 D HA -0.032 4.609 4.640 0.001 0.000 0.239 128 D C 1.486 177.788 176.300 0.004 0.000 1.144 128 D CA 0.747 54.753 54.000 0.010 0.000 0.869 128 D CB 1.356 42.161 40.800 0.009 0.000 1.160 128 D HN 0.625 nan 8.370 nan 0.000 0.484 129 S N 3.107 118.806 115.700 -0.002 0.000 2.370 129 S HA -0.355 4.116 4.470 0.001 0.000 0.226 129 S C 1.739 176.337 174.600 -0.003 0.000 1.033 129 S CA 1.213 59.410 58.200 -0.005 0.000 1.011 129 S CB -0.765 62.429 63.200 -0.009 0.000 0.852 129 S HN 0.726 nan 8.310 nan 0.000 0.457 130 N N 1.363 120.062 118.700 -0.002 0.000 2.036 130 N HA -0.185 4.556 4.740 0.001 0.000 0.195 130 N C 1.591 177.101 175.510 -0.001 0.000 1.037 130 N CA 2.299 55.348 53.050 -0.001 0.000 0.855 130 N CB -0.793 37.694 38.487 0.000 0.000 1.033 130 N HN 0.523 nan 8.380 nan 0.000 0.423 131 T N 1.880 116.434 114.554 -0.000 0.000 2.665 131 T HA -0.095 4.256 4.350 0.001 0.000 0.268 131 T C 2.010 176.707 174.700 -0.005 0.000 1.035 131 T CA 1.450 63.550 62.100 -0.001 0.000 1.151 131 T CB -0.241 68.626 68.868 -0.001 0.000 0.862 131 T HN 0.303 nan 8.240 nan 0.000 0.438 132 I N 1.882 122.450 120.570 -0.005 0.000 2.423 132 I HA -0.197 3.974 4.170 0.001 0.000 0.254 132 I C 2.186 178.299 176.117 -0.007 0.000 1.151 132 I CA 0.859 62.155 61.300 -0.006 0.000 1.421 132 I CB -0.505 37.493 38.000 -0.003 0.000 1.079 132 I HN 0.277 nan 8.210 nan 0.000 0.431 133 N N 0.447 119.143 118.700 -0.006 0.000 2.173 133 N HA -0.100 4.640 4.740 0.001 0.000 0.184 133 N C 1.839 177.344 175.510 -0.008 0.000 1.025 133 N CA 1.608 54.654 53.050 -0.006 0.000 0.852 133 N CB -0.890 37.594 38.487 -0.005 0.000 0.998 133 N HN 0.262 nan 8.380 nan 0.000 0.427 134 T N 2.485 117.035 114.554 -0.007 0.000 2.635 134 T HA -0.126 4.225 4.350 0.001 0.000 0.267 134 T C 2.131 176.823 174.700 -0.013 0.000 1.040 134 T CA 1.341 63.436 62.100 -0.008 0.000 1.156 134 T CB -0.216 68.649 68.868 -0.005 0.000 0.863 134 T HN 0.184 nan 8.240 nan 0.000 0.430 135 M N 0.759 120.350 119.600 -0.014 0.000 2.065 135 M HA -0.163 4.318 4.480 0.001 0.000 0.259 135 M C 2.609 178.898 176.300 -0.020 0.000 1.071 135 M CA 2.048 57.337 55.300 -0.019 0.000 1.109 135 M CB -0.510 32.079 32.600 -0.018 0.000 1.313 135 M HN 0.274 nan 8.290 nan 0.000 0.408 136 R N 0.808 121.299 120.500 -0.015 0.000 2.096 136 R HA -0.134 4.207 4.340 0.001 0.000 0.235 136 R C 1.824 178.114 176.300 -0.016 0.000 1.127 136 R CA 1.580 57.672 56.100 -0.014 0.000 0.968 136 R CB -0.409 29.885 30.300 -0.009 0.000 0.861 136 R HN 0.322 nan 8.270 nan 0.000 0.440 137 K N 0.525 120.916 120.400 -0.015 0.000 2.062 137 K HA 0.023 4.344 4.320 0.001 0.000 0.205 137 K C 2.356 178.943 176.600 -0.021 0.000 1.051 137 