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 1qai_1_B DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE K 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 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.667 174.700 -0.055 0.000 1.109 24 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 24 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 25 W N 2.474 123.819 121.300 0.074 0.000 2.825 25 W HA 0.404 5.063 4.660 -0.001 0.000 0.243 25 W C 1.625 178.363 176.519 0.365 0.000 1.293 25 W CA 0.312 57.820 57.345 0.272 0.000 1.403 25 W CB -0.259 29.369 29.460 0.279 0.000 1.134 25 W HN 0.297 nan 8.180 nan 0.000 0.666 26 L N -0.836 120.526 121.223 0.232 0.000 2.185 26 L HA -0.079 4.260 4.340 -0.001 0.000 0.198 26 L C 2.699 179.683 176.870 0.189 0.000 1.079 26 L CA 1.204 56.134 54.840 0.150 0.000 0.780 26 L CB -1.334 40.671 42.059 -0.090 0.000 0.955 26 L HN -0.133 nan 8.230 nan 0.000 0.462 27 S N -0.701 115.029 115.700 0.050 0.000 2.419 27 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 27 S C 1.394 175.941 174.600 -0.087 0.000 1.019 27 S CA 1.470 59.665 58.200 -0.008 0.000 0.982 27 S CB -0.460 62.713 63.200 -0.045 0.000 0.789 27 S HN 0.379 nan 8.310 nan 0.000 0.490 28 D N 0.363 120.637 120.400 -0.211 0.000 2.289 28 D HA 0.124 4.764 4.640 -0.001 0.000 0.207 28 D C -0.364 175.434 176.300 -0.836 0.000 0.966 28 D CA 0.717 54.354 54.000 -0.606 0.000 0.868 28 D CB -0.004 40.235 40.800 -0.935 0.000 0.943 28 D HN 0.532 nan 8.370 nan 0.000 0.514 29 F N 0.130 120.219 119.950 0.232 0.000 2.566 29 F HA 0.239 4.765 4.527 -0.001 0.000 0.347 29 F C -1.744 174.226 175.800 0.283 0.000 1.515 29 F CA -1.901 56.232 58.000 0.221 0.000 1.103 29 F CB 1.263 40.396 39.000 0.221 0.000 1.385 29 F HN -0.205 nan 8.300 nan 0.000 0.560 30 P HA -0.217 nan 4.420 nan 0.000 0.217 30 P C 0.983 178.435 177.300 0.252 0.000 1.148 30 P CA 1.565 64.840 63.100 0.291 0.000 0.828 30 P CB 0.462 32.257 31.700 0.158 0.000 0.783 31 Q N -1.010 118.901 119.800 0.185 0.000 2.451 31 Q HA 0.161 4.501 4.340 -0.001 0.000 0.206 31 Q C 2.050 178.083 176.000 0.055 0.000 0.947 31 Q CA 0.696 56.568 55.803 0.116 0.000 0.937 31 Q CB -0.505 28.288 28.738 0.092 0.000 1.025 31 Q HN 0.279 nan 8.270 nan 0.000 0.511 32 A N -0.657 122.161 122.820 -0.003 0.000 1.975 32 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 32 A C 0.174 177.487 177.584 -0.452 0.000 1.170 32 A CA 0.142 51.989 52.037 -0.316 0.000 0.656 32 A CB -0.058 18.610 19.000 -0.554 0.000 0.821 32 A HN 0.245 nan 8.150 nan 0.000 0.449 33 W N -2.103 119.271 121.300 0.123 0.000 2.512 33 W HA 0.616 5.276 4.660 -0.001 0.000 0.335 33 W C 1.165 177.728 176.519 0.074 0.000 1.088 33 W CA -0.275 57.126 57.345 0.093 0.000 1.236 33 W CB 1.448 30.970 29.460 0.102 0.000 1.307 33 W HN 0.082 nan 8.180 nan 0.000 0.567 34 A N 0.998 123.992 122.820 0.291 0.000 1.930 34 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 34 A C 1.610 179.293 177.584 0.165 0.000 1.175 34 A CA 1.447 53.591 52.037 0.179 0.000 0.627 34 A CB -0.337 18.745 19.000 0.136 0.000 0.815 34 A HN 0.742 nan 8.150 nan 0.000 0.443 35 E N -0.685 119.628 120.200 0.189 0.000 2.418 35 E HA -0.022 4.328 4.350 -0.001 0.000 0.197 35 E C 1.208 177.881 176.600 0.122 0.000 1.026 35 E CA 1.424 57.897 56.400 0.121 0.000 0.862 35 E CB -0.027 29.719 29.700 0.077 0.000 0.799 35 E HN 0.554 nan 8.360 nan 0.000 0.518 36 T N -2.100 112.566 114.554 0.187 0.000 3.004 36 T HA 0.210 4.559 4.350 -0.001 0.000 0.266 36 T C 1.294 176.084 174.700 0.150 0.000 0.986 36 T CA 0.391 62.591 62.100 0.167 0.000 0.902 36 T CB 1.115 70.120 68.868 0.227 0.000 1.118 36 T HN 0.234 nan 8.240 nan 0.000 0.522 37 G N 0.447 109.337 108.800 0.150 0.000 3.342 37 G HA2 0.525 4.484 3.960 -0.001 0.000 0.252 37 G HA3 0.525 4.484 3.960 -0.001 0.000 0.252 37 G C 0.746 175.696 174.900 0.082 0.000 1.011 37 G CA 0.179 45.345 45.100 0.110 0.000 0.869 37 G HN 0.686 nan 8.290 nan 0.000 0.514 38 G N 0.811 109.662 108.800 0.084 0.000 2.752 38 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.234 38 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.234 38 G C 0.439 175.379 174.900 0.067 0.000 1.367 38 G CA -0.267 44.873 45.100 0.066 0.000 0.879 38 G HN 0.336 nan 8.290 nan 0.000 0.563 39 M N 0.700 120.335 119.600 0.058 0.000 2.243 39 M HA 0.321 4.800 4.480 -0.001 0.000 0.309 39 M C 1.395 177.728 176.300 0.054 0.000 1.050 39 M CA 1.323 56.662 55.300 0.065 0.000 1.139 39 M CB -0.652 31.983 32.600 0.058 0.000 1.457 39 M HN 1.121 nan 8.290 nan 0.000 0.440 40 G N 1.395 110.231 108.800 0.061 0.000 2.552 40 G HA2 0.699 4.658 3.960 -0.001 0.000 0.318 40 G HA3 0.699 4.658 3.960 -0.001 0.000 0.318 40 G C -1.443 173.457 174.900 0.002 0.000 1.240 40 G CA -0.545 44.570 45.100 0.025 0.000 1.002 40 G HN 0.609 nan 8.290 nan 0.000 0.493 41 L N 0.341 121.523 121.223 -0.068 0.000 2.737 41 L HA 0.528 4.867 4.340 -0.001 0.000 0.261 41 L C -0.053 176.701 176.870 -0.192 0.000 0.949 41 L CA -0.578 54.214 54.840 -0.079 0.000 0.952 41 L CB 0.933 42.965 42.059 -0.044 0.000 1.337 41 L HN 0.776 nan 8.230 nan 0.000 0.430 42 A N 4.402 127.059 122.820 -0.273 0.000 2.541 42 A HA 0.337 4.657 4.320 -0.001 0.000 0.293 42 A C 1.457 178.927 177.584 -0.190 0.000 1.307 42 A CA 0.410 52.186 52.037 -0.436 0.000 0.978 42 A CB -0.170 18.601 19.000 -0.381 0.000 1.111 42 A HN 1.103 nan 8.150 nan 0.000 0.535 43 V N 2.006 121.825 119.914 -0.160 0.000 2.380 43 V HA -0.273 3.846 4.120 -0.001 0.000 0.251 43 V C 1.743 177.815 176.094 -0.036 0.000 1.063 43 V CA 2.193 64.450 62.300 -0.072 0.000 1.055 43 V CB -0.809 30.984 31.823 -0.049 0.000 0.657 43 V HN 0.810 nan 8.190 nan 0.000 0.455 44 R N 0.125 120.610 120.500 -0.024 0.000 2.334 44 R HA 0.225 4.565 4.340 -0.001 0.000 0.220 44 R C 0.180 176.490 176.300 0.017 0.000 0.917 44 R CA -0.050 56.055 56.100 0.008 0.000 1.073 44 R CB 0.043 30.361 30.300 0.030 0.000 1.056 44 R HN 0.532 nan 8.270 nan 0.000 0.506 45 Q N 0.951 120.756 119.800 0.009 0.000 2.400 45 Q HA 0.351 4.690 4.340 -0.001 0.000 0.255 45 Q C -0.429 175.587 176.000 0.027 0.000 1.008 45 Q CA -0.353 55.467 55.803 0.028 0.000 0.841 45 Q CB 1.690 30.456 28.738 0.045 0.000 1.220 45 Q HN 0.162 nan 8.270 nan 0.000 0.474 46 A N 4.746 127.586 122.820 0.032 0.000 2.466 46 A HA 0.367 4.686 4.320 -0.001 0.000 0.238 46 A C -1.956 175.659 177.584 0.050 0.000 1.074 46 A CA -0.810 51.248 52.037 0.034 0.000 0.774 46 A CB -0.442 18.584 19.000 0.043 0.000 1.015 46 A HN 0.409 nan 8.150 nan 0.000 0.498 47 P HA 0.139 nan 4.420 nan 0.000 0.262 47 P C -0.804 176.573 177.300 0.129 0.000 1.182 47 P CA 0.425 63.565 63.100 0.066 0.000 0.761 47 P CB 0.229 31.926 31.700 -0.006 0.000 0.795 48 L N 4.336 125.631 121.223 0.119 0.000 2.331 48 L HA 0.279 4.618 4.340 -0.001 0.000 0.278 48 L C 0.370 177.311 176.870 0.118 0.000 1.106 48 L CA -0.516 54.391 54.840 0.112 0.000 0.824 48 L CB 0.364 42.479 42.059 0.094 0.000 1.142 48 L HN 0.257 nan 8.230 nan 0.000 0.443 49 I N 4.371 124.983 120.570 0.070 0.000 2.385 49 I HA 0.256 4.426 4.170 -0.001 0.000 0.294 49 I C -0.132 175.994 176.117 0.016 0.000 0.988 49 I CA -0.138 61.158 61.300 -0.007 0.000 1.265 49 I CB 1.383 39.327 38.000 -0.093 0.000 1.388 49 I HN 0.258 nan 8.210 nan 0.000 0.480 50 I N 7.553 128.116 120.570 -0.012 0.000 2.330 50 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 50 I C -2.161 173.954 176.117 -0.003 0.000 1.025 50 I CA -2.643 58.670 61.300 0.022 0.000 1.197 50 I CB 0.303 38.284 38.000 -0.032 0.000 1.358 50 I HN 0.274 nan 8.210 nan 0.000 0.467 51 P HA 0.305 nan 4.420 nan 0.000 0.268 51 P C -0.185 177.139 177.300 0.041 0.000 1.204 51 P CA -0.100 63.017 63.100 0.029 0.000 0.768 51 P CB 0.855 32.581 31.700 0.043 0.000 0.842 52 L N 2.034 123.277 121.223 0.033 0.000 2.397 52 L HA 0.460 4.799 4.340 -0.001 0.000 0.266 52 L C 0.874 177.785 176.870 0.067 0.000 1.040 52 L CA -1.094 53.780 54.840 0.057 0.000 0.800 52 L CB 0.745 42.850 42.059 0.077 0.000 1.324 52 L HN 0.223 nan 8.230 nan 0.000 0.469 53 K N -0.309 120.139 120.400 0.081 0.000 2.118 53 K HA 0.346 4.666 4.320 -0.001 0.000 0.264 53 K C 0.782 177.419 176.600 0.062 0.000 1.000 53 K CA 0.043 56.371 56.287 0.067 0.000 0.929 53 K CB 1.493 34.035 32.500 0.069 0.000 1.021 53 K HN 0.664 nan 8.250 nan 0.000 0.463 54 A N 1.329 124.178 122.820 0.048 0.000 1.894 54 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 54 A C 1.903 179.512 177.584 0.041 0.000 1.237 54 A CA 2.768 54.829 52.037 0.040 0.000 0.660 54 A CB -1.343 17.675 19.000 0.031 0.000 0.835 54 A HN 0.885 nan 8.150 nan 0.000 0.461 55 T N -2.326 112.251 114.554 0.039 0.000 3.194 55 T HA 0.238 4.587 4.350 -0.001 0.000 0.251 55 T C 0.564 175.288 174.700 0.040 0.000 1.132 55 T CA 0.545 62.665 62.100 0.032 0.000 