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 2zne_1_A DATA FIRST_RESID 24 DATA SEQUENCE DQSFLWNVFQ RVDKDRSGVI SDTELQQALS NGTWTPFNPV TVRSIISMFD DATA SEQUENCE RENKAGVNFS EFTGVWKYIT DWQNVFRTYD RDNSGMIDKN ELKQALSGFG DATA SEQUENCE YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ GCIVLQRLTD IFRRYDTDQD DATA SEQUENCE GWIQVSYEQY LSMVFSIV 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.347 176.300 0.079 0.000 2.045 24 D CA 0.000 54.020 54.000 0.034 0.000 0.868 24 D CB 0.000 40.809 40.800 0.015 0.000 0.688 25 Q N -0.489 119.380 119.800 0.115 0.000 2.291 25 Q HA -0.097 4.215 4.340 -0.048 0.000 0.206 25 Q C 1.700 177.867 176.000 0.278 0.000 0.976 25 Q CA 1.241 57.197 55.803 0.254 0.000 0.875 25 Q CB 0.230 29.123 28.738 0.259 0.000 0.927 25 Q HN 0.250 nan 8.270 nan 0.000 0.450 26 S N 0.195 116.003 115.700 0.181 0.000 2.355 26 S HA -0.157 4.284 4.470 -0.048 0.000 0.222 26 S C 1.602 176.332 174.600 0.217 0.000 1.031 26 S CA 0.768 59.076 58.200 0.180 0.000 0.993 26 S CB -0.251 63.026 63.200 0.129 0.000 0.859 26 S HN 0.469 nan 8.310 nan 0.000 0.453 27 F N 2.558 122.542 119.950 0.057 0.000 2.069 27 F HA -0.060 4.435 4.527 -0.054 0.000 0.298 27 F C 1.870 177.715 175.800 0.076 0.000 1.113 27 F CA 1.742 59.757 58.000 0.025 0.000 1.214 27 F CB -0.681 38.291 39.000 -0.048 0.000 0.978 27 F HN 0.201 nan 8.300 nan 0.000 0.474 28 L N -0.645 120.573 121.223 -0.009 0.000 2.129 28 L HA -0.297 4.014 4.340 -0.048 0.000 0.212 28 L C 2.567 179.721 176.870 0.474 0.000 1.087 28 L CA 1.757 56.652 54.840 0.093 0.000 0.757 28 L CB -1.075 41.071 42.059 0.144 0.000 0.896 28 L HN 0.551 nan 8.230 nan 0.000 0.434 29 W N 1.713 123.136 121.300 0.205 0.000 2.381 29 W HA -0.196 4.440 4.660 -0.041 0.000 0.301 29 W C 2.056 178.555 176.519 -0.032 0.000 1.205 29 W CA 1.482 58.800 57.345 -0.045 0.000 1.285 29 W CB -0.180 29.035 29.460 -0.408 0.000 1.133 29 W HN 0.276 nan 8.180 nan 0.000 0.521 30 N N 0.256 118.801 118.700 -0.258 0.000 2.120 30 N HA -0.200 4.511 4.740 -0.048 0.000 0.188 30 N C 1.691 176.994 175.510 -0.344 0.000 1.024 30 N CA 1.760 54.590 53.050 -0.367 0.000 0.852 30 N CB -0.449 37.903 38.487 -0.225 0.000 1.003 30 N HN -0.071 nan 8.380 nan 0.000 0.424 31 V N 1.209 120.923 119.914 -0.334 0.000 2.261 31 V HA -0.249 3.842 4.120 -0.048 0.000 0.246 31 V C 1.869 177.817 176.094 -0.243 0.000 1.047 31 V CA 1.597 63.743 62.300 -0.257 0.000 1.015 31 V CB -0.728 30.996 31.823 -0.165 0.000 0.642 31 V HN 0.257 nan 8.190 nan 0.000 0.446 32 F N 0.790 120.543 119.950 -0.328 0.000 2.065 32 F HA -0.301 4.203 4.527 -0.037 0.000 0.298 32 F C 2.668 178.191 175.800 -0.462 0.000 1.112 32 F CA 2.295 60.010 58.000 -0.476 0.000 1.212 32 F CB -0.271 38.728 39.000 -0.002 0.000 0.975 32 F HN 0.151 nan 8.300 nan 0.000 0.476 33 Q N -0.311 119.288 119.800 -0.336 0.000 2.096 33 Q HA -0.279 4.032 4.340 -0.048 0.000 0.204 33 Q C 2.374 178.174 176.000 -0.332 0.000 0.982 33 Q CA 1.955 57.503 55.803 -0.424 0.000 0.850 33 Q CB -0.415 27.924 28.738 -0.665 0.000 0.901 33 Q HN 0.442 nan 8.270 nan 0.000 0.422 34 R N 0.254 120.568 120.500 -0.310 0.000 2.081 34 R HA -0.137 4.174 4.340 -0.048 0.000 0.235 34 R C 2.038 178.187 176.300 -0.252 0.000 1.131 34 R CA 1.285 57.244 56.100 -0.236 0.000 0.960 34 R CB 0.008 30.191 30.300 -0.195 0.000 0.856 34 R HN 0.108 nan 8.270 nan 0.000 0.436 35 V N 0.749 120.452 119.914 -0.353 0.000 2.488 35 V HA -0.135 3.956 4.120 -0.048 0.000 0.246 35 V C 0.876 176.724 176.094 -0.411 0.000 1.046 35 V CA 1.396 63.466 62.300 -0.383 0.000 1.053 35 V CB -0.429 31.088 31.823 -0.509 0.000 0.679 35 V HN 0.306 nan 8.190 nan 0.000 0.458 36 D N 0.452 120.533 120.400 -0.532 0.000 2.662 36 D HA 0.010 4.621 4.640 -0.048 0.000 0.228 36 D C 1.423 177.588 176.300 -0.225 0.000 1.093 36 D CA 0.306 54.051 54.000 -0.426 0.000 1.075 36 D CB -0.036 40.484 40.800 -0.466 0.000 1.122 36 D HN 0.272 nan 8.370 nan 0.000 0.475 37 K N 0.429 120.719 120.400 -0.182 0.000 2.063 37 K HA -0.169 4.122 4.320 -0.048 0.000 0.208 37 K C 1.219 177.768 176.600 -0.085 0.000 1.048 37 K CA 1.573 57.786 56.287 -0.124 0.000 0.928 37 K CB 0.096 32.536 32.500 -0.101 0.000 0.713 37 K HN 0.376 nan 8.250 nan 0.000 0.442 38 D N -0.037 120.321 120.400 -0.070 0.000 2.352 38 D HA -0.073 4.538 4.640 -0.048 0.000 0.232 38 D C -0.257 176.028 176.300 -0.025 0.000 1.055 38 D CA 0.121 54.097 54.000 -0.041 0.000 0.891 38 D CB -0.128 40.654 40.800 -0.029 0.000 0.897 38 D HN 0.015 nan 8.370 nan 0.000 0.529 39 R N -0.824 119.656 120.500 -0.034 0.000 3.516 39 R HA -0.204 4.107 4.340 -0.048 0.000 0.271 39 R C 1.094 177.422 176.300 0.045 0.000 1.098 39 R CA 0.787 56.889 56.100 0.003 0.000 0.732 39 R CB -2.487 27.813 30.300 -0.000 0.000 1.152 39 R HN 0.466 nan 8.270 nan 0.000 0.455 40 S N -1.758 113.968 115.700 0.044 0.000 2.489 40 S HA 0.092 4.533 4.470 -0.048 0.000 0.228 40 S C 1.666 176.342 174.600 0.127 0.000 0.995 40 S CA 0.800 59.041 58.200 0.067 0.000 0.934 40 S CB 0.713 63.940 63.200 0.045 0.000 0.771 40 S HN 0.976 nan 8.310 nan 0.000 0.522 41 G N -0.277 108.652 108.800 0.215 0.000 2.175 41 G HA2 -0.203 3.728 3.960 -0.048 0.000 0.244 41 G HA3 -0.203 3.728 3.960 -0.048 0.000 0.244 41 G C -0.008 175.159 174.900 0.445 0.000 0.982 41 G CA 0.036 45.338 45.100 0.337 0.000 0.641 41 G HN 0.843 nan 8.290 nan 0.000 0.527 42 V N 1.367 121.474 119.914 0.321 0.000 2.709 42 V HA 0.590 4.682 4.120 -0.048 0.000 0.308 42 V C 0.227 176.365 176.094 0.074 0.000 1.062 42 V CA -0.873 61.596 62.300 0.281 0.000 0.901 42 V CB 2.010 33.931 31.823 0.162 0.000 1.003 42 V HN 0.288 nan 8.190 nan 0.000 0.425 43 I N 4.180 124.739 120.570 -0.018 0.000 2.312 43 I HA 0.307 4.449 4.170 -0.048 0.000 0.291 43 I C 0.943 177.029 176.117 -0.051 0.000 1.031 43 I CA 0.242 61.424 61.300 -0.196 0.000 1.293 43 I CB 1.483 39.252 38.000 -0.385 0.000 1.403 43 I HN 0.812 nan 8.210 nan 0.000 0.484 44 S N 2.883 118.548 115.700 -0.058 0.000 2.661 44 S HA 0.198 4.639 4.470 -0.048 0.000 0.265 