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 2aee_1_A DATA FIRST_RESID -1 DATA SEQUENCE AAMTLASQIA TQLLDIKAVY LKPEDPFTWA SGIKSPIYTD NRVTLSYPKT DATA SEQUENCE RDLIENGFVE TIKAHFPEVE VIAGTATAGI PHGAIIADKM TLPFAYIRSK DATA SEQUENCE PKXXXXGNQI EGRVLKGQKM VIIEDLISTG GSVLDAAAAA SREGADVLGV DATA SEQUENCE VAIFTYELPK ASQNFKEAGI KLITLSNYTE LIAVAKLQGY ITNDGLHLLK DATA SEQUENCE KFKEDQVNWQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.584 177.584 0.001 0.000 1.274 -1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 -1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 0 A N -0.077 122.744 122.820 0.001 0.000 2.503 0 A HA 0.638 4.960 4.320 0.002 0.000 0.263 0 A C 0.608 178.192 177.584 -0.000 0.000 1.258 0 A CA 0.003 52.040 52.037 0.000 0.000 0.936 0 A CB -0.309 18.692 19.000 0.001 0.000 1.070 0 A HN 0.462 nan 8.150 nan 0.000 0.522 1 M N 1.524 121.124 119.600 -0.000 0.000 2.250 1 M HA 0.214 4.696 4.480 0.002 0.000 0.344 1 M C 1.049 177.346 176.300 -0.004 0.000 1.150 1 M CA -0.210 55.089 55.300 -0.001 0.000 1.147 1 M CB 1.195 33.794 32.600 -0.001 0.000 1.498 1 M HN 0.472 nan 8.290 nan 0.000 0.461 2 T N -0.248 114.303 114.554 -0.005 0.000 2.795 2 T HA 0.033 4.384 4.350 0.002 0.000 0.314 2 T C 0.905 175.597 174.700 -0.013 0.000 1.069 2 T CA -0.678 61.416 62.100 -0.009 0.000 1.071 2 T CB 0.609 69.471 68.868 -0.009 0.000 0.988 2 T HN 0.640 nan 8.240 nan 0.000 0.543 3 L N 2.124 123.336 121.223 -0.018 0.000 2.042 3 L HA 0.033 4.374 4.340 0.002 0.000 0.210 3 L C 2.800 179.651 176.870 -0.032 0.000 1.076 3 L CA 2.438 57.261 54.840 -0.028 0.000 0.749 3 L CB -1.573 40.465 42.059 -0.036 0.000 0.893 3 L HN 0.956 nan 8.230 nan 0.000 0.432 4 A N -1.645 121.159 122.820 -0.027 0.000 1.917 4 A HA -0.242 4.080 4.320 0.002 0.000 0.219 4 A C 2.450 180.033 177.584 -0.002 0.000 1.182 4 A CA 2.274 54.302 52.037 -0.015 0.000 0.633 4 A CB -1.035 17.957 19.000 -0.014 0.000 0.819 4 A HN 0.532 nan 8.150 nan 0.000 0.448 5 S N -0.863 114.833 115.700 -0.005 0.000 2.406 5 S HA -0.124 4.347 4.470 0.002 0.000 0.228 5 S C 2.127 176.719 174.600 -0.013 0.000 1.020 5 S CA 1.222 59.420 58.200 -0.004 0.000 0.965 5 S CB -0.235 62.965 63.200 -0.000 0.000 0.798 5 S HN 0.691 nan 8.310 nan 0.000 0.488 6 Q N 0.580 120.369 119.800 -0.017 0.000 2.050 6 Q HA -0.044 4.297 4.340 0.002 0.000 0.202 6 Q C 2.112 178.089 176.000 -0.038 0.000 0.980 6 Q CA 1.298 57.087 55.803 -0.022 0.000 0.840 6 Q CB -0.341 28.385 28.738 -0.019 0.000 0.898 6 Q HN 0.504 nan 8.270 nan 0.000 0.424 7 I N 0.817 121.361 120.570 -0.043 0.000 2.127 7 I HA -0.316 3.855 4.170 0.002 0.000 0.241 7 I C 2.503 178.571 176.117 -0.082 0.000 1.075 7 I CA 1.084 62.347 61.300 -0.062 0.000 1.334 7 I CB -0.522 37.440 38.000 -0.063 0.000 1.040 7 I HN 0.180 nan 8.210 nan 0.000 0.405 8 A N 0.338 123.125 122.820 -0.055 0.000 1.917 8 A HA -0.254 4.068 4.320 0.002 0.000 0.219 8 A C 2.374 179.874 177.584 -0.139 0.000 1.182 8 A CA 2.656 54.640 52.037 -0.088 0.000 0.633 8 A CB -1.223 17.765 19.000 -0.020 0.000 0.819 8 A HN 0.423 nan 8.150 nan 0.000 0.448 9 T N 0.083 114.583 114.554 -0.089 0.000 2.665 9 T HA -0.216 4.135 4.350 0.002 0.000 0.268 9 T C 2.075 176.706 174.700 -0.114 0.000 1.035 9 T CA 1.883 63.938 62.100 -0.075 0.000 1.151 9 T CB -0.295 68.561 68.868 -0.021 0.000 0.862 9 T HN 0.653 nan 8.240 nan 0.000 0.438 10 Q N 0.199 119.931 119.800 -0.113 0.000 2.123 10 Q HA 0.084 4.426 4.340 0.002 0.000 0.199 10 Q C 2.520 178.393 176.000 -0.211 0.000 0.966 10 Q CA 0.841 56.563 55.803 -0.135 0.000 0.845 10 Q CB -0.326 28.354 28.738 -0.098 0.000 0.907 10 Q HN 0.481 nan 8.270 nan 0.000 0.439 11 L N 0.417 121.503 121.223 -0.229 0.000 2.042 11 L HA -0.225 4.117 4.340 0.002 0.000 0.210 11 L C 2.326 178.982 176.870 -0.357 0.000 1.076 11 L CA 1.107 55.772 54.840 -0.291 0.000 0.749 11 L CB -0.484 41.381 42.059 -0.323 0.000 0.893 11 L HN 0.253 nan 8.230 nan 0.000 0.432 12 L N -0.506 120.474 121.223 -0.405 0.000 2.072 12 L HA -0.207 4.135 4.340 0.002 0.000 0.205 12 L C 2.265 178.867 176.870 -0.446 0.000 1.079 12 L CA 1.247 55.726 54.840 -0.602 0.000 0.752 12 L CB -0.468 40.980 42.059 -1.017 0.000 0.906 12 L HN 0.256 nan 8.230 nan 0.000 0.436 13 D N 0.751 121.001 120.400 -0.249 0.000 2.117 13 D HA -0.196 4.445 4.640 0.002 0.000 0.197 13 D C 1.913 178.105 176.300 -0.180 0.000 0.987 13 D CA 1.223 55.178 54.000 -0.075 0.000 0.829 13 D CB -0.006 40.769 40.800 -0.042 0.000 0.961 13 D HN 0.456 nan 8.370 nan 0.000 0.460 14 I N -2.786 117.585 120.570 -0.332 0.000 3.684 14 I HA 0.184 4.355 4.170 0.002 0.000 0.304 14 I C -0.117 175.754 176.117 -0.410 0.000 1.278 14 I CA -0.042 60.950 61.300 -0.514 0.000 1.272 14 I CB -0.331 37.084 38.000 -0.975 0.000 1.029 14 I HN -0.137 nan 8.210 nan 0.000 0.458 15 K N 0.849 121.008 120.400 -0.402 0.000 3.071 15 K HA -0.223 4.098 4.320 0.002 0.000 0.265 15 K C 1.116 177.426 176.600 -0.483 0.000 1.060 15 K CA 0.383 56.304 56.287 -0.609 0.000 0.767 15 K CB -1.573 30.544 32.500 -0.638 0.000 1.241 15 K HN 0.668 nan 8.250 nan 0.000 0.486 16 A N -0.080 122.536 122.820 -0.340 0.000 2.014 16 A HA 0.096 4.417 4.320 0.002 0.000 0.218 16 A C 0.784 178.249 177.584 -0.198 0.000 1.163 16 A CA 0.990 52.905 52.037 -0.203 0.000 0.652 16 A CB 0.595 19.481 19.000 -0.190 0.000 0.808 16 A HN 0.113 nan 8.150 nan 0.000 0.449 17 V N -0.102 119.632 119.914 -0.300 0.000 2.531 17 V HA 0.425 4.546 4.120 0.002 0.000 0.301 17 V C -1.432 174.537 176.094 -0.209 0.000 1.034 17 V CA -0.711 61.466 62.300 -0.204 0.000 0.865 17 V CB 1.186 32.834 31.823 -0.292 0.000 0.995 17 V HN 0.350 nan 8.190 nan 0.000 0.424 18 Y N 4.637 124.978 120.300 0.069 0.000 2.360 18 Y HA 0.696 5.247 4.550 0.002 0.000 0.337 18 Y C -0.027 176.006 175.900 0.222 0.000 1.039 18 Y CA -0.852 57.344 58.100 0.160 0.000 1.109 18 Y CB 1.651 40.311 38.460 0.334 0.000 1.201 18 Y HN 0.416 nan 8.280 nan 0.000 0.458 19 L N 4.770 126.188 121.223 0.325 0.000 2.298 19 L HA 0.546 4.887 4.340 0.002 0.000 0.284 19 L C -0.345 176.651 176.870 0.209 0.000 1.013 19 L CA -0.704 54.278 54.840 0.235 0.000 0.824 19 L CB 0.968 43.078 42.059 0.084 0.000 1.221 19 L HN 0.501 nan 8.230 nan 0.000 0.418 20 K N 3.954 124.445 120.400 0.153 0.000 3.146 20 K HA 0.248 4.569 4.320 0.002 0.000 0.168 20 K C -2.112 174.460 176.600 -0.046 0.000 1.075 20 K CA -1.351 54.916 56.287 -0.033 0.000 0.843 20 K CB 1.461 33.771 32.500 -0.317 0.000 1.002 20 K HN 0.212 nan 8.250 nan 0.000 0.597 21 P HA -0.127 nan 4.420 nan 0.000 0.219 21 P C 0.439 177.848 177.300 0.181 0.000 1.146 21 P CA 1.220 64.383 63.100 0.105 0.000 0.808 21 P CB 0.460 32.222 31.700 0.103 0.000 0.779 22 E N -1.113 119.129 120.200 0.070 0.000 2.481 22 E HA 0.024 4.375 4.350 0.002 0.000 0.198 22 E C 0.076 176.660 176.600 -0.026 0.000 1.027 22 E CA 0.110 56.528 56.400 0.031 0.000 0.900 22 E CB 0.142 29.857 29.700 0.024 0.000 0.993 22 E HN 0.101 nan 8.360 nan 0.000 0.482 23 D N 1.312 121.673 120.400 -0.066 0.000 2.735 23 D HA 0.119 4.760 4.640 0.002 0.000 0.291 23 D C -2.623 173.529 176.300 -0.247 0.000 1.205 23 D CA -2.170 51.748 54.000 -0.136 0.000 0.777 23 D CB 0.696 41.407 40.800 -0.148 0.000 1.234 23 