1.028 55 T CB -0.484 68.399 68.868 0.025 0.000 0.976 55 T HN 0.189 nan 8.240 nan 0.000 0.535 56 S N 3.303 119.044 115.700 0.068 0.000 2.515 56 S HA 0.353 4.822 4.470 -0.001 0.000 0.285 56 S C 0.671 175.321 174.600 0.084 0.000 1.265 56 S CA -0.355 57.907 58.200 0.104 0.000 1.079 56 S CB 0.236 63.541 63.200 0.174 0.000 0.877 56 S HN 0.805 nan 8.310 nan 0.000 0.493 57 T N 1.479 116.027 114.554 -0.009 0.000 2.908 57 T HA 0.609 4.958 4.350 -0.001 0.000 0.290 57 T C -3.201 171.213 174.700 -0.477 0.000 1.034 57 T CA -2.734 59.277 62.100 -0.149 0.000 1.010 57 T CB 1.185 69.972 68.868 -0.134 0.000 1.068 57 T HN 0.118 nan 8.240 nan 0.000 0.481 58 P HA 0.265 nan 4.420 nan 0.000 0.264 58 P C -1.023 175.738 177.300 -0.899 0.000 1.183 58 P CA -0.325 61.771 63.100 -1.675 0.000 0.763 58 P CB 0.503 31.447 31.700 -1.260 0.000 0.807 59 V N 3.191 122.642 119.914 -0.773 0.000 2.525 59 V HA 0.479 4.599 4.120 -0.001 0.000 0.299 59 V C -0.752 175.289 176.094 -0.087 0.000 1.034 59 V CA -0.373 61.773 62.300 -0.256 0.000 0.863 59 V CB 1.776 33.553 31.823 -0.076 0.000 0.999 59 V HN 0.604 nan 8.190 nan 0.000 0.423 60 S N 7.913 123.572 115.700 -0.069 0.000 2.601 60 S HA 0.587 5.056 4.470 -0.001 0.000 0.312 60 S C -0.677 173.931 174.600 0.012 0.000 1.107 60 S CA -0.736 57.466 58.200 0.003 0.000 1.129 60 S CB 0.860 64.052 63.200 -0.014 0.000 0.982 60 S HN 0.541 nan 8.310 nan 0.000 0.469 61 I N 3.228 123.815 120.570 0.029 0.000 2.308 61 I HA 0.257 4.427 4.170 -0.001 0.000 0.293 61 I C 0.400 176.498 176.117 -0.032 0.000 1.078 61 I CA -0.609 60.695 61.300 0.008 0.000 1.292 61 I CB -0.578 37.426 38.000 0.007 0.000 1.423 61 I HN 0.543 nan 8.210 nan 0.000 0.493 62 K N 3.863 124.259 120.400 -0.007 0.000 2.591 62 K HA -0.135 4.185 4.320 -0.001 0.000 0.280 62 K C 0.407 176.967 176.600 -0.066 0.000 0.964 62 K CA 0.137 56.419 56.287 -0.008 0.000 1.014 62 K CB 0.093 32.607 32.500 0.022 0.000 0.877 62 K HN 0.404 nan 8.250 nan 0.000 0.502 63 Q N 2.367 122.144 119.800 -0.040 0.000 2.274 63 Q HA -0.018 4.321 4.340 -0.001 0.000 0.280 63 Q C -0.967 175.037 176.000 0.008 0.000 1.047 63 Q CA 0.498 56.263 55.803 -0.064 0.000 0.907 63 Q CB 0.066 28.812 28.738 0.015 0.000 1.171 63 Q HN 0.317 nan 8.270 nan 0.000 0.381 64 Y N 4.729 125.058 120.300 0.047 0.000 2.546 64 Y HA 0.072 4.621 4.550 -0.001 0.000 0.351 64 Y C -1.595 174.313 175.900 0.013 0.000 1.266 64 Y CA -1.617 56.500 58.100 0.028 0.000 1.487 64 Y CB -0.494 37.982 38.460 0.027 0.000 1.365 64 Y HN 0.604 nan 8.280 nan 0.000 0.642 65 P HA 0.155 nan 4.420 nan 0.000 0.279 65 P C -0.845 176.489 177.300 0.056 0.000 1.318 65 P CA 0.219 63.368 63.100 0.081 0.000 0.819 65 P CB 0.412 32.142 31.700 0.050 0.000 0.927 66 M N 1.500 121.121 119.600 0.035 0.000 2.393 66 M HA 0.208 4.688 4.480 -0.001 0.000 0.299 66 M C 0.536 176.822 176.300 -0.024 0.000 1.103 66 M CA -0.877 54.427 55.300 0.007 0.000 0.910 66 M CB 2.110 34.724 32.600 0.023 0.000 1.659 66 M HN 0.299 nan 8.290 nan 0.000 0.445 67 S N 1.176 116.852 115.700 -0.039 0.000 2.554 67 S HA -0.043 4.426 4.470 -0.001 0.000 0.290 67 S C 0.799 175.367 174.600 -0.052 0.000 1.309 67 S CA 0.102 58.275 58.200 -0.046 0.000 1.047 67 S CB 0.708 63.875 63.200 -0.055 0.000 0.828 67 S HN 0.826 nan 8.310 nan 0.000 0.509 68 Q N 0.983 120.754 119.800 -0.049 0.000 2.378 68 Q HA -0.100 4.239 4.340 -0.001 0.000 0.205 68 Q C 1.814 177.793 176.000 -0.034 0.000 0.954 68 Q CA 1.178 56.946 55.803 -0.058 0.000 0.901 68 Q CB -0.108 28.597 28.738 -0.056 0.000 0.981 68 Q HN 1.004 nan 8.270 nan 0.000 0.483 69 E N -1.175 119.011 120.200 -0.023 0.000 2.516 69 E HA -0.071 4.278 4.350 -0.001 0.000 0.199 69 E C 1.060 177.666 176.600 0.010 0.000 1.069 69 E CA 0.729 57.129 56.400 0.000 0.000 0.876 69 E CB 0.191 29.892 29.700 0.000 0.000 0.843 69 E HN 0.329 nan 8.360 nan 0.000 0.530 70 A N 1.185 123.994 122.820 -0.018 0.000 2.324 70 A HA 0.211 4.530 4.320 -0.001 0.000 0.220 70 A C 2.004 179.625 177.584 0.061 0.000 1.209 70 A CA -0.039 51.990 52.037 -0.013 0.000 0.918 70 A CB 0.093 19.018 19.000 -0.125 0.000 0.959 70 A HN 0.066 nan 8.150 nan 0.000 0.507 71 R N 0.223 120.731 120.500 0.012 0.000 2.237 71 R HA 0.122 4.462 4.340 -0.001 0.000 0.219 71 R C 1.157 177.521 176.300 0.107 0.000 1.080 71 R CA 1.359 57.436 56.100 -0.039 0.000 0.995 71 R CB -0.609 29.583 30.300 -0.180 0.000 0.875 71 R HN 0.502 nan 8.270 nan 0.000 0.462 72 L N -1.990 119.309 121.223 0.127 0.000 2.513 72 L HA 0.309 4.648 4.340 -0.001 0.000 0.222 72 L C 1.998 179.000 176.870 0.221 0.000 1.096 72 L CA 0.570 55.511 54.840 0.169 0.000 0.857 72 L CB -0.018 42.106 42.059 0.108 0.000 1.026 72 L HN 0.313 nan 8.230 nan 0.000 0.469 73 G N 0.157 109.096 108.800 0.231 0.000 2.511 73 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.217 73 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.217 73 G C 1.499 176.594 174.900 0.325 0.000 1.133 73 G CA 0.247 45.512 45.100 0.275 0.000 0.792 73 G HN 0.240 nan 8.290 nan 0.000 0.539 74 I N -0.204 120.569 120.570 0.338 0.000 3.228 74 I HA 0.062 4.231 4.170 -0.001 0.000 0.279 74 I C 2.477 178.767 176.117 0.289 0.000 1.221 74 I CA 0.260 61.740 61.300 0.299 0.000 1.458 74 I CB 0.058 38.246 38.000 0.312 0.000 1.105 74 I HN 0.100 nan 8.210 nan 0.000 0.445 75 K N 2.275 122.925 120.400 0.416 0.000 2.034 75 K HA -0.192 4.128 4.320 -0.001 0.000 0.214 75 K C -0.597 176.081 176.600 0.131 0.000 1.051 75 K CA 2.004 58.481 56.287 0.317 0.000 0.931 75 K CB -0.957 31.770 32.500 0.379 0.000 0.715 75 K HN 0.174 nan 8.250 nan 0.000 0.446 76 P HA -0.158 nan 4.420 nan 0.000 0.221 76 P C 0.338 177.565 177.300 -0.121 0.000 1.145 76 P CA 1.614 64.711 63.100 -0.005 0.000 0.795 76 P CB -0.046 31.629 31.700 -0.042 0.000 0.775 77 H N -1.211 117.848 119.070 -0.017 0.000 2.486 77 H HA 0.127 4.682 4.556 -0.001 0.000 0.287 77 H C 2.081 177.345 175.328 -0.106 0.000 1.010 77 H CA 0.418 56.449 56.048 -0.030 0.000 1.324 77 H CB -0.376 29.388 29.762 0.003 0.000 1.446 77 H HN 0.003 nan 8.280 nan 0.000 0.537 78 I N 0.680 121.182 120.570 -0.112 0.000 2.353 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.248 78 I C 2.175 178.154 176.117 -0.230 0.000 1.119 78 I CA 1.055 62.158 61.300 -0.329 0.000 1.417 78 I CB -0.600 36.880 38.000 -0.867 0.000 1.078 78 I HN 0.271 nan 8.210 nan 0.000 0.421 79 Q N 1.403 121.119 119.800 -0.139 0.000 2.079 79 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 79 Q C 2.366 178.319 176.000 -0.078 0.000 0.974 79 Q CA 1.601 57.354 55.803 -0.084 0.000 0.840 79 Q CB -0.298 28.422 28.738 -0.029 0.000 0.898 79 Q HN 0.313 nan 8.270 nan 0.000 0.430 80 R N -0.713 119.743 120.500 -0.072 0.000 2.080 80 R HA -0.155 4.185 4.340 -0.001 0.000 0.236 80 R C 1.889 178.150 176.300 -0.066 0.000 1.137 80 R CA 1.657 57.721 56.100 -0.059 0.000 0.943 80 R CB -0.370 29.898 30.300 -0.054 0.000 0.846 80 R HN 0.307 nan 8.270 nan 0.000 0.431 81 L N 1.037 122.213 121.223 -0.077 0.000 2.042 81 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 81 L C 2.360 179.140 176.870 -0.150 0.000 1.076 81 L CA 1.495 56.265 54.840 -0.117 0.000 0.749 81 L CB -0.692 41.291 42.059 -0.127 0.000 0.893 81 L HN 0.264 nan 8.230 nan 0.000 0.432 82 L N -0.881 120.249 121.223 -0.155 0.000 2.083 82 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 82 L C 2.107 178.916 176.870 -0.102 0.000 1.083 82 L CA 1.140 55.892 54.840 -0.146 0.000 0.752 82 L CB -0.532 41.444 42.059 -0.138 0.000 0.899 82 L HN 0.329 nan 8.230 nan 0.000 0.433 83 D N -0.728 119.623 120.400 -0.081 0.000 2.224 83 D HA -0.138 4.501 4.640 -0.001 0.000 0.205 83 D C 2.124 178.390 176.300 -0.056 0.000 0.965 83 D CA 0.799 54.764 54.000 -0.058 0.000 0.852 83 D CB 0.104 40.877 40.800 -0.044 0.000 0.947 83 D HN 0.315 nan 8.370 nan 0.000 0.494 84 Q N -0.416 119.342 119.800 -0.069 0.000 2.451 84 Q HA 0.079 4.419 4.340 -0.001 0.000 0.206 84 Q C 1.266 177.221 176.000 -0.076 0.000 0.947 84 Q CA 0.547 56.311 55.803 -0.064 0.000 0.937 84 Q CB 0.779 29.475 28.738 -0.070 0.000 1.025 84 Q HN 0.358 nan 8.270 nan 0.000 0.511 85 G N 0.948 109.694 108.800 -0.090 0.000 2.159 85 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.256 85 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.256 85 G C 0.868 175.703 174.900 -0.108 0.000 0.977 85 G CA 0.526 45.573 45.100 -0.089 0.000 0.652 85 G HN 0.416 nan 8.290 nan 0.000 0.531 86 I N -0.408 120.073 120.570 -0.147 0.000 2.500 86 I HA 0.200 4.370 4.170 -0.001 0.000 0.252 86 I C 1.413 177.423 176.117 -0.178 0.000 1.142 86 I CA 0.827 62.020 61.300 -0.179 0.000 1.451 86 I CB -0.064 37.731 38.000 -0.342 0.000 1.093 86 I HN 0.123 nan 8.210 nan 0.000 0.430 87 L N 0.420 121.487 121.223 -0.260 0.000 2.334 87 L HA 0.620 4.959 4.340 -0.001 0.000 0.273 87 L C -0.863 175.845 176.870 -0.271 0.000 1.013 87 L CA -0.554 54.053 54.840 -0.389 0.000 0.816 87 L CB 2.643 44.417 42.059 -0.475 0.000 1.278 87 L HN -0.249 nan 8.230 nan 0.000 0.431 88 V N 2.171 121.912 119.914 -0.287 0.000 3.048 88 V HA 0.365 4.484 4.120 -0.001 0.000 0.303 88 V C -2.438 173.529 176.094 -0.212 0.000 1.214 88 V CA -1.401 60.780 62.300 -0.198 0.000 0.984 88 V CB 2.858 34.600 31.823 -0.135 0.000 1.054 88 V HN 0.563 nan 8.190 nan 0.000 0.430 89 P HA 0.476 nan 4.420 nan 0.000 0.272 89 P C -1.015 176.219 177.300 -0.112 0.000 1.230 89 P CA -0.048 62.974 63.100 -0.129 0.000 0.788 89 P CB 0.438 32.091 31.700 -0.079 0.000 0.949 90 C N 0.155 119.395 119.300 -0.100 0.000 3.099 90 C HA 0.569 5.028 4.460 -0.001 0.000 0.357 90 C C -1.902 173.059 174.990 -0.049 0.000 1.171 90 C CA -0.700 58.277 59.018 -0.068 0.000 1.129 90 C CB 0.682 28.378 27.740 -0.073 0.000 1.420 90 C HN 0.492 nan 8.230 nan 0.000 0.510 91 Q N 1.931 121.719 119.800 -0.020 0.000 2.333 91 Q HA 0.777 5.116 4.340 -0.001 0.000 0.265 91 Q C -0.607 175.406 176.000 0.022 0.000 0.989 91 Q CA 0.351 56.152 55.803 -0.002 0.000 0.842 91 Q CB 1.700 30.437 28.738 -0.000 0.000 1.262 91 Q HN 1.272 nan 8.270 nan 0.000 0.451 92 S N 4.072 119.799 115.700 0.045 0.000 2.541 92 S HA 0.618 5.087 4.470 -0.001 0.000 0.280 92 S C -2.174 172.493 174.600 0.112 0.000 1.112 92 S CA -1.518 56.746 58.200 0.107 0.000 0.925 92 S CB 1.189 64.477 63.200 0.147 0.000 1.067 92 S HN 0.635 nan 8.310 nan 0.000 0.479 93 P HA 0.027 nan 4.420 nan 0.000 0.228 93 P C -0.387 176.847 177.300 -0.110 0.000 1.151 93 P CA 0.603 63.673 63.100 -0.050 0.000 0.770 93 P CB -0.027 31.590 31.700 -0.139 0.000 0.786 94 W N 0.895 122.179 121.300 -0.026 0.000 2.448 94 W HA 0.528 5.187 4.660 -0.001 0.000 0.339 94 W C 0.338 176.859 176.519 0.003 0.000 1.124 94 W CA -0.098 57.234 57.345 -0.021 0.000 1.262 94 W CB 0.411 29.840 29.460 -0.053 0.000 1.251 94 W HN -0.161 nan 8.180 nan 0.000 0.597 95 N N 0.139 119.001 118.700 0.269 0.000 2.864 95 N HA 0.372 5.111 4.740 -0.001 0.000 0.247 95 N C -1.639 173.978 175.510 0.179 0.000 1.071 95 N CA -0.411 52.759 53.050 0.199 0.000 1.056 95 N CB 1.141 39.701 38.487 0.122 0.000 1.661 95 N HN 0.340 nan 8.380 nan 0.000 0.570 96 T N 0.567 115.246 114.554 0.209 0.000 2.876 96 T HA 0.676 5.025 4.350 -0.001 0.000 0.289 96 T C -2.919 171.832 174.700 0.084 0.000 1.014 96 T CA -1.881 60.308 62.100 0.147 0.000 0.986 96 T CB 2.015 71.013 68.868 0.216 0.000 1.021 96 T HN 0.137 nan 8.240 nan 0.000 0.458 97 P HA 0.272 nan 4.420 nan 0.000 0.269 97 P C -0.867 176.385 177.300 -0.080 0.000 1.215 97 P CA -0.607 62.327 63.100 -0.278 0.000 0.780 97 P CB 0.487 31.547 31.700 -1.067 0.000 0.898 98 L N 3.739 124.938 121.223 -0.040 0.000 2.333 98 L HA 0.551 4.890 4.340 -0.001 0.000 0.280 98 L C -1.055 175.852 176.870 0.062 0.000 1.004 98 L CA -0.881 53.947 54.840 -0.020 0.000 0.820 98 L CB 0.631 42.627 42.059 -0.104 0.000 1.247 98 L HN 0.235 nan 8.230 nan 0.000 0.416 99 L N 3.168 124.442 121.223 0.085 0.000 2.356 99 L HA 0.710 5.049 4.340 -0.001 0.000 0.277 99 L C -2.580 174.326 176.870 0.059 0.000 0.996 99 L CA -2.161 52.746 54.840 0.111 0.000 0.822 99 L CB 1.288 43.447 42.059 0.167 0.000 1.256 99 L HN 0.376 nan 8.230 nan 0.000 0.413 100 P HA 0.151 nan 4.420 nan 0.000 0.264 100 P C -0.736 176.576 177.300 0.019 0.000 1.236 100 P CA 0.182 63.281 63.100 -0.002 0.000 0.811 100 P CB 0.882 32.521 31.700 -0.100 0.000 0.840 101 V N 4.899 124.862 119.914 0.082 0.000 2.769 101 V HA 0.338 4.458 4.120 -0.001 0.000 0.312 101 V C 0.394 176.596 176.094 0.181 0.000 1.061 101 V CA -0.858 61.511 62.300 0.115 0.000 0.931 101 V CB 2.300 34.160 31.823 0.061 0.000 1.010 101 V HN 0.304 nan 8.190 nan 0.000 0.433 102 K N 2.568 123.082 120.400 0.190 0.000 2.140 102 K HA 0.592 4.912 4.320 -0.001 0.000 0.237 102 K C -0.570 176.045 176.600 0.024 0.000 1.045 102 K CA -0.582 55.763 56.287 0.096 0.000 0.896 102 K CB 0.344 32.883 32.500 0.064 0.000 1.122 102 K HN 0.371 nan 8.250 nan 0.000 0.503 103 K N 0.084 120.473 120.400 -0.017 0.000 2.542 103 K HA 0.213 4.533 4.320 -0.001 0.000 0.259 103 K C -2.314 174.269 176.600 -0.028 0.000 0.932 103 K CA -1.786 54.489 56.287 -0.019 0.000 0.820 103 K CB 1.238 33.727 32.500 -0.018 0.000 1.345 103 K HN 0.213 nan 8.250 nan 0.000 0.432 104 P HA -0.184 nan 4.420 nan 0.000 0.218 104 P C 0.798 178.082 177.300 -0.028 0.000 1.146 104 P CA 1.284 64.368 63.100 -0.027 0.000 0.820 104 P CB 0.364 32.047 31.700 -0.029 0.000 0.778 105 G N -0.625 108.160 108.800 -0.026 0.000 2.820 105 G HA2 0.122 4.081 3.960 -0.001 0.000 0.158 105 G HA3 0.122 4.081 3.960 -0.001 0.000 0.158 105 G C -0.190 174.696 174.900 -0.023 0.000 1.715 105 G CA 0.308 45.396 45.100 -0.021 0.000 1.057 105 G HN 0.230 nan 8.290 nan 0.000 0.525 106 T N -0.608 113.937 114.554 -0.015 0.000 2.940 106 T HA 0.069 4.418 4.350 -0.001 0.000 0.309 106 T C 0.547 175.221 174.700 -0.044 0.000 1.056 106 T CA -0.476 61.612 62.100 -0.020 0.000 1.137 106 T CB 0.663 69.528 68.868 -0.004 0.000 0.976 106 T HN 0.431 nan 8.240 nan 0.000 0.547 107 N N 3.517 122.179 118.700 -0.063 0.000 2.454 107 N HA 0.054 4.793 4.740 -0.001 0.000 0.285 107 N C -1.075 174.336 175.510 -0.165 0.000 1.233 107 N CA -0.123 52.857 53.050 -0.117 0.000 1.036 107 N CB -0.655 37.773 38.487 -0.099 0.000 1.423 107 N HN 0.875 nan 8.380 nan 0.000 0.495 108 D N 0.500 120.774 120.400 -0.209 0.000 2.623 108 D HA 0.187 4.826 4.640 -0.001 0.000 0.241 108 D C -1.345 174.793 176.300 -0.270 0.000 1.241 108 D CA -0.592 53.277 54.000 -0.218 0.000 0.788 108 D CB 0.028 40.838 40.800 0.016 0.000 1.413 108 D HN 0.019 nan 8.370 nan 0.000 0.429 109 Y N 0.290 120.602 120.300 0.019 0.000 2.350 109 Y HA 0.462 5.011 4.550 -0.001 0.000 0.340 109 Y C 0.857 176.618 175.900 -0.232 0.000 1.006 109 Y CA -0.374 57.696 58.100 -0.050 0.000 1.166 109 Y CB 1.036 39.492 38.460 -0.007 0.000 1.168 109 Y HN 0.034 nan 8.280 nan 0.000 0.502 110 R N 4.052 124.482 120.500 -0.118 0.000 2.720 110 R HA 0.504 4.843 4.340 -0.001 0.000 0.272 110 R C -2.802 173.408 176.300 -0.151 0.000 0.991 110 R CA -2.226 53.649 56.100 -0.376 0.000 1.010 110 R CB 0.814 30.975 30.300 -0.232 0.000 1.141 110 R HN 0.325 nan 8.270 nan 0.000 0.494 111 P HA 0.120 nan 4.420 nan 0.000 0.282 111 P C -1.017 176.279 177.300 -0.007 0.000 1.274 111 P CA -0.217 62.853 63.100 -0.050 0.000 0.770 111 P CB 0.857 32.516 31.700 -0.069 0.000 0.867 112 V N 4.476 124.392 119.914 0.002 0.000 2.380 112 V HA 0.272 4.391 4.120 -0.001 0.000 0.286 112 V C 0.137 176.251 176.094 0.032 0.000 1.015 112 V CA -0.567 61.745 62.300 0.020 0.000 0.834 112 V CB 1.227 33.067 31.823 0.028 0.000 1.009 112 V HN 0.473 nan 8.190 nan 0.000 0.428 113 Q N 2.735 122.559 119.800 0.040 0.000 2.286 113 Q HA 0.265 4.604 4.340 -0.001 0.000 0.257 113 Q C -0.472 175.590 176.000 0.105 0.000 0.941 113 Q CA -0.420 55.426 55.803 0.073 0.000 0.912 113 Q CB 1.181 30.007 28.738 0.146 0.000 1.192 113 Q HN 0.803 nan 8.270 nan 0.000 0.410 114 D N 4.349 124.823 120.400 0.123 0.000 2.468 114 D HA 0.125 4.764 4.640 -0.001 0.000 0.218 114 D C 0.009 176.407 176.300 0.164 0.000 1.155 114 D CA -0.051 54.037 54.000 0.146 0.000 0.924 114 D CB 0.304 41.221 40.800 0.196 0.000 1.029 114 D HN 0.653 nan 8.370 nan 0.000 0.515 115 L N 3.131 124.461 121.223 0.178 0.000 2.592 115 L HA 0.205 4.545 4.340 -0.001 0.000 0.227 115 L C 2.278 179.273 176.870 0.208 0.000 1.127 115 L CA -0.198 54.780 54.840 0.231 0.000 0.884 115 L CB -0.078 42.159 42.059 0.297 0.000 1.065 115 L HN 0.360 nan 8.230 nan 0.000 0.457 116 R N 0.293 120.889 120.500 0.161 0.000 2.133 116 R HA -0.215 4.125 4.340 -0.001 0.000 0.245 116 R C 1.904 178.290 176.300 0.144 0.000 1.137 116 R CA 1.616 57.796 56.100 0.133 0.000 0.947 116 R CB -0.203 30.164 30.300 0.112 0.000 0.865 116 R HN 0.313 nan 8.270 nan 0.000 0.437 117 E N 0.107 120.400 120.200 0.155 0.000 2.204 117 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 117 E C 2.051 178.772 176.600 0.201 0.000 0.990 117 E CA 0.852 57.347 56.400 0.157 0.000 0.821 117 E CB -0.031 29.758 29.700 0.148 0.000 0.750 117 E HN 0.193 nan 8.360 nan 0.000 0.477 118 V N 1.914 121.963 119.914 0.226 0.000 2.446 118 V HA -0.154 3.966 4.120 -0.001 0.000 0.244 118 V C 1.832 178.062 176.094 0.227 0.000 1.039 118 V CA 1.143 63.583 62.300 0.232 0.000 1.045 118 V CB -0.376 31.556 31.823 0.182 0.000 0.681 118 V HN 0.177 nan 8.190 nan 0.000 0.459 119 N N 0.536 119.378 118.700 0.238 0.000 2.205 119 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 119 N C 1.768 177.350 175.510 0.119 0.000 1.015 119 N CA 1.235 54.397 53.050 0.186 0.000 0.862 119 N CB -0.242 38.311 38.487 0.110 0.000 0.986 119 N HN 0.511 nan 8.380 nan 0.000 0.429 120 K N 0.605 121.077 120.400 0.119 0.000 2.057 120 