44 S C 0.609 175.202 174.600 -0.012 0.000 1.225 44 S CA -0.530 57.660 58.200 -0.016 0.000 0.986 44 S CB 1.054 64.243 63.200 -0.018 0.000 1.008 44 S HN 0.624 nan 8.310 nan 0.000 0.565 45 D N 0.433 120.838 120.400 0.008 0.000 2.144 45 D HA -0.027 4.584 4.640 -0.048 0.000 0.200 45 D C 1.907 178.211 176.300 0.007 0.000 0.978 45 D CA 1.564 55.575 54.000 0.018 0.000 0.833 45 D CB -0.621 40.197 40.800 0.031 0.000 0.961 45 D HN 0.679 nan 8.370 nan 0.000 0.470 46 T N -0.610 113.942 114.554 -0.002 0.000 2.942 46 T HA -0.077 4.244 4.350 -0.048 0.000 0.265 46 T C 1.641 176.324 174.700 -0.027 0.000 1.062 46 T CA 0.860 62.957 62.100 -0.005 0.000 1.139 46 T CB -0.144 68.723 68.868 -0.001 0.000 0.883 46 T HN 0.084 nan 8.240 nan 0.000 0.468 47 E N 0.336 120.504 120.200 -0.053 0.000 2.072 47 E HA -0.035 4.287 4.350 -0.048 0.000 0.191 47 E C 2.057 178.597 176.600 -0.100 0.000 0.985 47 E CA 1.088 57.432 56.400 -0.094 0.000 0.801 47 E CB -0.225 29.390 29.700 -0.143 0.000 0.750 47 E HN 0.324 nan 8.360 nan 0.000 0.452 48 L N 1.369 122.545 121.223 -0.079 0.000 2.093 48 L HA -0.206 4.106 4.340 -0.048 0.000 0.208 48 L C 2.385 179.210 176.870 -0.075 0.000 1.085 48 L CA 1.769 56.570 54.840 -0.066 0.000 0.755 48 L CB -0.392 41.656 42.059 -0.019 0.000 0.904 48 L HN 0.091 nan 8.230 nan 0.000 0.435 49 Q N -1.015 118.760 119.800 -0.041 0.000 2.084 49 Q HA -0.261 4.051 4.340 -0.048 0.000 0.202 49 Q C 2.099 178.093 176.000 -0.009 0.000 0.978 49 Q CA 1.966 57.763 55.803 -0.010 0.000 0.844 49 Q CB -0.107 28.663 28.738 0.053 0.000 0.898 49 Q HN 0.679 nan 8.270 nan 0.000 0.426 50 Q N -0.386 119.402 119.800 -0.020 0.000 2.124 50 Q HA -0.115 4.197 4.340 -0.048 0.000 0.202 50 Q C 1.959 177.939 176.000 -0.034 0.000 0.977 50 Q CA 1.216 57.008 55.803 -0.018 0.000 0.850 50 Q CB -0.142 28.579 28.738 -0.028 0.000 0.901 50 Q HN 0.451 nan 8.270 nan 0.000 0.429 51 A N 0.506 123.292 122.820 -0.057 0.000 2.168 51 A HA 0.038 4.330 4.320 -0.048 0.000 0.215 51 A C 0.911 178.463 177.584 -0.053 0.000 1.152 51 A CA 0.456 52.464 52.037 -0.049 0.000 0.716 51 A CB -0.077 18.893 19.000 -0.050 0.000 0.794 51 A HN 0.173 nan 8.150 nan 0.000 0.465 52 L N 0.017 121.174 121.223 -0.110 0.000 2.322 52 L HA 0.443 4.754 4.340 -0.048 0.000 0.279 52 L C 0.219 177.093 176.870 0.007 0.000 1.036 52 L CA -0.502 54.219 54.840 -0.199 0.000 0.807 52 L CB 1.896 43.492 42.059 -0.771 0.000 1.226 52 L HN 0.156 nan 8.230 nan 0.000 0.433 53 S N 1.098 116.859 115.700 0.103 0.000 2.454 53 S HA 0.275 4.717 4.470 -0.048 0.000 0.306 53 S C 0.346 175.183 174.600 0.396 0.000 1.100 53 S CA -0.843 57.466 58.200 0.181 0.000 1.087 53 S CB 1.046 64.254 63.200 0.015 0.000 1.019 53 S HN 0.716 nan 8.310 nan 0.000 0.480 54 N N 3.260 122.153 118.700 0.321 0.000 2.270 54 N HA 0.235 4.946 4.740 -0.048 0.000 0.198 54 N C 1.182 176.716 175.510 0.039 0.000 1.117 54 N CA 0.522 53.680 53.050 0.180 0.000 0.845 54 N CB 0.084 38.524 38.487 -0.079 0.000 0.980 54 N HN 1.109 nan 8.380 nan 0.000 0.486 55 G N -0.988 107.808 108.800 -0.005 0.000 2.195 55 G HA2 -0.293 3.638 3.960 -0.048 0.000 0.246 55 G HA3 -0.293 3.638 3.960 -0.048 0.000 0.246 55 G C 0.270 175.136 174.900 -0.056 0.000 0.984 55 G CA 0.666 45.736 45.100 -0.050 0.000 0.633 55 G HN 0.858 nan 8.290 nan 0.000 0.525 56 T N -4.107 110.419 114.554 -0.046 0.000 2.718 56 T HA 0.591 4.912 4.350 -0.048 0.000 0.267 56 T C 0.248 174.894 174.700 -0.091 0.000 0.957 56 T CA -0.058 62.055 62.100 0.022 0.000 1.025 56 T CB 1.214 70.148 68.868 0.109 0.000 1.355 56 T HN 0.326 nan 8.240 nan 0.000 0.572 57 W N 1.500 122.820 121.300 0.033 0.000 3.223 57 W HA 0.328 5.017 4.660 0.049 0.000 0.389 57 W C 0.769 177.307 176.519 0.032 0.000 1.118 57 W CA -0.453 56.911 57.345 0.033 0.000 1.902 57 W CB -0.191 29.284 29.460 0.025 0.000 1.094 57 W HN 0.869 nan 8.180 nan 0.000 0.666 58 T N -1.772 112.891 114.554 0.181 0.000 2.907 58 T HA 0.514 4.836 4.350 -0.048 0.000 0.284 58 T C -2.437 172.317 174.700 0.090 0.000 1.004 58 T CA -2.583 59.587 62.100 0.118 0.000 1.063 58 T CB 1.833 70.748 68.868 0.079 0.000 0.992 58 T HN -0.354 nan 8.240 nan 0.000 0.483 59 P HA 0.153 nan 4.420 nan 0.000 0.266 59 P C -0.378 176.993 177.300 0.119 0.000 1.195 59 P CA -0.513 62.650 63.100 0.104 0.000 0.768 59 P CB 0.104 31.856 31.700 0.087 0.000 0.838 60 F N 2.821 122.776 119.950 0.009 0.000 2.623 60 F HA -0.056 4.432 4.527 -0.065 0.000 0.383 60 F C 1.285 177.082 175.800 -0.005 0.000 1.077 60 F CA 0.021 58.021 58.000 -0.000 0.000 1.268 60 F CB 0.019 39.022 39.000 0.004 0.000 1.053 60 F HN 0.282 nan 8.300 nan 0.000 0.571 61 N N 8.212 126.780 118.700 -0.220 0.000 2.256 61 N HA -0.092 4.620 4.740 -0.048 0.000 0.277 61 N C -1.664 173.887 175.510 0.069 0.000 1.362 61 N CA -1.028 51.963 53.050 -0.099 0.000 0.861 61 N CB 0.617 38.975 38.487 -0.214 0.000 1.136 61 N HN 0.302 nan 8.380 nan 0.000 0.492 62 P HA -0.122 nan 4.420 nan 0.000 0.220 62 P C 1.346 178.690 177.300 0.073 0.000 1.148 62 P CA 0.635 63.788 63.100 0.088 0.000 0.803 62 P CB 0.355 32.089 31.700 0.058 0.000 0.782 63 V N 0.425 120.368 119.914 0.048 0.000 2.307 63 V HA -0.193 3.898 4.120 -0.048 0.000 0.245 63 V C 2.576 178.701 176.094 0.052 0.000 1.045 63 V CA 2.545 64.871 62.300 0.042 0.000 1.024 63 V CB -1.929 29.913 31.823 0.032 0.000 0.651 63 V HN 0.169 nan 8.190 nan 0.000 0.449 64 T N 0.152 114.735 114.554 0.048 0.000 2.720 64 T HA -0.184 4.138 4.350 -0.048 0.000 0.268 64 T C 1.960 176.757 174.700 0.162 0.000 1.037 64 T CA 1.680 63.822 62.100 0.069 0.000 1.144 64 T CB -0.301 68.576 68.868 0.014 0.000 0.864 64 T HN 0.278 nan 8.240 nan 0.000 0.444 65 V N 1.586 121.626 119.914 0.210 0.000 2.255 65 V HA -0.211 3.880 4.120 -0.048 0.000 0.247 65 V C 2.711 178.869 176.094 0.107 0.000 1.051 65 V CA 1.682 64.080 62.300 0.163 0.000 1.018 65 V CB -0.538 31.373 31.823 0.147 0.000 0.641 65 V HN 0.397 nan 8.190 nan 0.000 0.445 66 R N -0.107 120.444 120.500 0.085 0.000 2.096 66 R HA -0.114 4.197 4.340 -0.048 