D HN -0.125 nan 8.370 nan 0.000 0.520 24 P HA 0.208 nan 4.420 nan 0.000 0.272 24 P C -0.097 177.041 177.300 -0.270 0.000 1.230 24 P CA -0.311 62.691 63.100 -0.163 0.000 0.788 24 P CB 0.627 32.430 31.700 0.172 0.000 0.949 25 F N -0.628 119.309 119.950 -0.021 0.000 2.406 25 F HA 0.235 4.763 4.527 0.002 0.000 0.327 25 F C 1.464 177.284 175.800 0.032 0.000 1.153 25 F CA 0.303 58.317 58.000 0.023 0.000 1.218 25 F CB 0.007 39.076 39.000 0.116 0.000 1.215 25 F HN 0.071 nan 8.300 nan 0.000 0.570 26 T N 1.821 116.556 114.554 0.301 0.000 2.758 26 T HA 0.179 4.531 4.350 0.002 0.000 0.285 26 T C -0.445 174.512 174.700 0.429 0.000 0.981 26 T CA -0.455 61.802 62.100 0.263 0.000 0.965 26 T CB 0.304 69.283 68.868 0.185 0.000 0.927 26 T HN 0.270 nan 8.240 nan 0.000 0.448 27 W N 1.868 123.285 121.300 0.195 0.000 1.916 27 W HA 0.683 5.345 4.660 0.002 0.000 0.403 27 W C 0.866 177.467 176.519 0.137 0.000 1.711 27 W CA -1.612 55.835 57.345 0.170 0.000 1.879 27 W CB -0.006 29.557 29.460 0.173 0.000 1.359 27 W HN 0.684 nan 8.180 nan 0.000 0.718 28 A N 0.447 123.460 122.820 0.321 0.000 2.387 28 A HA 0.340 4.661 4.320 0.002 0.000 0.251 28 A C 0.808 178.528 177.584 0.227 0.000 1.113 28 A CA 1.010 53.169 52.037 0.203 0.000 0.794 28 A CB -0.370 18.698 19.000 0.114 0.000 1.069 28 A HN 1.040 nan 8.150 nan 0.000 0.506 29 S N -1.508 114.288 115.700 0.160 0.000 3.261 29 S HA -0.142 4.330 4.470 0.002 0.000 0.287 29 S C 1.545 176.237 174.600 0.153 0.000 1.281 29 S CA 1.650 59.938 58.200 0.146 0.000 1.053 29 S CB -1.899 61.393 63.200 0.153 0.000 1.251 29 S HN 2.789 nan 8.310 nan 0.000 0.659 30 G N 0.057 108.954 108.800 0.162 0.000 2.159 30 G HA2 -0.308 3.653 3.960 0.002 0.000 0.256 30 G HA3 -0.308 3.653 3.960 0.002 0.000 0.256 30 G C 0.040 175.036 174.900 0.161 0.000 0.977 30 G CA 0.281 45.464 45.100 0.139 0.000 0.652 30 G HN 0.751 nan 8.290 nan 0.000 0.531 31 I N 0.917 121.621 120.570 0.223 0.000 2.441 31 I HA 0.268 4.439 4.170 0.002 0.000 0.287 31 I C 0.684 176.919 176.117 0.196 0.000 1.049 31 I CA -0.150 61.295 61.300 0.241 0.000 1.381 31 I CB 0.924 39.126 38.000 0.336 0.000 1.409 31 I HN -0.012 nan 8.210 nan 0.000 0.523 32 K N 4.268 124.789 120.400 0.200 0.000 2.172 32 K HA 0.454 4.775 4.320 0.002 0.000 0.276 32 K C -0.459 176.201 176.600 0.099 0.000 1.013 32 K CA -0.288 56.105 56.287 0.176 0.000 0.913 32 K CB 1.522 34.139 32.500 0.195 0.000 1.055 32 K HN 0.493 nan 8.250 nan 0.000 0.461 33 S N 2.369 117.870 115.700 -0.332 0.000 2.547 33 S HA 0.407 4.879 4.470 0.002 0.000 0.281 33 S C -2.246 171.896 174.600 -0.763 0.000 1.118 33 S CA -1.694 55.777 58.200 -1.215 0.000 0.947 33 S CB 1.251 63.251 63.200 -2.000 0.000 1.053 33 S HN 0.438 nan 8.310 nan 0.000 0.482 34 P HA 0.205 nan 4.420 nan 0.000 0.241 34 P C 0.164 177.375 177.300 -0.149 0.000 1.191 34 P CA 0.280 63.038 63.100 -0.570 0.000 0.771 34 P CB 0.074 31.283 31.700 -0.819 0.000 0.929 35 I N -0.770 119.674 120.570 -0.210 0.000 2.608 35 I HA 0.488 4.660 4.170 0.002 0.000 0.295 35 I C -1.715 174.465 176.117 0.105 0.000 1.049 35 I CA -1.528 59.810 61.300 0.065 0.000 1.063 35 I CB 2.428 40.454 38.000 0.044 0.000 1.248 35 I HN -0.291 nan 8.210 nan 0.000 0.424 36 Y N 5.443 125.632 120.300 -0.186 0.000 2.406 36 Y HA 0.610 5.162 4.550 0.002 0.000 0.340 36 Y C -1.269 174.627 175.900 -0.008 0.000 0.975 36 Y CA -0.335 57.586 58.100 -0.298 0.000 1.056 36 Y CB 2.050 39.821 38.460 -1.148 0.000 1.210 36 Y HN 0.512 nan 8.280 nan 0.000 0.448 37 T N 5.556 119.841 114.554 -0.447 0.000 2.841 37 T HA 0.274 4.625 4.350 0.002 0.000 0.285 37 T C -1.814 172.604 174.700 -0.471 0.000 0.991 37 T CA -0.562 61.369 62.100 -0.282 0.000 0.966 37 T CB 0.929 69.746 68.868 -0.086 0.000 0.962 37 T HN 0.549 nan 8.240 nan 0.000 0.438 38 D N 2.273 122.550 120.400 -0.204 0.000 2.364 38 D HA 0.258 4.899 4.640 0.002 0.000 0.251 38 D C 0.317 176.595 176.300 -0.036 0.000 1.282 38 D CA -0.506 53.435 54.000 -0.098 0.000 0.927 38 D CB 0.398 41.249 40.800 0.086 0.000 1.267 38 D HN 0.175 nan 8.370 nan 0.000 0.531 39 N N 1.365 120.031 118.700 -0.057 0.000 2.515 39 N HA 0.010 4.752 4.740 0.002 0.000 0.185 39 N C 1.385 176.946 175.510 0.084 0.000 1.109 39 N CA 0.245 53.283 53.050 -0.021 0.000 0.903 39 N CB 0.199 38.658 38.487 -0.046 0.000 0.969 39 N HN 0.434 nan 8.380 nan 0.000 0.450 40 R N -0.086 120.461 120.500 0.079 0.000 2.193 40 R HA 0.022 4.364 4.340 0.002 0.000 0.229 40 R C 1.705 178.062 176.300 0.094 0.000 1.110 40 R CA 0.435 56.590 56.100 0.090 0.000 0.988 40 R CB -0.161 30.172 30.300 0.054 0.000 0.871 40 R HN 0.024 nan 8.270 nan 0.000 0.458 41 V N 1.277 121.251 119.914 0.101 0.000 2.490 41 V HA -0.254 3.867 4.120 0.002 0.000 0.250 41 V C 2.627 178.845 176.094 0.208 0.000 1.061 41 V CA 2.313 64.702 62.300 0.149 0.000 1.064 41 V CB -0.753 31.139 31.823 0.115 0.000 0.670 41 V HN 0.557 nan 8.190 nan 0.000 0.461 42 T N -1.334 113.305 114.554 0.141 0.000 2.803 42 T HA -0.198 4.153 4.350 0.002 0.000 0.269 42 T C 1.772 176.590 174.700 0.198 0.000 1.052 42 T CA 1.519 63.717 62.100 0.163 0.000 1.136 42 T CB -0.568 68.377 68.868 0.128 0.000 0.864 42 T HN 0.426 nan 8.240 nan 0.000 0.467 43 L N 1.006 122.314 121.223 0.140 0.000 2.265 43 L HA -0.009 4.333 4.340 0.002 0.000 0.215 43 L C 2.596 179.486 176.870 0.034 0.000 1.117 43 L CA 1.066 55.934 54.840 0.047 0.000 0.782 43 L CB -0.447 41.586 42.059 -0.043 0.000 0.914 43 L HN 0.305 nan 8.230 nan 0.000 0.441 44 S N -2.030 113.711 115.700 0.068 0.000 2.575 44 S HA 0.101 4.573 4.470 0.002 0.000 0.215 44 S C -0.232 174.197 174.600 -0.284 0.000 0.966 44 S CA -0.026 58.118 58.200 -0.092 0.000 0.911 44 S CB 0.019 63.149 63.200 -0.118 0.000 0.780 44 S HN 0.233 nan 8.310 nan 0.000 0.514 45 Y N 0.916 121.217 120.300 0.002 0.000 2.805 45 Y HA 0.348 4.900 4.550 0.002 0.000 0.339 45 Y C -2.216 173.688 175.900 0.006 0.000 1.012 45 Y CA -2.338 55.764 58.100 0.002 0.000 1.262 45 Y CB 1.028 39.487 38.460 -0.001 0.000 1.100 45 Y HN 0.036 nan 8.280 nan 0.000 0.559 46 P HA -0.270 nan 4.420 nan 0.000 0.217 46 P C 1.708 179.051 177.300 0.072 0.000 1.151 46 P CA 1.687 64.819 63.100 0.055 0.000 0.849 46 P CB 0.443 32.154 31.700 0.018 0.000 0.787 47 K N -0.799 119.652 120.400 0.085 0.000 2.026 47 K HA -0.131 4.191 4.320 0.002 0.000 0.208 47 K C 1.768 178.406 176.600 0.064 0.000 1.048 47 K CA 2.068 58.396 56.287 0.068 0.000 0.929 47 K CB -0.632 31.909 32.500 0.069 0.000 0.713 47 K HN 0.063 nan 8.250 nan 0.000 0.439 48 T N 0.692 115.295 114.554 0.082 0.000 2.777 48 T HA -0.109 4.243 4.350 0.002 0.000 0.266 48 T C 1.863 176.605 174.700 0.070 0.000 1.040 48 T CA 1.218 63.349 62.100 0.051 0.000 1.141 48 T CB -0.195 68.688 68.868 0.025 0.000 0.868 48 T HN 0.325 nan 8.240 nan 0.000 0.444 49 R N 0.946 121.511 120.500 0.107 0.000 2.083 49 R HA -0.149 4.192 4.340 0.002 0.000 0.237 49 R C 1.912 178.277 176.300 0.109 0.000 1.137 49 R CA 1.834 58.010 56.100 0.127 0.000 0.951 49 R CB -0.268 30.098 30.300 0.110 0.000 0.851 49 R HN 0.254 nan 8.270 nan 0.000 0.434 50 D N 0.568 121.014 120.400 0.077 0.000 2.117 50 D HA -0.176 4.465 4.640 0.002 0.000 0.197 50 D C 1.841 178.178 176.300 0.061 0.000 