K CA 1.160 57.438 56.287 -0.015 0.000 0.941 137 K CB -0.173 32.321 32.500 -0.011 0.000 0.719 137 K HN 0.303 nan 8.250 nan 0.000 0.440 138 A N 2.013 124.818 122.820 -0.025 0.000 1.908 138 A HA -0.175 4.146 4.320 0.001 0.000 0.218 138 A C 2.098 179.652 177.584 -0.050 0.000 1.181 138 A CA 1.331 53.347 52.037 -0.035 0.000 0.627 138 A CB -0.486 18.492 19.000 -0.036 0.000 0.818 138 A HN 0.097 nan 8.150 nan 0.000 0.445 139 I N 0.599 121.141 120.570 -0.046 0.000 2.179 139 I HA -0.205 3.966 4.170 0.001 0.000 0.242 139 I C 1.776 177.862 176.117 -0.051 0.000 1.088 139 I CA 1.667 62.934 61.300 -0.056 0.000 1.357 139 I CB -1.687 36.288 38.000 -0.041 0.000 1.051 139 I HN 0.271 nan 8.210 nan 0.000 0.409 140 D N 0.482 120.862 120.400 -0.034 0.000 2.149 140 D HA -0.154 4.486 4.640 0.001 0.000 0.198 140 D C 1.955 178.242 176.300 -0.022 0.000 0.990 140 D CA 0.973 54.959 54.000 -0.024 0.000 0.839 140 D CB -0.133 40.658 40.800 -0.015 0.000 0.948 140 D HN 0.098 nan 8.370 nan 0.000 0.460 141 R N 0.876 121.360 120.500 -0.027 0.000 2.515 141 R HA 0.094 4.435 4.340 0.001 0.000 0.294 141 R C -0.269 176.008 176.300 -0.038 0.000 1.021 141 R CA -0.227 55.863 56.100 -0.017 0.000 1.081 141 R CB -0.463 29.831 30.300 -0.009 0.000 1.263 141 R HN 0.091 nan 8.270 nan 0.000 0.557 142 N N 0.320 118.967 118.700 -0.089 0.000 2.707 142 N HA -0.211 4.530 4.740 0.001 0.000 0.253 142 N C -0.660 174.728 175.510 -0.203 0.000 0.998 142 N CA 1.176 54.095 53.050 -0.218 0.000 0.751 142 N CB -0.964 37.359 38.487 -0.274 0.000 0.920 142 N HN 0.268 nan 8.380 nan 0.000 0.539 143 A N 0.370 123.118 122.820 -0.120 0.000 2.292 143 A HA 0.415 4.736 4.320 0.001 0.000 0.319 143 A C 0.592 178.123 177.584 -0.088 0.000 1.206 143 A CA -0.705 51.284 52.037 -0.081 0.000 0.835 143 A CB 0.939 19.914 19.000 -0.041 0.000 1.164 143 A HN 0.335 nan 8.150 nan 0.000 0.505 144 E N 1.916 122.070 120.200 -0.077 0.000 2.373 144 E HA 0.415 4.766 4.350 0.001 0.000 0.267 144 E C -1.001 175.571 176.600 -0.046 0.000 1.032 144 E CA -0.196 56.165 56.400 -0.064 0.000 0.889 144 E CB 0.965 30.634 29.700 -0.051 0.000 0.984 144 E HN 0.536 nan 8.360 nan 0.000 0.425 145 V N 2.749 122.636 119.914 -0.045 0.000 3.147 145 V HA 0.379 4.500 4.120 0.001 0.000 0.306 145 V C -1.773 174.290 176.094 -0.051 0.000 1.209 145 V CA -0.550 61.727 62.300 -0.037 0.000 1.023 145 V CB 2.287 34.091 31.823 -0.032 0.000 1.059 145 V HN 0.936 nan 8.190 nan 0.000 0.435 146 Q N 2.666 122.441 119.800 -0.043 0.000 2.289 146 Q HA 0.794 5.135 4.340 0.001 0.000 0.270 146 Q C -2.252 173.740 176.000 -0.012 0.000 1.038 146 Q CA -0.315 55.443 55.803 -0.075 0.000 0.812 146 Q CB 2.377 31.071 28.738 -0.073 0.000 