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 1ncb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLEWMGW DATA SEQUENCE ITNTGEPTYG EEFKGRFAFS LETSASTANL QLKNEDKATF FcARGEDNFS DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 1 Q CB 0.000 28.684 28.738 -0.091 0.000 1.108 2 I N 2.559 122.982 120.570 -0.246 0.000 2.441 2 I HA 0.358 4.528 4.170 0.000 0.000 0.287 2 I C -0.651 175.404 176.117 -0.105 0.000 1.049 2 I CA 0.197 61.370 61.300 -0.212 0.000 1.381 2 I CB 1.012 38.708 38.000 -0.506 0.000 1.409 2 I HN 0.154 nan 8.210 nan 0.000 0.523 3 Q N 7.424 127.200 119.800 -0.039 0.000 2.263 3 Q HA 0.523 4.863 4.340 0.000 0.000 0.266 3 Q C -1.267 174.743 176.000 0.018 0.000 1.002 3 Q CA -0.416 55.387 55.803 -0.000 0.000 0.790 3 Q CB 2.402 31.131 28.738 -0.014 0.000 1.272 3 Q HN 0.537 nan 8.270 nan 0.000 0.435 4 L N 1.997 123.256 121.223 0.059 0.000 2.337 4 L HA 0.517 4.857 4.340 0.000 0.000 0.269 4 L C 0.074 176.980 176.870 0.059 0.000 1.018 4 L CA -1.021 53.850 54.840 0.052 0.000 0.876 4 L CB 1.664 43.767 42.059 0.074 0.000 1.236 4 L HN 0.270 nan 8.230 nan 0.000 0.436 5 V N 3.946 123.880 119.914 0.034 0.000 2.607 5 V HA 0.407 4.527 4.120 0.000 0.000 0.289 5 V C -0.065 176.057 176.094 0.048 0.000 1.053 5 V CA 0.024 62.349 62.300 0.041 0.000 0.996 5 V CB 1.754 33.587 31.823 0.017 0.000 0.995 5 V HN 0.849 nan 8.190 nan 0.000 0.476 6 Q N 3.043 122.883 119.800 0.067 0.000 2.852 6 Q HA 0.545 4.885 4.340 0.000 0.000 0.262 6 Q C -0.173 175.872 176.000 0.074 0.000 1.051 6 Q CA -0.665 55.191 55.803 0.089 0.000 0.894 6 Q CB 1.818 30.632 28.738 0.127 0.000 1.381 6 Q HN 0.918 nan 8.270 nan 0.000 0.501 7 S N -0.691 115.062 115.700 0.088 0.000 2.624 7 S HA 0.488 4.958 4.470 0.000 0.000 0.263 7 S C 0.415 175.043 174.600 0.046 0.000 1.287 7 S CA -0.536 57.700 58.200 0.060 0.000 0.990 7 S CB 0.515 63.754 63.200 0.065 0.000 0.950 7 S HN 0.679 nan 8.310 nan 0.000 0.561 8 G N 0.637 109.452 108.800 0.025 0.000 2.599 8 G HA2 0.503 4.463 3.960 0.000 0.000 0.264 8 G HA3 0.503 4.463 3.960 0.000 0.000 0.264 8 G C -2.405 172.502 174.900 0.011 0.000 1.200 8 G CA -1.582 43.523 45.100 0.008 0.000 0.896 8 G HN 0.662 nan 8.290 nan 0.000 0.536 9 P HA 0.111 nan 4.420 nan 0.000 0.268 9 P C -0.634 176.671 177.300 0.008 0.000 1.208 9 P CA 0.349 63.447 63.100 -0.002 0.000 0.777 9 P CB 1.247 32.928 31.700 -0.033 0.000 0.875 10 E N 0.416 120.635 120.200 0.031 0.000 2.272 10 E HA 0.463 4.813 4.350 0.000 0.000 0.269 10 E C -1.276 175.354 176.600 0.049 0.000 0.877 10 E CA -0.984 55.439 56.400 0.038 0.000 0.755 10 E CB 1.656 31.387 29.700 0.052 0.000 1.192 10 E HN 0.247 nan 8.360 nan 0.000 0.422 11 L N 3.478 124.731 121.223 0.049 0.000 2.307 11 L HA 0.541 4.881 4.340 0.000 0.000 0.284 11 L C -1.488 175.433 176.870 0.084 0.000 1.023 11 L CA -0.208 54.677 54.840 0.076 0.000 0.810 11 L CB 0.703 42.814 42.059 0.086 0.000 1.231 11 L HN 0.303 nan 8.230 nan 0.000 0.423 12 K N 4.763 125.221 120.400 0.096 0.000 2.571 12 K HA 0.212 4.532 4.320 0.000 0.000 0.252 12 K C -1.279 175.370 176.600 0.082 0.000 0.956 12 K CA -0.749 55.584 56.287 0.077 0.000 0.822 12 K CB 1.949 34.483 32.500 0.058 0.000 1.286 12 K HN 0.583 nan 8.250 nan 0.000 0.439 13 K N 2.978 123.419 120.400 0.070 0.000 2.448 13 K HA 0.123 4.443 4.320 0.000 0.000 0.278 13 K C -2.245 174.379 176.600 0.040 0.000 1.009 13 K CA -1.043 55.278 56.287 0.056 0.000 0.995 13 K CB 0.266 32.791 32.500 0.042 0.000 0.917 13 K HN 0.125 nan 8.250 nan 0.000 0.481 14 P HA -0.193 nan 4.420 nan 0.000 0.267 14 P C 0.227 177.532 177.300 0.009 0.000 1.158 14 P CA 1.776 64.890 63.100 0.024 0.000 0.756 14 P CB 0.249 31.961 31.700 0.020 0.000 0.766 15 G N 0.974 109.773 108.800 -0.001 0.000 2.196 15 G HA2 -0.299 3.661 3.960 0.000 0.000 0.268 15 G HA3 -0.299 3.661 3.960 0.000 0.000 0.268 15 G C 0.372 175.259 174.900 -0.022 0.000 0.975 15 G CA 0.316 45.406 45.100 -0.017 0.000 0.648 15 G HN 0.564 nan 8.290 nan 0.000 0.538 16 E N -0.434 119.760 120.200 -0.011 0.000 3.218 16 E HA 0.582 4.932 4.350 0.000 0.000 0.265 16 E C -0.037 176.543 176.600 -0.033 0.000 1.393 16 E CA 0.153 56.544 56.400 -0.015 0.000 1.160 16 E CB 0.535 30.237 29.700 0.003 0.000 1.272 16 E HN 0.162 nan 8.360 nan 0.000 0.720 17 T N 0.420 114.954 114.554 -0.033 0.000 2.916 17 T HA 0.430 4.780 4.350 0.000 0.000 0.298 17 T C -1.395 173.281 174.700 -0.040 0.000 1.031 17 T CA -0.550 61.517 62.100 -0.055 0.000 0.993 17 T CB 1.639 70.472 68.868 -0.059 0.000 1.045 17 T HN 0.166 nan 8.240 nan 0.000 0.454 18 V N 2.851 122.733 119.914 -0.054 0.000 2.760 18 V HA 0.688 4.808 4.120 0.000 0.000 0.309 18 V C -1.213 174.848 176.094 -0.054 0.000 1.077 18 V CA -0.859 61.421 62.300 -0.034 0.000 0.910 18 V CB 1.992 33.812 31.823 -0.005 0.000 1.008 18 V HN 0.806 nan 8.190 nan 0.000 0.424 19 K N 6.522 126.902 120.400 -0.034 0.000 2.389 19 K HA 0.568 4.888 4.320 0.000 0.000 0.261 19 K C -0.984 175.609 176.600 -0.013 0.000 1.014 19 K CA -0.512 55.754 56.287 -0.036 0.000 0.920 19 K CB 0.993 33.483 32.500 -0.017 0.000 1.149 19 K HN 0.703 nan 8.250 nan 0.000 0.444 20 I N 3.508 124.060 120.570 -0.030 0.000 2.301 20 I HA 0.087 4.257 4.170 0.000 0.000 0.292 20 I C -0.056 176.130 176.117 0.114 0.000 1.046 20 I CA -0.208 61.112 61.300 0.035 0.000 1.282 20 I CB 1.465 39.469 38.000 0.007 0.000 1.409 20 I HN 0.530 nan 8.210 nan 0.000 0.484 21 S N 5.145 120.928 115.700 0.137 0.000 2.586 21 S HA 0.353 4.823 4.470 0.000 0.000 0.274 21 S C -0.518 174.207 174.600 0.209 0.000 1.281 21 S CA -0.549 57.749 58.200 0.163 0.000 1.035 21 S CB 1.544 64.795 63.200 0.086 0.000 0.962 21 S HN 0.754 nan 8.310 nan 0.000 0.512 22 c N 4.089 122.808 118.600 0.200 0.000 2.522 22 c HA 0.477 5.047 4.570 0.000 0.000 0.344 22 c C -1.004 173.113 174.090 0.045 0.000 1.104 22 c CA -0.871 55.524 56.329 0.110 0.000 1.317 22 c CB -0.460 42.061 42.510 0.018 0.000 1.896 22 c HN 0.906 nan 8.230 nan 0.000 0.443 23 K N 4.676 125.073 120.400 -0.006 0.000 2.263 23 K HA 0.635 4.955 4.320 0.000 0.000 0.272 23 K C 0.123 176.662 176.600 -0.101 0.000 1.033 23 K CA 0.008 56.243 56.287 -0.087 0.000 0.884 23 K CB 1.655 34.105 32.500 -0.084 0.000 1.107 23 K HN 0.781 nan 8.250 nan 0.000 0.460 24 A N 2.240 124.947 122.820 -0.188 0.000 2.316 24 A HA 0.584 4.904 4.320 0.000 0.000 0.284 24 A C -0.132 177.270 177.584 -0.305 