0.000 0.235 66 R C 2.554 178.888 176.300 0.058 0.000 1.127 66 R CA 1.646 57.784 56.100 0.063 0.000 0.968 66 R CB -0.532 29.796 30.300 0.048 0.000 0.861 66 R HN 0.513 nan 8.270 nan 0.000 0.440 67 S N 1.210 116.943 115.700 0.056 0.000 2.356 67 S HA -0.099 4.343 4.470 -0.048 0.000 0.223 67 S C 2.040 176.669 174.600 0.049 0.000 1.032 67 S CA 1.074 59.296 58.200 0.038 0.000 1.005 67 S CB -0.187 63.030 63.200 0.027 0.000 0.867 67 S HN 0.212 nan 8.310 nan 0.000 0.449 68 I N 1.483 122.116 120.570 0.106 0.000 2.179 68 I HA -0.181 3.960 4.170 -0.048 0.000 0.242 68 I C 2.030 178.269 176.117 0.204 0.000 1.088 68 I CA 0.882 62.285 61.300 0.172 0.000 1.357 68 I CB -0.398 37.739 38.000 0.227 0.000 1.051 68 I HN 0.240 nan 8.210 nan 0.000 0.409 69 I N 0.509 121.167 120.570 0.146 0.000 2.163 69 I HA -0.282 3.859 4.170 -0.048 0.000 0.243 69 I C 2.704 178.887 176.117 0.110 0.000 1.085 69 I CA 1.622 63.005 61.300 0.140 0.000 1.347 69 I CB -1.311 36.747 38.000 0.097 0.000 1.044 69 I HN 0.195 nan 8.210 nan 0.000 0.408 70 S N 0.524 116.258 115.700 0.056 0.000 2.359 70 S HA -0.247 4.195 4.470 -0.048 0.000 0.224 70 S C 2.030 176.600 174.600 -0.050 0.000 1.035 70 S CA 1.640 59.845 58.200 0.009 0.000 1.018 70 S CB -0.440 62.757 63.200 -0.005 0.000 0.876 70 S HN 0.440 nan 8.310 nan 0.000 0.448 71 M N -0.330 119.200 119.600 -0.116 0.000 2.202 71 M HA -0.098 4.353 4.480 -0.048 0.000 0.262 71 M C 0.849 176.831 176.300 -0.529 0.000 1.063 71 M CA 1.720 56.801 55.300 -0.366 0.000 1.097 71 M CB -0.070 32.202 32.600 -0.546 0.000 1.382 71 M HN 0.318 nan 8.290 nan 0.000 0.413 72 F N -1.334 118.574 119.950 -0.072 0.000 2.727 72 F HA 0.183 4.684 4.527 -0.044 0.000 0.302 72 F C 0.564 176.365 175.800 0.001 0.000 1.107 72 F CA -0.674 57.300 58.000 -0.042 0.000 1.277 72 F CB 0.092 39.069 39.000 -0.037 0.000 1.079 72 F HN -0.013 nan 8.300 nan 0.000 0.594 73 D N 1.006 121.496 120.400 0.149 0.000 2.383 73 D HA 0.089 4.701 4.640 -0.048 0.000 0.252 73 D C 0.857 177.192 176.300 0.058 0.000 1.166 73 D CA 0.423 54.488 54.000 0.109 0.000 0.879 73 D CB 0.858 41.712 40.800 0.091 0.000 1.164 73 D HN 0.114 nan 8.370 nan 0.000 0.462 74 R N 2.147 122.683 120.500 0.060 0.000 2.437 74 R HA 0.186 4.497 4.340 -0.048 0.000 0.257 74 R C 0.673 176.991 176.300 0.030 0.000 0.927 74 R CA 0.094 56.214 56.100 0.033 0.000 1.078 74 R CB 0.705 31.026 30.300 0.035 0.000 1.161 74 R HN 0.471 nan 8.270 nan 0.000 0.529 75 E N -0.055 120.169 120.200 0.040 0.000 2.562 75 E HA 0.095 4.416 4.350 -0.048 0.000 0.214 75 E C -0.670 175.950 176.600 0.032 0.000 0.979 75 E CA -0.192 56.230 56.400 0.036 0.000 1.002 75 E CB 0.467 30.194 29.700 0.045 0.000 1.048 75 E HN 0.207 nan 8.360 nan 0.000 0.488 76 N N 1.938 120.656 118.700 0.031 0.000 2.714 76 N HA -0.219 4.492 4.740 -0.048 0.000 0.253 76 N C 0.445 175.973 175.510 0.030 0.000 1.024 76 N CA 0.675 53.741 53.050 0.026 0.000 0.726 76 N CB -0.266 38.231 38.487 0.017 0.000 0.908 76 N HN 0.219 nan 8.380 nan 0.000 0.542 77 K N -0.090 120.335 120.400 0.041 0.000 2.387 77 K HA 0.489 4.780 4.320 -0.048 0.000 0.203 77 K C 0.643 177.270 176.600 0.044 0.000 1.030 77 K CA 0.329 56.642 56.287 0.043 0.000 1.099 77 K CB 0.671 33.203 32.500 0.053 0.000 0.863 77 K HN 0.340 nan 8.250 nan 0.000 0.529 78 A N 0.199 123.045 122.820 0.043 0.000 2.822 78 A HA -0.083 4.208 4.320 -0.048 0.000 0.287 78 A C 0.438 178.053 177.584 0.053 0.000 1.479 78 A CA 0.833 52.896 52.037 0.043 0.000 0.779 78 A CB -1.950 17.070 19.000 0.032 0.000 1.022 78 A HN 0.865 nan 8.150 nan 0.000 0.532 79 G N -2.617 106.226 108.800 0.072 0.000 2.523 79 G HA2 0.717 4.648 3.960 -0.048 0.000 0.291 79 G HA3 0.717 4.648 3.960 -0.048 0.000 0.291 79 G C -0.700 174.277 174.900 0.129 0.000 1.450 79 G CA 0.419 45.571 45.100 0.087 0.000 0.790 79 G HN 1.853 nan 8.290 nan 0.000 0.496 80 V N -0.685 119.328 119.914 0.166 0.000 2.555 80 V HA 0.768 4.859 4.120 -0.048 0.000 0.302 80 V C 0.088 176.396 176.094 0.358 0.000 1.038 80 V CA -1.092 61.354 62.300 0.243 0.000 0.887 80 V CB 1.076 33.067 31.823 0.280 0.000 0.991 80 V HN 1.053 nan 8.190 nan 0.000 0.434 81 N N 2.740 121.630 118.700 0.316 0.000 2.374 81 N HA 0.277 4.989 4.740 -0.048 0.000 0.284 81 N C 0.601 176.294 175.510 0.305 0.000 1.280 81 N CA -0.288 52.964 53.050 0.336 0.000 0.963 81 N CB 0.111 38.697 38.487 0.165 0.000 1.141 81 N HN 0.618 nan 8.380 nan 0.000 0.565 82 F N -0.403 119.385 119.950 -0.270 0.000 2.134 82 F HA -0.100 4.396 4.527 -0.051 0.000 0.299 82 F C 2.512 178.324 175.800 0.019 0.000 1.097 82 F CA 1.808 59.560 58.000 -0.413 0.000 1.264 82 F CB -0.682 37.941 39.000 -0.629 0.000 1.001 82 F HN 0.511 nan 8.300 nan 0.000 0.479 83 S N -0.221 115.392 115.700 -0.144 0.000 2.368 83 S HA -0.213 4.228 4.470 -0.048 0.000 0.225 83 S C 1.943 176.460 174.600 -0.138 0.000 1.030 83 S CA 1.768 59.847 58.200 -0.200 0.000 0.999 83 S CB -0.455 62.733 63.200 -0.020 0.000 0.844 83 S HN 0.637 nan 8.310 nan 0.000 0.459 84 E N -0.362 119.845 120.200 0.013 0.000 2.107 84 E HA -0.045 4.276 4.350 -0.048 0.000 0.191 84 E C 1.706 178.339 176.600 0.055 0.000 0.982 84 E CA 1.007 57.463 56.400 0.092 0.000 0.809 84 E CB -0.285 29.519 29.700 0.174 0.000 0.756 84 E HN 0.637 nan 8.360 nan 0.000 0.459 85 F N 2.113 122.057 119.950 -0.010 0.000 2.202 85 F HA -0.248 4.242 4.527 -0.062 0.000 0.301 85 F C 2.445 178.187 175.800 -0.096 0.000 1.082 85 F CA 1.923 59.932 58.000 0.015 0.000 1.313 85 F CB -0.570 38.614 39.000 0.306 0.000 1.024 85 F HN 0.006 nan 8.300 nan 0.000 0.495 86 T N -2.352 112.004 114.554 -0.330 0.000 2.788 86 T HA -0.075 4.246 4.350 -0.048 0.000 0.268 86 T C 2.347 176.908 174.700 -0.232 0.000 1.044 86 T CA 1.167 63.053 62.100 -0.356 0.000 1.139 86 T CB -1.545 67.106 68.868 -0.362 0.000 0.867 86 T HN 0.312 nan 8.240 nan 0.000 0.454 87 G N 1.224 109.875 108.800 -0.248 0.000 2.421 87 G HA2 -0.142 3.790 3.960 -0.048 0.000 0.216 87 G HA3 -0.142 3.790 3.960 -0.048 0.000 0.216 87 G C 1.661 176.031 174.900 -0.883 0.000 1.171 87 G CA 1.000 45.897 45.100 -0.339 0.000 0.775 87 G HN 0.480 nan 8.290 nan 0.000 0.543 88 V N -0.229 119.071 119.914 -1.025 0.000 2.255 88 V HA -0.209 3.882 4.120 -0.048 0.000 0.247 88 V C 2.276 178.103 176.094 -0.446 0.000 1.051 88 V CA 2.082 63.878 62.300 -0.840 0.000 1.018 88 V CB -0.766 30.811 31.823 -0.409 0.000 0.641 88 V HN 0.654 nan 8.190 nan 0.000 0.445 89 W N 1.069 121.919 121.300 -0.750 0.000 2.338 89 W HA -0.213 4.412 4.660 -0.059 0.000 0.304 89 W C 2.533 178.918 176.519 -0.222 0.000 1.212 89 W CA 2.092 59.117 57.345 -0.534 0.000 1.264 89 W CB -0.134 28.912 29.460 -0.691 0.000 1.142 89 W HN 0.067 nan 8.180 nan 0.000 0.512 90 K N -1.038 119.350 120.400 -0.020 0.000 2.057 90 K HA -0.258 4.033 4.320 -0.048 0.000 0.207 90 K C 1.995 178.514 176.600 -0.135 0.000 1.049 90 K CA 1.783 58.010 56.287 -0.099 0.000 0.931 90 K CB -0.828 31.739 32.500 0.112 0.000 0.714 90 K HN 0.272 nan 8.250 nan 0.000 0.440 91 Y N 1.593 121.786 120.300 -0.178 0.000 2.163 91 Y HA -0.214 4.305 4.550 -0.051 0.000 0.288 91 Y C 1.970 177.919 175.900 0.082 0.000 1.136 91 Y CA 1.214 59.315 58.100 0.002 0.000 1.147 91 Y CB -0.074 38.472 38.460 0.143 0.000 0.987 91 Y HN -0.085 nan 8.280 nan 0.000 0.509 92 I N -0.076 120.524 120.570 0.051 0.000 2.163 92 I HA -0.311 3.831 4.170 -0.048 0.000 0.243 92 I C 2.223 178.340 176.117 -0.001 0.000 1.085 92 I CA 2.044 63.388 61.300 0.073 0.000 1.347 92 I CB -1.687 36.325 38.000 0.021 0.000 1.044 92 I HN 0.269 nan 8.210 nan 0.000 0.408 93 T N 0.782 115.134 114.554 -0.336 0.000 2.684 93 T HA -0.177 4.144 4.350 -0.048 0.000 0.267 93 T C 1.518 176.090 174.700 -0.213 0.000 1.036 93 T CA 1.586 63.436 62.100 -0.417 0.000 1.148 93 T CB -0.286 68.025 68.868 -0.927 0.000 0.863 93 T HN 0.290 nan 8.240 nan 0.000 0.436 94 D N 0.063 120.334 120.400 -0.216 0.000 2.144 94 D HA -0.082 4.529 4.640 -0.048 0.000 0.199 94 D C 1.754 177.966 176.300 -0.147 0.000 0.984 94 D CA 0.906 54.785 54.000 -0.203 0.000 0.834 94 D CB -0.344 40.292 40.800 -0.273 0.000 0.955 94 D HN 0.575 nan 8.370 nan 0.000 0.465 95 W N 1.318 122.596 121.300 -0.037 0.000 2.388 95 W HA -0.079 4.551 4.660 -0.051 0.000 0.294 95 W C 2.667 179.447 176.519 0.435 0.000 1.212 95 W CA 0.354 57.814 57.345 0.191 0.000 1.271 95 W CB -0.175 29.345 29.460 0.099 0.000 1.126 95 W HN 0.027 nan 8.180 nan 0.000 0.535 96 Q N 0.031 120.077 119.800 0.411 0.000 2.084 96 Q HA -0.208 4.103 4.340 -0.048 0.000 0.202 96 Q C 1.956 178.025 176.000 0.116 0.000 0.978 96 Q CA 1.438 57.224 55.803 -0.028 0.000 0.844 96 Q CB -0.363 28.207 28.738 -0.281 0.000 0.898 96 Q HN 0.257 nan 8.270 nan 0.000 0.426 97 N N -0.285 118.470 118.700 0.092 0.000 2.084 97 N HA -0.130 4.582 4.740 -0.048 0.000 0.190 97 N C 1.845 177.441 175.510 0.144 0.000 1.030 97 N CA 1.223 54.313 53.050 0.066 0.000 0.849 97 N CB -0.343 38.144 38.487 -0.001 0.000 1.012 97 N HN 0.061 nan 8.380 nan 0.000 0.423 98 V N 1.144 121.210 119.914 0.252 0.000 2.343 98 V HA -0.215 3.877 4.120 -0.048 0.000 0.247 98 V C 2.045 178.463 176.094 0.540 0.000 1.051 98 V CA 1.374 63.934 62.300 0.434 0.000 1.036 98 V CB -0.766 31.395 31.823 0.563 0.000 0.654 98 V HN 0.173 nan 8.190 nan 0.000 0.451 99 F N 1.065 121.278 119.950 0.438 0.000 2.161 99 F HA -0.179 4.330 4.527 -0.030 0.000 0.300 99 F C 2.580 178.413 175.800 0.054 0.000 1.089 99 F CA 1.748 59.876 58.000 0.213 0.000 1.282 99 F CB -0.167 39.017 39.000 0.307 0.000 1.010 99 F HN -0.038 nan 8.300 nan 0.000 0.485 100 R N -0.608 119.995 120.500 0.172 0.000 2.062 100 R HA -0.096 4.216 4.340 -0.048 0.000 0.229 100 R C 2.125 178.373 176.300 -0.088 0.000 1.128 100 R CA 1.799 57.905 56.100 0.011 0.000 0.960 100 R CB -1.066 29.257 30.300 0.038 0.000 0.855 100 R HN 0.220 nan 8.270 nan 0.000 0.432 101 T N 0.410 114.913 114.554 -0.085 0.000 2.685 101 T HA -0.216 4.105 4.350 -0.048 0.000 0.268 101 T C 1.388 175.837 174.700 -0.419 0.000 1.034 101 T CA 1.705 63.649 62.100 -0.260 0.000 1.149 101 T CB -0.297 68.369 68.868 -0.337 0.000 0.860 101 T HN 0.349 nan 8.240 nan 0.000 0.449 102 Y N 0.165 120.399 120.300 -0.110 0.000 2.497 102 Y HA 0.212 4.732 4.550 -0.050 0.000 0.265 102 Y C 1.129 176.861 175.900 -0.280 0.000 1.111 102 Y CA -0.400 57.594 58.100 -0.176 0.000 1.288 102 Y CB 0.356 38.716 38.460 -0.167 0.000 1.082 102 Y HN 0.045 nan 8.280 nan 0.000 0.536 103 D N 0.923 121.155 120.400 -0.281 0.000 2.551 103 D HA 0.067 4.679 4.640 -0.048 0.000 0.223 103 D C 0.879 177.076 176.300 -0.172 0.000 1.144 103 D CA 0.137 53.947 54.000 -0.316 0.000 1.025 103 D CB 0.146 40.638 40.800 -0.513 0.000 1.085 103 D HN 0.196 nan 8.370 nan 0.000 0.506 104 R N 1.041 121.468 120.500 -0.122 0.000 2.236 104 R HA -0.012 4.299 4.340 -0.048 0.000 0.208 104 R C 0.684 176.942 176.300 -0.069 0.000 1.036 104 R CA 1.128 57.174 56.100 -0.090 0.000 1.001 104 R CB 0.217 30.474 30.300 -0.072 0.000 0.896 104 R HN 0.400 nan 8.270 nan 0.000 0.464 105 D N -1.710 118.649 120.400 -0.068 0.000 2.368 105 D HA 0.023 4.634 4.640 -0.048 0.000 0.218 105 D C -0.496 175.780 176.300 -0.039 0.000 1.112 105 D CA -0.423 53.549 54.000 -0.047 0.000 0.834 105 D CB -0.138 40.638 40.800 -0.040 0.000 0.953 105 D HN -0.083 nan 8.370 nan 0.000 0.505 106 N N -0.267 118.403 118.700 -0.049 0.000 2.714 106 N HA -0.248 4.463 4.740 -0.048 0.000 0.252 106 N C 0.674 176.181 175.510 -0.005 0.000 1.014 106 N CA 0.804 53.839 53.050 -0.026 0.000 0.735 106 N CB -0.924 37.554 38.487 -0.016 0.000 0.924 106 N HN 0.459 nan 8.380 nan 0.000 0.540 107 S N -1.666 114.028 115.700 -0.009 0.000 2.461 107 S HA 0.163 4.604 4.470 -0.048 0.000 0.228 107 S C 1.786 176.422 174.600 0.060 0.000 1.005 107 S CA 0.516 58.727 58.200 0.019 0.000 0.942 107 S CB 0.211 63.417 63.200 0.009 0.000 0.776 107 S HN 1.015 nan 8.310 nan 0.000 0.514 108 G N 1.295 110.148 108.800 0.089 0.000 2.160 108 G HA2 -0.199 3.732 3.960 -0.048 0.000 0.251 108 G HA3 -0.199 3.732 3.960 -0.048 0.000 0.251 108 G C -0.091 174.980 174.900 0.285 