1.300 146 Q HN 0.809 nan 8.270 nan 0.000 0.427 147 V N 2.426 122.327 119.914 -0.020 0.000 3.226 147 V HA 0.487 4.608 4.120 0.001 0.000 0.304 147 V C -1.832 174.326 176.094 0.107 0.000 1.336 147 V CA -0.489 61.842 62.300 0.053 0.000 1.066 147 V CB 2.793 34.626 31.823 0.018 0.000 1.087 147 V HN 0.913 nan 8.190 nan 0.000 0.451 148 E N 1.207 121.474 120.200 0.110 0.000 2.114 148 E HA 0.581 4.932 4.350 0.001 0.000 0.266 148 E C -1.524 175.092 176.600 0.028 0.000 0.896 148 E CA -0.236 56.231 56.400 0.111 0.000 0.750 148 E CB 2.126 31.888 29.700 0.104 0.000 1.121 148 E HN 0.450 nan 8.360 nan 0.000 0.413 149 V N 3.923 123.830 119.914 -0.012 0.000 2.656 149 V HA 0.314 4.435 4.120 0.001 0.000 0.307 149 V C -0.579 175.406 176.094 -0.182 0.000 1.051 149 V CA -0.752 61.505 62.300 -0.072 0.000 0.893 149 V CB 2.033 33.817 31.823 -0.066 0.000 0.999 149 V HN 0.400 nan 8.190 nan 0.000 0.426 150 V N 7.429 127.223 119.914 -0.200 0.000 2.521 150 V HA 0.298 4.419 4.120 0.001 0.000 0.286 150 V C 0.435 176.210 176.094 -0.533 0.000 1.034 150 V CA 0.379 62.454 62.300 -0.375 0.000 1.045 150 V CB 0.188 31.866 31.823 -0.243 0.000 0.974 150 V HN 0.998 nan 8.190 nan 0.000 0.480 151 N N 3.040 121.147 118.700 -0.987 0.000 2.509 151 N HA 0.727 5.468 4.740 0.001 0.000 0.280 151 N C -1.657 173.084 175.510 -1.280 0.000 1.306 151 N CA -0.700 51.777 53.050 -0.955 0.000 0.782 151 N CB 2.274 40.188 38.487 -0.955 0.000 1.493 151 N HN 0.429 nan 8.380 nan 0.000 0.498 152 F N 0.761 120.558 119.950 -0.255 0.000 2.565 152 F HA 0.455 4.983 4.527 0.002 0.000 0.313 152 F C 0.226 176.160 175.800 0.222 0.000 1.091 152 F CA -0.829 57.172 58.000 0.002 0.000 0.915 152 F CB 1.509 40.502 39.000 -0.011 0.000 1.208 152 F HN 0.093 nan 8.300 nan 0.000 0.453 153 K N 1.140 121.781 120.400 0.400 0.000 2.120 153 K HA 0.185 4.506 4.320 0.001 0.000 0.245 153 K C 1.206 177.850 176.600 0.074 0.000 1.024 153 K CA -0.647 55.771 56.287 0.218 0.000 0.906 153 K CB 0.762 33.283 32.500 0.035 0.000 1.051 153 K HN 0.611 nan 8.250 nan 0.000 0.491 154 K N 1.253 121.472 120.400 -0.301 0.000 2.107 154 K HA -0.234 4.087 4.320 0.001 0.000 0.211 154 K C 0.648 177.113 176.600 -0.225 0.000 1.049 154 K CA 2.126 58.013 56.287 -0.667 0.000 0.927 154 K CB -0.107 31.838 32.500 -0.925 0.000 0.714 154 K HN 0.626 nan 8.250 nan 0.000 0.452 155 N N -0.629 117.989 118.700 -0.136 0.000 2.920 155 N HA 0.106 4.847 4.740 0.001 0.000 0.310 155 N C 0.508 176.014 175.510 -0.007 0.000 1.384 155 N CA 0.492 53.503 53.050 -0.066 0.000 1.083 155 N CB 0.377 38.820 38.487 -0.074 0.000 1.389 155 N HN 0.393 nan 8.380 nan 0.000 0.521 156 G N 0.004 108.828 108.800 0.041 0.000 2.257 156 G HA2 -0.404 