0.000 1.115 24 A CA -0.352 51.554 52.037 -0.219 0.000 0.812 24 A CB 0.540 19.400 19.000 -0.234 0.000 1.064 24 A HN 0.756 nan 8.150 nan 0.000 0.489 25 S N -0.380 115.153 115.700 -0.278 0.000 2.565 25 S HA 0.758 5.228 4.470 0.000 0.000 0.269 25 S C 0.412 174.893 174.600 -0.199 0.000 1.153 25 S CA 0.222 58.281 58.200 -0.236 0.000 0.835 25 S CB 1.116 64.230 63.200 -0.144 0.000 1.122 25 S HN 2.610 nan 8.310 nan 0.000 0.462 26 G N 0.551 109.263 108.800 -0.147 0.000 2.420 26 G HA2 -0.192 3.768 3.960 0.000 0.000 0.221 26 G HA3 -0.192 3.768 3.960 0.000 0.000 0.221 26 G C -0.099 174.794 174.900 -0.012 0.000 1.117 26 G CA 0.624 45.677 45.100 -0.078 0.000 0.657 26 G HN 1.919 nan 8.290 nan 0.000 0.512 27 Y N 0.899 121.164 120.300 -0.059 0.000 2.699 27 Y HA 0.772 5.322 4.550 0.000 0.000 0.326 27 Y C 0.440 176.387 175.900 0.078 0.000 1.141 27 Y CA -0.507 57.581 58.100 -0.020 0.000 1.246 27 Y CB 0.472 38.867 38.460 -0.108 0.000 1.426 27 Y HN 0.365 nan 8.280 nan 0.000 0.559 28 T N -0.092 114.714 114.554 0.420 0.000 2.762 28 T HA 0.179 4.529 4.350 0.000 0.000 0.303 28 T C 0.417 175.403 174.700 0.476 0.000 0.977 28 T CA -0.506 61.773 62.100 0.300 0.000 0.961 28 T CB 0.139 69.148 68.868 0.235 0.000 0.944 28 T HN 0.669 nan 8.240 nan 0.000 0.481 29 F N 4.063 124.071 119.950 0.096 0.000 2.045 29 F HA -0.230 4.297 4.527 0.000 0.000 0.297 29 F C 2.470 178.423 175.800 0.255 0.000 1.114 29 F CA 2.343 60.438 58.000 0.158 0.000 1.207 29 F CB -1.172 37.810 39.000 -0.031 0.000 0.964 29 F HN 0.620 nan 8.300 nan 0.000 0.486 30 T N -0.457 114.230 114.554 0.221 0.000 2.792 30 T HA -0.303 4.047 4.350 0.000 0.000 0.268 30 T C 1.575 176.294 174.700 0.032 0.000 1.059 30 T CA 1.760 63.903 62.100 0.072 0.000 1.136 30 T CB -0.539 68.391 68.868 0.105 0.000 0.846 30 T HN 0.229 nan 8.240 nan 0.000 0.489 31 N N -0.166 118.590 118.700 0.094 0.000 2.270 31 N HA 0.127 4.867 4.740 0.000 0.000 0.198 31 N C -1.043 174.222 175.510 -0.409 0.000 1.117 31 N CA -0.119 52.879 53.050 -0.087 0.000 0.845 31 N CB 0.226 38.681 38.487 -0.054 0.000 0.980 31 N HN 0.377 nan 8.380 nan 0.000 0.486 32 Y N -1.375 118.915 120.300 -0.017 0.000 2.477 32 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 32 Y C 0.697 176.527 175.900 -0.116 0.000 0.981 32 Y CA -1.139 56.900 58.100 -0.101 0.000 1.033 32 Y CB 1.979 40.198 38.460 -0.403 0.000 1.245 32 Y HN -0.133 nan 8.280 nan 0.000 0.455 33 G N 2.437 111.300 108.800 0.104 0.000 2.461 33 G HA2 0.528 4.488 3.960 0.000 0.000 0.329 33 G HA3 0.528 4.488 3.960 0.000 0.000 0.329 33 G C -0.862 173.907 174.900 -0.219 0.000 1.170 33 G CA -0.840 44.165 45.100 -0.159 0.000 0.935 33 G HN 0.347 nan 8.290 nan 0.000 0.492 34 M N 1.434 120.745 119.600 -0.482 0.000 2.188 34 M HA 0.275 4.755 4.480 0.000 0.000 0.357 34 M C -0.478 175.611 176.300 -0.352 0.000 1.204 34 M CA -0.852 54.201 55.300 -0.412 0.000 1.095 34 M CB 1.090 33.388 32.600 -0.502 0.000 1.604 34 M HN 0.401 nan 8.290 nan 0.000 0.464 35 N N 2.657 121.209 118.700 -0.247 0.000 2.419 35 N HA 0.434 5.174 4.740 0.000 0.000 0.277 35 N C -1.779 173.519 175.510 -0.355 0.000 1.006 35 N CA -0.078 52.941 53.050 -0.052 0.000 0.923 35 N CB 1.002 39.492 38.487 0.005 0.000 1.140 35 N HN 0.440 nan 8.380 nan 0.000 0.488 36 W N 2.067 123.188 121.300 -0.299 0.000 2.632 36 W HA 0.670 5.330 4.660 0.000 0.000 0.328 36 W C -0.524 175.890 176.519 -0.174 0.000 1.044 36 W CA -0.669 56.502 57.345 -0.289 0.000 1.225 36 W CB 1.450 30.607 29.460 -0.505 0.000 1.396 36 W HN -0.014 nan 8.180 nan 0.000 0.499 37 V N 3.122 123.211 119.914 0.292 0.000 2.925 37 V HA 0.408 4.528 4.120 0.000 0.000 0.311 37 V C -0.830 175.505 176.094 0.403 0.000 1.104 37 V CA -1.512 60.961 62.300 0.289 0.000 0.954 37 V CB 2.275 34.301 31.823 0.338 0.000 1.022 37 V HN 0.405 nan 8.190 nan 0.000 0.427 38 K N 3.571 124.141 120.400 0.283 0.000 2.265 38 K HA 0.529 4.849 4.320 0.000 0.000 0.267 38 K C -0.764 175.952 176.600 0.193 0.000 0.994 38 K CA -0.465 55.954 56.287 0.219 0.000 0.860 38 K CB 1.253 33.900 32.500 0.244 0.000 1.099 38 K HN 0.728 nan 8.250 nan 0.000 0.448 39 Q N 3.425 123.306 119.800 0.136 0.000 2.413 39 Q HA 0.399 4.739 4.340 0.000 0.000 0.258 39 Q C -1.470 174.549 176.000 0.031 0.000 1.037 39 Q CA -0.535 55.370 55.803 0.170 0.000 0.764 39 Q CB 1.528 30.461 28.738 0.326 0.000 1.217 39 Q HN 0.705 nan 8.270 nan 0.000 0.490 40 A N 5.224 128.071 122.820 0.045 0.000 2.309 40 A HA 0.495 4.815 4.320 0.000 0.000 0.298 40 A C -2.068 175.540 177.584 0.040 0.000 1.165 40 A CA -1.396 50.650 52.037 0.016 0.000 0.821 40 A CB 0.435 19.469 19.000 0.057 0.000 1.102 40 A HN 0.686 nan 8.150 nan 0.000 0.500 41 P HA -0.145 nan 4.420 nan 0.000 0.202 41 P C 1.064 178.393 177.300 0.048 0.000 1.121 41 P CA 1.774 64.899 63.100 0.041 0.000 0.939 41 P CB -0.007 31.716 31.700 0.040 0.000 0.761 42 G N -1.379 107.450 108.800 0.048 0.000 3.101 42 G HA2 0.222 4.182 3.960 0.000 0.000 0.272 42 G HA3 0.222 4.182 3.960 0.000 0.000 0.272 42 G C 0.570 175.501 174.900 0.052 0.000 0.801 42 G CA 0.253 45.382 45.100 0.047 0.000 1.978 42 G HN 0.147 nan 8.290 nan 0.000 0.591 43 K N -0.326 120.109 120.400 0.058 0.000 3.124 43 K HA 0.369 4.689 4.320 0.000 0.000 0.239 43 K C 0.815 177.458 176.600 0.073 0.000 2.430 43 K CA 1.095 57.422 56.287 0.067 0.000 1.531 43 K CB -0.196 32.351 32.500 0.079 0.000 2.699 43 K HN 1.088 nan 8.250 nan 0.000 0.516 44 G N 0.109 108.959 108.800 0.083 0.000 2.270 44 G HA2 0.059 4.019 3.960 0.000 0.000 0.268 44 G HA3 0.059 4.019 3.960 0.000 0.000 0.268 44 G C -1.767 173.206 174.900 0.122 0.000 1.312 44 G CA -0.500 44.653 45.100 0.087 0.000 1.050 44 G HN 0.093 nan 8.290 nan 0.000 0.474 45 L N 1.016 122.318 121.223 0.133 0.000 2.276 45 L HA 0.604 4.944 4.340 0.000 0.000 0.286 45 L C 0.249 177.248 176.870 0.214 0.000 1.061 45 L CA -0.278 54.675 54.840 0.189 0.000 0.807 45 L CB 1.491 43.656 42.059 0.177 0.000 1.177 45 L HN 0.573 nan 8.230 nan 0.000 0.429 46 E N 2.510 122.858 120.200 0.247 0.000 2.191 46 E HA 0.121 4.471 4.350 0.000 0.000 0.263 46 E C -1.356 175.410 176.600 0.277 0.000 0.881 46 E CA -0.860 55.700 56.400 0.266 0.000 0.757 46 E CB 1.461 31.336 29.700 0.292 0.000 1.147 46 E HN 0.411 nan 8.360 nan 0.000 0.414 47 W N 5.579 126.940 121.300 0.102 0.000 2.264 47 W HA -0.002 4.658 4.660 0.000 0.000 0.331 47 W C 0.278 176.780 