0.000 1.008 108 G CA 0.720 45.941 45.100 0.202 0.000 0.724 108 G HN 0.451 nan 8.290 nan 0.000 0.514 109 M N -0.631 119.088 119.600 0.199 0.000 2.520 109 M HA 0.504 4.955 4.480 -0.048 0.000 0.283 109 M C -0.164 176.125 176.300 -0.019 0.000 1.237 109 M CA -0.985 54.443 55.300 0.213 0.000 0.885 109 M CB 1.993 34.665 32.600 0.119 0.000 1.727 109 M HN 0.018 nan 8.290 nan 0.000 0.468 110 I N 2.268 122.797 120.570 -0.068 0.000 2.365 110 I HA 0.157 4.298 4.170 -0.048 0.000 0.291 110 I C -0.142 175.928 176.117 -0.078 0.000 1.004 110 I CA -0.317 60.842 61.300 -0.235 0.000 1.311 110 I CB 1.422 39.143 38.000 -0.465 0.000 1.401 110 I HN 0.664 nan 8.210 nan 0.000 0.491 111 D N 5.973 126.323 120.400 -0.083 0.000 2.332 111 D HA 0.167 4.778 4.640 -0.048 0.000 0.252 111 D C 0.843 177.124 176.300 -0.031 0.000 1.050 111 D CA -0.695 53.283 54.000 -0.037 0.000 0.970 111 D CB 0.994 41.772 40.800 -0.036 0.000 1.141 111 D HN 0.201 nan 8.370 nan 0.000 0.485 112 K N 0.251 120.642 120.400 -0.014 0.000 2.052 112 K HA -0.241 4.050 4.320 -0.048 0.000 0.215 112 K C 1.244 177.807 176.600 -0.061 0.000 1.053 112 K CA 1.821 58.099 56.287 -0.015 0.000 0.934 112 K CB -0.473 32.021 32.500 -0.009 0.000 0.717 112 K HN 0.511 nan 8.250 nan 0.000 0.450 113 N N 0.946 119.607 118.700 -0.065 0.000 2.166 113 N HA -0.138 4.573 4.740 -0.048 0.000 0.186 113 N C 1.709 177.166 175.510 -0.088 0.000 1.019 113 N CA 1.222 54.221 53.050 -0.084 0.000 0.856 113 N CB -0.300 38.152 38.487 -0.058 0.000 0.993 113 N HN 0.423 nan 8.380 nan 0.000 0.426 114 E N 0.310 120.464 120.200 -0.076 0.000 2.072 114 E HA -0.087 4.235 4.350 -0.048 0.000 0.190 114 E C 1.856 178.386 176.600 -0.116 0.000 0.982 114 E CA 0.320 56.672 56.400 -0.079 0.000 0.803 114 E CB -0.153 29.483 29.700 -0.106 0.000 0.755 114 E HN 0.103 nan 8.360 nan 0.000 0.453 115 L N 1.980 123.155 121.223 -0.081 0.000 2.043 115 L HA -0.241 4.071 4.340 -0.048 0.000 0.212 115 L C 1.937 178.766 176.870 -0.068 0.000 1.075 115 L CA 1.898 56.733 54.840 -0.009 0.000 0.752 115 L CB -0.197 41.923 42.059 0.102 0.000 0.891 115 L HN -0.066 nan 8.230 nan 0.000 0.432 116 K N -1.141 119.150 120.400 -0.182 0.000 2.032 116 K HA -0.193 4.098 4.320 -0.048 0.000 0.209 116 K C 2.056 178.533 176.600 -0.206 0.000 1.048 116 K CA 1.584 57.660 56.287 -0.352 0.000 0.927 116 K CB -0.238 31.974 32.500 -0.479 0.000 0.712 116 K HN 0.413 nan 8.250 nan 0.000 0.441 117 Q N 0.263 119.956 119.800 -0.178 0.000 2.084 117 Q HA -0.115 4.196 4.340 -0.048 0.000 0.202 117 Q C 2.214 177.943 176.000 -0.452 0.000 0.978 117 Q CA 1.595 57.314 55.803 -0.141 0.000 0.844 117 Q CB -0.461 28.300 28.738 0.038 0.000 0.898 117 Q HN 0.331 nan 8.270 nan 0.000 0.426 118 A N 1.480 123.820 122.820 -0.801 0.000 1.835 118 A HA -0.138 4.153 4.320 -0.048 0.000 0.215 118 A C 2.328 179.100 177.584 -1.353 0.000 1.199 118 A CA 1.329 52.413 52.037 -1.588 0.000 0.615 118 A CB -0.910 17.556 19.000 -0.890 0.000 0.838 118 A HN 0.301 nan 8.150 nan 0.000 0.444 119 L N -0.545 120.301 121.223 -0.628 0.000 2.046 119 L HA -0.173 4.138 4.340 -0.048 0.000 0.208 119 L C 2.925 179.804 176.870 0.015 0.000 1.077 119 L CA 1.563 56.294 54.840 -0.181 0.000 0.747 119 L CB -0.616 41.501 42.059 0.097 0.000 0.896 119 L HN 0.535 nan 8.230 nan 0.000 0.432 120 S N 0.322 115.996 115.700 -0.044 0.000 2.359 120 S HA -0.158 4.283 4.470 -0.048 0.000 0.224 120 S C 2.073 176.674 174.600 0.003 0.000 1.035 120 S CA 1.499 59.709 58.200 0.018 0.000 1.018 120 S CB -0.560 62.640 63.200 -0.001 0.000 0.876 120 S HN 0.520 nan 8.310 nan 0.000 0.448 121 G N 0.139 108.882 108.800 -0.096 0.000 2.475 121 G HA2 -0.176 3.755 3.960 -0.048 0.000 0.220 121 G HA3 -0.176 3.755 3.960 -0.048 0.000 0.220 121 G C 1.230 176.246 174.900 0.193 0.000 1.125 121 G CA 0.800 45.931 45.100 0.051 0.000 0.755 121 G HN 0.648 nan 8.290 nan 0.000 0.565 122 F N 0.444 120.440 119.950 0.076 0.000 2.502 122 F HA 0.193 4.690 4.527 -0.050 0.000 0.298 122 F C 2.153 177.915 175.800 -0.064 0.000 1.111 122 F CA 0.160 58.195 58.000 0.058 0.000 1.445 122 F CB 0.322 39.431 39.000 0.182 0.000 1.081 122 F HN 0.345 nan 8.300 nan 0.000 0.558 123 G N -0.234 108.641 108.800 0.124 0.000 2.135 123 G HA2 -0.269 3.662 3.960 -0.048 0.000 0.183 123 G HA3 -0.269 3.662 3.960 -0.048 0.000 0.183 123 G C -0.417 174.414 174.900 -0.115 0.000 1.004 123 G CA -0.733 44.356 45.100 -0.019 0.000 0.677 123 G HN 0.325 nan 8.290 nan 0.000 0.512 124 Y N 0.521 120.870 120.300 0.081 0.000 2.308 124 Y HA 0.628 5.149 4.550 -0.048 0.000 0.329 124 Y C 1.251 177.160 175.900 0.014 0.000 1.111 124 Y CA -0.600 57.518 58.100 0.030 0.000 1.179 124 Y CB 0.991 39.475 38.460 0.040 0.000 1.201 124 Y HN 0.050 nan 8.280 nan 0.000 0.483 125 R N 4.869 125.444 120.500 0.124 0.000 2.246 125 R HA 0.589 4.901 4.340 -0.048 0.000 0.332 125 R C -1.525 174.785 176.300 0.017 0.000 0.974 125 R CA -0.481 55.661 56.100 0.069 0.000 0.837 125 R CB 0.746 31.063 30.300 0.028 0.000 1.145 125 R HN 0.620 nan 8.270 nan 0.000 0.467 126 L N 1.380 122.638 121.223 0.058 0.000 2.445 126 L HA 0.338 4.649 4.340 -0.048 0.000 0.262 126 L C 0.403 177.344 176.870 0.118 0.000 0.974 126 L CA -0.929 53.883 54.840 -0.046 0.000 0.822 126 L CB 2.401 44.326 42.059 -0.223 0.000 1.339 126 L HN 0.631 nan 8.230 nan 0.000 0.409 127 S N -0.590 115.142 115.700 0.053 0.000 2.580 127 S HA -0.047 4.394 4.470 -0.048 0.000 0.266 127 S C 0.757 175.538 174.600 0.300 0.000 1.354 127 S CA -0.041 58.242 58.200 0.138 0.000 1.008 127 S CB 0.895 64.147 63.200 0.088 0.000 0.898 127 S HN 0.856 nan 8.310 nan 0.000 0.555 128 D N 0.651 121.190 120.400 0.231 0.000 2.117 128 D HA -0.181 4.430 4.640 -0.048 0.000 0.198 128 D C 2.026 178.469 176.300 0.240 0.000 0.982 128 D CA 1.590 55.733 54.000 0.237 0.000 0.828 128 D CB -0.109 40.746 40.800 0.092 0.000 0.967 128 D HN 0.804 nan 8.370 nan 0.000 0.464 129 Q N -0.125 119.775 119.800 0.168 0.000 2.224 129 Q HA -0.155 4.156 4.340 -0.048 0.000 0.203 129 Q C 2.147 178.216 