3.556 3.960 0.001 0.000 0.267 156 G HA3 -0.404 3.556 3.960 0.001 0.000 0.267 156 G C 0.037 175.044 174.900 0.179 0.000 0.984 156 G CA 0.547 45.695 45.100 0.080 0.000 0.626 156 G HN 0.685 nan 8.290 nan 0.000 0.540 157 Q N 0.948 120.825 119.800 0.129 0.000 2.247 157 Q HA 0.277 4.618 4.340 0.001 0.000 0.288 157 Q C 0.908 177.029 176.000 0.202 0.000 1.079 157 Q CA -0.126 55.752 55.803 0.124 0.000 0.932 157 Q CB 0.280 29.046 28.738 0.047 0.000 1.133 157 Q HN 0.583 nan 8.270 nan 0.000 0.377 158 R N 3.657 124.232 120.500 0.125 0.000 2.560 158 R HA 0.481 4.822 4.340 0.001 0.000 0.270 158 R C -0.995 175.300 176.300 -0.010 0.000 1.074 158 R CA -0.129 55.888 56.100 -0.138 0.000 1.140 158 R CB 0.536 30.748 30.300 -0.146 0.000 1.073 158 R HN 0.608 nan 8.270 nan 0.000 0.527 159 F N -0.854 118.884 119.950 -0.353 0.000 2.746 159 F HA 0.319 4.847 4.527 0.001 0.000 0.311 159 F C -2.000 173.671 175.800 -0.214 0.000 1.135 159 F CA -1.279 56.590 58.000 -0.218 0.000 0.954 159 F CB 0.647 39.551 39.000 -0.159 0.000 1.276 159 F HN 0.105 nan 8.300 nan 0.000 0.440 160 V N 2.401 122.316 119.914 0.001 0.000 2.465 160 V HA 0.279 4.400 4.120 0.001 0.000 0.279 160 V C -0.348 175.819 176.094 0.123 0.000 1.045 160 V CA -0.451 61.811 62.300 -0.065 0.000 0.938 160 V CB 1.269 33.093 31.823 0.002 0.000 0.986 160 V HN 0.834 nan 8.190 nan 0.000 0.467 161 N N 3.510 122.210 118.700 0.000 0.000 2.469 161 N HA 0.302 5.043 4.740 0.001 0.000 0.253 161 N C -0.942 174.687 175.510 0.199 0.000 0.970 161 N CA -0.665 52.493 53.050 0.180 0.000 0.940 161 N CB 0.553 39.085 38.487 0.076 0.000 1.128 161 N HN 0.604 nan 8.380 nan 0.000 0.503 162 F N 7.057 127.063 119.950 0.093 0.000 2.509 162 F HA 0.256 4.784 4.527 0.001 0.000 0.350 162 F C -0.872 174.982 175.800 0.091 0.000 1.220 162 F CA -0.768 57.272 58.000 0.067 0.000 1.151 162 F CB 0.016 39.052 39.000 0.060 0.000 1.379 162 F HN 0.320 nan 8.300 nan 0.000 0.610 163 L N 5.984 127.111 121.223 -0.159 0.000 2.309 163 L HA 0.585 4.926 4.340 0.001 0.000 0.282 163 L C -0.879 175.827 176.870 -0.272 0.000 1.036 163 L CA -0.010 54.729 54.840 -0.169 0.000 0.806 163 L CB 1.569 43.610 42.059 -0.030 0.000 1.220 163 L HN 0.506 nan 8.230 nan 0.000 0.429 164 T N 6.006 120.453 114.554 -0.178 0.000 2.848 164 T HA 0.581 4.932 4.350 0.001 0.000 0.285 164 T C -0.365 174.372 174.700 0.062 0.000 0.995 164 T CA -0.357 61.665 62.100 -0.131 0.000 0.970 164 T CB 1.604 70.328 68.868 -0.241 0.000 0.976 164 T HN 0.553 nan 8.240 nan 0.000 0.441 165 M N 3.550 123.164 119.600 0.022 0.000 2.253 165 M HA 0.584 5.065 4.480 0.001 0.000 0.314 165 M C -1.057 175.261 176.300 0.030 0.000 1.019 165 M CA -0.380 54.950 55.300 0.049 