176.519 -0.028 0.000 1.364 47 W CA 0.502 57.879 57.345 0.054 0.000 1.253 47 W CB 0.472 29.974 29.460 0.071 0.000 1.215 47 W HN 0.711 nan 8.180 nan 0.000 0.561 48 M N 4.366 123.647 119.600 -0.531 0.000 2.545 48 M HA 0.293 4.773 4.480 0.000 0.000 0.264 48 M C 1.081 176.966 176.300 -0.691 0.000 1.155 48 M CA 1.256 56.069 55.300 -0.811 0.000 1.162 48 M CB 0.105 32.219 32.600 -0.809 0.000 1.330 48 M HN 0.610 nan 8.290 nan 0.000 0.479 49 G N -0.664 107.456 108.800 -1.134 0.000 2.343 49 G HA2 0.223 4.183 3.960 0.000 0.000 0.289 49 G HA3 0.223 4.183 3.960 0.000 0.000 0.289 49 G C -2.789 171.940 174.900 -0.286 0.000 1.295 49 G CA -0.879 43.635 45.100 -0.977 0.000 0.869 49 G HN 0.305 nan 8.290 nan 0.000 0.522 50 W N -0.083 121.168 121.300 -0.081 0.000 3.217 50 W HA 0.808 5.468 4.660 0.000 0.000 0.323 50 W C -0.840 175.683 176.519 0.006 0.000 1.216 50 W CA -0.773 56.570 57.345 -0.003 0.000 1.194 50 W CB 1.355 30.925 29.460 0.184 0.000 1.397 50 W HN 0.736 nan 8.180 nan 0.000 0.537 51 I N 2.071 122.149 120.570 -0.819 0.000 4.630 51 I HA 0.522 4.692 4.170 0.000 0.000 0.188 51 I C 0.864 176.136 176.117 -1.408 0.000 0.920 51 I CA -0.165 60.654 61.300 -0.802 0.000 1.706 51 I CB 1.912 39.732 38.000 -0.300 0.000 1.234 51 I HN 0.612 nan 8.210 nan 0.000 0.390 52 T N -3.028 111.271 114.554 -0.425 0.000 3.252 52 T HA 0.181 4.531 4.350 0.000 0.000 0.295 52 T C 0.780 175.384 174.700 -0.160 0.000 0.897 52 T CA -0.309 61.577 62.100 -0.356 0.000 0.905 52 T CB -0.390 68.054 68.868 -0.706 0.000 1.202 52 T HN 0.500 nan 8.240 nan 0.000 0.592 53 N N 1.897 120.524 118.700 -0.121 0.000 2.428 53 N HA -0.064 4.676 4.740 0.000 0.000 0.181 53 N C 1.916 177.408 175.510 -0.029 0.000 1.028 53 N CA 1.947 54.971 53.050 -0.043 0.000 0.877 53 N CB 0.343 38.817 38.487 -0.022 0.000 1.064 53 N HN 0.544 nan 8.380 nan 0.000 0.434 54 T N -3.468 111.063 114.554 -0.039 0.000 3.044 54 T HA 0.290 4.640 4.350 0.000 0.000 0.255 54 T C 1.408 176.095 174.700 -0.023 0.000 1.073 54 T CA 1.112 63.203 62.100 -0.015 0.000 1.125 54 T CB 0.266 69.139 68.868 0.007 0.000 0.908 54 T HN 0.292 nan 8.240 nan 0.000 0.480 55 G N 0.875 109.638 108.800 -0.062 0.000 2.176 55 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 55 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 55 G C -0.200 174.661 174.900 -0.065 0.000 0.986 55 G CA -0.021 45.045 45.100 -0.055 0.000 0.643 55 G HN 0.627 nan 8.290 nan 0.000 0.522 56 E N 2.098 122.252 120.200 -0.076 0.000 2.152 56 E HA 0.346 4.696 4.350 0.000 0.000 0.285 56 E C -2.204 174.339 176.600 -0.096 0.000 1.043 56 E CA -1.590 54.782 56.400 -0.048 0.000 0.839 56 E CB 1.645 31.351 29.700 0.010 0.000 1.069 56 E HN 0.261 nan 8.360 nan 0.000 0.399 57 P HA 0.163 nan 4.420 nan 0.000 0.288 57 P C -0.832 176.339 177.300 -0.216 0.000 1.267 57 P CA -0.485 62.495 63.100 -0.200 0.000 0.815 57 P CB 1.521 32.973 31.700 -0.413 0.000 0.989 58 T N 2.680 117.106 114.554 -0.213 0.000 2.895 58 T HA 0.530 4.880 4.350 0.000 0.000 0.283 58 T C -0.675 173.739 174.700 -0.477 0.000 1.014 58 T CA 0.066 62.072 62.100 -0.156 0.000 1.037 58 T CB 0.522 69.387 68.868 -0.004 0.000 1.006 58 T HN 0.248 nan 8.240 nan 0.000 0.468 59 Y N -0.387 119.821 120.300 -0.154 0.000 2.576 59 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 59 Y C 0.722 176.548 175.900 -0.123 0.000 1.018 59 Y CA -1.019 56.944 58.100 -0.227 0.000 1.050 59 Y CB 1.821 40.148 38.460 -0.220 0.000 1.280 59 Y HN 0.859 nan 8.280 nan 0.000 0.474 60 G N 0.397 109.257 108.800 0.099 0.000 2.477 60 G HA2 0.317 4.277 3.960 0.000 0.000 0.304 60 G HA3 0.317 4.277 3.960 0.000 0.000 0.304 60 G C 0.207 175.253 174.900 0.244 0.000 1.175 60 G CA -0.314 44.903 45.100 0.195 0.000 0.907 60 G HN 0.674 nan 8.290 nan 0.000 0.509 61 E N -0.033 120.283 120.200 0.193 0.000 2.005 61 E HA -0.183 4.167 4.350 0.000 0.000 0.198 61 E C 2.113 178.717 176.600 0.006 0.000 1.010 61 E CA 1.615 58.074 56.400 0.098 0.000 0.825 61 E CB -0.175 29.579 29.700 0.090 0.000 0.769 61 E HN 0.726 nan 8.360 nan 0.000 0.456 62 E N -1.646 118.508 120.200 -0.076 0.000 2.483 62 E HA -0.205 4.145 4.350 0.000 0.000 0.205 62 E C 0.465 176.515 176.600 -0.917 0.000 1.075 62 E CA 0.719 56.863 56.400 -0.426 0.000 0.889 62 E CB -0.073 29.359 29.700 -0.448 0.000 0.816 62 E HN 0.265 nan 8.360 nan 0.000 0.567 63 F N -0.416 119.558 119.950 0.039 0.000 2.767 63 F HA 0.250 4.777 4.527 0.000 0.000 0.323 63 F C 0.611 176.449 175.800 0.064 0.000 1.091 63 F CA -0.423 57.623 58.000 0.077 0.000 1.192 63 F CB 0.513 39.442 39.000 -0.118 0.000 1.056 63 F HN -0.286 nan 8.300 nan 0.000 0.571 64 K N 0.952 121.367 120.400 0.025 0.000 2.363 64 K HA 0.422 4.742 4.320 0.000 0.000 0.289 64 K C 0.807 177.313 176.600 -0.157 0.000 1.063 64 K CA 0.990 57.181 56.287 -0.160 0.000 0.967 64 K CB 0.011 32.471 32.500 -0.067 0.000 0.987 64 K HN 0.388 nan 8.250 nan 0.000 0.473 65 G N 4.124 112.772 108.800 -0.255 0.000 3.826 65 G HA2 -0.175 3.785 3.960 0.000 0.000 0.194 65 G HA3 -0.175 3.785 3.960 0.000 0.000 0.194 65 G C 0.762 175.510 174.900 -0.253 0.000 2.087 65 G CA -0.433 44.548 45.100 -0.198 0.000 1.230 65 G HN 0.568 nan 8.290 nan 0.000 0.393 66 R N -0.304 120.010 120.500 -0.309 0.000 2.279 66 R HA 0.404 4.745 4.340 0.000 0.000 0.195 66 R C 0.070 175.963 176.300 -0.678 0.000 0.905 66 R CA -0.115 55.684 56.100 -0.501 0.000 1.044 66 R CB 0.293 30.233 30.300 -0.599 0.000 1.056 66 R HN 0.270 nan 8.270 nan 0.000 0.535 67 F N 1.164 120.999 119.950 -0.191 0.000 2.399 67 F HA 0.424 4.951 4.527 0.000 0.000 0.342 67 F C 0.436 176.066 175.800 -0.283 0.000 1.106 67 F CA -0.744 57.161 58.000 -0.158 0.000 1.196 67 F CB 1.211 40.211 39.000 -0.000 0.000 1.163 67 F HN -0.093 nan 8.300 nan 0.000 0.547 68 A N 3.839 126.683 122.820 0.039 0.000 2.446 68 A HA 0.661 4.981 4.320 0.000 0.000 0.282 68 A C -1.427 176.304 177.584 0.245 0.000 1.102 68 A CA -0.563 51.512 52.037 0.063 0.000 0.737 68 A CB 0.189 19.168 19.000 -0.034 0.000 1.212 68 A HN 0.417 nan 8.150 nan 0.000 0.434 69 F N 1.592 121.632 119.950 0.150 0.000 2.384 69 F HA 0.706 5.233 4.527 0.000 0.000 0.338 69 F C 0.894 176.705 175.800 0.017 0.000 1.103 69 F CA -0.818 57.174 58.000 -0.013 0.000 1.157 69 F CB 1.511 40.444 39.000 -0.113 0.000 1.167 69 F HN 0.531 nan 8.300 nan 0.000 0.529 70 S N 2.525 118.351 115.700 0.210 0.000 2.607 70 