176.000 0.116 0.000 0.970 129 Q CA 0.613 56.487 55.803 0.117 0.000 0.865 129 Q CB -1.203 27.584 28.738 0.083 0.000 0.922 129 Q HN 0.351 nan 8.270 nan 0.000 0.445 130 F N 2.163 122.117 119.950 0.006 0.000 2.186 130 F HA -0.130 4.368 4.527 -0.048 0.000 0.299 130 F C 1.749 177.483 175.800 -0.110 0.000 1.090 130 F CA 1.587 59.537 58.000 -0.084 0.000 1.307 130 F CB -0.151 38.746 39.000 -0.170 0.000 1.019 130 F HN 0.124 nan 8.300 nan 0.000 0.489 131 H N -0.535 118.575 119.070 0.067 0.000 2.422 131 H HA -0.168 4.359 4.556 -0.049 0.000 0.298 131 H C 1.934 177.213 175.328 -0.081 0.000 1.098 131 H CA 1.749 57.791 56.048 -0.009 0.000 1.315 131 H CB -0.382 29.401 29.762 0.036 0.000 1.382 131 H HN 0.231 nan 8.280 nan 0.000 0.523 132 D N 0.195 120.612 120.400 0.029 0.000 2.117 132 D HA -0.103 4.508 4.640 -0.048 0.000 0.198 132 D C 2.131 178.362 176.300 -0.116 0.000 0.982 132 D CA 0.885 54.869 54.000 -0.026 0.000 0.828 132 D CB -0.120 40.675 40.800 -0.008 0.000 0.967 132 D HN 0.373 nan 8.370 nan 0.000 0.464 133 I N 0.660 121.088 120.570 -0.236 0.000 2.286 133 I HA -0.230 3.911 4.170 -0.048 0.000 0.248 133 I C 2.453 178.366 176.117 -0.340 0.000 1.115 133 I CA 0.582 61.686 61.300 -0.328 0.000 1.392 133 I CB -0.105 37.598 38.000 -0.496 0.000 1.065 133 I HN -0.028 nan 8.210 nan 0.000 0.418 134 L N 0.171 121.169 121.223 -0.374 0.000 2.056 134 L HA -0.205 4.106 4.340 -0.048 0.000 0.207 134 L C 2.523 179.417 176.870 0.039 0.000 1.078 134 L CA 1.473 56.232 54.840 -0.135 0.000 0.749 134 L CB -0.370 41.622 42.059 -0.113 0.000 0.901 134 L HN 0.200 nan 8.230 nan 0.000 0.433 135 I N -0.582 119.990 120.570 0.003 0.000 2.142 135 I HA -0.333 3.808 4.170 -0.048 0.000 0.240 135 I C 2.838 178.949 176.117 -0.010 0.000 1.078 135 I CA 1.280 62.603 61.300 0.039 0.000 1.343 135 I CB -0.313 37.705 38.000 0.029 0.000 1.046 135 I HN 0.210 nan 8.210 nan 0.000 0.405 136 R N 1.144 121.604 120.500 -0.068 0.000 2.091 136 R HA -0.258 4.053 4.340 -0.048 0.000 0.238 136 R C 2.311 178.512 176.300 -0.166 0.000 1.136 136 R CA 1.934 57.974 56.100 -0.099 0.000 0.959 136 R CB -0.132 30.104 30.300 -0.107 0.000 0.856 136 R HN 0.188 nan 8.270 nan 0.000 0.437 137 K N -1.038 119.203 120.400 -0.265 0.000 2.148 137 K HA -0.094 4.197 4.320 -0.048 0.000 0.204 137 K C 1.177 177.368 176.600 -0.681 0.000 1.050 137 K CA 1.438 57.401 56.287 -0.539 0.000 0.942 137 K CB 0.112 32.149 32.500 -0.771 0.000 0.724 137 K HN 0.161 nan 8.250 nan 0.000 0.446 138 F N -0.357 119.549 119.950 -0.074 0.000 2.712 138 F HA 0.135 4.632 4.527 -0.049 0.000 0.297 138 F C 0.210 175.983 175.800 -0.046 0.000 1.114 138 F CA -0.732 57.229 58.000 -0.065 0.000 1.305 138 F CB 0.379 39.336 39.000 -0.072 0.000 1.086 138 F HN -0.077 nan 8.300 nan 0.000 0.599 139 D N 1.248 121.704 120.400 0.094 0.000 2.367 139 D HA 0.051 4.662 4.640 -0.048 0.000 0.255 139 D C 1.154 177.466 176.300 0.019 0.000 1.300 139 D CA 0.266 54.303 54.000 0.061 0.000 0.959 139 D CB 0.473 41.302 40.800 0.049 0.000 1.064 139 D HN 0.153 nan 8.370 nan 0.000 0.509 140 R N 2.259 122.769 120.500 0.017 0.000 2.275 140 R HA -0.023 4.289 4.340 -0.048 0.000 0.199 140 R C 1.727 178.030 176.300 0.004 0.000 0.989 140 R CA 0.290 56.389 56.100 -0.002 0.000 1.016 140 R CB 0.166 30.459 30.300 -0.011 0.000 0.918 140 R HN 0.523 nan 8.270 nan 0.000 0.473 141 Q N 0.514 120.323 119.800 0.016 0.000 2.137 141 Q HA -0.045 4.266 4.340 -0.048 0.000 0.198 141 Q C 0.417 176.428 176.000 0.018 0.000 0.960 141 Q CA 1.351 57.168 55.803 0.023 0.000 0.847 141 Q CB 0.358 29.118 28.738 0.037 0.000 0.915 141 Q HN 0.428 nan 8.270 nan 0.000 0.448 142 G N 1.564 110.373 108.800 0.015 0.000 2.470 142 G HA2 -0.197 3.734 3.960 -0.048 0.000 0.286 142 G HA3 -0.197 3.734 3.960 -0.048 0.000 0.286 142 G C 0.120 175.027 174.900 0.012 0.000 1.115 142 G CA 0.356 45.461 45.100 0.008 0.000 1.122 142 G HN 0.256 nan 8.290 nan 0.000 0.522 143 R N -0.528 119.982 120.500 0.017 0.000 2.468 143 R HA 0.266 4.577 4.340 -0.048 0.000 0.352 143 R C 1.495 177.805 176.300 0.017 0.000 0.858 143 R CA 0.673 56.783 56.100 0.018 0.000 1.108 143 R CB 0.396 30.711 30.300 0.025 0.000 1.741 143 R HN 1.792 nan 8.270 nan 0.000 0.504 144 G N 1.957 110.768 108.800 0.018 0.000 2.179 144 G HA2 -0.258 3.674 3.960 -0.048 0.000 0.257 144 G HA3 -0.258 3.674 3.960 -0.048 0.000 0.257 144 G C -0.041 174.875 174.900 0.026 0.000 1.010 144 G CA 0.403 45.513 45.100 0.018 0.000 0.736 144 G HN 0.197 nan 8.290 nan 0.000 0.513 145 Q N -0.468 119.354 119.800 0.037 0.000 2.375 145 Q HA 0.549 4.861 4.340 -0.048 0.000 0.271 145 Q C -0.089 175.957 176.000 0.077 0.000 1.074 145 Q CA -0.821 55.010 55.803 0.047 0.000 0.808 145 Q CB 2.226 30.992 28.738 0.046 0.000 1.327 145 Q HN 0.294 nan 8.270 nan 0.000 0.441 146 I N 1.595 122.228 120.570 0.104 0.000 2.321 146 I HA 0.375 4.516 4.170 -0.048 0.000 0.291 146 I C 0.572 176.827 176.117 0.231 0.000 0.998 146 I CA -0.496 60.900 61.300 0.160 0.000 1.227 146 I CB 0.805 38.938 38.000 0.222 0.000 1.368 146 I HN 0.574 nan 8.210 nan 0.000 0.466 147 A N 5.308 128.227 122.820 0.165 0.000 2.386 147 A HA 0.108 4.400 4.320 -0.048 0.000 0.246 147 A C 0.898 178.526 177.584 0.074 0.000 1.089 147 A CA -0.112 52.005 52.037 0.133 0.000 0.790 147 A CB 0.087 19.102 19.000 0.025 0.000 1.042 147 A HN 0.692 nan 8.150 nan 0.000 0.497 148 F N 1.202 120.911 119.950 -0.401 0.000 2.091 148 F HA -0.250 4.237 4.527 -0.067 0.000 0.299 148 F C 2.053 177.670 175.800 -0.306 0.000 1.103 148 F CA 2.747 60.358 58.000 -0.648 0.000 1.228 148 F CB -0.228 38.280 39.000 -0.819 0.000 0.984 148 F HN 0.722 nan 8.300 nan 0.000 0.477 149 D N -0.744 119.283 120.400 -0.622 0.000 2.117 149 D HA -0.196 4.415 4.640 -0.048 0.000 0.198 149 D C 1.540 177.492 176.300 -0.580 0.000 0.982 149 D CA 1.569 54.928 54.000 -1.069 0.000 0.828 149 D CB -1.148 38.566 40.800 -1.811 0.000 0.967 149 D HN 0.297 nan 8.370 nan 0.000 0.464 150 D N -0.452 119.762 120.400 -0.309 0.000 2.224 150 D HA -0.089 