0.000 0.932 165 M CB 1.774 34.370 32.600 -0.007 0.000 1.606 165 M HN 0.439 nan 8.290 nan 0.000 0.430 166 I N 5.344 125.962 120.570 0.080 0.000 2.478 166 I HA 0.425 4.595 4.170 0.001 0.000 0.287 166 I C -2.179 173.923 176.117 -0.025 0.000 1.042 166 I CA -1.977 59.340 61.300 0.029 0.000 1.067 166 I CB 2.255 40.311 38.000 0.093 0.000 1.233 166 I HN 0.405 nan 8.210 nan 0.000 0.431 167 P HA 0.092 nan 4.420 nan 0.000 0.269 167 P C -0.805 176.432 177.300 -0.106 0.000 1.209 167 P CA -0.008 62.905 63.100 -0.312 0.000 0.776 167 P CB 1.529 32.708 31.700 -0.868 0.000 0.876 168 V N 4.565 124.494 119.914 0.025 0.000 2.588 168 V HA 0.350 4.471 4.120 0.001 0.000 0.304 168 V C 0.620 176.837 176.094 0.206 0.000 1.042 168 V CA -0.825 61.535 62.300 0.100 0.000 0.877 168 V CB 1.924 33.641 31.823 -0.177 0.000 0.996 168 V HN 0.477 nan 8.190 nan 0.000 0.425 169 R N 2.737 123.353 120.500 0.194 0.000 2.357 169 R HA 0.433 4.774 4.340 0.001 0.000 0.296 169 R C -0.462 175.905 176.300 0.112 0.000 1.052 169 R CA -0.672 55.479 56.100 0.085 0.000 0.988 169 R CB 0.940 31.222 30.300 -0.030 0.000 1.025 169 R HN 0.872 nan 8.270 nan 0.000 0.469 170 D N 0.890 121.351 120.400 0.101 0.000 2.507 170 D HA -0.053 4.588 4.640 0.001 0.000 0.280 170 D C -0.212 176.177 176.300 0.148 0.000 1.219 170 D CA -0.727 53.402 54.000 0.216 0.000 1.085 170 D CB 0.269 41.178 40.800 0.182 0.000 1.134 170 D HN 0.474 nan 8.370 nan 0.000 0.583 171 E N -1.489 118.795 120.200 0.141 0.000 1.842 171 E HA 0.222 4.573 4.350 0.001 0.000 0.278 171 E C -0.476 176.148 176.600 0.040 0.000 1.171 171 E CA 0.031 56.479 56.400 0.080 0.000 1.127 171 E CB -0.745 28.996 29.700 0.067 0.000 1.100 171 E HN 0.435 nan 8.360 nan 0.000 0.456 172 T N 1.392 115.957 114.554 0.019 0.000 4.643 172 T HA 0.127 4.478 4.350 0.001 0.000 0.307 172 T C 0.881 175.562 174.700 -0.033 0.000 0.936 172 T CA 0.424 62.520 62.100 -0.007 0.000 0.626 172 T CB -0.532 68.331 68.868 -0.009 0.000 0.965 172 T HN 0.668 nan 8.240 nan 0.000 0.670 173 G N 2.344 111.122 108.800 -0.037 0.000 2.184 173 G HA2 -0.256 3.705 3.960 0.001 0.000 0.264 173 G HA3 -0.256 3.705 3.960 0.001 0.000 0.264 173 G C -0.190 174.607 174.900 -0.171 0.000 0.975 173 G CA 0.780 45.827 45.100 -0.089 0.000 0.642 173 G HN 0.922 nan 8.290 nan 0.000 0.536 174 E N 0.176 120.299 120.200 -0.128 0.000 2.216 174 E HA 0.471 4.822 4.350 0.001 0.000 0.279 174 E C -0.460 176.072 176.600 -0.112 0.000 0.997 174 E CA -1.184 55.124 56.400 -0.153 0.000 0.817 174 E CB 0.818 30.469 29.700 -0.082 0.000 1.096 174 E HN 0.366 nan 8.360 nan 0.000 0.393 175 Y N 2.478 122.745 120.300 -0.054 0.000 2.745 175 Y HA -0.061 4.490 4.550 0.001 0.000 0.335 175 