S HA 0.897 5.367 4.470 0.000 0.000 0.273 70 S C -1.557 173.129 174.600 0.143 0.000 1.148 70 S CA -0.919 57.362 58.200 0.134 0.000 0.833 70 S CB 2.494 65.749 63.200 0.093 0.000 1.130 70 S HN 0.295 nan 8.310 nan 0.000 0.470 71 L N 0.342 121.639 121.223 0.124 0.000 2.464 71 L HA 0.639 4.979 4.340 0.000 0.000 0.266 71 L C -0.949 176.000 176.870 0.132 0.000 0.965 71 L CA -0.672 54.270 54.840 0.170 0.000 0.833 71 L CB 1.235 43.411 42.059 0.196 0.000 1.296 71 L HN 0.548 nan 8.230 nan 0.000 0.405 72 E N 0.647 120.907 120.200 0.100 0.000 2.136 72 E HA 0.272 4.622 4.350 0.000 0.000 0.246 72 E C 0.895 177.496 176.600 0.000 0.000 1.017 72 E CA -0.038 56.382 56.400 0.034 0.000 0.883 72 E CB 0.783 30.479 29.700 -0.008 0.000 1.199 72 E HN 0.778 nan 8.360 nan 0.000 0.447 73 T N -1.541 113.065 114.554 0.085 0.000 2.653 73 T HA -0.278 4.072 4.350 0.000 0.000 0.268 73 T C 1.788 176.474 174.700 -0.024 0.000 1.035 73 T CA 1.782 63.964 62.100 0.136 0.000 1.154 73 T CB -0.232 68.727 68.868 0.151 0.000 0.862 73 T HN 0.228 nan 8.240 nan 0.000 0.441 74 S N 1.841 117.523 115.700 -0.029 0.000 2.442 74 S HA 0.248 4.718 4.470 0.000 0.000 0.236 74 S C 2.077 176.611 174.600 -0.110 0.000 1.007 74 S CA 0.746 58.915 58.200 -0.053 0.000 0.965 74 S CB -0.343 62.841 63.200 -0.026 0.000 0.773 74 S HN 0.816 nan 8.310 nan 0.000 0.504 75 A N 0.315 123.038 122.820 -0.161 0.000 2.508 75 A HA 0.571 4.891 4.320 0.000 0.000 0.257 75 A C 0.681 178.036 177.584 -0.383 0.000 1.226 75 A CA -0.142 51.773 52.037 -0.204 0.000 0.947 75 A CB 0.034 18.949 19.000 -0.141 0.000 1.079 75 A HN 0.228 nan 8.150 nan 0.000 0.531 76 S N 0.288 115.601 115.700 -0.644 0.000 3.711 76 S HA -0.123 4.347 4.470 0.000 0.000 0.374 76 S C 0.028 173.897 174.600 -1.218 0.000 0.969 76 S CA 1.018 58.277 58.200 -1.568 0.000 1.198 76 S CB -2.104 60.436 63.200 -1.099 0.000 0.903 76 S HN 0.756 nan 8.310 nan 0.000 0.493 77 T N 1.322 115.528 114.554 -0.579 0.000 2.848 77 T HA 0.721 5.071 4.350 0.000 0.000 0.285 77 T C 0.060 174.873 174.700 0.188 0.000 0.995 77 T CA 0.029 62.057 62.100 -0.120 0.000 0.970 77 T CB 1.895 70.716 68.868 -0.077 0.000 0.976 77 T HN 0.645 nan 8.240 nan 0.000 0.441 78 A N 3.687 126.687 122.820 0.300 0.000 2.312 78 A HA 0.829 5.149 4.320 0.000 0.000 0.326 78 A C -0.380 177.451 177.584 0.412 0.000 1.172 78 A CA -0.871 51.376 52.037 0.351 0.000 0.821 78 A CB 0.342 19.512 19.000 0.282 0.000 1.166 78 A HN 0.912 nan 8.150 nan 0.000 0.493 79 N N 0.266 119.180 118.700 0.357 0.000 2.235 79 N HA 0.512 5.252 4.740 0.000 0.000 0.293 79 N C -1.301 174.179 175.510 -0.050 0.000 1.083 79 N CA -0.669 52.516 53.050 0.224 0.000 0.801 79 N CB 2.006 40.555 38.487 0.103 0.000 1.559 79 N HN 0.498 nan 8.380 nan 0.000 0.472 80 L N 0.977 121.930 121.223 -0.451 0.000 2.264 80 L HA 0.430 4.770 4.340 0.000 0.000 0.289 80 L C -0.361 176.337 176.870 -0.287 0.000 1.044 80 L CA 0.006 54.435 54.840 -0.686 0.000 0.807 80 L CB 0.947 42.261 42.059 -1.242 0.000 1.192 80 L HN 0.653 nan 8.230 nan 0.000 0.425 81 Q N 4.654 124.368 119.800 -0.143 0.000 2.301 81 Q HA 0.680 5.020 4.340 0.000 0.000 0.267 81 Q C -1.718 174.181 176.000 -0.168 0.000 1.035 81 Q CA -0.767 54.963 55.803 -0.123 0.000 0.856 81 Q CB 1.546 30.239 28.738 -0.076 0.000 1.337 81 Q HN 0.807 nan 8.270 nan 0.000 0.450 82 L N 3.505 124.698 121.223 -0.051 0.000 2.490 82 L HA 0.369 4.709 4.340 0.000 0.000 0.261 82 L C -0.854 176.025 176.870 0.015 0.000 1.232 82 L CA -0.445 54.387 54.840 -0.013 0.000 0.892 82 L CB 1.444 43.513 42.059 0.017 0.000 1.085 82 L HN 0.543 nan 8.230 nan 0.000 0.491 83 K N 1.532 121.939 120.400 0.012 0.000 2.484 83 K HA -0.028 4.292 4.320 0.000 0.000 0.280 83 K C 1.248 177.887 176.600 0.065 0.000 1.013 83 K CA -0.057 56.248 56.287 0.030 0.000 1.029 83 K CB 0.813 33.329 32.500 0.026 0.000 0.902 83 K HN 0.529 nan 8.250 nan 0.000 0.481 84 N N 3.512 122.247 118.700 0.059 0.000 2.133 84 N HA -0.301 4.439 4.740 0.000 0.000 0.193 84 N C 0.795 176.363 175.510 0.096 0.000 1.012 84 N CA 2.080 55.174 53.050 0.074 0.000 0.871 84 N CB -0.325 38.195 38.487 0.056 0.000 1.011 84 N HN 0.734 nan 8.380 nan 0.000 0.435 85 E N -1.033 119.225 120.200 0.098 0.000 2.505 85 E HA -0.075 4.275 4.350 0.000 0.000 0.197 85 E C -0.248 176.457 176.600 0.175 0.000 1.111 85 E CA 0.448 56.917 56.400 0.114 0.000 0.887 85 E CB -0.240 29.516 29.700 0.094 0.000 0.913 85 E HN 0.317 nan 8.360 nan 0.000 0.517 86 D N 1.227 121.753 120.400 0.210 0.000 2.328 86 D HA 0.010 4.650 4.640 0.000 0.000 0.221 86 D C 0.037 176.493 176.300 0.260 0.000 1.072 86 D CA 0.190 54.389 54.000 0.332 0.000 0.850 86 D CB 0.200 41.202 40.800 0.337 0.000 0.922 86 D HN -0.014 nan 8.370 nan 0.000 0.516 87 K N 1.691 122.182 120.400 0.152 0.000 2.338 87 K HA 0.458 4.778 4.320 0.000 0.000 0.290 87 K C -0.445 176.167 176.600 0.020 0.000 1.069 87 K CA 0.090 56.434 56.287 0.094 0.000 0.941 87 K CB 0.322 32.877 32.500 0.092 0.000 1.023 87 K HN 0.074 nan 8.250 nan 0.000 0.477 88 A N 2.943 125.703 122.820 -0.099 0.000 2.410 88 A HA 0.449 4.769 4.320 0.000 0.000 0.300 88 A C -1.262 176.030 177.584 -0.487 0.000 1.077 88 A CA -0.687 51.180 52.037 -0.283 0.000 0.610 88 A CB 0.968 19.726 19.000 -0.404 0.000 1.371 88 A HN 0.441 nan 8.150 nan 0.000 0.510 89 T N 0.977 115.192 114.554 -0.565 0.000 2.807 89 T HA 0.648 4.998 4.350 0.000 0.000 0.279 89 T C -1.451 172.818 174.700 -0.717 0.000 0.993 89 T CA 0.143 61.904 62.100 -0.564 0.000 0.970 89 T CB 0.224 68.847 68.868 -0.408 0.000 0.950 89 T HN 0.357 nan 8.240 nan 0.000 0.441 90 F N 3.176 123.022 119.950 -0.174 0.000 2.388 90 F HA 0.573 5.100 4.527 0.000 0.000 0.358 90 F C -0.273 175.490 175.800 -0.062 0.000 1.122 90 F CA -1.371 56.615 58.000 -0.024 0.000 1.056 90 F CB 0.552 39.596 39.000 0.073 0.000 1.155 90 F HN 0.441 nan 8.300 nan 0.000 0.461 91 F N 2.534 122.741 119.950 0.428 0.000 2.421 91 F HA 0.540 5.067 4.527 0.000 0.000 0.337 91 F C 0.348 176.228 175.800 0.134 0.000 1.105 91 F CA -1.176 57.016 58.000 0.321 0.000 1.049 91 F CB 1.118 40.386 39.000 0.447 0.000 1.139 91 F HN 0.504 nan 8.300 nan 0.000 0.479 92 c N 1.477 120.074 118.600 -0.005 0.000 2.411 92 c HA 1.002 5.572 4.570 0.000 0.000 0.330 92 c C -0.314 173.544 174.090 -0.387 0.000 1.224 92 c CA -0.786 55.126 56.329 -0.695 0.000 1.770 92 c CB 0.286 42.001 42.510 -1.325 0.000 