4.522 4.640 -0.048 0.000 0.205 150 D C 1.684 177.913 176.300 -0.118 0.000 0.965 150 D CA 0.345 54.264 54.000 -0.135 0.000 0.852 150 D CB -0.484 40.317 40.800 0.001 0.000 0.947 150 D HN 0.239 nan 8.370 nan 0.000 0.494 151 F N 1.554 121.357 119.950 -0.244 0.000 2.128 151 F HA -0.056 4.440 4.527 -0.053 0.000 0.295 151 F C 2.119 177.621 175.800 -0.496 0.000 1.100 151 F CA 0.868 58.738 58.000 -0.216 0.000 1.260 151 F CB -0.252 38.794 39.000 0.076 0.000 1.009 151 F HN -0.185 nan 8.300 nan 0.000 0.476 152 I N 0.121 120.247 120.570 -0.740 0.000 2.127 152 I HA -0.353 3.788 4.170 -0.048 0.000 0.241 152 I C 2.498 178.161 176.117 -0.757 0.000 1.075 152 I CA 1.693 62.323 61.300 -1.116 0.000 1.334 152 I CB -0.713 36.715 38.000 -0.952 0.000 1.040 152 I HN 0.224 nan 8.210 nan 0.000 0.405 153 Q N 1.434 120.918 119.800 -0.527 0.000 2.029 153 Q HA -0.199 4.112 4.340 -0.048 0.000 0.209 153 Q C 2.151 177.734 176.000 -0.694 0.000 0.999 153 Q CA 2.546 58.102 55.803 -0.411 0.000 0.857 153 Q CB -1.075 27.532 28.738 -0.217 0.000 0.926 153 Q HN 0.499 nan 8.270 nan 0.000 0.415 154 G N -0.812 107.311 108.800 -1.128 0.000 2.442 154 G HA2 -0.272 3.659 3.960 -0.048 0.000 0.219 154 G HA3 -0.272 3.659 3.960 -0.048 0.000 0.219 154 G C 1.617 175.976 174.900 -0.902 0.000 1.141 154 G CA 1.082 45.092 45.100 -1.817 0.000 0.763 154 G HN 0.513 nan 8.290 nan 0.000 0.554 155 C N 0.189 119.056 119.300 -0.722 0.000 2.440 155 C HA 0.130 4.561 4.460 -0.048 0.000 0.278 155 C C 2.801 177.638 174.990 -0.256 0.000 1.295 155 C CA 0.211 58.952 59.018 -0.461 0.000 1.738 155 C CB -0.897 26.483 27.740 -0.601 0.000 1.987 155 C HN 0.470 nan 8.230 nan 0.000 0.492 156 I N 0.443 120.839 120.570 -0.289 0.000 2.252 156 I HA -0.162 3.979 4.170 -0.048 0.000 0.245 156 I C 2.467 178.529 176.117 -0.092 0.000 1.102 156 I CA 1.333 62.564 61.300 -0.115 0.000 1.385 156 I CB -0.515 37.430 38.000 -0.092 0.000 1.064 156 I HN 0.135 nan 8.210 nan 0.000 0.414 157 V N 1.116 120.936 119.914 -0.156 0.000 2.255 157 V HA -0.304 3.787 4.120 -0.048 0.000 0.247 157 V C 2.447 178.528 176.094 -0.021 0.000 1.051 157 V CA 1.775 64.051 62.300 -0.041 0.000 1.018 157 V CB -0.536 31.332 31.823 0.076 0.000 0.641 157 V HN 0.366 nan 8.190 nan 0.000 0.445 158 L N -0.324 120.842 121.223 -0.096 0.000 2.013 158 L HA -0.319 3.993 4.340 -0.048 0.000 0.212 158 L C 2.728 179.628 176.870 0.051 0.000 1.073 158 L CA 2.361 57.161 54.840 -0.068 0.000 0.753 158 L CB -0.587 41.317 42.059 -0.258 0.000 0.890 158 L HN 0.490 nan 8.230 nan 0.000 0.432 159 Q N 0.072 119.917 119.800 0.074 0.000 2.030 159 Q HA -0.291 4.020 4.340 -0.048 0.000 0.204 159 Q C 2.308 178.361 176.000 0.088 0.000 0.986 159 Q CA 1.892 57.769 55.803 0.124 0.000 0.843 159 Q CB -0.029 28.773 28.738 0.107 0.000 0.904 159 Q HN 0.289 nan 8.270 nan 0.000 0.420 160 R N -0.079 120.454 120.500 0.056 0.000 2.083 160 R HA -0.103 4.209 4.340 -0.048 0.000 0.237 160 R C 2.392 178.738 176.300 0.076 0.000 1.137 160 R CA 1.781 57.912 56.100 0.052 0.000 0.951 160 R CB -0.269 30.054 30.300 0.038 0.000 0.851 160 R HN 0.340 nan 8.270 nan 0.000 0.434 161 L N -0.729 120.544 121.223 0.082 0.000 2.093 161 L HA -0.149 4.163 4.340 -0.048 0.000 0.208 161 L C 2.165 179.117 176.870 0.138 0.000 1.085 161 L CA 1.432 56.333 54.840 0.102 0.000 0.755 161 L CB -0.591 41.520 42.059 0.087 0.000 0.904 161 L HN 0.301 nan 8.230 nan 0.000 0.435 162 T N -1.051 113.583 114.554 0.133 0.000 2.788 162 T HA -0.168 4.153 4.350 -0.048 0.000 0.268 162 T C 1.464 176.277 174.700 0.188 0.000 1.044 162 T CA 1.274 63.474 62.100 0.167 0.000 1.139 162 T CB -0.218 68.761 68.868 0.185 0.000 0.867 162 T HN 0.296 nan 8.240 nan 0.000 0.454 163 D N 1.099 121.578 120.400 0.131 0.000 2.123 163 D HA -0.075 4.537 4.640 -0.048 0.000 0.196 163 D C 2.110 178.476 176.300 0.109 0.000 0.992 163 D CA 0.762 54.820 54.000 0.096 0.000 0.833 163 D CB -0.178 40.656 40.800 0.057 0.000 0.954 163 D HN 0.266 nan 8.370 nan 0.000 0.455 164 I N 0.336 120.990 120.570 0.140 0.000 2.179 164 I HA -0.230 3.911 4.170 -0.048 0.000 0.242 164 I C 2.367 178.633 176.117 0.248 0.000 1.088 164 I CA 0.809 62.209 61.300 0.167 0.000 1.357 164 I CB -1.238 36.858 38.000 0.160 0.000 1.051 164 I HN -0.041 nan 8.210 nan 0.000 0.409 165 F N 2.648 122.669 119.950 0.119 0.000 2.075 165 F HA -0.245 4.253 4.527 -0.048 0.000 0.297 165 F C 2.828 178.707 175.800 0.132 0.000 1.113 165 F CA 1.913 59.994 58.000 0.135 0.000 1.218 165 F CB -0.250 38.792 39.000 0.070 0.000 0.984 165 F HN 0.055 nan 8.300 nan 0.000 0.472 166 R N 0.404 121.059 120.500 0.259 0.000 2.285 166 R HA -0.098 4.213 4.340 -0.048 0.000 0.213 166 R C 2.167 178.452 176.300 -0.024 0.000 1.068 166 R CA 1.155 57.335 56.100 0.133 0.000 1.004 166 R CB -0.789 29.601 30.300 0.150 0.000 0.873 166 R HN 0.284 nan 8.270 nan 0.000 0.467 167 R N -0.149 120.298 120.500 -0.089 0.000 2.241 167 R HA -0.130 4.181 4.340 -0.048 0.000 0.224 167 R C 0.431 176.408 176.300 -0.538 0.000 1.101 167 R CA 1.348 57.266 56.100 -0.303 0.000 0.995 167 R CB 0.013 30.093 30.300 -0.367 0.000 0.870 167 R HN 0.437 nan 8.270 nan 0.000 0.463 168 Y N -1.776 118.430 120.300 -0.158 0.000 2.467 168 Y HA 0.162 4.684 4.550 -0.048 0.000 0.259 168 Y C 0.171 175.941 175.900 -0.216 0.000 1.084 168 Y CA -0.576 57.408 58.100 -0.192 0.000 1.275 168 Y CB 0.568 38.886 38.460 -0.238 0.000 1.208 168 Y HN -0.041 nan 8.280 nan 0.000 0.511 169 D N 0.411 120.720 120.400 -0.151 0.000 2.517 169 D HA 0.068 4.680 4.640 -0.048 0.000 0.220 169 D C 0.923 177.225 176.300 0.003 0.000 1.158 169 D CA 0.461 54.411 54.000 -0.084 0.000 0.992 169 D CB 0.707 41.495 40.800 -0.021 0.000 1.058 169 D HN 0.093 nan 8.370 nan 0.000 0.516 170 T N 1.430 115.989 114.554 0.008 0.000 2.812 170 T HA -0.142 4.179 4.350 -0.048 0.000 0.264 170 T C 0.810 175.525 174.700 0.024 0.000 1.042 170 T CA 1.312 63.416 62.100 0.006 0.000 1.140 170 T CB 0.022 68.894 68.868 0.007 0.000 0.870 170 T HN 0.501 nan 8.240 nan 0.000 0.445 171 D N 