0.987 50 D CA 0.861 54.900 54.000 0.065 0.000 0.829 50 D CB -0.234 40.594 40.800 0.046 0.000 0.961 50 D HN 0.160 nan 8.370 nan 0.000 0.460 51 L N 0.727 121.977 121.223 0.045 0.000 2.012 51 L HA -0.150 4.192 4.340 0.002 0.000 0.210 51 L C 2.172 179.050 176.870 0.014 0.000 1.073 51 L CA 1.471 56.324 54.840 0.023 0.000 0.748 51 L CB -0.434 41.629 42.059 0.005 0.000 0.891 51 L HN 0.010 nan 8.230 nan 0.000 0.431 52 I N -0.705 119.878 120.570 0.022 0.000 2.202 52 I HA -0.220 3.951 4.170 0.002 0.000 0.242 52 I C 2.396 178.582 176.117 0.116 0.000 1.091 52 I CA 0.993 62.284 61.300 -0.014 0.000 1.368 52 I CB -0.415 37.593 38.000 0.012 0.000 1.058 52 I HN 0.287 nan 8.210 nan 0.000 0.410 53 E N 0.754 121.090 120.200 0.226 0.000 2.072 53 E HA -0.155 4.196 4.350 0.002 0.000 0.191 53 E C 1.860 178.592 176.600 0.220 0.000 0.985 53 E CA 0.975 57.560 56.400 0.308 0.000 0.801 53 E CB -0.664 29.154 29.700 0.198 0.000 0.750 53 E HN 0.471 nan 8.360 nan 0.000 0.452 54 N N 0.696 119.472 118.700 0.128 0.000 2.166 54 N HA -0.102 4.640 4.740 0.002 0.000 0.186 54 N C 1.912 177.474 175.510 0.086 0.000 1.019 54 N CA 1.354 54.459 53.050 0.092 0.000 0.856 54 N CB -0.599 37.922 38.487 0.057 0.000 0.993 54 N HN 0.295 nan 8.380 nan 0.000 0.426 55 G N 0.235 109.066 108.800 0.051 0.000 2.421 55 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 55 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 55 G C 1.338 176.264 174.900 0.043 0.000 1.171 55 G CA 0.244 45.341 45.100 -0.005 0.000 0.775 55 G HN 0.148 nan 8.290 nan 0.000 0.543 56 F N 0.814 120.786 119.950 0.038 0.000 2.095 56 F HA -0.106 4.422 4.527 0.002 0.000 0.298 56 F C 2.965 178.808 175.800 0.073 0.000 1.104 56 F CA 1.007 59.040 58.000 0.055 0.000 1.232 56 F CB -0.742 38.291 39.000 0.056 0.000 0.987 56 F HN -0.024 nan 8.300 nan 0.000 0.475 57 V N -0.143 119.938 119.914 0.278 0.000 2.332 57 V HA -0.321 3.801 4.120 0.002 0.000 0.248 57 V C 2.346 178.523 176.094 0.138 0.000 1.055 57 V CA 2.249 64.654 62.300 0.174 0.000 1.038 57 V CB -0.665 31.231 31.823 0.122 0.000 0.651 57 V HN 0.388 nan 8.190 nan 0.000 0.450 58 E N 0.510 120.778 120.200 0.114 0.000 2.072 58 E HA -0.238 4.113 4.350 0.002 0.000 0.191 58 E C 2.296 178.945 176.600 0.082 0.000 0.985 58 E CA 1.915 58.359 56.400 0.073 0.000 0.801 58 E CB -0.152 29.576 29.700 0.047 0.000 0.750 58 E HN 0.779 nan 8.360 nan 0.000 0.452 59 T N -1.089 113.540 114.554 0.125 0.000 2.951 59 T HA -0.062 4.289 4.350 0.002 0.000 0.268 59 T C 1.961 176.797 174.700 0.226 0.000 1.073 59 T CA 0.944 63.152 62.100 0.181 0.000 1.134 59 T CB -0.318 68.654 68.868 0.174 0.000 0.884 59 T HN 0.152 nan 8.240 nan 0.000 0.479 60 I N 1.006 121.720 120.570 0.240 0.000 2.233 60 I HA -0.074 4.097 4.170 0.002 0.000 0.243 60 I C 2.796 179.026 176.117 0.188 0.000 1.093 60 I CA 1.221 62.701 61.300 0.299 0.000 1.380 60 I CB -0.227 37.948 38.000 0.292 0.000 1.067 60 I HN 0.183 nan 8.210 nan 0.000 0.413 61 K N 0.900 121.370 120.400 0.118 0.000 2.103 61 K HA -0.166 4.155 4.320 0.002 0.000 0.207 61 K C 2.200 178.792 176.600 -0.013 0.000 1.048 61 K CA 1.576 57.899 56.287 0.059 0.000 0.930 61 K CB -0.254 32.272 32.500 0.044 0.000 0.716 61 K HN 0.339 nan 8.250 nan 0.000 0.444 62 A N 0.674 123.454 122.820 -0.067 0.000 1.874 62 A HA -0.122 4.200 4.320 0.002 0.000 0.214 62 A C 1.626 178.976 177.584 -0.389 0.000 1.189 62 A CA 1.294 53.194 52.037 -0.227 0.000 0.615 62 A CB -0.477 18.347 19.000 -0.294 0.000 0.830 62 A HN 0.286 nan 8.150 nan 0.000 0.443 63 H N -2.699 116.184 119.070 -0.311 0.000 2.431 63 H HA 0.228 4.786 4.556 0.002 0.000 0.295 63 H C -0.307 174.546 175.328 -0.792 0.000 1.038 63 H CA 1.050 56.687 56.048 -0.685 0.000 1.360 63 H CB 0.219 29.332 29.762 -1.082 0.000 1.433 63 H HN 0.458 nan 8.280 nan 0.000 0.536 64 F N 0.709 120.738 119.950 0.132 0.000 2.597 64 F HA 0.286 4.814 4.527 0.002 0.000 0.336 64 F C -1.885 173.949 175.800 0.056 0.000 1.432 64 F CA -2.713 55.339 58.000 0.086 0.000 1.120 64 F CB 1.090 40.144 39.000 0.088 0.000 1.253 64 F HN 0.014 nan 8.300 nan 0.000 0.546 65 P HA -0.199 nan 4.420 nan 0.000 0.222 65 P C 0.994 178.351 177.300 0.095 0.000 1.147 65 P CA 1.447 64.600 63.100 0.088 0.000 0.790 65 P CB 0.261 31.983 31.700 0.037 0.000 0.780 66 E N 0.063 120.331 120.200 0.113 0.000 2.465 66 E HA 0.034 4.386 4.350 0.002 0.000 0.191 66 E C 0.522 177.172 176.600 0.084 0.000 1.053 66 E CA -0.327 56.124 56.400 0.084 0.000 0.869 66 E CB -0.645 29.102 29.700 0.078 0.000 0.977 66 E HN -0.000 nan 8.360 nan 0.000 0.483 67 V N 1.612 121.593 119.914 0.111 0.000 2.720 67 V HA -0.126 3.996 4.120 0.002 0.000 0.307 67 V C 0.659 176.784 176.094 0.052 0.000 1.071 67 V CA 0.926 63.274 62.300 0.080 0.000 1.199 67 V CB 0.708 32.593 31.823 0.104 0.000 0.900 67 V HN 0.269 nan 8.190 nan 0.000 0.494 68 E N 3.875 124.092 120.200 0.028 0.000 2.453 68 E HA 0.314 4.665 4.350 0.002 0.000 0.211 68 E C -0.450 176.160 176.600 0.017 0.000 0.897 68 E CA 0.193 56.606 56.400 0.022 0.000 1.063 68 E CB 1.616 31.323 29.700 0.012 0.000 1.080 68 E HN 0.504 nan 8.360 nan 0.000 0.512 69 V N 1.510 121.429 119.914 0.007 0.000 2.851 69 V HA 0.300 4.422 4.120 0.002 0.000 0.307 69 V C -1.894 174.201 176.094 0.002 0.000 1.129 69 V CA -0.894 61.406 62.300 0.002 0.000 0.932 69 V CB 1.858 33.660 31.823 -0.035 0.000 1.024 69 V HN -0.022 nan 8.190 nan 0.000 0.426 70 I N 5.533 126.130 120.570 0.045 0.000 2.336 70 I HA 0.717 4.888 4.170 0.002 0.000 0.292 70 I C 0.430 176.554 176.117 0.012 0.000 0.991 70 I CA -0.281 61.066 61.300 0.080 0.000 1.227 70 I CB 1.236 39.355 38.000 0.198 0.000 1.366 70 I HN 0.809 nan 8.210 nan 0.000 0.466 71 A N 5.087 127.873 122.820 -0.056 0.000 2.330 71 A HA 0.797 5.119 4.320 0.002 0.000 0.313 71 A C 0.166 177.727 177.584 -0.038 0.000 1.124 71 A CA -0.512 51.406 52.037 -0.198 0.000 0.774 71 A CB 1.280 20.183 19.000 -0.161 0.000 1.198 71 A HN 0.805 nan 8.150 nan 0.000 0.465 72 G N 0.863 109.672 108.800 0.014 0.000 2.400 72 G HA2 0.514 4.476 3.960 0.002 0.000 0.301 72 G HA3 0.514 4.476 3.960 0.002 0.000 0.301 72 G C -0.151 174.807 174.900 0.097 0.000 1.154 72 G CA -0.241 44.963 45.100 0.174 0.000 0.852 72 G HN 0.647 nan 8.290 nan 0.000 0.511 73 T N 1.320 115.921 114.554 0.078 0.000 2.794 73 T HA 0.491 4.843 4.350 0.002 0.000 0.296 73 T C 0.789 175.525 174.700 0.060 0.000 0.949 73 T CA 0.010 62.146 62.100 0.059 0.000 1.101 73 T CB 1.280 70.176 68.868 0.047 0.000 0.905 73 T HN 0.822 nan 8.240 nan 0.000 0.516 74 A N 3.338 126.196 122.820 0.064 0.000 2.477 74 A HA 0.369 4.691 4.320 0.002 0.000 0.246 74 A C 1.365 178.958 177.584 0.015 0.000 1.078 74 A CA -0.273 51.785 52.037 0.034 0.000 0.770 74 A CB 0.030 19.073 19.000 0.072 0.000 1.011 74 A HN 0.874 nan 8.150 nan 0.000 0.494 75 T N 1.977 116.529 114.554 -0.003 0.000 3.034 75 T HA 0.157 4.508 4.350 0.002 0.000 0.248 75 T C 2.182 176.871 174.700 -0.018 0.000 1.040 75 T CA 0.887 62.967 62.100 -0.034 0.000 1.107 75 T CB -0.054 68.790 68.868 -0.040 0.000 0.932 75 T HN 0.866 nan 8.240 nan 0.000 0.474 76 A N 1.384 124.212 122.820 0.012 0.000 2.024 76 A HA 0.127 4.449 4.320 0.002 0.000 0.220 76 A C 2.364 180.022 