2.297 92 c HN 1.086 nan 8.230 nan 0.000 0.507 93 A N 3.102 125.599 122.820 -0.538 0.000 2.549 93 A HA 0.798 5.118 4.320 0.000 0.000 0.297 93 A C -0.627 176.730 177.584 -0.379 0.000 1.061 93 A CA -0.631 51.077 52.037 -0.548 0.000 0.690 93 A CB 1.122 19.399 19.000 -1.206 0.000 1.287 93 A HN 1.048 nan 8.150 nan 0.000 0.402 94 R N 1.585 121.946 120.500 -0.231 0.000 2.267 94 R HA 0.385 4.725 4.340 0.000 0.000 0.319 94 R C 0.267 176.497 176.300 -0.117 0.000 1.067 94 R CA 0.267 56.277 56.100 -0.150 0.000 0.936 94 R CB 0.572 30.766 30.300 -0.177 0.000 1.006 94 R HN 0.911 nan 8.270 nan 0.000 0.452 95 G N 3.674 112.478 108.800 0.006 0.000 2.365 95 G HA2 -0.036 3.924 3.960 0.000 0.000 0.293 95 G HA3 -0.036 3.924 3.960 0.000 0.000 0.293 95 G C 0.682 175.679 174.900 0.161 0.000 1.128 95 G CA -0.476 44.679 45.100 0.092 0.000 0.971 95 G HN 0.824 nan 8.290 nan 0.000 0.422 96 E N 1.900 122.158 120.200 0.096 0.000 2.035 96 E HA -0.164 4.186 4.350 0.000 0.000 0.204 96 E C 0.941 177.658 176.600 0.196 0.000 1.025 96 E CA 1.611 58.123 56.400 0.186 0.000 0.835 96 E CB 0.079 29.811 29.700 0.054 0.000 0.764 96 E HN 0.717 nan 8.360 nan 0.000 0.457 97 D N -0.236 120.192 120.400 0.047 0.000 2.478 97 D HA 0.024 4.664 4.640 0.000 0.000 0.263 97 D C 0.149 176.419 176.300 -0.050 0.000 1.153 97 D CA -0.703 53.283 54.000 -0.024 0.000 1.038 97 D CB 0.001 40.761 40.800 -0.066 0.000 1.120 97 D HN -0.128 nan 8.370 nan 0.000 0.564 98 N N -1.076 117.576 118.700 -0.081 0.000 2.492 98 N HA 0.024 4.764 4.740 0.000 0.000 0.260 98 N C 0.111 175.447 175.510 -0.290 0.000 1.215 98 N CA -0.109 52.890 53.050 -0.086 0.000 0.923 98 N CB -0.355 38.100 38.487 -0.052 0.000 1.092 98 N HN 0.485 nan 8.380 nan 0.000 0.448 99 F N -0.266 118.885 119.950 -1.331 0.000 2.612 99 F HA -0.318 4.209 4.527 0.000 0.000 0.593 99 F C 0.238 175.251 175.800 -1.312 0.000 0.503 99 F CA 1.465 58.511 58.000 -1.590 0.000 0.825 99 F CB -1.502 37.079 39.000 -0.700 0.000 1.657 99 F HN 0.413 nan 8.300 nan 0.000 0.258 100 S N 0.461 116.117 115.700 -0.074 0.000 2.680 100 S HA 0.488 4.958 4.470 0.000 0.000 0.262 100 S C -1.218 173.346 174.600 -0.060 0.000 1.138 100 S CA -0.648 57.455 58.200 -0.162 0.000 1.072 100 S CB 2.142 65.120 63.200 -0.369 0.000 1.097 100 S HN 0.302 nan 8.310 nan 0.000 0.468 101 D N 0.789 121.103 120.400 -0.143 0.000 2.252 101 D HA 0.520 5.160 4.640 0.000 0.000 0.245 101 D C -0.883 175.256 176.300 -0.269 0.000 1.009 101 D CA -0.662 53.171 54.000 -0.279 0.000 0.870 101 D CB 0.152 40.697 40.800 -0.425 0.000 1.251 101 D HN 0.460 nan 8.370 nan 0.000 0.460 102 Y N -1.577 118.808 120.300 0.142 0.000 2.685 102 Y HA -0.160 4.390 4.550 0.000 0.000 0.073 102 Y C -0.678 175.269 175.900 0.078 0.000 1.831 102 Y CA -0.150 58.024 58.100 0.124 0.000 1.271 102 Y CB -1.675 36.794 38.460 0.015 0.000 1.918 102 Y HN 0.389 nan 8.280 nan 0.000 0.284 103 W N 1.533 122.873 121.300 0.067 0.000 2.497 103 W HA 0.713 5.373 4.660 0.000 0.000 0.359 103 W C 0.786 177.348 176.519 0.073 0.000 1.131 103 W CA -0.379 56.978 57.345 0.020 0.000 1.280 103 W CB 1.417 30.827 29.460 -0.083 0.000 1.319 103 W HN 0.733 nan 8.180 nan 0.000 0.626 104 G N 0.072 109.087 108.800 0.358 0.000 2.434 104 G HA2 0.365 4.325 3.960 0.000 0.000 0.330 104 G HA3 0.365 4.325 3.960 0.000 0.000 0.330 104 G C 0.146 175.307 174.900 0.435 0.000 1.155 104 G CA -0.626 44.649 45.100 0.293 0.000 0.917 104 G HN 0.530 nan 8.290 nan 0.000 0.493 105 Q N 0.137 120.122 119.800 0.308 0.000 2.443 105 Q HA 0.298 4.638 4.340 0.000 0.000 0.213 105 Q C 1.137 177.341 176.000 0.340 0.000 0.982 105 Q CA 0.704 56.694 55.803 0.312 0.000 0.894 105 Q CB -0.345 28.494 28.738 0.168 0.000 0.947 105 Q HN 1.641 nan 8.270 nan 0.000 0.480 106 G N -1.436 107.495 108.800 0.218 0.000 2.675 106 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 106 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 106 G C -0.748 174.088 174.900 -0.106 0.000 1.215 106 G CA -0.502 44.445 45.100 -0.255 0.000 0.777 106 G HN 0.212 nan 8.290 nan 0.000 0.638 107 T N 1.169 115.655 114.554 -0.113 0.000 2.916 107 T HA 0.744 5.094 4.350 0.000 0.000 0.298 107 T C -0.205 174.484 174.700 -0.019 0.000 1.031 107 T CA -0.134 61.969 62.100 0.005 0.000 0.993 107 T CB 1.938 70.876 68.868 0.116 0.000 1.045 107 T HN 0.883 nan 8.240 nan 0.000 0.454 108 T N 3.162 117.707 114.554 -0.016 0.000 2.770 108 T HA 0.547 4.897 4.350 0.000 0.000 0.283 108 T C -0.815 173.902 174.700 0.029 0.000 0.988 108 T CA -0.583 61.496 62.100 -0.035 0.000 0.957 108 T CB 1.036 69.867 68.868 -0.062 0.000 0.930 108 T HN 0.305 nan 8.240 nan 0.000 0.443 109 L N 4.129 125.387 121.223 0.059 0.000 2.280 109 L HA 0.477 4.817 4.340 0.000 0.000 0.287 109 L C -0.086 176.839 176.870 0.092 0.000 1.023 109 L CA -0.018 54.897 54.840 0.124 0.000 0.819 109 L CB 1.010 43.230 42.059 0.269 0.000 1.212 109 L HN 0.628 nan 8.230 nan 0.000 0.420 110 T N 4.503 119.106 114.554 0.083 0.000 2.910 110 T HA 0.316 4.666 4.350 0.000 0.000 0.323 110 T C -0.022 174.756 174.700 0.130 0.000 1.091 110 T CA -0.364 61.795 62.100 0.099 0.000 0.960 110 T CB 0.525 69.429 68.868 0.060 0.000 1.024 110 T HN 0.275 nan 8.240 nan 0.000 0.509 111 V N 3.615 123.609 119.914 0.133 0.000 2.439 111 V HA 0.492 4.612 4.120 0.000 0.000 0.271 111 V C 0.371 176.547 176.094 0.137 0.000 1.040 111 V CA 0.281 62.656 62.300 0.125 0.000 1.002 111 V CB 0.970 32.863 31.823 0.116 0.000 1.000 111 V HN 0.890 nan 8.190 nan 0.000 0.477 112 S N 2.851 118.638 115.700 0.145 0.000 2.543 112 S HA 0.287 4.757 4.470 0.000 0.000 0.273 112 S C 0.715 175.378 174.600 0.105 0.000 1.152 112 S CA -0.411 57.882 58.200 0.155 0.000 0.910 112 S CB 2.125 65.517 63.200 0.321 0.000 1.105 112 S HN 0.703 nan 8.310 nan 0.000 0.465 113 S N 1.855 117.578 115.700 0.040 0.000 2.489 113 S HA 0.186 4.656 4.470 0.000 0.000 0.228 113 S C 1.025 175.602 174.600 -0.038 0.000 0.995 113 S CA 0.504 58.705 58.200 0.002 0.000 0.934 113 S CB -0.176 63.010 63.200 -0.022 0.000 0.771 113 S HN 0.901 nan 8.310 nan 0.000 0.522 114 A N 1.829 124.585 122.820 -0.108 0.000 2.386 114 A HA 0.403 4.723 4.320 0.000 0.000 0.246 114 A C 0.285 177.804 177.584 -0.108 0.000 1.089 114 A CA -0.110 51.749 52.037 -0.295 0.000 0.790 114 A CB 0.251 18.697 19.000 -0.924 0.000 1.042 114 A HN 0.324 nan 8.150 nan 0.000 0.497 115 K N 0.157 