1.273 121.700 120.400 0.045 0.000 2.342 171 D HA 0.003 4.614 4.640 -0.048 0.000 0.221 171 D C 0.107 176.448 176.300 0.069 0.000 1.101 171 D CA -0.118 53.912 54.000 0.050 0.000 0.837 171 D CB -0.688 40.143 40.800 0.052 0.000 0.938 171 D HN 0.359 nan 8.370 nan 0.000 0.508 172 Q N 0.718 120.567 119.800 0.081 0.000 2.426 172 Q HA -0.216 4.095 4.340 -0.048 0.000 0.359 172 Q C -0.814 175.264 176.000 0.130 0.000 1.381 172 Q CA 1.191 57.058 55.803 0.107 0.000 1.060 172 Q CB -2.124 26.659 28.738 0.076 0.000 1.253 172 Q HN 0.627 nan 8.270 nan 0.000 0.363 173 D N -1.165 119.345 120.400 0.184 0.000 2.469 173 D HA 0.289 4.900 4.640 -0.048 0.000 0.215 173 D C 1.091 177.573 176.300 0.303 0.000 1.154 173 D CA 0.179 54.312 54.000 0.222 0.000 0.832 173 D CB 0.208 41.142 40.800 0.223 0.000 1.008 173 D HN 0.598 nan 8.370 nan 0.000 0.506 174 G N 0.015 108.998 108.800 0.304 0.000 2.160 174 G HA2 -0.246 3.685 3.960 -0.048 0.000 0.244 174 G HA3 -0.246 3.685 3.960 -0.048 0.000 0.244 174 G C -0.693 174.289 174.900 0.137 0.000 1.022 174 G CA -0.003 45.243 45.100 0.243 0.000 0.741 174 G HN 0.240 nan 8.290 nan 0.000 0.508 175 W N -0.251 121.246 121.300 0.328 0.000 2.915 175 W HA 0.731 5.363 4.660 -0.047 0.000 0.337 175 W C 0.322 176.893 176.519 0.087 0.000 1.102 175 W CA -1.102 56.387 57.345 0.240 0.000 1.224 175 W CB 1.211 30.740 29.460 0.115 0.000 1.416 175 W HN 0.386 nan 8.180 nan 0.000 0.503 176 I N -0.070 120.628 120.570 0.213 0.000 2.785 176 I HA 0.635 4.777 4.170 -0.048 0.000 0.302 176 I C -1.069 175.095 176.117 0.078 0.000 1.069 176 I CA -1.279 60.014 61.300 -0.013 0.000 1.045 176 I CB 2.331 40.111 38.000 -0.365 0.000 1.236 176 I HN 0.421 nan 8.210 nan 0.000 0.429 177 Q N 4.496 124.318 119.800 0.037 0.000 2.325 177 Q HA 0.682 4.994 4.340 -0.048 0.000 0.270 177 Q C -1.637 174.346 176.000 -0.028 0.000 1.020 177 Q CA -0.753 55.067 55.803 0.027 0.000 0.785 177 Q CB 2.397 31.159 28.738 0.040 0.000 1.259 177 Q HN 0.768 nan 8.270 nan 0.000 0.452 178 V N 0.625 120.500 119.914 -0.065 0.000 2.789 178 V HA 0.718 4.809 4.120 -0.048 0.000 0.311 178 V C -0.024 176.033 176.094 -0.061 0.000 1.073 178 V CA -0.841 61.379 62.300 -0.133 0.000 0.921 178 V CB 1.438 33.077 31.823 -0.307 0.000 1.009 178 V HN 0.842 nan 8.190 nan 0.000 0.426 179 S N 2.515 118.192 115.700 -0.038 0.000 2.608 179 S HA 0.266 4.708 4.470 -0.048 0.000 0.261 179 S C 0.828 175.465 174.600 0.061 0.000 1.314 179 S CA 0.386 58.599 58.200 0.021 0.000 0.992 179 S CB 0.379 63.601 63.200 0.037 0.000 0.935 179 S HN 1.177 nan 8.310 nan 0.000 0.564 180 Y N 0.783 121.064 120.300 -0.032 0.000 2.114 180 Y HA -0.164 4.357 4.550 -0.048 0.000 0.282 180 Y C 2.455 178.382 175.900 0.044 0.000 1.165 180 Y CA 2.388 60.489 58.100 0.000 0.000 1.148 180 Y CB -0.616 37.834 38.460 -0.018 0.000 0.972 180 Y HN 0.936 nan 8.280 nan 0.000 0.504 181 E N -0.532 119.622 120.200 -0.078 0.000 2.106 181 E HA -0.251 4.071 4.350 -0.048 0.000 0.192 181 E C 2.212 178.711 176.600 -0.168 0.000 0.984 181 E CA 1.216 57.499 56.400 -0.196 0.000 0.806 181 E CB -0.071 29.592 29.700 -0.062 0.000 0.750 181 E HN 0.656 nan 8.360 nan 0.000 0.458 182 Q N -0.719 119.021 119.800 -0.099 0.000 2.079 182 Q HA -0.212 4.099 4.340 -0.048 0.000 0.200 182 Q C 1.939 177.810 176.000 -0.214 0.000 0.974 182 Q CA 1.628 57.346 55.803 -0.140 0.000 0.840 182 Q CB -0.254 28.360 28.738 -0.207 0.000 0.898 182 Q HN 0.408 nan 8.270 nan 0.000 0.430 183 Y N 1.164 121.281 120.300 -0.305 0.000 2.114 183 Y HA -0.273 4.249 4.550 -0.047 0.000 0.282 183 Y C 1.729 177.437 175.900 -0.320 0.000 1.165 183 Y CA 1.587 59.522 58.100 -0.275 0.000 1.148 183 Y CB -0.331 38.012 38.460 -0.195 0.000 0.972 183 Y HN 0.022 nan 8.280 nan 0.000 0.504 184 L N 0.076 120.937 121.223 -0.602 0.000 2.083 184 L HA -0.224 4.087 4.340 -0.048 0.000 0.209 184 L C 2.760 179.087 176.870 -0.905 0.000 1.083 184 L CA 1.770 56.035 54.840 -0.959 0.000 0.752 184 L CB -0.828 40.672 42.059 -0.933 0.000 0.899 184 L HN 0.465 nan 8.230 nan 0.000 0.433 185 S N -1.031 114.375 115.700 -0.490 0.000 2.414 185 S HA -0.116 4.325 4.470 -0.048 0.000 0.227 185 S C 1.965 176.491 174.600 -0.123 0.000 1.022 185 S CA 0.434 58.499 58.200 -0.226 0.000 0.958 185 S CB -0.230 62.923 63.200 -0.077 0.000 0.797 185 S HN 0.254 nan 8.310 nan 0.000 0.493 186 M N 1.387 120.888 119.600 -0.164 0.000 2.115 186 M HA -0.113 4.338 4.480 -0.048 0.000 0.258 186 M C 2.502 178.727 176.300 -0.125 0.000 1.071 186 M CA 2.294 57.538 55.300 -0.094 0.000 1.100 186 M CB -0.707 31.819 32.600 -0.124 0.000 1.292 186 M HN 0.416 nan 8.290 nan 0.000 0.415 187 V N -0.169 119.562 119.914 -0.304 0.000 2.427 187 V HA -0.225 3.867 4.120 -0.048 0.000 0.248 187 V C 2.054 178.165 176.094 0.029 0.000 1.051 187 V CA 1.701 63.877 62.300 -0.206 0.000 1.048 187 V CB -0.686 30.916 31.823 -0.368 0.000 0.666 187 V HN 0.347 nan 8.190 nan 0.000 0.456 188 F N 2.103 121.963 119.950 -0.149 0.000 2.269 188 F HA -0.024 4.474 4.527 -0.048 0.000 0.301 188 F C 2.742 178.507 175.800 -0.058 0.000 1.082 188 F CA 1.407 59.351 58.000 -0.094 0.000 1.360 188 F CB -1.265 37.682 39.000 -0.088 0.000 1.041 188 F HN 0.533 nan 8.300 nan 0.000 0.512 189 S N -0.985 114.794 115.700 0.132 0.000 2.575 189 S HA 0.086 4.527 4.470 -0.048 0.000 0.215 189 S C 1.556 176.188 174.600 0.053 0.000 0.966 189 S CA 0.035 58.280 58.200 0.075 0.000 0.911 189 S CB -0.283 62.954 63.200 0.062 0.000 0.780 189 S HN 0.069 nan 8.310 nan 0.000 0.514 190 I N 0.915 121.517 120.570 0.052 0.000 2.834 190 I HA 0.299 4.440 4.170 -0.048 0.000 0.239 190 I C 1.317 177.458 176.117 0.040 0.000 1.073 190 I CA 0.231 61.557 61.300 0.043 0.000 1.459 190 I CB -1.278 36.745 38.000 0.038 0.000 1.288 190 I HN 0.179 nan 8.210 nan 0.000 0.455 191 V N 0.000 119.942 119.914 0.047 0.000 2.409 191 V HA 0.000 4.091 4.120 -0.048 0.000 0.244 191 V CA 0.000 62.322 62.300 0.037 0.000 1.235 191 V CB 0.000 31.846 31.823 0.039 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556