177.584 0.124 0.000 1.164 76 A CA 1.712 53.779 52.037 0.049 0.000 0.643 76 A CB -1.013 18.017 19.000 0.050 0.000 0.806 76 A HN 0.497 nan 8.150 nan 0.000 0.451 77 G N -0.790 108.076 108.800 0.111 0.000 2.777 77 G HA2 0.099 4.060 3.960 0.002 0.000 0.211 77 G HA3 0.099 4.060 3.960 0.002 0.000 0.211 77 G C 1.351 176.330 174.900 0.131 0.000 1.149 77 G CA 0.571 45.767 45.100 0.160 0.000 0.785 77 G HN 0.465 nan 8.290 nan 0.000 0.536 78 I N 1.285 121.898 120.570 0.070 0.000 2.179 78 I HA -0.085 4.086 4.170 0.002 0.000 0.242 78 I C -0.154 175.923 176.117 -0.067 0.000 1.088 78 I CA 0.970 62.322 61.300 0.087 0.000 1.357 78 I CB -0.635 37.329 38.000 -0.061 0.000 1.051 78 I HN 0.091 nan 8.210 nan 0.000 0.409 79 P HA -0.152 nan 4.420 nan 0.000 0.216 79 P C 1.454 178.554 177.300 -0.333 0.000 1.153 79 P CA 1.543 64.462 63.100 -0.302 0.000 0.848 79 P CB -0.230 31.244 31.700 -0.377 0.000 0.787 80 H N -0.821 118.189 119.070 -0.100 0.000 2.293 80 H HA -0.036 4.522 4.556 0.003 0.000 0.300 80 H C 2.269 177.451 175.328 -0.242 0.000 1.082 80 H CA 1.919 57.892 56.048 -0.126 0.000 1.308 80 H CB -1.269 28.444 29.762 -0.081 0.000 1.375 80 H HN 0.155 nan 8.280 nan 0.000 0.495 81 G N 0.718 109.466 108.800 -0.088 0.000 2.442 81 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 81 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 81 G C 2.017 176.680 174.900 -0.395 0.000 1.141 81 G CA 1.350 46.429 45.100 -0.036 0.000 0.763 81 G HN 0.523 nan 8.290 nan 0.000 0.554 82 A N 0.720 123.007 122.820 -0.888 0.000 1.873 82 A HA 0.083 4.405 4.320 0.002 0.000 0.215 82 A C 2.404 179.677 177.584 -0.519 0.000 1.186 82 A CA 1.253 52.562 52.037 -1.215 0.000 0.616 82 A CB -0.342 18.078 19.000 -0.967 0.000 0.823 82 A HN 0.370 nan 8.150 nan 0.000 0.442 83 I N -0.312 120.066 120.570 -0.320 0.000 2.208 83 I HA -0.281 3.891 4.170 0.002 0.000 0.245 83 I C 2.279 178.334 176.117 -0.102 0.000 1.097 83 I CA 1.408 62.611 61.300 -0.161 0.000 1.363 83 I CB -0.372 37.574 38.000 -0.090 0.000 1.051 83 I HN 0.300 nan 8.210 nan 0.000 0.413 84 I N 0.794 121.303 120.570 -0.101 0.000 2.163 84 I HA -0.312 3.859 4.170 0.002 0.000 0.243 84 I C 2.785 178.891 176.117 -0.017 0.000 1.085 84 I CA 1.517 62.793 61.300 -0.040 0.000 1.347 84 I CB -0.515 37.438 38.000 -0.078 0.000 1.044 84 I HN 0.190 nan 8.210 nan 0.000 0.408 85 A N 0.321 123.120 122.820 -0.035 0.000 1.902 85 A HA -0.305 4.016 4.320 0.002 0.000 0.217 85 A C 1.997 179.583 177.584 0.003 0.000 1.181 85 A CA 2.320 54.375 52.037 0.031 0.000 0.623 85 A CB -0.808 18.259 19.000 0.112 0.000 0.818 85 A HN 0.489 nan 8.150 nan 0.000 0.443 86 D N -0.532 119.838 120.400 -0.049 0.000 2.104 86 D HA -0.174 4.468 4.640 0.002 0.000 0.194 86 D C 1.914 178.209 176.300 -0.008 0.000 0.994 86 D CA 1.813 55.793 54.000 -0.033 0.000 0.830 86 D CB -0.132 40.633 40.800 -0.059 0.000 0.959 86 D HN 0.451 nan 8.370 nan 0.000 0.452 87 K N -0.755 119.642 120.400 -0.005 0.000 2.097 87 K HA -0.065 4.256 4.320 0.002 0.000 0.206 87 K C 1.927 178.542 176.600 0.025 0.000 1.049 87 K CA 1.147 57.443 56.287 0.014 0.000 0.933 87 K CB -0.085 32.430 32.500 0.025 0.000 0.717 87 K HN 0.336 nan 8.250 nan 0.000 0.442 88 M N 0.197 119.816 119.600 0.031 0.000 2.495 88 M HA 0.041 4.523 4.480 0.002 0.000 0.237 88 M C -0.291 176.031 176.300 0.036 0.000 1.131 88 M CA 0.374 55.698 55.300 0.040 0.000 1.032 88 M CB 0.266 32.898 32.600 0.054 0.000 1.513 88 M HN -0.018 nan 8.290 nan 0.000 0.488 89 T N 2.031 116.603 114.554 0.030 0.000 3.795 89 T HA -0.148 4.203 4.350 0.002 0.000 0.370 89 T C -0.238 174.484 174.700 0.038 0.000 0.761 89 T CA 0.596 62.714 62.100 0.029 0.000 1.923 89 T CB -1.874 67.008 68.868 0.023 0.000 1.795 89 T HN 0.382 nan 8.240 nan 0.000 0.762 90 L N -0.120 121.133 121.223 0.050 0.000 2.333 90 L HA 0.547 4.888 4.340 0.002 0.000 0.269 90 L C -1.928 174.991 176.870 0.082 0.000 1.010 90 L CA -2.881 51.995 54.840 0.060 0.000 0.818 90 L CB 1.511 43.609 42.059 0.066 0.000 1.306 90 L HN -0.095 nan 8.230 nan 0.000 0.430 91 P HA -0.062 nan 4.420 nan 0.000 0.264 91 P C -1.165 176.224 177.300 0.148 0.000 1.179 91 P CA 0.326 63.475 63.100 0.081 0.000 0.763 91 P CB 0.230 31.949 31.700 0.032 0.000 0.806 92 F N 2.591 122.544 119.950 0.005 0.000 2.492 92 F HA 0.693 5.221 4.527 0.002 0.000 0.327 92 F C -0.539 175.271 175.800 0.016 0.000 1.079 92 F CA -0.678 57.330 58.000 0.014 0.000 0.967 92 F CB 1.361 40.376 39.000 0.026 0.000 1.169 92 F HN 0.411 nan 8.300 nan 0.000 0.472 93 A N 4.204 126.475 122.820 -0.914 0.000 2.566 93 A HA 0.779 5.101 4.320 0.002 0.000 0.292 93 A C -2.099 174.892 177.584 -0.988 0.000 1.112 93 A CA -0.555 51.049 52.037 -0.722 0.000 0.707 93 A CB 1.254 20.017 19.000 -0.395 0.000 1.302 93 A HN 0.980 nan 8.150 nan 0.000 0.409 94 Y N -1.663 118.286 120.300 -0.584 0.000 2.609 94 Y HA 0.851 5.403 4.550 0.002 0.000 0.342 94 Y C -1.142 174.641 175.900 -0.194 0.000 1.058 94 Y CA -1.576 56.298 58.100 -0.377 0.000 1.055 94 Y CB 1.246 39.596 38.460 -0.184 0.000 1.292 94 Y HN 0.443 nan 8.280 nan 0.000 0.476 95 I N 3.694 124.329 120.570 0.107 0.000 2.411 95 I HA 0.438 4.609 4.170 0.002 0.000 0.284 95 I C -0.390 175.781 176.117 0.090 0.000 1.012 95 I CA -0.868 60.443 61.300 0.020 0.000 1.119 95 I CB 1.426 39.413 38.000 -0.022 0.000 1.261 95 I HN 0.618 nan 8.210 nan 0.000 0.448 96 R N 3.340 123.883 120.500 0.071 0.000 2.738 96 R HA 0.212 4.553 4.340 0.002 0.000 0.268 96 R C 0.986 177.308 176.300 0.036 0.000 1.062 96 R CA -0.371 55.780 56.100 0.084 0.000 1.158 96 R CB 0.390 30.727 30.300 0.061 0.000 1.046 96 R HN 0.557 nan 8.270 nan 0.000 0.493 97 S N 0.574 116.294 115.700 0.032 0.000 2.383 97 S HA -0.122 4.350 4.470 0.002 0.000 0.227 97 S C 0.394 174.995 174.600 0.002 0.000 1.026 97 S CA 1.299 59.506 58.200 0.012 0.000 0.981 97 S CB -0.108 63.099 63.200 0.011 0.000 0.818 97 S HN 0.568 nan 8.310 nan 0.000 0.472 98 K N -0.006 120.397 120.400 0.006 0.000 2.536 98 K HA 0.544 4.866 4.320 0.002 0.000 0.269 98 K C -3.646 172.952 176.600 -0.003 0.000 0.965 98 K CA -2.433 53.852 56.287 -0.002 0.000 0.860 98 K CB 0.762 33.261 32.500 -0.001 0.000 1.423 98 K HN -0.261 nan 8.250 nan 0.000 0.438 99 P HA -0.009 nan 4.420 nan 0.000 0.267 99 P C -0.764 176.532 177.300 -0.007 0.000 1.201 99 P CA -0.131 62.960 63.100 -0.014 0.000 0.775 99 P CB 0.416 32.106 31.700 -0.017 0.000 0.854 106 N N -1.484 117.186 118.700 -0.051 0.000 1.856 106 N HA -0.039 4.702 4.740 0.002 0.000 0.223 106 N C 0.854 176.328 175.510 -0.060 0.000 1.438 106 N CA -0.283 52.735 53.050 -0.052 0.000 0.693 106 N CB 0.227 38.691 38.487 -0.038 0.000 1.051 106 N HN 0.244 nan 8.380 nan 0.000 0.563 107 Q N 0.224 119.984 119.800 -0.067 0.000 2.396 107 Q HA 0.289 4.630 4.340 0.002 0.000 0.220 107 Q C -0.266 175.669 176.000 -0.109 0.000 0.900 107 Q CA 0.148 55.911 55.803 -0.067 0.000 0.925 107 Q CB 0.805 29.514 28.738 -0.048 0.000 1.065 107 Q HN 0.206 nan 8.270 nan 0.000 0.535 108 I N 2.121 122.609 120.570 -0.137 0.000 2.416 108 I HA 0.047 4.219 4.170 0.002 0.000 0.288 108 I C 0.111 176.059 176.117 -0.282 0.000 1.051 108 I CA -0.222 60.959 61.300 -0.198 0.000 1.375 108 I CB 0.687 38.591 