120.483 120.400 -0.123 0.000 2.118 115 K HA 0.427 4.747 4.320 0.000 0.000 0.254 115 K C -0.422 176.289 176.600 0.184 0.000 0.961 115 K CA -0.317 55.995 56.287 0.042 0.000 0.876 115 K CB 1.314 33.815 32.500 0.003 0.000 1.077 115 K HN 0.649 nan 8.250 nan 0.000 0.440 116 T N 2.274 116.971 114.554 0.240 0.000 2.829 116 T HA 0.053 4.403 4.350 0.000 0.000 0.293 116 T C -0.205 174.606 174.700 0.185 0.000 0.970 116 T CA 0.259 62.528 62.100 0.282 0.000 1.168 116 T CB 0.122 69.115 68.868 0.208 0.000 0.911 116 T HN 0.406 nan 8.240 nan 0.000 0.535 117 T N 3.046 117.716 114.554 0.192 0.000 2.829 117 T HA 0.645 4.995 4.350 0.000 0.000 0.280 117 T C 0.095 174.801 174.700 0.010 0.000 0.999 117 T CA -0.669 61.483 62.100 0.087 0.000 0.983 117 T CB 1.533 70.445 68.868 0.074 0.000 0.968 117 T HN 0.706 nan 8.240 nan 0.000 0.446 118 A N 4.665 127.465 122.820 -0.034 0.000 2.293 118 A HA 0.827 5.147 4.320 0.000 0.000 0.302 118 A C -2.251 175.275 177.584 -0.097 0.000 1.119 118 A CA -1.604 50.351 52.037 -0.137 0.000 0.823 118 A CB 0.188 19.160 19.000 -0.047 0.000 1.097 118 A HN 0.577 nan 8.150 nan 0.000 0.491 119 P HA 0.320 nan 4.420 nan 0.000 0.279 119 P C -0.571 176.656 177.300 -0.121 0.000 1.276 119 P CA -0.392 62.673 63.100 -0.058 0.000 0.801 119 P CB 1.240 32.885 31.700 -0.091 0.000 1.127 120 S N 0.010 115.596 115.700 -0.190 0.000 2.594 120 S HA 0.317 4.787 4.470 0.000 0.000 0.322 120 S C -0.230 174.006 174.600 -0.607 0.000 1.085 120 S CA -0.539 57.392 58.200 -0.449 0.000 1.116 120 S CB 0.178 63.065 63.200 -0.521 0.000 0.979 120 S HN 0.155 nan 8.310 nan 0.000 0.465 121 V N 5.353 125.000 119.914 -0.444 0.000 2.406 121 V HA 0.394 4.514 4.120 0.000 0.000 0.272 121 V C -1.139 174.803 176.094 -0.254 0.000 1.043 121 V CA -0.336 61.787 62.300 -0.294 0.000 0.915 121 V CB 0.321 32.040 31.823 -0.174 0.000 0.988 121 V HN 0.701 nan 8.190 nan 0.000 0.466 122 Y N 6.257 126.559 120.300 0.004 0.000 2.326 122 Y HA 0.448 4.998 4.550 0.000 0.000 0.329 122 Y C -2.226 173.691 175.900 0.029 0.000 0.973 122 Y CA -3.493 54.620 58.100 0.021 0.000 1.162 122 Y CB 2.042 40.521 38.460 0.032 0.000 1.147 122 Y HN 0.450 nan 8.280 nan 0.000 0.456 123 P HA 0.227 nan 4.420 nan 0.000 0.276 123 P C -0.807 176.582 177.300 0.148 0.000 1.243 123 P CA -0.050 63.145 63.100 0.157 0.000 0.768 123 P CB 1.342 33.130 31.700 0.147 0.000 0.856 124 L N 3.167 124.478 121.223 0.146 0.000 2.337 124 L HA 0.528 4.868 4.340 0.000 0.000 0.269 124 L C 0.709 177.612 176.870 0.056 0.000 1.018 124 L CA -0.690 54.211 54.840 0.101 0.000 0.876 124 L CB 1.148 43.271 42.059 0.105 0.000 1.236 124 L HN 0.358 nan 8.230 nan 0.000 0.436 125 A N 5.085 127.939 122.820 0.058 0.000 2.302 125 A HA 0.820 5.140 4.320 0.000 0.000 0.285 125 A C -2.215 175.384 177.584 0.025 0.000 1.105 125 A CA -1.162 50.888 52.037 0.021 0.000 0.816 125 A CB 0.172 19.278 19.000 0.177 0.000 1.067 125 A HN 0.430 nan 8.150 nan 0.000 0.489 126 P HA 0.123 nan 4.420 nan 0.000 0.276 126 P C -0.185 177.152 177.300 0.061 0.000 1.252 126 P CA -0.242 62.869 63.100 0.018 0.000 0.802 126 P CB 1.227 32.923 31.700 -0.007 0.000 1.035 127 V N 3.553 123.493 119.914 0.043 0.000 2.346 127 V HA 0.020 4.140 4.120 0.000 0.000 0.320 127 V C 1.357 177.481 176.094 0.051 0.000 1.663 127 V CA 0.358 62.685 62.300 0.047 0.000 1.667 127 V CB -2.243 29.598 31.823 0.029 0.000 1.465 127 V HN 1.043 nan 8.190 nan 0.000 0.524 128 C N 1.466 120.812 119.300 0.077 0.000 5.876 128 C HA -0.237 4.223 4.460 0.000 0.000 0.328 128 C C 1.778 176.802 174.990 0.056 0.000 2.429 128 C CA 0.286 59.355 59.018 0.085 0.000 2.194 128 C CB -1.975 25.808 27.740 0.072 0.000 3.236 128 C HN 2.517 nan 8.230 nan 0.000 0.267 129 G N 2.574 111.398 108.800 0.040 0.000 2.392 129 G HA2 0.172 4.132 3.960 0.000 0.000 0.256 129 G HA3 0.172 4.132 3.960 0.000 0.000 0.256 129 G C -0.465 174.450 174.900 0.025 0.000 0.920 129 G CA 1.533 46.649 45.100 0.026 0.000 1.316 129 G HN 1.691 nan 8.290 nan 0.000 0.416 134 T N 0.394 114.950 114.554 0.003 0.000 0.541 134 T HA 0.062 4.412 4.350 0.000 0.000 0.774 134 T C 0.819 175.523 174.700 0.007 0.000 0.992 134 T CA -0.331 61.772 62.100 0.004 0.000 4.077 134 T CB -0.771 68.098 68.868 0.002 0.000 2.303 134 T HN 1.631 nan 8.240 nan 0.000 0.398 135 G N 0.699 109.504 108.800 0.008 0.000 2.192 135 G HA2 0.359 4.319 3.960 0.000 0.000 0.258 135 G HA3 0.359 4.319 3.960 0.000 0.000 0.258 135 G C 0.581 175.488 174.900 0.011 0.000 1.185 135 G CA 0.495 45.601 45.100 0.009 0.000 0.976 135 G HN 1.934 nan 8.290 nan 0.000 0.446 136 S N 0.203 115.913 115.700 0.016 0.000 3.628 136 S HA -0.158 4.312 4.470 0.000 0.000 0.373 136 S C 0.535 175.148 174.600 0.021 0.000 0.968 136 S CA 1.092 59.304 58.200 0.020 0.000 1.215 136 S CB -1.394 61.816 63.200 0.016 0.000 0.912 136 S HN 1.029 nan 8.310 nan 0.000 0.495 137 S N -0.630 115.083 115.700 0.021 0.000 2.547 137 S HA 0.749 5.219 4.470 0.000 0.000 0.270 137 S C -0.916 173.693 174.600 0.014 0.000 1.150 137 S CA -0.388 57.820 58.200 0.013 0.000 0.850 137 S CB 2.414 65.613 63.200 -0.001 0.000 1.118 137 S HN 0.855 nan 8.310 nan 0.000 0.461 138 V N 2.135 122.046 119.914 -0.006 0.000 2.733 138 V HA 0.727 4.847 4.120 0.000 0.000 0.306 138 V C -1.241 174.785 176.094 -0.113 0.000 1.084 138 V CA -0.109 62.175 62.300 -0.028 0.000 0.905 138 V CB 2.075 33.926 31.823 0.048 0.000 1.010 138 V HN 0.898 nan 8.190 nan 0.000 0.424 139 T N 8.304 122.782 114.554 -0.127 0.000 2.758 139 T HA 0.644 4.994 4.350 0.000 0.000 0.285 139 T C -0.279 174.278 174.700 -0.238 0.000 0.981 139 T CA -0.266 61.732 62.100 -0.170 0.000 0.965 139 T CB 0.720 69.533 68.868 -0.092 0.000 0.927 139 T HN 0.712 nan 8.240 nan 0.000 0.448 140 L N 1.159 122.161 121.223 -0.368 0.000 2.313 140 L HA 1.047 5.387 4.340 0.000 0.000 0.268 140 L C 0.356 177.119 176.870 -0.178 0.000 1.010 140 L CA -1.230 53.399 54.840 -0.353 0.000 0.814 140 L CB 1.563 43.262 42.059 -0.599 0.000 1.304 140 L HN 0.695 nan 8.230 nan 0.000 0.441 141 G N -0.936 107.934 108.800 0.118 0.000 2.642 141 G HA2 0.574 4.534 3.960 0.000 0.000 0.293 141 G HA3 0.574 4.534 3.960 0.000 0.000 0.293 141 G C -2.018 173.159 174.900 0.463 0.000 1.341 141 G CA -0.535 44.783 45.100 0.363 0.000 0.916 141 G HN 0.752 nan 8.290 nan 0.000 0.474 142 c N 1.533 120.352 118.600 0.365 0.000 2.620 142 c HA 0.612 5.182 4.570 