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 120 K C 1.687 178.349 176.600 0.105 0.000 1.049 120 K CA 0.935 57.278 56.287 0.094 0.000 0.931 120 K CB -0.024 32.532 32.500 0.092 0.000 0.714 120 K HN 0.164 nan 8.250 nan 0.000 0.440 121 R N 0.524 121.113 120.500 0.147 0.000 2.310 121 R HA 0.095 4.435 4.340 -0.001 0.000 0.202 121 R C -0.074 176.313 176.300 0.145 0.000 0.933 121 R CA -0.023 56.175 56.100 0.164 0.000 1.054 121 R CB 0.400 30.857 30.300 0.262 0.000 0.985 121 R HN -0.079 nan 8.270 nan 0.000 0.489 122 V N 1.808 121.803 119.914 0.134 0.000 2.439 122 V HA 0.056 4.175 4.120 -0.001 0.000 0.282 122 V C 0.349 176.500 176.094 0.094 0.000 1.039 122 V CA -0.911 61.468 62.300 0.133 0.000 0.913 122 V CB 1.604 33.585 31.823 0.262 0.000 0.983 122 V HN 0.191 nan 8.190 nan 0.000 0.460 123 E N 3.034 123.285 120.200 0.085 0.000 2.452 123 E HA -0.000 4.349 4.350 -0.001 0.000 0.261 123 E C -0.689 175.933 176.600 0.038 0.000 0.987 123 E CA -0.222 56.215 56.400 0.063 0.000 0.926 123 E CB 0.550 30.289 29.700 0.065 0.000 0.934 123 E HN 0.710 nan 8.360 nan 0.000 0.452 124 D N 2.524 122.931 120.400 0.013 0.000 2.383 124 D HA 0.389 5.028 4.640 -0.001 0.000 0.248 124 D C -0.164 176.119 176.300 -0.029 0.000 1.170 124 D CA -0.079 53.885 54.000 -0.058 0.000 0.977 124 D CB 0.775 41.507 40.800 -0.114 0.000 1.120 124 D HN 0.443 nan 8.370 nan 0.000 0.481 125 I N -2.365 118.140 120.570 -0.108 0.000 2.730 125 I HA 0.543 4.712 4.170 -0.001 0.000 0.298 125 I C -1.213 174.823 176.117 -0.135 0.000 1.089 125 I CA -1.034 60.260 61.300 -0.010 0.000 1.041 125 I CB 1.990 39.988 38.000 -0.004 0.000 1.235 125 I HN 0.184 nan 8.210 nan 0.000 0.423 126 H N 3.410 122.469 119.070 -0.019 0.000 2.459 126 H HA 0.598 5.154 4.556 -0.001 0.000 0.332 126 H C -2.214 173.105 175.328 -0.014 0.000 1.094 126 H CA -1.469 54.570 56.048 -0.015 0.000 1.224 126 H CB 0.794 30.550 29.762 -0.010 0.000 1.449 126 H HN 0.485 nan 8.280 nan 0.000 0.484 127 P HA 0.071 nan 4.420 nan 0.000 0.276 127 P C 0.185 177.508 177.300 0.037 0.000 1.264 127 P CA 0.119 63.243 63.100 0.040 0.000 0.815 127 P CB 0.636 32.358 31.700 0.037 0.000 1.121 128 T N -3.297 111.260 114.554 0.005 0.000 3.333 128 T HA 0.124 4.473 4.350 -0.001 0.000 0.289 128 T C -0.101 174.565 174.700 -0.056 0.000 0.866 128 T CA -0.156 61.931 62.100 -0.021 0.000 0.872 128 T CB -0.121 68.725 68.868 -0.037 0.000 1.227 128 T HN 0.351 nan 8.240 nan 0.000 0.676 129 V N 0.564 120.443 119.914 -0.058 0.000 2.472 129 V HA 0.706 4.825 4.120 -0.001 0.000 0.290 129 V C -3.046 173.054 176.094 0.010 0.000 1.037 129 V CA -2.808 59.445 62.300 -0.078 0.000 0.908 129 V CB 0.824 32.565 31.823 -0.136 0.000 0.985 129 V HN -0.096 nan 8.190 nan 0.000 0.454 130 P HA 0.288 nan 4.420 nan 0.000 0.263 130 P C -0.060 177.273 177.300 0.055 0.000 1.247 130 P CA 0.457 63.576 63.100 0.031 0.000 0.876 130 P CB -0.093 31.619 31.700 0.020 0.000 0.928 131 N N 2.195 120.929 118.700 0.057 0.000 2.482 131 N HA 0.079 4.819 4.740 -0.001 0.000 0.179 131 N C -1.570 173.949 175.510 0.016 0.000 1.039 131 N CA -0.319 52.758 53.050 0.044 0.000 0.884 131 N CB -0.767 37.764 38.487 0.074 0.000 1.113 131 N HN 0.351 nan 8.380 nan 0.000 0.440 132 P HA -0.194 nan 4.420 nan 0.000 0.263 132 P C 0.142 177.501 177.300 0.098 0.000 1.145 132 P CA 0.526 63.667 63.100 0.069 0.000 0.755 132 P CB 0.172 31.911 31.700 0.064 0.000 0.746 133 Y N 4.342 124.643 120.300 0.001 0.000 2.172 133 Y HA -0.397 4.153 4.550 -0.000 0.000 0.280 133 Y C 1.715 177.615 175.900 0.000 0.000 1.209 133 Y CA 2.168 60.279 58.100 0.019 0.000 1.171 133 Y CB -0.573 37.901 38.460 0.024 0.000 0.965 133 Y HN 0.382 nan 8.280 nan 0.000 0.520 134 N N 0.515 119.309 118.700 0.157 0.000 2.666 134 N HA -0.123 4.617 4.740 -0.001 0.000 0.194 134 N C 1.444 176.919 175.510 -0.058 0.000 1.220 134 N CA 0.716 53.791 53.050 0.042 0.000 0.928 134 N CB -0.282 38.270 38.487 0.108 0.000 0.997 134 N HN 0.512 nan 8.380 nan 0.000 0.447 135 L N -0.194 120.982 121.223 -0.079 0.000 2.433 135 L HA 0.077 4.417 4.340 -0.001 0.000 0.200 135 L C 1.879 178.697 176.870 -0.087 0.000 1.059 135 L CA 0.485 55.293 54.840 -0.054 0.000 0.835 135 L CB -0.946 41.108 42.059 -0.008 0.000 1.076 135 L HN 0.058 nan 8.230 nan 0.000 0.481 136 L N 0.364 121.513 121.223 -0.124 0.000 2.046 136 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 136 L C 2.323 179.084 176.870 -0.182 0.000 1.077 136 L CA 1.871 56.653 54.840 -0.096 0.000 0.747 136 L CB -0.630 41.401 42.059 -0.046 0.000 0.896 136 L HN 0.142 nan 8.230 nan 0.000 0.432 137 S N -0.350 115.121 115.700 -0.382 0.000 2.515 137 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 137 S C 1.672 176.163 174.600 -0.181 0.000 0.987 137 S CA 0.683 58.666 58.200 -0.362 0.000 0.936 137 S CB -0.582 62.253 63.200 -0.609 0.000 0.766 137 S HN 0.670 nan 8.310 nan 0.000 0.528 138 G N 0.951 109.667 108.800 -0.139 0.000 2.848 138 G HA2 0.064 4.024 3.960 -0.001 0.000 0.208 138 G HA3 0.064 4.024 3.960 -0.001 0.000 0.208 138 G C 0.393 175.264 174.900 -0.049 0.000 1.152 138 G CA -0.198 44.859 45.100 -0.072 0.000 0.789 138 G HN 0.388 nan 8.290 nan 0.000 0.531 139 L N 1.806 122.997 121.223 -0.052 0.000 2.385 139 L HA 0.339 4.678 4.340 -0.001 0.000 0.281 139 L C -2.153 174.726 176.870 0.016 0.000 1.106 139 L CA -1.459 53.367 54.840 -0.024 0.000 0.856 139 L CB 0.638 42.690 42.059 -0.012 0.000 1.186 139 L HN -0.097 nan 8.230 nan 0.000 0.453 140 P HA 0.124 nan 4.420 nan 0.000 0.264 140 P C -2.113 175.274 177.300 0.144 0.000 1.193 140 P CA -0.829 62.321 63.100 0.084 0.000 0.763 140 P CB 0.127 31.896 31.700 0.115 0.000 0.810 141 P HA -0.162 nan 4.420 nan 0.000 0.231 141 P C 1.227 178.590 177.300 0.104 0.000 1.158 141 P CA 1.165 64.325 63.100 0.100 0.000 0.763 141 P CB -0.167 31.568 31.700 0.058 0.000 0.805 142 S N -1.996 113.792 115.700 0.145 0.000 2.402 142 S HA -0.150 4.319 4.470 -0.001 0.000 0.229 142 S C 0.722 175.342 174.600 0.034 0.000 1.021 142 S CA 0.844 59.100 58.200 0.093 0.000 0.974 142 S CB -1.214 62.050 63.200 0.105 0.000 0.800 142 S HN 0.263 nan 8.310 nan 0.000 0.484 143 H N 1.636 120.735 119.070 0.047 0.000 2.818 143 H HA 0.481 5.036 4.556 -0.001 0.000 0.269 143 H C 0.461 175.717 175.328 -0.120 0.000 1.277 143 H CA -0.305 55.760 56.048 0.028 0.000 1.290 143 H CB 0.472 30.274 29.762 0.068 0.000 1.479 143 H HN 0.430 nan 8.280 nan 0.000 0.507 144 Q N 1.747 121.420 119.800 -0.212 0.000 2.247 144 Q HA 0.074 4.414 4.340 -0.001 0.000 0.211 144 Q C -0.464 174.795 176.000 -1.235 0.000 0.861 144 Q CA -0.130 55.256 55.803 -0.695 0.000 0.949 144 Q CB 0.715 29.217 28.738 -0.393 0.000 1.115 144 Q HN 0.585 nan 8.270 nan 0.000 0.507 145 W N 1.032 121.899 121.300 -0.722 0.000 2.311 145 W HA 0.345 5.004 4.660 -0.001 0.000 0.317 145 W C -0.433 175.801 176.519 -0.475 0.000 1.065 145 W CA -0.640 56.415 57.345 -0.483 0.000 1.364 145 W CB 0.195 29.523 29.460 -0.219 0.000 1.233 145 W HN 0.008 nan 8.180 nan 0.000 0.409 146 Y N 0.889 121.255 120.300 0.109 0.000 2.679 146 Y HA 0.804 5.353 4.550 -0.001 0.000 0.331 146 Y C 0.617 176.520 175.900 0.004 0.000 1.183 146 Y CA -1.676 56.442 58.100 0.030 0.000 1.290 146 Y CB 0.968 39.403 38.460 -0.041 0.000 1.489 146 Y HN -0.048 nan 8.280 nan 0.000 0.583 147 T N 0.696 115.335 114.554 0.143 0.000 4.054 147 T HA 0.351 4.701 4.350 -0.001 0.000 0.353 147 T C -1.745 172.933 174.700 -0.036 0.000 0.979 147 T CA -0.634 61.474 62.100 0.013 0.000 1.047 147 T CB 0.648 69.490 68.868 -0.044 0.000 1.121 147 T HN 0.346 nan 8.240 nan 0.000 0.469 148 V N 5.216 125.116 119.914 -0.023 0.000 2.370 148 V HA 0.645 4.764 4.120 -0.001 0.000 0.283 148 V C -0.326 175.782 176.094 0.023 0.000 1.023 148 V CA -0.638 61.655 62.300 -0.011 0.000 0.857 148 V CB 1.348 33.197 31.823 0.044 0.000 0.985 148 V HN 0.699 nan 8.190 nan 0.000 0.443 149 L N 4.982 126.221 121.223 0.025 0.000 2.401 149 L HA 0.695 5.034 4.340 -0.001 0.000 0.266 149 L C -1.003 175.889 176.870 0.037 0.000 0.991 149 L CA -0.649 54.207 54.840 0.026 0.000 0.818 149 L CB 2.529 44.561 42.059 -0.045 0.000 1.321 149 L HN 0.720 nan 8.230 nan 0.000 0.413 150 D N 3.272 123.689 120.400 0.029 0.000 2.593 150 D HA 0.334 4.974 4.640 -0.001 0.000 0.251 150 D C -0.816 175.469 176.300 -0.024 0.000 1.140 150 D CA -0.533 53.465 54.000 -0.003 0.000 0.855 150 D CB 2.037 42.827 40.800 -0.016 0.000 1.267 150 D HN 0.324 nan 8.370 nan 0.000 0.532 151 L N 1.729 122.918 121.223 -0.056 0.000 2.361 151 L HA 0.213 4.552 4.340 -0.001 0.000 0.278 151 L C 1.018 177.818 176.870 -0.116 0.000 1.113 151 L CA -0.345 54.462 54.840 -0.055 0.000 0.849 151 L CB 0.543 42.592 42.059 -0.018 0.000 1.155 151 L HN 0.297 nan 8.230 nan 0.000 0.452 152 K N 3.746 124.112 120.400 -0.057 0.000 2.298 152 K HA 0.012 4.332 4.320 -0.001 0.000 0.280 152 K C -0.066 176.468 176.600 -0.110 0.000 1.032 152 K CA -0.390 55.848 56.287 -0.081 0.000 0.958 152 K CB 0.498 32.996 32.500 -0.005 0.000 0.978 152 K HN 0.584 nan 8.250 nan 0.000 0.472 153 D N 2.612 122.890 120.400 -0.202 0.000 2.692 153 D HA -0.245 4.395 4.640 -0.001 0.000 0.233 153 D C 0.712 176.872 176.300 -0.233 0.000 1.172 153 D CA 0.900 54.755 54.000 -0.241 0.000 0.636 153 D CB -1.014 39.807 40.800 0.035 0.000 1.028 153 D HN 0.690 nan 8.370 nan 0.000 0.419 154 A N -0.030 122.523 122.820 -0.446 0.000 1.865 154 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 154 A C 1.920 179.331 177.584 -0.288 0.000 1.191 154 A CA 1.315 53.015 52.037 -0.561 0.000 0.623 154 A CB -0.490 17.699 19.000 -1.351 0.000 0.826 154 A HN 0.291 nan 8.150 nan 0.000 0.444 155 F N -0.845 118.795 119.950 -0.516 0.000 2.154 155 F HA -0.141 4.386 4.527 -0.001 0.000 0.301 155 F C 1.985 177.793 175.800 0.014 0.000 1.087 155 F CA 0.398 58.244 58.000 -0.257 0.000 1.274 155 F CB -1.488 37.281 39.000 -0.384 0.000 1.009 155 F HN 0.218 nan 8.300 nan 0.000 0.485 156 F N -0.895 119.118 119.950 0.106 0.000 2.546 156 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 156 F C 2.387 178.236 175.800 0.083 0.000 1.120 156 F CA -0.193 57.853 58.000 0.076 0.000 1.456 156 F CB -1.691 37.338 39.000 0.047 0.000 1.088 156 F HN 0.005 nan 8.300 nan 0.000 0.572 157 C N -0.164 119.312 119.300 0.293 0.000 2.468 157 C HA 0.071 4.531 4.460 -0.001 0.000 0.277 157 C C 1.379 176.471 174.990 0.169 0.000 1.400 157 C CA -0.062 59.073 59.018 0.194 0.000 1.770 157 C CB -1.211 26.666 27.740 0.229 0.000 1.905 157 C HN 0.001 nan 8.230 nan 0.000 0.519 158 L N 1.542 122.913 121.223 0.245 0.000 2.275 158 L HA 0.373 4.712 4.340 -0.001 0.000 0.288 158 L C 0.206 177.157 176.870 0.135 0.000 1.046 158 L CA -0.139 54.812 54.840 0.184 0.000 0.805 158 L CB 0.551 42.743 42.059 0.222 0.000 1.193 158 L HN 0.205 nan 8.230 nan 0.000 0.426 159 R N 2.991 123.545 120.500 0.089 0.000 2.531 159 R HA 0.556 4.895 4.340 -0.001 0.000 0.273 159 R C -0.762 175.583 176.300 0.075 0.000 1.070 159 R CA -0.614 55.528 56.100 0.069 0.000 1.112 159 R CB 1.099 31.420 30.300 0.034 0.000 1.049 159 R HN 0.491 nan 8.270 nan 0.000 0.508 160 L N 2.130 123.399 121.223 0.077 0.000 2.282 160 L HA 0.271 4.610 4.340 -0.001 0.000 0.288 160 L C 0.164 177.105 176.870 0.118 0.000 1.033 160 L CA -0.659 54.242 54.840 0.101 0.000 0.807 160 L CB 1.258 43.386 42.059 0.116 0.000 1.209 160 L HN 0.623 nan 8.230 nan 0.000 0.423 161 H N 5.566 124.654 119.070 0.030 0.000 2.928 161 H HA 0.036 4.591 4.556 -0.001 0.000 0.338 161 H C -1.430 173.905 175.328 0.012 0.000 1.047 161 H CA -0.929 55.130 56.048 0.018 0.000 1.435 161 H CB 1.218 30.988 29.762 0.013 0.000 1.428 161 H HN 0.351 nan 8.280 nan 0.000 0.590 162 P HA -0.225 nan 4.420 nan 0.000 0.218 162 P C 1.190 178.595 177.300 0.175 0.000 1.146 162 P CA 1.872 65.058 63.100 0.143 0.000 0.813 162 P CB -0.050 31.680 31.700 0.051 0.000 0.778 163 T N -4.413 110.313 114.554 0.287 0.000 3.072 163 T HA 0.059 4.409 4.350 -0.001 0.000 0.266 163 T C 1.648 176.325 174.700 -0.038 0.000 1.127 163 T CA 0.918 63.050 62.100 0.054 0.000 1.107 163 T CB -0.736 68.084 68.868 -0.080 0.000 0.910 163 T HN -0.022 nan 8.240 nan 0.000 0.513 164 S N 0.507 116.195 115.700 -0.019 0.000 2.523 164 S HA 0.196 4.666 4.470 -0.001 0.000 0.217 164 S C 1.840 176.377 174.600 -0.106 0.000 0.996 164 S CA -0.402 57.727 58.200 -0.117 0.000 0.921 164 S CB 0.097 63.261 63.200 -0.061 0.000 0.829 164 S HN 0.561 nan 8.310 nan 0.000 0.495 165 Q N 1.403 121.208 119.800 0.008 0.000 2.079 165 Q HA -0.040 4.299 4.340 -0.001 0.000 0.200 165 Q C -0.944 175.046 176.000 -0.016 0.000 0.974 165 Q CA 1.300 57.149 55.803 0.076 0.000 0.840 165 Q CB -1.236 27.544 28.738 0.071 0.000 0.898 165 Q HN 0.389 nan 8.270 nan 0.000 0.430 166 P HA -0.168 nan 4.420 nan 0.000 0.221 166 P C 1.151 178.275 177.300 -0.293 0.000 1.145 166 P CA 0.843 63.886 63.100 -0.094 0.000 0.795 166 P CB -0.007 31.686 31.700 -0.013 0.000 0.775 167 L N -1.836 118.965 121.223 -0.703 0.000 2.191 167 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 167 L C 1.243 177.567 176.870 -0.911 0.000 1.103 167 L CA 1.864 55.901 54.840 -1.338 0.000 0.769 167 L CB -0.998 40.077 42.059 -1.640 0.000 0.908 167 L HN -0.128 nan 8.230 nan 0.000 0.438 168 F N -0.036 119.841 119.950 -0.121 0.000 2.639 168 F HA 0.496 5.022 4.527 -0.001 0.000 0.302 168 F C 1.350 177.296 175.800 0.243 0.000 1.097 168 F CA -0.337 57.730 58.000 0.113 0.000 1.294 168 F CB -1.148 37.983 39.000 0.219 0.000 1.027 168 F HN 0.006 nan 8.300 nan 0.000 0.550 169 A N 1.331 124.272 122.820 0.203 0.000 2.520 169 A HA 0.393 4.713 4.320 -0.001 0.000 0.235 169 A C -0.379 177.323 177.584 0.196 0.000 1.065 169 A CA 0.298 52.377 52.037 0.068 0.000 0.764 169 A CB -0.348 18.667 19.000 0.025 0.000 1.002 169 A HN 0.359 nan 8.150 nan 0.000 0.502 170 F N -1.207 118.809 119.950 0.110 0.000 2.645 170 F HA 0.693 5.219 4.527 -0.001 0.000 0.310 170 F C -0.581 175.278 175.800 0.097 0.000 1.102 170 F CA -1.181 56.888 58.000 0.114 0.000 0.952 170 F CB 0.996 40.086 39.000 0.150 0.000 1.326 170 F HN 0.593 nan 8.300 nan 0.000 0.456 171 E N 1.463 121.902 120.200 0.400 0.000 2.283 171 E HA 0.228 4.578 4.350 -0.001 0.000 0.271 171 E C -1.672 175.228 176.600 0.500 0.000 1.031 171 E CA -0.697 55.881 56.400 0.297 0.000 0.868 171 E CB 2.190 31.988 29.700 0.163 0.000 1.094 171 E HN 0.727 nan 8.360 nan 0.000 0.401 172 W N 2.996 124.377 121.300 0.136 0.000 3.261 172 W HA 0.250 4.909 4.660 -0.001 0.000 0.321 172 W C -1.657 174.897 176.519 0.059 0.000 1.076 172 W CA -0.472 56.950 57.345 0.129 0.000 1.261 172 W CB 0.880 30.460 29.460 0.200 0.000 1.166 172 W HN 0.500 nan 8.180 nan 0.000 0.395 173 R N 3.570 123.898 120.500 -0.288 0.000 2.407 173 R HA 0.578 4.917 4.340 -0.001 0.000 0.303 173 R C -1.115 174.980 176.300 -0.343 0.000 0.981 173 R CA -0.306 55.668 56.100 -0.211 0.000 0.905 173 R CB 1.707 31.925 30.300 -0.136 0.000 1.099 173 R HN 0.307 nan 8.270 nan 0.000 0.459 174 D N 1.681 121.995 120.400 -0.144 0.000 2.530 174 D HA 0.148 4.787 4.640 -0.001 0.000 0.193 174 D C -2.306 173.995 176.300 0.001 0.000 1.243 174 D CA -0.992 52.953 54.000 -0.092 0.000 0.803 174 D CB 1.531 42.289 40.800 -0.071 0.000 1.955 174 D HN 0.186 nan 8.370 nan 0.000 0.529 175 P HA -0.158 nan 4.420 nan 0.000 0.214 175 P C 0.834 178.151 177.300 0.029 0.000 1.163 175 P CA 1.182 64.287 63.100 0.009 0.000 0.889 175 P CB 0.315 32.015 31.700 -0.000 0.000 0.790 176 E N -0.944 119.279 120.200 0.038 0.000 2.097 176 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 176 E C 1.906 178.544 176.600 0.063 0.000 1.000 176 E CA 1.033 57.462 56.400 0.049 0.000 0.804 176 E CB -1.066 28.668 29.700 0.057 0.000 0.740 176 E HN 0.150 nan 8.360 nan 0.000 0.454 177 M N -0.957 118.702 119.600 0.098 0.000 2.337 177 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 177 M C 1.386 177.725 176.300 0.065 0.000 1.067 177 M CA 2.133 57.499 55.300 0.110 0.000 1.074 177 M CB -0.573 32.145 32.600 0.197 0.000 1.395 177 M HN 0.301 nan 8.290 nan 0.000 0.431 178 G N 0.539 109.369 108.800 0.050 0.000 2.604 178 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.205 178 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.205 178 G C 0.367 175.283 174.900 0.026 0.000 1.186 178 G CA 0.098 45.216 45.100 0.030 0.000 0.753 178 G HN 0.656 nan 8.290 nan 0.000 0.526 179 I N -1.912 118.679 120.570 0.034 0.000 3.174 179 I HA 0.868 5.037 4.170 -0.001 0.000 0.313 179 I C -0.624 175.518 176.117 0.042 0.000 1.155 179 I CA -0.858 60.458 61.300 0.027 0.000 0.977 179 I CB 2.319 40.328 38.000 0.015 0.000 1.248 179 I HN 0.302 nan 8.210 nan 0.000 0.453 180 S N 1.574 117.290 115.700 0.027 0.000 2.756 180 S HA 0.859 5.329 4.470 -0.001 0.000 0.303 180 S C -0.296 174.318 174.600 0.023 0.000 1.135 180 S CA 0.306 58.523 58.200 0.029 0.000 1.066 180 S CB 0.794 63.996 63.200 0.003 0.000 1.008 180 S HN 1.221 nan 8.310 nan 0.000 0.482 181 G N 3.631 112.453 108.800 0.036 0.000 3.403 181 G HA2 0.355 4.315 3.960 -0.001 0.000 0.156 181 G HA3 0.355 4.315 3.960 -0.001 0.000 0.156 181 G C -1.325 173.588 174.900 0.023 0.000 1.210 181 G CA -0.289 44.823 45.100 0.020 0.000 1.452 181 G HN 0.592 nan 8.290 nan 0.000 0.720 182 Q N -0.175 119.612 119.800 -0.022 0.000 2.389 182 Q HA 0.690 5.029 4.340 -0.001 0.000 0.277 182 Q C -1.395 174.475 176.000 -0.216 0.000 1.082 182 Q CA -0.523 55.227 55.803 -0.089 0.000 0.810 182 Q CB 3.050 31.744 28.738 -0.074 0.000 1.374 182 Q HN 0.358 nan 8.270 nan 0.000 0.422 183 L N 0.123 121.058 121.223 -0.481 0.000 2.301 183 L HA 0.812 5.152 4.340 -0.001 0.000 0.264 183 L C -0.134 176.172 176.870 -0.940 0.000 1.016 183 L CA -0.649 53.781 54.840 -0.684 0.000 0.821 183 L CB 2.376 43.950 42.059 -0.808 0.000 1.346 183 L HN 0.613 nan 8.230 nan 0.000 0.429 184 T N -1.093 113.027 114.554 -0.723 0.000 2.711 184 T HA 0.510 4.859 4.350 -0.001 0.000 0.302 184 T C -2.077 172.330 174.700 -0.490 0.000 1.373 184 T CA -0.456 61.325 62.100 -0.533 0.000 1.000 184 T CB 0.993 69.764 68.868 -0.162 0.000 1.483 184 T HN 0.390 nan 8.240 nan 0.000 0.499 185 W N 0.948 122.254 121.300 0.009 0.000 2.448 185 W HA 0.527 5.186 4.660 -0.001 0.000 0.339 185 W C 1.220 177.725 176.519 -0.024 0.000 1.124 185 W CA -0.392 56.943 57.345 -0.018 0.000 1.262 185 W CB 0.851 30.300 29.460 -0.019 0.000 1.251 185 W HN 0.712 nan 8.180 nan 0.000 0.597 186 T N -1.670 112.985 114.554 0.167 0.000 3.132 186 T HA 0.411 4.760 4.350 -0.001 0.000 0.274 186 T C 0.237 174.992 174.700 0.092 0.000 1.011 186 T CA -0.459 61.693 62.100 0.087 0.000 0.899 186 T CB -0.062 68.814 68.868 0.013 0.000 1.089 186 T HN 0.237 nan 8.240 nan 0.000 0.543 187 R N 0.311 120.897 120.500 0.144 0.000 2.774 187 R HA 0.464 4.803 4.340 -0.001 0.000 0.272 187 R C -0.810 175.552 176.300 0.103 0.000 1.000 187 R CA -1.186 55.001 56.100 0.145 0.000 0.906 187 R CB 1.180 31.585 30.300 0.176 0.000 1.227 187 R HN 0.221 nan 8.270 nan 0.000 0.468 188 L N 3.945 125.218 121.223 0.083 0.000 2.628 188 L HA 0.059 4.399 4.340 -0.001 0.000 0.274 188 L C -1.919 174.863 176.870 -0.146 0.000 1.209 188 L CA -1.007 53.779 54.840 -0.089 0.000 0.930 188 L CB 0.407 42.443 42.059 -0.039 0.000 1.183 188 L HN 0.142 nan 8.230 nan 0.000 0.492 189 P HA 0.135 nan 4.420 nan 0.000 0.282 189 P C -1.037 176.030 177.300 -0.389 0.000 1.249 189 P CA -0.636 62.034 63.100 -0.717 0.000 0.806 189 P CB 0.831 31.783 31.700 -1.246 0.000 0.984 190 Q N 1.633 121.218 119.800 -0.358 0.000 2.340 190 Q HA 0.428 4.768 4.340 -0.001 0.000 0.249 190 Q C 1.172 177.110 176.000 -0.103 0.000 0.957 190 Q CA 1.204 56.936 55.803 -0.119 0.000 0.882 190 Q CB -0.326 28.287 28.738 -0.209 0.000 1.235 190 Q HN 0.760 nan 8.270 nan 0.000 0.439 191 G N 2.683 111.480 108.800 -0.005 0.000 2.176 191 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 191 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 191 G C -0.412 174.537 174.900 0.081 0.000 0.979 191 G CA 0.126 45.239 45.100 0.022 0.000 0.641 191 G HN 0.595 nan 8.290 nan 0.000 0.530 192 F N 2.798 122.672 119.950 -0.128 0.000 2.391 192 F HA 0.524 5.051 4.527 -0.001 0.000 0.359 192 F C 1.736 177.474 175.800 -0.104 0.000 1.122 192 F CA -1.060 56.882 58.000 -0.096 0.000 1.120 192 F CB 0.841 39.709 39.000 -0.221 0.000 1.142 192 F HN 0.245 nan 8.300 nan 0.000 0.483 193 K N 2.730 122.817 120.400 -0.522 0.000 2.127 193 K HA -0.308 4.012 4.320 -0.001 0.000 0.212 193 K C 0.627 176.862 176.600 -0.608 0.000 1.050 193 K CA 2.490 58.477 56.287 -0.500 0.000 0.929 193 K CB -0.380 31.880 32.500 -0.401 0.000 0.715 193 K HN 0.515 nan 8.250 nan 0.000 0.457 194 N N 0.116 118.189 118.700 -1.045 0.000 2.353 194 N HA 0.050 4.789 4.740 -0.001 0.000 0.185 194 N C 1.147 176.417 175.510 -0.400 0.000 1.098 194 N CA 0.692 53.378 53.050 -0.607 0.000 0.872 194 N CB 0.318 38.516 38.487 -0.483 0.000 0.970 194 N HN 0.243 nan 8.380 nan 0.000 0.467 195 S N 1.797 117.219 115.700 -0.462 0.000 2.365 195 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 195 S C -0.650 173.529 174.600 -0.701 0.000 1.039 195 S CA 1.295 59.101 58.200 -0.658 0.000 1.033 195 S CB -1.071 61.405 63.200 -1.205 0.000 0.887 195 S HN 0.317 nan 8.310 nan 0.000 0.447 196 P HA -0.066 nan 4.420 nan 0.000 0.215 196 P C 1.498 178.763 177.300 -0.059 0.000 1.157 196 P CA 1.399 64.430 63.100 -0.115 0.000 0.874 196 P CB -0.271 31.394 31.700 -0.058 0.000 0.790 197 T N -0.414 114.076 114.554 -0.107 0.000 2.737 197 T HA -0.059 4.290 4.350 -0.001 0.000 0.265 197 T C 1.773 176.457 174.700 -0.027 0.000 1.038 197 T CA 1.017 63.083 62.100 -0.056 0.000 1.144 197 T CB -0.933 67.890 68.868 -0.075 0.000 0.866 197 T HN 0.029 nan 8.240 nan 0.000 0.434 198 L N -0.085 121.109 121.223 -0.049 0.000 2.046 198 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 198 L C 2.288 179.172 176.870 0.023 0.000 1.077 198 L CA 1.377 56.213 54.840 -0.006 0.000 0.747 198 L CB -0.545 41.518 42.059 0.007 0.000 0.896 198 L HN 0.213 nan 8.230 nan 0.000 0.432 199 F N 1.242 121.145 119.950 -0.079 0.000 2.146 199 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 199 F C 2.190 177.997 175.800 0.011 0.000 1.096 199 F CA 1.954 59.961 58.000 0.011 0.000 1.275 199 F CB -0.255 38.805 39.000 0.100 0.000 1.008 199 F HN 0.111 nan 8.300 nan 0.000 0.480 200 D N -0.127 120.258 120.400 -0.025 0.000 2.104 200 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 200 D C 2.041 178.326 176.300 -0.026 0.000 0.994 200 D CA 1.929 55.885 54.000 -0.074 0.000 0.830 200 D CB -0.135 40.704 40.800 0.065 0.000 0.959 200 D HN 0.505 nan 8.370 nan 0.000 0.452 201 E N 0.072 120.283 120.200 0.018 0.000 2.058 201 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 201 E C 2.232 178.821 176.600 -0.018 0.000 0.997 201 E CA 1.015 57.442 56.400 0.046 0.000 0.801 201 E CB -0.262 29.448 29.700 0.016 0.000 0.746 201 E HN 0.373 nan 8.360 nan 0.000 0.450 202 A N 1.338 124.093 122.820 -0.110 0.000 1.908 202 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 202 A C 2.191 179.652 177.584 -0.205 0.000 1.181 202 A CA 1.256 53.220 52.037 -0.122 0.000 0.627 202 A CB -0.564 18.366 19.000 -0.116 0.000 0.818 202 A HN 0.203 nan 8.150 nan 0.000 0.445 203 L N -1.083 119.854 121.223 -0.476 0.000 2.141 203 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 203 L C 2.314 178.973 176.870 -0.352 0.000 1.094 203 L CA 1.750 56.247 54.840 -0.572 0.000 0.763 203 L CB -0.657 40.876 42.059 -0.877 0.000 0.908 203 L HN 0.493 nan 8.230 nan 0.000 0.437 204 H N -0.340 118.619 119.070 -0.186 0.000 2.326 204 H HA -0.034 4.521 4.556 -0.001 0.000 0.301 204 H C 2.336 177.630 175.328 -0.058 0.000 1.081 204 H CA 1.569 57.561 56.048 -0.094 0.000 1.334 204 H CB 0.140 29.865 29.762 -0.061 0.000 1.385 204 H HN 0.342 nan 8.280 nan 0.000 0.504 205 R N 0.355 120.896 120.500 0.068 0.000 2.096 205 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 205 R C 1.749 178.070 176.300 0.035 0.000 1.127 205 R CA 1.225 57.352 56.100 0.046 0.000 0.968 205 R CB 0.013 30.333 30.300 0.033 0.000 0.861 205 R HN 0.321 nan 8.270 nan 0.000 0.440 206 D N 0.429 120.834 120.400 0.009 0.000 2.224 206 D HA -0.049 4.590 4.640 -0.001 0.000 0.205 206 D C 1.624 177.937 176.300 0.022 0.000 0.965 206 D CA 0.924 54.945 54.000 0.035 0.000 0.852 206 D CB 0.259 41.113 40.800 0.090 0.000 0.947 206 D HN 0.207 nan 8.370 nan 0.000 0.494 207 L N 0.169 121.380 121.223 -0.019 0.000 2.585 207 L HA 0.198 4.538 4.340 -0.001 0.000 0.226 207 L C 2.304 179.246 176.870 0.121 0.000 1.113 207 L CA -0.084 54.766 54.840 0.016 0.000 0.876 207 L CB 0.088 42.086 42.059 -0.101 0.000 1.072 207 L HN -0.115 nan 8.230 nan 0.000 0.468 208 A N 1.188 124.064 122.820 0.094 0.000 1.892 208 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 208 A C 1.750 179.395 177.584 0.102 0.000 1.188 208 A CA 2.467 54.564 52.037 0.099 0.000 0.631 208 A CB -0.591 18.452 19.000 0.071 0.000 0.822 208 A HN 0.432 nan 8.150 nan 0.000 0.447 209 D N -1.102 119.356 120.400 0.096 0.000 2.116 209 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 209 D C 1.563 177.917 176.300 0.090 0.000 0.998 209 D CA 1.584 55.629 54.000 0.075 0.000 0.836 209 D CB -0.432 40.414 40.800 0.076 0.000 0.951 209 D HN 0.525 nan 8.370 nan 0.000 0.449 210 F N 1.404 121.366 119.950 0.021 0.000 2.134 210 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 210 F C 2.157 178.004 175.800 0.080 0.000 1.097 210 F CA 1.359 59.399 58.000 0.067 0.000 1.264 210 F CB 0.029 39.080 39.000 0.084 0.000 1.001 210 F HN -0.227 nan 8.300 nan 0.000 0.479 211 R N -0.205 120.446 120.500 0.250 0.000 2.096 211 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 211 R C 2.027 178.321 176.300 -0.010 0.000 1.127 211 R CA 1.756 57.940 56.100 0.140 0.000 0.968 211 R CB -0.536 29.857 30.300 0.156 0.000 0.861 211 R HN 0.313 nan 8.270 nan 0.000 0.440 212 I N 1.012 121.562 120.570 -0.033 0.000 2.353 212 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 212 I C 2.132 178.147 176.117 -0.169 0.000 1.119 212 I CA 1.428 62.686 61.300 -0.071 0.000 1.417 212 I CB -0.284 37.690 38.000 -0.043 0.000 1.078 212 I HN 0.105 nan 8.210 nan 0.000 0.421 213 Q N -0.382 119.236 119.800 -0.303 0.000 2.369 213 Q HA -0.049 4.291 4.340 -0.001 0.000 0.206 213 Q C 0.019 175.523 176.000 -0.827 0.000 0.963 213 Q CA 0.848 56.322 55.803 -0.547 0.000 0.894 213 Q CB 0.125 28.460 28.738 -0.670 0.000 0.965 213 Q HN 0.567 nan 8.270 nan 0.000 0.475 214 H N -0.590 118.294 119.070 -0.310 0.000 2.439 214 H HA 0.144 4.699 4.556 -0.001 0.000 0.228 214 H C -1.889 173.350 175.328 -0.147 0.000 1.423 214 H CA -1.682 54.198 56.048 -0.280 0.000 1.386 214 H CB 0.861 30.316 29.762 -0.512 0.000 1.641 214 H HN 0.118 nan 8.280 nan 0.000 0.508 215 P HA -0.112 nan 4.420 nan 0.000 0.220 215 P C 0.561 177.887 177.300 0.044 0.000 1.148 215 P CA 0.952 64.056 63.100 0.007 0.000 0.803 215 P CB 0.559 32.252 31.700 -0.011 0.000 0.782 216 D N -0.369 120.067 120.400 0.060 0.000 2.349 216 D HA 0.108 4.747 4.640 -0.001 0.000 0.224 216 D C 0.861 177.257 176.300 0.161 0.000 1.029 216 D CA 0.374 54.436 54.000 0.102 0.000 0.879 216 D CB 0.260 41.104 40.800 0.072 0.000 0.906 216 D HN 0.296 nan 8.370 nan 0.000 0.528 217 L N 0.796 122.091 121.223 0.121 0.000 2.331 217 L HA 0.444 4.783 4.340 -0.001 0.000 0.275 217 L C 0.101 177.024 176.870 0.088 0.000 1.022 217 L CA -0.778 54.144 54.840 0.137 0.000 0.812 217 L CB 2.312 44.438 42.059 0.112 0.000 1.257 217 L HN -0.307 nan 8.230 nan 0.000 0.435 218 I N 3.808 124.407 120.570 0.049 0.000 2.328 218 I HA 0.241 4.411 4.170 -0.001 0.000 0.287 218 I C -0.831 175.306 176.117 0.032 0.000 1.012 218 I CA -0.497 60.785 61.300 -0.030 0.000 1.195 218 I CB 1.679 39.562 38.000 -0.194 0.000 1.350 218 I HN 0.275 nan 8.210 nan 0.000 0.464 219 L N 8.509 129.767 121.223 0.058 0.000 2.316 219 L HA 0.502 4.842 4.340 -0.001 0.000 0.280 219 L C -1.099 175.793 176.870 0.036 0.000 1.006 219 L CA -0.269 54.603 54.840 0.054 0.000 0.836 219 L CB 0.942 43.075 42.059 0.125 0.000 1.221 219 L HN 0.372 nan 8.230 nan 0.000 0.418 220 L N 5.223 126.445 121.223 -0.002 0.000 2.325 220 L HA 0.588 4.927 4.340 -0.001 0.000 0.278 220 L C -0.323 176.630 176.870 0.138 0.000 1.023 220 L CA -0.298 54.590 54.840 0.080 0.000 0.811 220 L CB 1.747 43.861 42.059 0.093 0.000 1.249 220 L HN 0.816 nan 8.230 nan 0.000 0.431 221 Q N 2.915 122.824 119.800 0.182 0.000 2.309 221 Q HA 0.436 4.775 4.340 -0.001 0.000 0.273 221 Q C -1.989 174.144 176.000 0.220 0.000 1.040 221 Q CA -0.877 55.008 55.803 0.136 0.000 0.834 221 Q CB 2.493 31.161 28.738 -0.117 0.000 1.345 221 Q HN 0.473 nan 8.270 nan 0.000 0.414 222 Y N 4.429 124.761 120.300 0.053 0.000 2.445 222 Y HA 0.424 4.973 4.550 -0.001 0.000 0.332 222 Y C 0.085 176.010 175.900 0.041 0.000 1.037 222 Y CA -0.241 57.874 58.100 0.026 0.000 1.296 222 Y CB 0.341 38.762 38.460 -0.065 0.000 1.099 222 Y HN 0.799 nan 8.280 nan 0.000 0.496 223 V N 1.622 121.424 119.914 -0.187 0.000 0.687 223 V HA -0.442 3.678 4.120 -0.001 0.000 0.092 223 V C 0.755 176.977 176.094 0.214 0.000 0.833 223 V CA 1.831 64.128 62.300 -0.004 0.000 3.109 223 V CB -0.992 30.695 31.823 -0.226 0.000 0.222 223 V HN 0.830 nan 8.190 nan 0.000 0.151 224 D N 1.373 121.796 120.400 0.039 0.000 2.615 224 D HA 0.228 4.867 4.640 -0.001 0.000 0.236 224 D C -0.461 175.831 176.300 -0.013 0.000 1.233 224 D CA 0.003 54.008 54.000 0.009 0.000 0.829 224 D CB -0.016 40.606 40.800 -0.297 0.000 1.024 224 D HN 0.722 nan 8.370 nan 0.000 0.490 225 D N 1.036 121.462 120.400 0.044 0.000 2.549 225 D HA 0.320 4.960 4.640 -0.001 0.000 0.251 225 D C -0.422 176.029 176.300 0.251 0.000 1.153 225 D CA -0.444 53.620 54.000 0.108 0.000 0.861 225 D CB 2.219 43.042 40.800 0.039 0.000 1.207 225 D HN 0.028 nan 8.370 nan 0.000 0.543 226 L N 1.670 123.024 121.223 0.219 0.000 2.333 226 L HA 0.588 4.927 4.340 -0.001 0.000 0.269 226 L C -0.662 176.191 176.870 -0.029 0.000 1.010 226 L CA -0.967 53.944 54.840 0.119 0.000 0.818 226 L CB 1.709 43.736 42.059 -0.053 0.000 1.306 226 L HN 0.251 nan 8.230 nan 0.000 0.430 227 L N 2.894 123.934 121.223 -0.305 0.000 2.439 227 L HA 0.687 5.027 4.340 -0.001 0.000 0.270 227 L C -1.729 174.994 176.870 -0.244 0.000 0.972 227 L CA -0.398 54.103 54.840 -0.565 0.000 0.836 227 L CB 1.681 42.890 42.059 -1.417 0.000 1.255 227 L HN 0.500 nan 8.230 nan 0.000 0.404 228 L N 5.230 126.386 121.223 -0.111 0.000 2.305 228 L HA 0.942 5.282 4.340 -0.001 0.000 0.284 228 L C -0.714 176.217 176.870 0.102 0.000 1.013 228 L CA -0.099 54.742 54.840 0.002 0.000 0.819 228 L CB 1.480 43.541 42.059 0.003 0.000 1.227 228 L HN 0.785 nan 8.230 nan 0.000 0.417 229 A N 4.217 127.124 122.820 0.144 0.000 2.356 229 A HA 0.974 5.293 4.320 -0.001 0.000 0.310 229 A C -0.874 176.878 177.584 0.279 0.000 1.075 229 A CA 0.049 52.225 52.037 0.232 0.000 0.746 229 A CB 1.384 20.589 19.000 0.342 0.000 1.221 229 A HN 1.003 nan 8.150 nan 0.000 0.443 230 A N 0.824 123.791 122.820 0.245 0.000 2.437 230 A HA 0.796 5.115 4.320 -0.001 0.000 0.288 230 A C 1.108 178.694 177.584 0.003 0.000 1.201 230 A CA 0.274 52.437 52.037 0.210 0.000 0.795 230 A CB 0.336 19.379 19.000 0.072 0.000 1.359 230 A HN 1.488 nan 8.150 nan 0.000 0.435 231 T N -1.816 112.606 114.554 -0.220 0.000 2.937 231 T HA 0.149 4.499 4.350 -0.001 0.000 0.260 231 T C 1.002 175.618 174.700 -0.140 0.000 1.051 231 T CA 1.274 63.210 62.100 -0.274 0.000 1.141 231 T CB -0.561 68.115 68.868 -0.319 0.000 0.879 231 T HN 1.385 nan 8.240 nan 0.000 0.459 232 S N -0.126 115.401 115.700 -0.287 0.000 2.689 232 S HA 0.469 4.939 4.470 -0.001 0.000 0.306 232 S C 0.837 174.855 174.600 -0.969 0.000 1.104 232 S CA -0.713 57.139 58.200 -0.580 0.000 0.973 232 S CB 2.362 65.346 63.200 -0.361 0.000 1.121 232 S HN 0.315 nan 8.310 nan 0.000 0.523 233 E N -0.417 118.911 120.200 -1.453 0.000 2.107 233 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 233 E C 1.501 177.812 176.600 -0.483 0.000 0.982 233 E CA 0.488 56.115 56.400 -1.289 0.000 0.809 233 E CB -0.065 28.744 29.700 -1.486 0.000 0.756 233 E HN 0.595 nan 8.360 nan 0.000 0.459 234 L N 1.575 122.576 121.223 -0.370 0.000 2.109 234 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 234 L C 1.570 178.373 176.870 -0.113 0.000 1.086 234 L CA 1.739 56.475 54.840 -0.174 0.000 0.760 234 L CB -0.827 41.146 42.059 -0.144 0.000 0.910 234 L HN 0.196 nan 8.230 nan 0.000 0.437 235 D N -1.088 119.223 120.400 -0.149 0.000 2.144 235 D HA -0.209 4.431 4.640 -0.001 0.000 0.199 235 D C 2.257 178.533 176.300 -0.040 0.000 0.984 235 D CA 1.326 55.276 54.000 -0.084 0.000 0.834 235 D CB -0.138 40.607 40.800 -0.092 0.000 0.955 235 D HN 0.423 nan 8.370 nan 0.000 0.465 236 C N 0.952 120.221 119.300 -0.051 0.000 2.440 236 C HA -0.091 4.368 4.460 -0.001 0.000 0.278 236 C C 2.617 177.665 174.990 0.095 0.000 1.295 236 C CA 0.751 59.788 59.018 0.032 0.000 1.738 236 C CB -0.882 26.900 27.740 0.069 0.000 1.987 236 C HN 0.304 nan 8.230 nan 0.000 0.492 237 Q N -0.517 119.354 119.800 0.118 0.000 2.119 237 Q HA -0.180 4.159 4.340 -0.001 0.000 0.201 237 Q C 2.442 178.605 176.000 0.272 0.000 0.972 237 Q CA 1.395 57.372 55.803 0.291 0.000 0.847 237 Q CB -0.168 28.701 28.738 0.219 0.000 0.903 237 Q HN 0.689 nan 8.270 nan 0.000 0.433 238 Q N -0.486 119.387 119.800 0.121 0.000 2.123 238 Q HA -0.046 4.294 4.340 -0.001 0.000 0.199 238 Q C 2.182 178.208 176.000 0.044 0.000 0.966 238 Q CA 1.485 57.337 55.803 0.083 0.000 0.845 238 Q CB -0.433 28.322 28.738 0.029 0.000 0.907 238 Q HN 0.468 nan 8.270 nan 0.000 0.439 239 G N 0.266 109.068 108.800 0.003 0.000 2.422 239 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.218 239 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.218 239 G C 1.422 176.356 174.900 0.057 0.000 1.140 239 G CA 1.217 46.283 45.100 -0.056 0.000 0.775 239 G HN 0.301 nan 8.290 nan 0.000 0.545 240 T N 0.541 115.154 114.554 0.097 0.000 2.770 240 T HA -0.023 4.327 4.350 -0.001 0.000 0.263 240 T C 2.516 177.270 174.700 0.090 0.000 1.039 240 T CA 0.825 62.961 62.100 0.060 0.000 1.142 240 T CB -0.091 68.773 68.868 -0.005 0.000 0.868 240 T HN 0.229 nan 8.240 nan 0.000 0.435 241 R N 1.139 121.809 120.500 0.284 0.000 2.091 241 R HA -0.007 4.333 4.340 -0.001 0.000 0.238 241 R C 2.784 178.949 176.300 -0.225 0.000 1.136 241 R CA 1.393 57.540 56.100 0.078 0.000 0.959 241 R CB -0.485 30.030 30.300 0.358 0.000 0.856 241 R HN 0.344 nan 8.270 nan 0.000 0.437 242 A N 1.055 123.881 122.820 0.011 0.000 1.933 242 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 242 A C 2.066 179.734 177.584 0.141 0.000 1.175 242 A CA 1.011 53.112 52.037 0.106 0.000 0.628 242 A CB -0.383 18.675 19.000 0.097 0.000 0.814 242 A HN 0.225 nan 8.150 nan 0.000 0.444 243 L N -0.261 120.975 121.223 0.022 0.000 2.027 243 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 243 L C 2.277 178.926 176.870 -0.369 0.000 1.074 243 L CA 1.567 56.202 54.840 -0.342 0.000 0.745 243 L CB -0.533 41.256 42.059 -0.450 0.000 0.898 243 L HN 0.393 nan 8.230 nan 0.000 0.433 244 L N -0.919 120.040 121.223 -0.439 0.000 2.046 244 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 244 L C 2.634 179.244 176.870 -0.433 0.000 1.077 244 L CA 1.391 55.893 54.840 -0.564 0.000 0.747 244 L CB -0.629 40.954 42.059 -0.793 0.000 0.896 244 L HN 0.354 nan 8.230 nan 0.000 0.432 245 Q N -0.281 119.263 119.800 -0.425 0.000 2.170 245 Q HA -0.157 4.182 4.340 -0.001 0.000 0.203 245 Q C 2.074 178.076 176.000 0.003 0.000 0.976 245 Q CA 2.120 57.890 55.803 -0.055 0.000 0.858 245 Q CB -0.327 28.479 28.738 0.114 0.000 0.907 245 Q HN 0.347 nan 8.270 nan 0.000 0.433 246 T N 0.350 114.890 114.554 -0.024 0.000 2.812 246 T HA -0.023 4.327 4.350 -0.001 0.000 0.264 246 T C 1.626 176.321 174.700 -0.009 0.000 1.042 246 T CA 1.127 63.242 62.100 0.024 0.000 1.140 246 T CB -0.154 68.747 68.868 0.056 0.000 0.870 246 T HN 0.230 nan 8.240 nan 0.000 0.445 247 L N 0.591 121.761 121.223 -0.089 0.000 2.141 247 L HA 0.033 4.372 4.340 -0.001 0.000 0.209 247 L C 2.926 179.819 176.870 0.037 0.000 1.094 247 L CA 1.144 55.976 54.840 -0.014 0.000 0.763 247 L CB -0.837 41.148 42.059 -0.123 0.000 0.908 247 L HN 0.337 nan 8.230 nan 0.000 0.437 248 G N -0.022 108.766 108.800 -0.019 0.000 2.404 248 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.215 248 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.215 248 G C 1.307 176.226 174.900 0.033 0.000 1.174 248 G CA 0.826 45.933 45.100 0.011 0.000 0.780 248 G HN 0.444 nan 8.290 nan 0.000 0.537 249 N N 0.020 118.747 118.700 0.045 0.000 2.289 249 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 249 N C 1.980 177.509 175.510 0.033 0.000 1.016 249 N CA 0.381 53.459 53.050 0.047 0.000 0.872 249 N CB -0.114 38.410 38.487 0.061 0.000 0.973 249 N HN 0.247 nan 8.380 nan 0.000 0.433 250 L N -0.735 120.518 121.223 0.051 0.000 2.418 250 L HA 0.139 4.478 4.340 -0.001 0.000 0.218 250 L C 1.549 178.345 176.870 -0.124 0.000 1.125 250 L CA 0.374 55.238 54.840 0.040 0.000 0.835 250 L CB 0.066 42.258 42.059 0.223 0.000 0.953 250 L HN 0.287 nan 8.230 nan 0.000 0.454 251 G N -1.793 106.950 108.800 -0.095 0.000 2.195 251 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.224 251 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.224 251 G C 0.072 174.858 174.900 -0.190 0.000 0.990 251 G CA -0.469 44.531 45.100 -0.167 0.000 0.639 251 G HN 0.161 nan 8.290 nan 0.000 0.514 252 Y N 1.019 121.328 120.300 0.016 0.000 2.357 252 Y HA 0.701 5.250 4.550 -0.001 0.000 0.340 252 Y C 1.196 177.086 175.900 -0.017 0.000 1.260 252 Y CA -0.183 57.932 58.100 0.025 0.000 1.425 252 Y CB 0.563 39.036 38.460 0.022 0.000 1.326 252 Y HN 0.016 nan 8.280 nan 0.000 0.580 253 R N 1.027 121.626 120.500 0.165 0.000 2.575 253 R HA 0.687 5.026 4.340 -0.001 0.000 0.293 253 R C -1.090 175.233 176.300 0.038 0.000 0.983 253 R CA -1.159 54.982 56.100 0.067 0.000 0.887 253 R CB 1.786 32.138 30.300 0.086 0.000 1.184 253 R HN 0.737 nan 8.270 nan 0.000 0.445 254 A N 1.334 124.133 122.820 -0.035 0.000 2.306 254 A HA 0.385 4.704 4.320 -0.001 0.000 0.314 254 A C 0.056 177.787 177.584 0.244 0.000 1.164 254 A CA -0.395 51.641 52.037 -0.002 0.000 0.822 254 A CB 1.113 19.944 19.000 -0.281 0.000 1.130 254 A HN 0.553 nan 8.150 nan 0.000 0.496 255 S N 1.817 117.640 115.700 0.206 0.000 2.405 255 S HA 0.376 4.846 4.470 -0.001 0.000 0.291 255 S C 1.221 175.999 174.600 0.297 0.000 1.137 255 S CA -0.067 58.256 58.200 0.206 0.000 1.061 255 S CB 0.126 63.379 63.200 0.088 0.000 1.001 255 S HN 1.231 nan 8.310 nan 0.000 0.507 256 A N 5.507 128.513 122.820 0.310 0.000 1.969 256 A HA 0.000 4.319 4.320 -0.001 0.000 0.218 256 A C 2.069 179.621 177.584 -0.054 0.000 1.169 256 A CA 1.418 53.451 52.037 -0.006 0.000 0.635 256 A CB -0.500 18.279 19.000 -0.369 0.000 0.810 256 A HN 0.745 nan 8.150 nan 0.000 0.445 257 K N 0.451 120.851 120.400 -0.001 0.000 2.103 257 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 257 K C 0.952 177.547 176.600 -0.008 0.000 1.048 257 K CA 1.841 58.119 56.287 -0.015 0.000 0.930 257 K CB -0.176 32.324 32.500 -0.000 0.000 0.716 257 K HN 0.461 nan 8.250 nan 0.000 0.444 258 K N -0.545 119.866 120.400 0.018 0.000 2.564 258 K HA 0.332 4.652 4.320 -0.001 0.000 0.205 258 K C -0.890 175.732 176.600 0.037 0.000 1.053 258 K CA -0.087 56.210 56.287 0.016 0.000 1.072 258 K CB 1.252 33.759 32.500 0.011 0.000 0.822 258 K HN 0.075 nan 8.250 nan 0.000 0.497 259 A N 1.658 124.510 122.820 0.054 0.000 2.354 259 A HA 0.146 4.466 4.320 -0.001 0.000 0.281 259 A C -0.213 177.382 177.584 0.017 0.000 1.174 259 A CA -0.272 51.820 52.037 0.092 0.000 0.828 259 A CB 0.145 19.295 19.000 0.250 0.000 1.099 259 A HN 0.303 nan 8.150 nan 0.000 0.516 260 Q N 2.875 122.683 119.800 0.013 0.000 2.810 260 Q HA 0.229 4.568 4.340 -0.001 0.000 0.236 260 Q C -0.602 175.369 176.000 -0.048 0.000 1.278 260 Q CA -0.327 55.470 55.803 -0.011 0.000 1.065 260 Q CB 0.460 29.205 28.738 0.012 0.000 1.364 260 Q HN 0.611 nan 8.270 nan 0.000 0.570 261 I N 1.322 121.819 120.570 -0.121 0.000 2.421 261 I HA -0.038 4.131 4.170 -0.001 0.000 0.291 261 I C 0.384 176.388 176.117 -0.188 0.000 1.089 261 I CA -0.337 60.799 61.300 -0.273 0.000 1.354 261 I CB -0.060 37.568 38.000 -0.620 0.000 1.413 261 I HN 0.694 nan 8.210 nan 0.000 0.513 262 C N 6.044 125.278 119.300 -0.110 0.000 2.619 262 C HA -0.158 4.302 4.460 -0.001 0.000 0.243 262 C C 0.775 175.832 174.990 0.111 0.000 1.189 262 C CA 0.268 59.307 59.018 0.035 0.000 2.652 262 C CB -2.134 25.634 27.740 0.047 0.000 1.614 262 C HN 0.685 nan 8.230 nan 0.000 0.386 263 Q N 0.894 120.752 119.800 0.098 0.000 2.378 263 Q HA 0.437 4.777 4.340 -0.001 0.000 0.276 263 Q C 0.876 176.876 176.000 -0.000 0.000 1.083 263 Q CA -0.707 55.134 55.803 0.065 0.000 0.856 263 Q CB 1.248 30.017 28.738 0.052 0.000 1.383 263 Q HN 0.495 nan 8.270 nan 0.000 0.458 264 K N 0.194 120.542 120.400 -0.088 0.000 2.168 264 K HA 0.110 4.429 4.320 -0.001 0.000 0.201 264 K C 0.107 176.706 176.600 -0.001 0.000 1.049 264 K CA 0.658 56.817 56.287 -0.213 0.000 0.974 264 K CB 0.623 32.952 32.500 -0.284 0.000 0.792 264 K HN 0.387 nan 8.250 nan 0.000 0.463 265 Q N 1.391 121.206 119.800 0.025 0.000 2.348 265 Q HA 0.281 4.620 4.340 -0.001 0.000 0.265 265 Q C -0.777 175.255 176.000 0.054 0.000 0.998 265 Q CA -0.413 55.420 55.803 0.049 0.000 0.831 265 Q CB 1.812 30.557 28.738 0.012 0.000 1.251 265 Q HN 0.006 nan 8.270 nan 0.000 0.456 266 V N -0.275 119.663 119.914 0.040 0.000 2.971 266 V HA 0.630 4.750 4.120 -0.001 0.000 0.309 266 V C -0.773 175.307 176.094 -0.022 0.000 1.130 266 V CA -1.164 61.140 62.300 0.007 0.000 0.964 266 V CB 2.530 34.359 31.823 0.010 0.000 1.029 266 V HN 0.582 nan 8.190 nan 0.000 0.427 267 K N 2.446 122.854 120.400 0.013 0.000 2.213 267 K HA 0.526 4.845 4.320 -0.001 0.000 0.270 267 K C -2.128 174.526 176.600 0.090 0.000 1.002 267 K CA -0.617 55.688 56.287 0.030 0.000 0.868 267 K CB 1.293 33.801 32.500 0.014 0.000 1.093 267 K HN 0.886 nan 8.250 nan 0.000 0.454 268 Y N 5.677 125.925 120.300 -0.088 0.000 2.329 268 Y HA 0.224 4.774 4.550 -0.001 0.000 0.328 268 Y C -0.304 175.524 175.900 -0.119 0.000 0.992 268 Y CA -0.931 57.112 58.100 -0.095 0.000 1.151 268 Y CB 0.747 39.138 38.460 -0.116 0.000 1.150 268 Y HN 0.740 nan 8.280 nan 0.000 0.450 269 L N 5.423 126.339 121.223 -0.511 0.000 4.179 269 L HA -0.263 4.077 4.340 -0.001 0.000 0.418 269 L C 1.118 177.702 176.870 -0.477 0.000 1.168 269 L CA 1.885 56.406 54.840 -0.533 0.000 0.972 269 L CB -1.626 40.001 42.059 -0.720 0.000 2.005 269 L HN 1.162 nan 8.230 nan 0.000 0.935 270 G N -3.865 104.736 108.800 -0.332 0.000 2.792 270 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.201 270 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.201 270 G C 0.106 174.888 174.900 -0.197 0.000 1.322 270 G CA -0.194 44.714 45.100 -0.319 0.000 0.910 270 G HN 0.214 nan 8.290 nan 0.000 0.535 271 Y N 1.283 121.558 120.300 -0.042 0.000 2.480 271 Y HA 0.591 5.141 4.550 -0.001 0.000 0.338 271 Y C 0.881 176.767 175.900 -0.023 0.000 1.220 271 Y CA -0.440 57.648 58.100 -0.020 0.000 1.430 271 Y CB 0.592 39.046 38.460 -0.010 0.000 1.311 271 Y HN 0.391 nan 8.280 nan 0.000 0.575 272 L N 5.714 127.027 121.223 0.151 0.000 2.294 272 L HA 0.452 4.792 4.340 -0.001 0.000 0.283 272 L C -1.370 175.518 176.870 0.031 0.000 1.015 272 L CA -0.839 54.037 54.840 0.060 0.000 0.831 272 L CB 0.388 42.473 42.059 0.042 0.000 1.217 272 L HN 0.493 nan 8.230 nan 0.000 0.420 273 L N 2.829 124.038 121.223 -0.024 0.000 2.333 273 L HA 0.673 5.012 4.340 -0.001 0.000 0.269 273 L C -0.727 176.141 176.870 -0.002 0.000 1.010 273 L CA -0.734 54.078 54.840 -0.047 0.000 0.818 273 L CB 1.328 43.312 42.059 -0.126 0.000 1.306 273 L HN 0.599 nan 8.230 nan 0.000 0.430 274 K N 0.000 120.443 120.400 0.071 0.000 2.780 274 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 274 K CA 0.000 56.361 56.287 0.123 0.000 0.838 274 K CB 0.000 32.516 32.500 0.027 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543