38.000 -0.161 0.000 1.407 108 I HN -0.047 nan 8.210 nan 0.000 0.516 109 E N 4.321 124.229 120.200 -0.486 0.000 2.179 109 E HA 0.721 5.072 4.350 0.002 0.000 0.275 109 E C 0.383 176.672 176.600 -0.518 0.000 0.945 109 E CA -0.284 55.752 56.400 -0.606 0.000 0.792 109 E CB 2.006 31.004 29.700 -1.171 0.000 1.125 109 E HN 0.803 nan 8.360 nan 0.000 0.397 110 G N 2.150 110.765 108.800 -0.309 0.000 2.396 110 G HA2 -0.126 3.835 3.960 0.002 0.000 0.254 110 G HA3 -0.126 3.835 3.960 0.002 0.000 0.254 110 G C -0.972 173.841 174.900 -0.145 0.000 1.248 110 G CA -0.654 44.328 45.100 -0.196 0.000 1.033 110 G HN 0.486 nan 8.290 nan 0.000 0.502 111 R N -0.896 119.539 120.500 -0.109 0.000 2.514 111 R HA 0.658 4.999 4.340 0.002 0.000 0.296 111 R C -1.319 174.935 176.300 -0.077 0.000 1.012 111 R CA -0.514 55.536 56.100 -0.082 0.000 0.897 111 R CB 1.964 32.232 30.300 -0.054 0.000 1.184 111 R HN 0.794 nan 8.270 nan 0.000 0.440 112 V N 6.256 126.123 119.914 -0.079 0.000 2.531 112 V HA 0.412 4.534 4.120 0.002 0.000 0.301 112 V C -0.166 175.896 176.094 -0.054 0.000 1.034 112 V CA -0.829 61.428 62.300 -0.071 0.000 0.865 112 V CB 1.797 33.567 31.823 -0.088 0.000 0.995 112 V HN 0.677 nan 8.190 nan 0.000 0.424 113 L N 3.593 124.791 121.223 -0.041 0.000 2.395 113 L HA 0.418 4.759 4.340 0.002 0.000 0.269 113 L C 0.692 177.543 176.870 -0.032 0.000 1.133 113 L CA -0.321 54.500 54.840 -0.032 0.000 0.812 113 L CB 0.570 42.615 42.059 -0.023 0.000 1.125 113 L HN 0.586 nan 8.230 nan 0.000 0.452 114 K N 1.641 122.024 120.400 -0.028 0.000 2.491 114 K HA 0.092 4.413 4.320 0.002 0.000 0.279 114 K C 0.976 177.563 176.600 -0.022 0.000 1.026 114 K CA 1.030 57.301 56.287 -0.026 0.000 1.070 114 K CB 0.102 32.588 32.500 -0.023 0.000 0.887 114 K HN 0.818 nan 8.250 nan 0.000 0.481 115 G N 2.547 111.333 108.800 -0.023 0.000 2.176 115 G HA2 -0.328 3.634 3.960 0.002 0.000 0.253 115 G HA3 -0.328 3.634 3.960 0.002 0.000 0.253 115 G C 0.030 174.920 174.900 -0.017 0.000 0.979 115 G CA 0.391 45.481 45.100 -0.017 0.000 0.641 115 G HN 0.683 nan 8.290 nan 0.000 0.530 116 Q N 0.833 120.619 119.800 -0.022 0.000 2.311 116 Q HA 0.423 4.764 4.340 0.002 0.000 0.272 116 Q C 0.296 176.281 176.000 -0.026 0.000 1.012 116 Q CA 0.148 55.938 55.803 -0.021 0.000 0.891 116 Q CB 0.288 29.010 28.738 -0.027 0.000 1.201 116 Q HN 0.391 nan 8.270 nan 0.000 0.391 117 K N 4.143 124.533 120.400 -0.016 0.000 2.312 117 K HA 0.226 4.547 4.320 0.002 0.000 0.287 117 K C -0.462 176.116 176.600 -0.036 0.000 1.062 117 K CA 0.055 56.330 56.287 -0.019 0.000 0.934 117 K CB 0.754 33.257 32.500 0.005 0.000 1.027 117 K HN 0.578 nan 8.250 nan 0.000 0.478 118 M N 3.413 122.971 119.600 -0.069 0.000 2.456 118 M HA 0.331 4.813 4.480 0.002 0.000 0.324 118 M C -1.454 174.750 176.300 -0.160 0.000 1.124 118 M CA -0.930 54.316 55.300 -0.091 0.000 0.959 118 M CB 1.653 34.199 32.600 -0.090 0.000 1.692 118 M HN 0.246 nan 8.290 nan 0.000 0.444 119 V N 5.837 125.659 119.914 -0.152 0.000 2.459 119 V HA 0.485 4.607 4.120 0.002 0.000 0.295 119 V C -0.320 175.701 176.094 -0.121 0.000 1.029 119 V CA -0.613 61.550 62.300 -0.228 0.000 0.874 119 V CB 1.745 33.461 31.823 -0.178 0.000 0.985 119 V HN 0.777 nan 8.190 nan 0.000 0.438 120 I N 5.568 126.067 120.570 -0.117 0.000 2.359 120 I HA 0.405 4.576 4.170 0.002 0.000 0.294 120 I C -0.565 175.543 176.117 -0.014 0.000 0.987 120 I CA -0.440 60.830 61.300 -0.051 0.000 1.225 120 I CB 1.406 39.384 38.000 -0.036 0.000 1.366 120 I HN 0.330 nan 8.210 nan 0.000 0.466 121 I N 5.346 125.909 120.570 -0.011 0.000 2.359 121 I HA 0.422 4.593 4.170 0.002 0.000 0.294 121 I C -0.050 176.085 176.117 0.030 0.000 0.987 121 I CA -0.435 60.839 61.300 -0.043 0.000 1.225 121 I CB 1.197 39.083 38.000 -0.191 0.000 1.366 121 I HN 0.558 nan 8.210 nan 0.000 0.466 122 E N 3.888 124.138 120.200 0.084 0.000 2.369 122 E HA 0.300 4.651 4.350 0.002 0.000 0.270 122 E C -0.190 176.485 176.600 0.125 0.000 0.909 122 E CA -0.388 56.071 56.400 0.097 0.000 0.775 122 E CB 2.109 31.866 29.700 0.094 0.000 1.270 122 E HN 0.529 nan 8.360 nan 0.000 0.445 123 D N 1.897 122.349 120.400 0.085 0.000 2.429 123 D HA 0.042 4.684 4.640 0.002 0.000 0.242 123 D C -0.246 176.067 176.300 0.022 0.000 1.076 123 D CA 0.380 54.410 54.000 0.051 0.000 0.955 123 D CB 0.106 40.948 40.800 0.070 0.000 1.076 123 D HN 0.253 nan 8.370 nan 0.000 0.448 124 L N 1.366 122.581 121.223 -0.013 0.000 2.341 124 L HA 0.410 4.751 4.340 0.002 0.000 0.278 124 L C -1.056 175.760 176.870 -0.089 0.000 1.005 124 L CA -0.699 54.100 54.840 -0.067 0.000 0.818 124 L CB 1.551 43.524 42.059 -0.144 0.000 1.259 124 L HN -0.004 nan 8.230 nan 0.000 0.418 125 I N 4.681 125.179 120.570 -0.120 0.000 2.297 125 I HA 0.289 4.461 4.170 0.002 0.000 0.291 125 I C 0.762 176.786 176.117 -0.155 0.000 1.033 125 I CA 0.081 61.329 61.300 -0.086 0.000 1.253 125 I CB 0.648 38.605 38.000 -0.071 0.000 1.396 125 I HN 0.819 nan 8.210 nan 0.000 0.476 126 S N 4.147 119.796 115.700 -0.086 0.000 2.440 126 S HA -0.043 4.428 4.470 0.002 0.000 0.194 126 S C 1.731 176.368 174.600 0.061 0.000 0.952 126 S CA 0.778 58.989 58.200 0.019 0.000 0.898 126 S CB -0.295 62.959 63.200 0.091 0.000 0.875 126 S HN 0.747 nan 8.310 nan 0.000 0.581 127 T N -1.331 113.254 114.554 0.051 0.000 3.054 127 T HA 0.379 4.730 4.350 0.002 0.000 0.259 127 T C 1.671 176.419 174.700 0.080 0.000 1.092 127 T CA 1.188 63.319 62.100 0.052 0.000 1.121 127 T CB -0.305 68.576 68.868 0.022 0.000 0.912 127 T HN 0.999 nan 8.240 nan 0.000 0.489 128 G N 0.357 109.216 108.800 0.098 0.000 2.205 128 G HA2 -0.232 3.729 3.960 0.002 0.000 0.261 128 G HA3 -0.232 3.729 3.960 0.002 0.000 0.261 128 G C 1.250 176.112 174.900 -0.064 0.000 0.980 128 G CA 0.210 45.397 45.100 0.145 0.000 0.632 128 G HN 0.954 nan 8.290 nan 0.000 0.533 129 G N 0.687 109.450 108.800 -0.063 0.000 2.513 129 G HA2 -0.108 3.854 3.960 0.002 0.000 0.219 129 G HA3 -0.108 3.854 3.960 0.002 0.000 0.219 129 G C 1.970 176.825 174.900 -0.074 0.000 1.160 129 G CA 2.223 47.271 45.100 -0.087 0.000 0.767 129 G HN 0.898 nan 8.290 nan 0.000 0.571 130 S N -0.479 115.198 115.700 -0.040 0.000 2.348 130 S HA -0.126 4.345 4.470 0.002 0.000 0.221 130 S C 2.339 176.925 174.600 -0.023 0.000 1.033 130 S CA 1.195 59.379 58.200 -0.027 0.000 1.010 130 S CB -0.518 62.675 63.200 -0.013 0.000 0.891 130 S HN 0.184 nan 8.310 nan 0.000 0.442 131 V N 1.869 121.783 119.914 0.000 0.000 2.548 131 V HA -0.020 4.102 4.120 0.002 0.000 0.249 131 V C 1.865 177.934 176.094 -0.042 0.000 1.055 131 V CA 1.217 63.530 62.300 0.022 0.000 1.065 131 V CB -0.449 31.445 31.823 0.119 0.000 0.681 131 V HN 0.427 nan 8.190 nan 0.000 0.462 132 L N -0.272 120.861 121.223 -0.150 0.000 2.046 132 L HA -0.143 4.199 4.340 0.002 0.000 0.208 132 L C 2.365 179.153 176.870 -0.136 0.000 1.077 132 L CA 1.853 56.553 54.840 -0.234 0.000 0.747 132 L CB -0.713 41.113 42.059 -0.389 0.000 0.896 132 L HN 0.326 nan 8.230 nan 0.000 0.432 133 D N 0.172 120.512 120.400 -0.101 0.000 2.144 133 D HA -0.140 4.502 4.640 0.002 0.000 0.200 133 D C 2.237 178.504 176.300 -0.055 0.000 0.978 133 D CA 1.384 55.341 54.000 -0.070 0.000 0.833 