0.000 0.000 0.356 142 c C -0.873 173.280 174.090 0.105 0.000 1.082 142 c CA -0.754 55.643 56.329 0.112 0.000 1.293 142 c CB -0.081 42.258 42.510 -0.285 0.000 1.836 142 c HN 0.786 nan 8.230 nan 0.000 0.453 143 L N 7.117 128.415 121.223 0.125 0.000 2.257 143 L HA 0.644 4.984 4.340 0.000 0.000 0.290 143 L C -0.386 176.519 176.870 0.057 0.000 1.044 143 L CA 0.227 55.146 54.840 0.131 0.000 0.810 143 L CB 1.333 43.510 42.059 0.196 0.000 1.193 143 L HN 0.540 nan 8.230 nan 0.000 0.425 144 V N 5.785 125.730 119.914 0.051 0.000 2.259 144 V HA 0.380 4.500 4.120 0.000 0.000 0.267 144 V C 0.390 176.564 176.094 0.133 0.000 1.051 144 V CA -0.669 61.636 62.300 0.009 0.000 0.830 144 V CB 0.243 32.053 31.823 -0.021 0.000 1.080 144 V HN 0.669 nan 8.190 nan 0.000 0.467 145 K N 2.383 122.809 120.400 0.044 0.000 2.095 145 K HA 0.622 4.942 4.320 0.000 0.000 0.252 145 K C 0.875 177.539 176.600 0.106 0.000 0.977 145 K CA 0.138 56.483 56.287 0.096 0.000 0.900 145 K CB 1.504 34.058 32.500 0.089 0.000 1.060 145 K HN 0.913 nan 8.250 nan 0.000 0.449 146 G N 2.712 111.553 108.800 0.069 0.000 2.370 146 G HA2 -0.247 3.713 3.960 0.000 0.000 0.295 146 G HA3 -0.247 3.713 3.960 0.000 0.000 0.295 146 G C -0.908 174.039 174.900 0.079 0.000 1.045 146 G CA 0.896 46.014 45.100 0.029 0.000 1.199 146 G HN 0.586 nan 8.290 nan 0.000 0.513 147 Y N -1.841 118.490 120.300 0.050 0.000 2.615 147 Y HA 0.875 5.425 4.550 0.000 0.000 0.341 147 Y C -0.815 175.233 175.900 0.246 0.000 1.089 147 Y CA -3.138 54.956 58.100 -0.010 0.000 1.049 147 Y CB 1.397 39.717 38.460 -0.233 0.000 1.296 147 Y HN 0.549 nan 8.280 nan 0.000 0.470 148 F N 3.082 123.138 119.950 0.176 0.000 2.635 148 F HA 0.682 5.209 4.527 0.000 0.000 0.314 148 F C -2.972 173.040 175.800 0.353 0.000 1.119 148 F CA -1.988 56.165 58.000 0.255 0.000 1.000 148 F CB 2.516 41.562 39.000 0.077 0.000 1.278 148 F HN 0.456 nan 8.300 nan 0.000 0.446 149 P HA 0.222 nan 4.420 nan 0.000 0.321 149 P C -1.084 176.210 177.300 -0.010 0.000 1.304 149 P CA -0.217 62.476 63.100 -0.678 0.000 0.759 149 P CB 1.072 32.346 31.700 -0.710 0.000 1.385 150 E N 0.136 120.247 120.200 -0.149 0.000 2.301 150 E HA 0.355 4.705 4.350 0.000 0.000 0.275 150 E C -1.878 174.637 176.600 -0.143 0.000 1.030 150 E CA -1.402 54.883 56.400 -0.192 0.000 0.852 150 E CB 0.236 29.650 29.700 -0.476 0.000 1.060 150 E HN 0.331 nan 8.360 nan 0.000 0.401 151 P HA 0.439 nan 4.420 nan 0.000 0.301 151 P C -1.057 176.108 177.300 -0.225 0.000 1.309 151 P CA -0.738 62.265 63.100 -0.162 0.000 0.782 151 P CB 0.976 32.587 31.700 -0.148 0.000 1.282 152 V N -0.835 118.947 119.914 -0.220 0.000 2.777 152 V HA 0.340 4.460 4.120 0.000 0.000 0.306 152 V C -0.676 175.307 176.094 -0.184 0.000 1.112 152 V CA -0.353 61.785 62.300 -0.270 0.000 0.917 152 V CB 2.289 33.848 31.823 -0.440 0.000 1.018 152 V HN 0.552 nan 8.190 nan 0.000 0.426 153 T N 6.251 120.706 114.554 -0.164 0.000 2.767 153 T HA 0.696 5.046 4.350 0.000 0.000 0.284 153 T C -0.405 174.214 174.700 -0.135 0.000 0.973 153 T CA -0.091 61.934 62.100 -0.125 0.000 0.996 153 T CB 1.179 69.983 68.868 -0.106 0.000 0.927 153 T HN 0.451 nan 8.240 nan 0.000 0.456 163 S N 1.117 116.840 115.700 0.038 0.000 3.262 163 S HA -0.261 4.209 4.470 0.000 0.000 0.384 163 S C 1.580 176.194 174.600 0.024 0.000 0.928 163 S CA 1.449 59.662 58.200 0.021 0.000 1.224 163 S CB -1.184 62.029 63.200 0.021 0.000 0.875 163 S HN 1.145 nan 8.310 nan 0.000 0.462 164 G N -0.492 108.327 108.800 0.031 0.000 2.347 164 G HA2 -0.394 3.566 3.960 0.000 0.000 0.247 164 G HA3 -0.394 3.566 3.960 0.000 0.000 0.247 164 G C 1.097 176.024 174.900 0.044 0.000 1.037 164 G CA 0.712 45.831 45.100 0.031 0.000 0.622 164 G HN 0.765 nan 8.290 nan 0.000 0.521 165 S N -0.162 115.569 115.700 0.052 0.000 2.359 165 S HA 0.052 4.522 4.470 0.000 0.000 0.224 165 S C 0.974 175.608 174.600 0.056 0.000 1.035 165 S CA 1.101 59.331 58.200 0.050 0.000 1.018 165 S CB -0.056 63.175 63.200 0.052 0.000 0.876 165 S HN 0.378 nan 8.310 nan 0.000 0.448 166 L N 2.121 123.397 121.223 0.089 0.000 2.342 166 L HA 0.259 4.599 4.340 0.000 0.000 0.285 166 L C 0.811 177.717 176.870 0.059 0.000 1.095 166 L CA 0.303 55.176 54.840 0.056 0.000 0.843 166 L CB 0.687 42.779 42.059 0.055 0.000 1.201 166 L HN 0.030 nan 8.230 nan 0.000 0.445 167 S N -0.571 115.138 115.700 0.015 0.000 2.641 167 S HA 0.167 4.637 4.470 0.000 0.000 0.239 167 S C 0.537 175.116 174.600 -0.036 0.000 1.081 167 S CA -0.132 58.069 58.200 0.002 0.000 0.904 167 S CB 0.442 63.642 63.200 -0.000 0.000 0.803 167 S HN 0.587 nan 8.310 nan 0.000 0.510 168 S N 1.639 117.310 115.700 -0.048 0.000 2.457 168 S HA 0.690 5.160 4.470 0.000 0.000 0.289 168 S C 0.504 175.048 174.600 -0.094 0.000 1.163 168 S CA -0.271 57.887 58.200 -0.069 0.000 1.078 168 S CB 1.005 64.174 63.200 -0.051 0.000 0.987 168 S HN 0.799 nan 8.310 nan 0.000 0.482 172 H N 1.760 120.778 119.070 -0.088 0.000 3.092 172 H HA 0.378 4.934 4.556 0.000 0.000 0.308 172 H C -0.706 174.428 175.328 -0.323 0.000 1.047 172 H CA -0.303 55.569 56.048 -0.293 0.000 1.466 172 H CB 2.069 31.559 29.762 -0.454 0.000 1.597 172 H HN 0.625 nan 8.280 nan 0.000 0.512 173 T N 4.423 118.896 114.554 -0.136 0.000 2.817 173 T HA 0.255 4.605 4.350 0.000 0.000 0.293 173 T C 0.315 174.879 174.700 -0.228 0.000 0.964 173 T CA -0.244 61.825 62.100 -0.051 0.000 1.085 173 T CB 0.266 69.139 68.868 0.009 0.000 0.921 173 T HN 0.165 nan 8.240 nan 0.000 0.502 174 F N 3.324 123.344 119.950 0.116 0.000 2.377 174 F HA 0.430 4.957 4.527 0.000 0.000 0.328 174 F C -1.695 174.149 175.800 0.073 0.000 1.094 174 F CA -2.540 55.516 58.000 0.094 0.000 1.093 174 F CB 0.208 39.260 39.000 0.086 0.000 1.214 174 F HN 0.357 nan 8.300 nan 0.000 0.518 175 P HA 0.180 nan 4.420 nan 0.000 0.269 175 P C -0.934 176.466 177.300 0.167 0.000 1.209 175 P CA -0.322 62.867 63.100 0.147 0.000 0.776 175 P CB 0.452 32.227 31.700 0.125 0.000 0.876 176 A N 2.257 125.145 122.820 0.113 0.000 2.332 176 A HA 0.488 4.808 4.320 0.000 0.000 0.258 176 A C -0.305 177.397 177.584 0.196 0.000 1.087 176 A CA -0.272 51.847 52.037 0.138 0.000 0.802 176 A CB 0.370 19.373 19.000 0.004 0.000 1.042 176 A HN 0.465 nan 8.150 nan 0.000 0.489 177 V N 2.815 122.885 119.914 0.260 0.000 2.709 177 V HA 0.606 4.726 4.120 0.000 0.000 0.308 177 V C -1.104 175.136 176.094 0.243 