Y C 1.432 177.249 175.900 -0.138 0.000 1.212 175 Y CA -0.087 57.968 58.100 -0.075 0.000 1.535 175 Y CB 0.483 38.911 38.460 -0.053 0.000 1.220 175 Y HN 0.650 nan 8.280 nan 0.000 0.531 176 R N 2.237 122.706 120.500 -0.052 0.000 2.412 176 R HA 0.216 4.557 4.340 0.001 0.000 0.212 176 R C -1.304 174.656 176.300 -0.566 0.000 0.878 176 R CA 0.435 56.310 56.100 -0.376 0.000 1.022 176 R CB 0.414 30.353 30.300 -0.602 0.000 1.265 176 R HN 0.602 nan 8.270 nan 0.000 0.620 177 Y N -1.763 118.507 120.300 -0.051 0.000 2.698 177 Y HA 0.635 5.185 4.550 0.001 0.000 0.332 177 Y C -0.562 175.263 175.900 -0.125 0.000 1.119 177 Y CA -1.210 56.829 58.100 -0.101 0.000 1.109 177 Y CB 2.052 40.407 38.460 -0.175 0.000 1.308 177 Y HN -0.165 nan 8.280 nan 0.000 0.499 178 S N 1.331 117.074 115.700 0.072 0.000 2.571 178 S HA 0.599 5.070 4.470 0.001 0.000 0.284 178 S C -1.453 173.125 174.600 -0.036 0.000 1.128 178 S CA -0.657 57.533 58.200 -0.017 0.000 0.970 178 S CB 0.805 63.982 63.200 -0.039 0.000 1.039 178 S HN 0.657 nan 8.310 nan 0.000 0.485 179 M N 4.749 124.330 119.600 -0.031 0.000 2.268 179 M HA 0.706 5.187 4.480 0.001 0.000 0.344 179 M C -0.108 176.136 176.300 -0.093 0.000 1.106 179 M CA -0.249 54.987 55.300 -0.107 0.000 1.010 179 M CB 1.254 33.794 32.600 -0.100 0.000 1.649 179 M HN 0.740 nan 8.290 nan 0.000 0.443 180 G N 4.041 112.704 108.800 -0.229 0.000 2.415 180 G HA2 0.690 4.651 3.960 0.001 0.000 0.327 180 G HA3 0.690 4.651 3.960 0.001 0.000 0.327 180 G C -1.771 172.963 174.900 -0.276 0.000 1.182 180 G CA -0.434 44.600 45.100 -0.110 0.000 0.924 180 G HN 0.620 nan 8.290 nan 0.000 0.470 181 F N 0.651 120.579 119.950 -0.036 0.000 2.403 181 F HA 0.449 4.976 4.527 0.001 0.000 0.355 181 F C 0.223 176.019 175.800 -0.008 0.000 1.119 181 F CA -0.902 57.093 58.000 -0.008 0.000 1.007 181 F CB 2.280 41.261 39.000 -0.031 0.000 1.194 181 F HN 0.206 nan 8.300 nan 0.000 0.443 182 Q N 2.629 122.549 119.800 0.200 0.000 2.256 182 Q HA 0.733 5.074 4.340 0.001 0.000 0.257 182 Q C -1.003 175.117 176.000 0.200 0.000 0.936 182 Q CA -0.296 55.626 55.803 0.199 0.000 0.903 182 Q CB 1.848 30.752 28.738 0.275 0.000 1.263 182 Q HN 0.675 nan 8.270 nan 0.000 0.440 183 C N 0.936 120.369 119.300 0.221 0.000 2.888 183 C HA 0.543 5.004 4.460 0.001 0.000 0.308 183 C C -0.065 175.068 174.990 0.238 0.000 1.213 183 C CA -1.020 58.141 59.018 0.238 0.000 1.461 183 C CB 1.659 29.622 27.740 0.371 0.000 1.934 183 C HN 0.836 nan 8.230 nan 0.000 0.474 184 E N 0.000 120.281 120.200 0.135 0.000 2.725 184 E HA 0.000 4.351 4.350 0.001 0.000 0.291 184 E CA 0.000 56.469 56.400 0.114 0.000 0.976 184 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440