133 D CB -0.033 40.735 40.800 -0.054 0.000 0.961 133 D HN 0.306 nan 8.370 nan 0.000 0.470 134 A N 1.203 123.996 122.820 -0.045 0.000 1.908 134 A HA -0.098 4.223 4.320 0.002 0.000 0.218 134 A C 2.338 179.895 177.584 -0.046 0.000 1.181 134 A CA 2.309 54.324 52.037 -0.035 0.000 0.627 134 A CB -0.720 18.270 19.000 -0.017 0.000 0.818 134 A HN 0.244 nan 8.150 nan 0.000 0.445 135 A N -0.244 122.545 122.820 -0.052 0.000 1.902 135 A HA 0.177 4.499 4.320 0.002 0.000 0.217 135 A C 2.510 180.058 177.584 -0.059 0.000 1.181 135 A CA 2.060 54.064 52.037 -0.055 0.000 0.623 135 A CB -1.012 17.954 19.000 -0.056 0.000 0.818 135 A HN 1.063 nan 8.150 nan 0.000 0.443 136 A N -0.020 122.762 122.820 -0.063 0.000 1.877 136 A HA 0.123 4.444 4.320 0.002 0.000 0.216 136 A C 2.526 180.080 177.584 -0.051 0.000 1.186 136 A CA 2.241 54.244 52.037 -0.058 0.000 0.620 136 A CB -1.088 17.876 19.000 -0.061 0.000 0.822 136 A HN 1.078 nan 8.150 nan 0.000 0.443 137 A N -0.207 122.583 122.820 -0.050 0.000 1.902 137 A HA 0.146 4.468 4.320 0.002 0.000 0.217 137 A C 2.517 180.069 177.584 -0.054 0.000 1.181 137 A CA 2.190 54.198 52.037 -0.049 0.000 0.623 137 A CB -1.047 17.925 19.000 -0.046 0.000 0.818 137 A HN 1.088 nan 8.150 nan 0.000 0.443 138 A N -0.568 122.217 122.820 -0.059 0.000 1.902 138 A HA -0.083 4.238 4.320 0.002 0.000 0.217 138 A C 2.451 180.000 177.584 -0.058 0.000 1.181 138 A CA 2.116 54.114 52.037 -0.066 0.000 0.623 138 A CB -0.911 18.047 19.000 -0.071 0.000 0.818 138 A HN 0.455 nan 8.150 nan 0.000 0.443 139 S N -0.570 115.099 115.700 -0.052 0.000 2.368 139 S HA -0.155 4.316 4.470 0.002 0.000 0.225 139 S C 2.065 176.640 174.600 -0.041 0.000 1.030 139 S CA 1.328 59.502 58.200 -0.044 0.000 0.999 139 S CB -0.321 62.854 63.200 -0.041 0.000 0.844 139 S HN 0.584 nan 8.310 nan 0.000 0.459 140 R N 1.018 121.493 120.500 -0.041 0.000 2.105 140 R HA -0.058 4.284 4.340 0.002 0.000 0.239 140 R C 1.611 177.887 176.300 -0.039 0.000 1.135 140 R CA 1.259 57.337 56.100 -0.038 0.000 0.967 140 R CB -0.209 30.069 30.300 -0.038 0.000 0.861 140 R HN 0.503 nan 8.270 nan 0.000 0.442 141 E N -0.995 119.177 120.200 -0.046 0.000 2.476 141 E HA 0.071 4.422 4.350 0.002 0.000 0.191 141 E C 0.656 177.228 176.600 -0.048 0.000 1.064 141 E CA 0.314 56.685 56.400 -0.050 0.000 0.866 141 E CB 0.780 30.443 29.700 -0.061 0.000 0.952 141 E HN 0.561 nan 8.360 nan 0.000 0.492 142 G N 0.785 109.558 108.800 -0.044 0.000 2.192 142 G HA2 -0.233 3.728 3.960 0.002 0.000 0.193 142 G HA3 -0.233 3.728 3.960 0.002 0.000 0.193 142 G C 0.434 175.311 174.900 -0.039 0.000 0.999 142 G CA -0.249 44.828 45.100 -0.038 0.000 0.659 142 G HN 0.433 nan 8.290 nan 0.000 0.503 143 A N 0.249 123.040 122.820 -0.047 0.000 2.483 143 A HA 0.487 4.808 4.320 0.002 0.000 0.238 143 A C 0.216 177.775 177.584 -0.042 0.000 1.070 143 A CA 0.891 52.898 52.037 -0.050 0.000 0.770 143 A CB 0.389 19.352 19.000 -0.062 0.000 1.008 143 A HN 0.476 nan 8.150 nan 0.000 0.497 144 D N 2.062 122.438 120.400 -0.039 0.000 2.467 144 D HA 0.355 4.997 4.640 0.002 0.000 0.220 144 D C -0.620 175.650 176.300 -0.050 0.000 1.103 144 D CA -0.197 53.783 54.000 -0.033 0.000 0.886 144 D CB 0.529 41.317 40.800 -0.020 0.000 1.025 144 D HN 0.132 nan 8.370 nan 0.000 0.514 145 V N 6.078 125.957 119.914 -0.058 0.000 2.439 145 V HA 0.049 4.170 4.120 0.002 0.000 0.271 145 V C 1.774 177.803 176.094 -0.108 0.000 1.040 145 V CA -0.097 62.149 62.300 -0.090 0.000 1.002 145 V CB 0.910 32.687 31.823 -0.077 0.000 1.000 145 V HN 0.560 nan 8.190 nan 0.000 0.477 146 L N 4.207 125.315 121.223 -0.193 0.000 2.179 146 L HA 0.381 4.722 4.340 0.002 0.000 0.208 146 L C 1.188 177.816 176.870 -0.404 0.000 1.096 146 L CA 1.131 55.831 54.840 -0.233 0.000 0.779 146 L CB -0.246 41.648 42.059 -0.275 0.000 0.922 146 L HN 0.858 nan 8.230 nan 0.000 0.443 147 G N -1.221 107.236 108.800 -0.572 0.000 2.315 147 G HA2 0.357 4.319 3.960 0.002 0.000 0.294 147 G HA3 0.357 4.319 3.960 0.002 0.000 0.294 147 G C -1.984 172.705 174.900 -0.353 0.000 1.300 147 G CA -0.613 44.217 45.100 -0.450 0.000 0.843 147 G HN -0.294 nan 8.290 nan 0.000 0.527 148 V N -0.364 119.501 119.914 -0.081 0.000 2.735 148 V HA 0.747 4.868 4.120 0.002 0.000 0.310 148 V C -0.263 175.890 176.094 0.099 0.000 1.061 148 V CA -0.703 61.611 62.300 0.025 0.000 0.913 148 V CB 1.732 33.648 31.823 0.156 0.000 1.005 148 V HN 0.816 nan 8.190 nan 0.000 0.428 149 V N 2.915 122.919 119.914 0.150 0.000 2.540 149 V HA 0.927 5.048 4.120 0.002 0.000 0.302 149 V C 0.137 176.422 176.094 0.318 0.000 1.035 149 V CA -0.422 62.029 62.300 0.253 0.000 0.873 149 V CB 1.578 33.657 31.823 0.426 0.000 0.992 149 V HN 1.061 nan 8.190 nan 0.000 0.428 150 A N 3.484 126.424 122.820 0.200 0.000 2.430 150 A HA 0.830 5.151 4.320 0.002 0.000 0.300 150 A C 0.570 178.165 177.584 0.018 0.000 1.124 150 A CA -0.670 51.471 52.037 0.173 0.000 0.766 150 A CB 1.214 20.234 19.000 0.034 0.000 1.328 150 A HN 0.721 nan 8.150 nan 0.000 0.424 151 I N -0.693 119.885 120.570 0.013 0.000 2.252 151 I HA 0.017 4.188 4.170 0.002 0.000 0.245 151 I C 0.316 176.430 176.117 -0.005 0.000 1.102 151 I CA 1.608 62.815 61.300 -0.155 0.000 1.385 151 I CB -0.024 37.896 38.000 -0.134 0.000 1.064 151 I HN 0.554 nan 8.210 nan 0.000 0.414 152 F N -0.635 119.220 119.950 -0.159 0.000 2.654 152 F HA 0.475 5.004 4.527 0.003 0.000 0.308 152 F C -0.535 175.171 175.800 -0.157 0.000 1.108 152 F CA -0.696 57.218 58.000 -0.144 0.000 0.957 152 F CB 1.932 40.848 39.000 -0.140 0.000 1.309 152 F HN -0.401 nan 8.300 nan 0.000 0.446 153 T N 3.416 117.497 114.554 -0.789 0.000 2.916 153 T HA 0.340 4.692 4.350 0.002 0.000 0.298 153 T C -0.238 174.120 174.700 -0.569 0.000 1.031 153 T CA -0.217 61.559 62.100 -0.540 0.000 0.993 153 T CB 0.726 69.394 68.868 -0.334 0.000 1.045 153 T HN 0.477 nan 8.240 nan 0.000 0.454 154 Y N 2.021 122.191 120.300 -0.217 0.000 2.632 154 Y HA 0.184 4.735 4.550 0.002 0.000 0.301 154 Y C 1.622 177.355 175.900 -0.278 0.000 1.172 154 Y CA 0.182 58.180 58.100 -0.170 0.000 1.328 154 Y CB -0.805 37.629 38.460 -0.044 0.000 1.016 154 Y HN 0.834 nan 8.280 nan 0.000 0.529 155 E N -0.961 119.186 120.200 -0.089 0.000 2.476 155 E HA -0.244 4.107 4.350 0.002 0.000 0.251 155 E C -0.720 175.823 176.600 -0.095 0.000 1.130 155 E CA -0.037 56.305 56.400 -0.096 0.000 0.736 155 E CB -1.846 27.812 29.700 -0.071 0.000 1.298 155 E HN 0.171 nan 8.360 nan 0.000 0.400 156 L N 0.204 121.386 121.223 -0.067 0.000 2.453 156 L HA 0.074 4.416 4.340 0.002 0.000 0.272 156 L C -0.953 175.891 176.870 -0.044 0.000 1.182 156 L CA -0.956 53.839 54.840 -0.075 0.000 0.858 156 L CB 0.129 42.169 42.059 -0.031 0.000 1.120 156 L HN -0.114 nan 8.230 nan 0.000 0.474 157 P HA -0.180 nan 4.420 nan 0.000 0.218 157 P C 1.318 178.618 177.300 -0.001 0.000 1.148 157 P CA 0.829 63.914 63.100 -0.025 0.000 0.822 157 P CB 0.292 31.974 31.700 -0.031 0.000 0.784 158 K N 0.408 120.807 120.400 -0.002 0.000 2.152 158 K HA -0.086 4.236 4.320 0.002 0.000 0.206 158 K C 1.866 178.493 176.600 0.044 0.000 1.048 158 K CA 1.673 57.968 56.287 0.013 0.000 0.933 158 K CB -1.204 31.300 32.500 0.007 0.000 0.721 158 K HN -0.008 nan 8.250 nan 0.000 0.447 159 A N -0.414 122.447 122.820 0.069 0.000 1.898 159 A HA -0.089 4.233 4.320 0.002 0.000 0.216 159 A C 2.300 180.026 177.584 0.237 0.000 1.181 159 A CA 1.926 54.062 52.037 0.165 0.000 0.620 159 A CB -0.795 18.293 19.000 0.146 0.000 0.819 159 A HN 0.328 nan 8.150 nan 0.000 0.442 160 S N -0.709 115.060 115.700 0.115 0.000 2.353 160 S HA -0.249 4.223 4.470 0.002 0.000 0.222 160 S C 2.178 176.846 174.600 0.114 0.000 1.035 160 S CA 1.633 59.891 58.200 0.097 0.000 1.025 160 S CB -0.354 62.864 63.200 0.030 0.000 0.902 160 S HN 0.718 nan 8.310 nan 0.000 0.440 161 Q N 1.077 120.920 119.800 0.070 0.000 2.061 161 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 161 Q C 1.851 177.876 176.000 0.041 0.000 0.984 161 Q CA 1.786 57.616 55.803 0.046 0.000 0.846 161 Q CB -0.274 28.477 28.738 0.022 0.000 0.902 161 Q HN 0.633 nan 8.270 nan 0.000 0.421 162 N N -0.969 117.751 118.700 0.034 0.000 2.069 162 N HA -0.161 4.581 4.740 0.002 0.000 0.191 162 N C 1.614 177.061 175.510 -0.106 0.000 1.031 162 N CA 1.337 54.352 53.050 -0.059 0.000 0.852 162 N CB -0.166 38.254 38.487 -0.111 0.000 1.018 162 N HN 0.162 nan 8.380 nan 0.000 0.423 163 F N 1.535 121.476 119.950 -0.015 0.000 2.113 163 F HA -0.094 4.435 4.527 0.002 0.000 0.297 163 F C 2.489 178.286 175.800 -0.006 0.000 1.103 163 F CA 1.089 59.083 58.000 -0.011 0.000 1.248 163 F CB -0.206 38.787 39.000 -0.011 0.000 0.999 163 F HN -0.066 nan 8.300 nan 0.000 0.475 164 K N 0.724 121.224 120.400 0.167 0.000 2.009 164 K HA -0.226 4.095 4.320 0.002 0.000 0.210 164 K C 1.888 178.515 176.600 0.045 0.000 1.049 164 K CA 2.005 58.347 56.287 0.091 0.000 0.929 164 K CB -0.251 32.290 32.500 0.068 0.000 0.714 164 K HN 0.276 nan 8.250 nan 0.000 0.440 165 E N -0.284 119.928 120.200 0.021 0.000 2.160 165 E HA -0.184 4.167 4.350 0.002 0.000 0.195 165 E C 1.799 178.387 176.600 -0.020 0.000 0.991 165 E CA 1.028 57.426 56.400 -0.004 0.000 0.810 165 E CB -0.074 29.617 29.700 -0.016 0.000 0.742 165 E HN 0.460 nan 8.360 nan 0.000 0.466 166 A N 0.354 123.150 122.820 -0.040 0.000 2.119 166 A HA 0.169 4.491 4.320 0.002 0.000 0.216 166 A C 1.795 179.370 177.584 -0.015 0.000 1.152 166 A CA 0.877 52.878 52.037 -0.060 0.000 0.708 166 A CB -0.307 18.606 19.000 -0.146 0.000 0.805 166 A HN 0.326 nan 8.150 nan 0.000 0.460 167 G N -0.907 107.907 108.800 0.022 0.000 2.198 167 G HA2 -0.219 3.743 3.960 0.002 0.000 0.257 167 G HA3 -0.219 3.743 3.960 0.002 0.000 0.257 167 G C -0.058 174.886 174.900 0.073 0.000 1.042 167 G CA 0.444 45.571 45.100 0.045 0.000 0.791 167 G HN 0.490 nan 8.290 nan 0.000 0.502 168 I N -0.096 120.546 120.570 0.121 0.000 2.406 168 I HA 0.351 4.523 4.170 0.002 0.000 0.290 168 I C 0.471 176.759 176.117 0.284 0.000 0.999 168 I CA -0.979 60.431 61.300 0.183 0.000 1.124 168 I CB 1.794 39.892 38.000 0.163 0.000 1.289 168 I HN 0.095 nan 8.210 nan 0.000 0.441 169 K N 6.103 126.629 120.400 0.212 0.000 2.322 169 K HA 0.415 4.736 4.320 0.002 0.000 0.283 169 K C -1.181 175.494 176.600 0.125 0.000 1.042 169 K CA -0.399 55.999 56.287 0.185 0.000 0.958 169 K CB 0.846 33.506 32.500 0.266 0.000 0.984 169 K HN 0.424 nan 8.250 nan 0.000 0.473 170 L N 5.858 127.024 121.223 -0.096 0.000 2.341 170 L HA 0.541 4.883 4.340 0.002 0.000 0.278 170 L C -1.550 175.185 176.870 -0.224 0.000 1.005 170 L CA -0.443 54.209 54.840 -0.314 0.000 0.818 170 L CB 1.361 42.848 42.059 -0.954 0.000 1.259 170 L HN 0.642 nan 8.230 nan 0.000 0.418 171 I N 3.275 123.755 120.570 -0.151 0.000 2.569 171 I HA 0.692 4.863 4.170 0.002 0.000 0.296 171 I C -0.071 175.955 176.117 -0.152 0.000 1.028 171 I CA -0.084 61.090 61.300 -0.209 0.000 1.082 171 I CB 2.419 40.236 38.000 -0.306 0.000 1.264 171 I HN 0.770 nan 8.210 nan 0.000 0.429 172 T N 2.682 117.131 114.554 -0.175 0.000 2.907 172 T HA 0.579 4.930 4.350 0.002 0.000 0.292 172 T C 0.687 175.286 174.700 -0.169 0.000 1.043 172 T CA -0.793 61.208 62.100 -0.164 0.000 1.003 172 T CB 1.282 70.034 68.868 -0.193 0.000 1.084 172 T HN 0.413 nan 8.240 nan 0.000 0.483 173 L N 0.660 121.755 121.223 -0.213 0.000 2.162 173 L HA 0.233 4.574 4.340 0.002 0.000 0.205 173 L C 1.444 178.245 176.870 -0.116 0.000 1.086 173 L CA 0.467 55.177 54.840 -0.216 0.000 0.778 173 L CB -0.145 41.688 42.059 -0.376 0.000 0.928 173 L HN 0.777 nan 8.230 nan 0.000 0.446 174 S N -0.776 114.887 115.700 -0.061 0.000 2.685 174 S HA 0.550 5.021 4.470 0.002 0.000 0.282 174 S C -1.594 172.961 174.600 -0.076 0.000 1.159 174 S CA -0.824 57.395 58.200 0.032 0.000 0.833 174 S CB 1.737 65.039 63.200 0.171 0.000 1.151 174 S HN 0.423 nan 8.310 nan 0.000 0.485 175 N N 0.319 118.958 118.700 -0.102 0.000 2.823 175 N HA 0.147 4.888 4.740 0.002 0.000 0.251 175 N C -0.206 175.168 175.510 -0.226 0.000 1.392 175 N CA -0.592 52.184 53.050 -0.456 0.000 0.864 175 N CB 0.599 38.950 38.487 -0.228 0.000 1.481 175 N HN 0.581 nan 8.380 nan 0.000 0.508 176 Y N 1.645 121.691 120.300 -0.423 0.000 2.114 176 Y HA -0.229 4.322 4.550 0.002 0.000 0.282 176 Y C 2.376 178.325 175.900 0.081 0.000 1.165 176 Y CA 2.845 60.966 58.100 0.034 0.000 1.148 176 Y CB -0.403 38.090 38.460 0.055 0.000 0.972 176 Y HN 0.701 nan 8.280 nan 0.000 0.504 177 T N -0.398 114.249 114.554 0.154 0.000 2.708 177 T HA -0.228 4.123 4.350 0.002 0.000 0.266 177 T C 1.660 176.371 174.700 0.019 0.000 1.037 177 T CA 1.735 63.881 62.100 0.076 0.000 1.146 177 T CB -0.284 68.629 68.868 0.074 0.000 0.865 177 T HN 0.321 nan 8.240 nan 0.000 0.435 178 E N 0.554 120.771 120.200 0.029 0.000 2.106 178 E HA -0.000 4.351 4.350 0.002 0.000 0.192 178 E C 2.007 178.622 176.600 0.025 0.000 0.984 178 E CA 0.497 56.912 56.400 0.025 0.000 0.806 178 E CB -0.302 29.417 29.700 0.031 0.000 0.750 178 E HN 0.421 nan 8.360 nan 0.000 0.458 179 L N 0.714 121.975 121.223 0.063 0.000 2.056 179 L HA -0.089 4.253 4.340 0.002 0.000 0.207 179 L C 2.275 179.103 176.870 -0.069 0.000 1.078 179 L CA 1.472 56.330 54.840 0.030 0.000 0.749 179 L CB -0.332 41.823 42.059 0.160 0.000 0.901 179 L HN 0.351 nan 8.230 nan 0.000 0.433 180 I N -2.552 117.931 120.570 -0.145 0.000 2.394 180 I HA -0.093 4.078 4.170 0.002 0.000 0.251 180 I C 2.421 178.504 176.117 -0.056 0.000 1.136 180 I CA 1.187 62.393 61.300 -0.157 0.000 1.425 180 I CB -0.835 36.993 38.000 -0.287 0.000 1.079 180 I HN 0.179 nan 8.210 nan 0.000 0.425 181 A N 1.593 124.394 122.820 -0.032 0.000 1.877 181 A HA -0.087 4.235 4.320 0.002 0.000 0.216 181 A C 2.437 180.030 177.584 0.015 0.000 1.186 181 A CA 2.078 54.116 52.037 0.002 0.000 0.620 181 A CB -1.137 17.867 19.000 0.007 0.000 0.822 181 A HN 0.324 nan 8.150 nan 0.000 0.443 182 V N -0.160 119.759 119.914 0.010 0.000 2.427 182 V HA -0.223 3.899 4.120 0.002 0.000 0.248 182 V C 3.049 179.182 176.094 0.065 0.000 1.051 182 V CA 1.829 64.144 62.300 0.026 0.000 1.048 182 V CB -1.045 30.780 31.823 0.003 0.000 0.666 182 V HN 0.626 nan 8.190 nan 0.000 0.456 183 A N 0.223 123.065 122.820 0.036 0.000 1.908 183 A HA -0.297 4.025 4.320 0.002 0.000 0.218 183 A C 2.218 179.901 177.584 0.164 0.000 1.181 183 A CA 2.473 54.581 52.037 0.118 0.000 0.627 183 A CB -0.477 18.531 19.000 0.013 0.000 0.818 183 A HN 0.518 nan 8.150 nan 0.000 0.445 184 K N -0.378 120.072 120.400 0.082 0.000 2.062 184 K HA -0.037 4.284 4.320 0.002 0.000 0.205 184 K C 1.740 178.376 176.600 0.060 0.000 1.051 184 K CA 1.404 57.732 56.287 0.067 0.000 0.941 184 K CB -0.585 31.942 32.500 0.046 0.000 0.719 184 K HN 0.289 nan 8.250 nan 0.000 0.440 185 L N 1.171 122.428 121.223 0.057 0.000 2.079 185 L HA -0.135 4.206 4.340 0.002 0.000 0.210 185 L C 1.653 178.547 176.870 0.041 0.000 1.081 185 L CA 1.870 56.735 54.840 0.042 0.000 0.752 185 L CB -0.339 41.743 42.059 0.038 0.000 0.896 185 L HN 0.346 nan 8.230 nan 0.000 0.433 186 Q N -1.022 118.826 119.800 0.080 0.000 2.319 186 Q HA 0.256 4.598 4.340 0.002 0.000 0.202 186 Q C 1.135 177.090 176.000 -0.075 0.000 0.896 186 Q CA 0.488 56.322 55.803 0.052 0.000 0.942 186 Q CB 0.429 29.285 28.738 0.197 0.000 1.083 186 Q HN 0.657 nan 8.270 nan 0.000 0.510 187 G N 0.146 108.934 108.800 -0.020 0.000 2.141 187 G HA2 -0.310 3.651 3.960 0.002 0.000 0.242 187 G HA3 -0.310 3.651 3.960 0.002 0.000 0.242 187 G C 0.244 175.079 174.900 -0.109 0.000 0.982 187 G CA 0.137 45.191 45.100 -0.076 0.000 0.662 187 G HN 0.417 nan 8.290 nan 0.000 0.527 188 Y N 0.276 120.575 120.300 -0.002 0.000 2.439 188 Y HA 0.305 4.856 4.550 0.002 0.000 0.292 188 Y C 1.900 177.808 175.900 0.014 0.000 1.130 188 Y CA 1.408 59.510 58.100 0.004 0.000 1.254 188 Y CB 0.151 38.608 38.460 -0.005 0.000 1.000 188 Y HN 0.674 nan 8.280 nan 0.000 0.554 189 I N -3.252 117.406 120.570 0.146 0.000 2.894 189 I HA 0.552 4.723 4.170 0.002 0.000 0.302 189 I C -0.179 175.976 176.117 0.064 0.000 1.188 189 I CA -1.170 60.187 61.300 0.095 0.000 1.014 189 I CB 2.142 40.192 38.000 0.083 0.000 1.242 189 I HN -0.181 nan 8.210 nan 0.000 0.430 190 T N -0.475 114.112 114.554 0.055 0.000 2.824 190 T HA 0.300 4.652 4.350 0.002 0.000 0.277 190 T C 0.805 175.538 174.700 0.056 0.000 0.975 190 T CA -0.531 61.596 62.100 0.045 0.000 0.966 190 T CB 0.927 69.818 68.868 0.039 0.000 1.054 190 T HN 0.676 nan 8.240 nan 0.000 0.533 191 N N 0.938 119.667 118.700 0.048 0.000 2.104 191 N HA -0.127 4.614 4.740 0.002 0.000 0.190 191 N C 1.359 176.922 175.510 0.090 0.000 1.024 191 N CA 1.365 54.450 53.050 0.059 0.000 0.853 191 N CB -0.568 37.941 38.487 0.037 0.000 1.008 191 N HN 0.617 nan 8.380 nan 0.000 0.424 192 D N 0.005 120.454 120.400 0.080 0.000 2.123 192 D HA -0.084 4.558 4.640 0.002 0.000 0.196 192 D C 1.921 178.318 176.300 0.161 0.000 0.992 192 D CA 1.165 55.236 54.000 0.119 0.000 0.833 192 D CB -0.673 40.176 40.800 0.082 0.000 0.954 192 D HN 0.331 nan 8.370 nan 0.000 0.455 193 G N 0.823 109.692 108.800 0.116 0.000 2.418 193 G HA2 -0.220 3.742 3.960 0.002 0.000 0.217 193 G HA3 -0.220 3.742 3.960 0.002 0.000 0.217 193 G C 1.613 176.577 174.900 0.108 0.000 1.158 193 G CA 0.631 45.797 45.100 0.111 0.000 0.771 193 G HN 0.260 nan 8.290 nan 0.000 0.545 194 L N 0.310 121.594 121.223 0.102 0.000 2.046 194 L HA -0.052 4.290 4.340 0.002 0.000 0.208 194 L C 2.544 179.494 176.870 0.133 0.000 1.077 194 L CA 2.617 57.510 54.840 0.089 0.000 0.747 194 L CB -0.883 41.223 42.059 0.079 0.000 0.896 194 L HN 0.440 nan 8.230 nan 0.000 0.432 195 H N -0.853 118.264 119.070 0.078 0.000 2.352 195 H HA -0.172 4.385 4.556 0.002 0.000 0.299 195 H C 1.996 177.411 175.328 0.144 0.000 1.097 195 H CA 2.400 58.506 56.048 0.096 0.000 1.311 195 H CB -0.219 29.591 29.762 0.080 0.000 1.377 195 H HN 0.420 nan 8.280 nan 0.000 0.504 196 L N -0.529 120.744 121.223 0.084 0.000 2.072 196 L HA -0.106 4.235 4.340 0.002 0.000 0.205 196 L C 2.513 179.460 176.870 0.128 0.000 1.079 196 L CA 0.783 55.714 54.840 0.150 0.000 0.752 196 L CB -0.312 41.952 42.059 0.342 0.000 0.906 196 L HN 0.287 nan 8.230 nan 0.000 0.436 197 L N -0.294 120.970 121.223 0.068 0.000 2.079 197 L HA -0.252 4.090 4.340 0.002 0.000 0.210 197 L C 2.598 179.603 176.870 0.224 0.000 1.081 197 L CA 1.475 56.364 54.840 0.083 0.000 0.752 197 L CB -0.419 41.639 42.059 -0.001 0.000 0.896 197 L HN 0.200 nan 8.230 nan 0.000 0.433 198 K N -0.144 120.339 120.400 0.138 0.000 2.057 198 K HA -0.159 4.163 4.320 0.002 0.000 0.206 198 K C 2.131 178.776 176.600 0.075 0.000 1.050 198 K CA 1.153 57.521 56.287 0.134 0.000 0.935 198 K CB -0.057 32.497 32.500 0.090 0.000 0.715 198 K HN 0.257 nan 8.250 nan 0.000 0.439 199 K N 0.263 120.676 120.400 0.023 0.000 2.057 199 K HA -0.163 4.159 4.320 0.002 0.000 0.207 199 K C 2.004 178.672 176.600 0.114 0.000 1.049 199 K CA 1.384 57.705 56.287 0.057 0.000 0.931 199 K CB -0.283 32.252 32.500 0.058 0.000 0.714 199 K HN 0.052 nan 8.250 nan 0.000 0.440 200 F N 2.658 122.559 119.950 -0.082 0.000 2.120 200 F HA -0.251 4.278 4.527 0.003 0.000 0.300 200 F C 2.298 177.921 175.800 -0.296 0.000 1.095 200 F CA 1.641 59.426 58.000 -0.359 0.000 1.249 200 F CB -0.096 38.416 39.000 -0.813 0.000 0.995 200 F HN -0.117 nan 8.300 nan 0.000 0.480 201 K N 0.285 120.525 120.400 -0.267 0.000 2.057 201 K HA -0.219 4.102 4.320 0.002 0.000 0.207 201 K C 2.004 178.441 176.600 -0.272 0.000 1.049 201 K CA 1.932 57.978 56.287 -0.401 0.000 0.931 201 K CB -0.239 32.118 32.500 -0.238 0.000 0.714 201 K HN 0.394 nan 8.250 nan 0.000 0.440 202 E N -0.143 119.973 120.200 -0.141 0.000 2.110 202 E HA -0.150 4.202 4.350 0.002 0.000 0.193 202 E C -0.057 176.482 176.600 -0.103 0.000 0.988 202 E CA 0.933 57.281 56.400 -0.086 0.000 0.804 202 E CB 0.152 29.838 29.700 -0.022 0.000 0.745 202 E HN 0.191 nan 8.360 nan 0.000 0.458 203 D N -1.487 118.837 120.400 -0.126 0.000 2.419 203 D HA 0.043 4.684 4.640 0.002 0.000 0.219 203 D C -0.239 176.015 176.300 -0.076 0.000 1.349 203 D CA -0.098 53.856 54.000 -0.076 0.000 0.964 203 D CB 0.792 41.600 40.800 0.014 0.000 1.463 203 D HN -0.168 nan 8.370 nan 0.000 0.573 204 Q N 1.467 121.146 119.800 -0.202 0.000 2.369 204 Q HA -0.024 4.317 4.340 0.002 0.000 0.206 204 Q C 1.766 177.916 176.000 0.249 0.000 0.963 204 Q CA 0.946 56.621 55.803 -0.214 0.000 0.894 204 Q CB 0.802 29.335 28.738 -0.342 0.000 0.965 204 Q HN 0.455 nan 8.270 nan 0.000 0.475 205 V N -0.097 119.923 119.914 0.177 0.000 2.575 205 V HA 0.008 4.130 4.120 0.002 0.000 0.242 205 V C 0.896 177.075 176.094 0.142 0.000 1.045 205 V CA 1.101 63.505 62.300 0.172 0.000 1.065 205 V CB 0.150 32.028 31.823 0.091 0.000 0.717 205 V HN 0.290 nan 8.190 nan 0.000 0.467 206 N N 0.520 119.295 118.700 0.125 0.000 2.273 206 N HA 0.076 4.817 4.740 0.002 0.000 0.231 206 N C 1.278 176.817 175.510 0.049 0.000 1.134 206 N CA 0.474 53.547 53.050 0.038 0.000 0.856 206 N CB 0.035 38.538 38.487 0.026 0.000 1.068 206 N HN 0.900 nan 8.380 nan 0.000 0.510 207 W N 1.084 122.397 121.300 0.021 0.000 2.465 207 W HA 0.049 4.710 4.660 0.001 0.000 0.268 207 W C 0.399 176.924 176.519 0.009 0.000 1.242 207 W CA -0.070 57.291 57.345 0.026 0.000 1.248 207 W CB -0.479 29.048 29.460 0.112 0.000 1.118 207 W HN -0.014 nan 8.180 nan 0.000 0.587 208 Q N 0.000 119.412 119.800 -0.647 0.000 2.315 208 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 208 Q CA 0.000 55.385 55.803 -0.697 0.000 1.022 208 Q CB 0.000 28.164 28.738 -0.956 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481