0.000 1.062 177 V CA -0.805 61.637 62.300 0.236 0.000 0.901 177 V CB 1.686 33.583 31.823 0.122 0.000 1.003 177 V HN 0.998 nan 8.190 nan 0.000 0.425 178 L N 5.485 126.777 121.223 0.115 0.000 2.276 178 L HA 0.546 4.886 4.340 0.000 0.000 0.286 178 L C 0.023 176.813 176.870 -0.133 0.000 1.061 178 L CA 0.594 55.297 54.840 -0.228 0.000 0.807 178 L CB 1.244 43.088 42.059 -0.358 0.000 1.177 178 L HN 0.843 nan 8.230 nan 0.000 0.429 179 Q N 4.020 123.728 119.800 -0.153 0.000 2.560 179 Q HA 0.433 4.773 4.340 0.000 0.000 0.238 179 Q C -0.502 175.422 176.000 -0.127 0.000 1.079 179 Q CA -0.225 55.519 55.803 -0.099 0.000 0.866 179 Q CB 0.546 29.244 28.738 -0.068 0.000 1.153 179 Q HN 1.051 nan 8.270 nan 0.000 0.530 184 L N 0.151 121.217 121.223 -0.262 0.000 2.341 184 L HA 0.605 4.945 4.340 0.000 0.000 0.254 184 L C -1.018 175.637 176.870 -0.358 0.000 1.040 184 L CA -0.975 53.731 54.840 -0.223 0.000 0.837 184 L CB 0.943 42.928 42.059 -0.122 0.000 1.425 184 L HN -0.146 nan 8.230 nan 0.000 0.414 185 Y N -1.424 118.683 120.300 -0.322 0.000 2.534 185 Y HA 0.762 5.312 4.550 0.000 0.000 0.329 185 Y C -0.025 175.657 175.900 -0.363 0.000 1.154 185 Y CA -0.694 57.174 58.100 -0.387 0.000 1.192 185 Y CB 2.142 40.256 38.460 -0.577 0.000 1.275 185 Y HN 0.375 nan 8.280 nan 0.000 0.491 186 T N 2.952 117.550 114.554 0.073 0.000 2.937 186 T HA 0.548 4.899 4.350 0.000 0.000 0.297 186 T C -1.571 173.243 174.700 0.189 0.000 0.991 186 T CA -0.519 61.653 62.100 0.119 0.000 0.990 186 T CB 1.016 69.929 68.868 0.075 0.000 0.991 186 T HN 0.481 nan 8.240 nan 0.000 0.440 187 L N 2.924 124.296 121.223 0.249 0.000 2.350 187 L HA 0.927 5.267 4.340 0.000 0.000 0.260 187 L C -0.962 176.026 176.870 0.197 0.000 1.015 187 L CA -0.173 54.811 54.840 0.240 0.000 0.821 187 L CB 2.133 44.361 42.059 0.282 0.000 1.370 187 L HN 0.811 nan 8.230 nan 0.000 0.416 188 S N 0.777 116.615 115.700 0.231 0.000 2.565 188 S HA 0.829 5.299 4.470 0.000 0.000 0.269 188 S C -1.264 173.567 174.600 0.386 0.000 1.153 188 S CA -0.813 57.533 58.200 0.245 0.000 0.835 188 S CB 1.637 64.946 63.200 0.183 0.000 1.122 188 S HN 0.582 nan 8.310 nan 0.000 0.462 189 S N 0.999 116.925 115.700 0.376 0.000 2.569 189 S HA 0.895 5.365 4.470 0.000 0.000 0.280 189 S C -0.764 174.208 174.600 0.621 0.000 1.111 189 S CA -0.793 57.701 58.200 0.491 0.000 0.887 189 S CB 1.896 65.369 63.200 0.455 0.000 1.095 189 S HN 1.044 nan 8.310 nan 0.000 0.476 190 S N 0.505 116.503 115.700 0.497 0.000 2.607 190 S HA 0.878 5.348 4.470 0.000 0.000 0.303 190 S C -0.969 173.577 174.600 -0.090 0.000 1.086 190 S CA -0.865 57.484 58.200 0.248 0.000 0.995 190 S CB 1.773 65.108 63.200 0.224 0.000 1.084 190 S HN 0.632 nan 8.310 nan 0.000 0.507 191 V N 1.091 120.720 119.914 -0.474 0.000 2.851 191 V HA 0.666 4.786 4.120 0.000 0.000 0.307 191 V C -1.179 174.666 176.094 -0.416 0.000 1.129 191 V CA -0.180 61.738 62.300 -0.637 0.000 0.932 191 V CB 2.409 33.388 31.823 -1.406 0.000 1.024 191 V HN 1.121 nan 8.190 nan 0.000 0.426 192 T N 5.659 120.059 114.554 -0.256 0.000 2.823 192 T HA 0.758 5.109 4.350 0.000 0.000 0.279 192 T C -0.524 174.086 174.700 -0.151 0.000 0.998 192 T CA -0.360 61.637 62.100 -0.172 0.000 0.994 192 T CB 1.458 70.276 68.868 -0.084 0.000 0.960 192 T HN 1.030 nan 8.240 nan 0.000 0.448 193 V N 0.041 119.884 119.914 -0.118 0.000 3.141 193 V HA 0.883 5.003 4.120 0.000 0.000 0.312 193 V C 0.236 176.328 176.094 -0.004 0.000 1.157 193 V CA -1.313 60.954 62.300 -0.056 0.000 1.041 193 V CB 1.430 33.235 31.823 -0.030 0.000 1.071 193 V HN 0.927 nan 8.190 nan 0.000 0.441 194 T N -0.988 113.578 114.554 0.019 0.000 2.882 194 T HA 0.329 4.679 4.350 0.000 0.000 0.287 194 T C 1.147 175.890 174.700 0.071 0.000 1.014 194 T CA 0.291 62.410 62.100 0.033 0.000 1.049 194 T CB 1.104 69.987 68.868 0.024 0.000 1.001 194 T HN 0.900 nan 8.240 nan 0.000 0.525 195 S N 1.420 117.161 115.700 0.067 0.000 2.382 195 S HA -0.048 4.422 4.470 0.000 0.000 0.228 195 S C 1.389 176.031 174.600 0.070 0.000 1.027 195 S CA 0.619 58.871 58.200 0.086 0.000 0.991 195 S CB -0.517 62.719 63.200 0.059 0.000 0.823 195 S HN 0.801 nan 8.310 nan 0.000 0.469 199 W N 2.731 124.027 121.300 -0.006 0.000 2.998 199 W HA 0.714 5.374 4.660 0.000 0.000 0.335 199 W C -3.234 173.287 176.519 0.003 0.000 1.110 199 W CA -1.777 55.569 57.345 0.000 0.000 1.230 199 W CB 1.802 31.258 29.460 -0.007 0.000 1.405 199 W HN -0.109 nan 8.180 nan 0.000 0.493 203 Q N 1.856 121.671 119.800 0.025 0.000 2.199 203 Q HA 0.647 4.987 4.340 0.000 0.000 0.205 203 Q C -0.741 175.335 176.000 0.127 0.000 1.001 203 Q CA -0.203 55.641 55.803 0.069 0.000 1.019 203 Q CB 0.908 29.699 28.738 0.089 0.000 1.132 203 Q HN 0.430 nan 8.270 nan 0.000 0.530 204 S N 0.746 116.529 115.700 0.139 0.000 2.488 204 S HA 0.457 4.927 4.470 0.000 0.000 0.310 204 S C 0.303 175.037 174.600 0.223 0.000 1.093 204 S CA -0.500 57.806 58.200 0.176 0.000 1.129 204 S CB -0.143 63.126 63.200 0.116 0.000 0.989 204 S HN 0.335 nan 8.310 nan 0.000 0.479 205 I N 3.226 123.989 120.570 0.321 0.000 2.471 205 I HA 0.216 4.386 4.170 0.000 0.000 0.286 205 I C 0.556 176.851 176.117 0.297 0.000 1.079 205 I CA 0.397 61.869 61.300 0.286 0.000 1.398 205 I CB 0.822 38.942 38.000 0.200 0.000 1.403 205 I HN 0.478 nan 8.210 nan 0.000 0.530 209 N N 3.289 121.855 118.700 -0.223 0.000 2.801 209 N HA 0.467 5.207 4.740 0.000 0.000 0.235 209 N C -0.549 174.868 175.510 -0.155 0.000 1.069 209 N CA -0.141 52.828 53.050 -0.135 0.000 0.946 209 N CB 1.287 39.727 38.487 -0.079 0.000 1.212 209 N HN 0.466 nan 8.380 nan 0.000 0.509 210 V N 1.314 121.135 119.914 -0.156 0.000 2.370 210 V HA 0.713 4.833 4.120 0.000 0.000 0.279 210 V C 0.050 176.073 176.094 -0.118 0.000 1.029 210 V CA -0.829 61.376 62.300 -0.158 0.000 0.870 210 V CB 1.091 32.807 31.823 -0.179 0.000 0.984 210 V HN 0.572 nan 8.190 nan 0.000 0.451 211 A N 4.016 126.767 122.820 -0.116 0.000 2.291 211 A HA 0.527 4.847 4.320 0.000 0.000 0.311 211 A C -0.482 177.042 177.584 -0.101 0.000 1.224 211 A CA -0.515 51.468 52.037 -0.090 0.000 0.821 211 A CB 0.446 19.394 19.000 -0.086 0.000 1.172 211 A HN 0.917 nan 8.150 nan 0.000 0.494 212 H N 6.066 125.044 119.070 -0.153 0.000 2.690 212 H HA 0.257 4.813 4.556 0.000 0.000 0.289 212 H C -1.932 173.339 175.328 -0.095 0.000 1.089 212 H CA -1.719 54.231 56.048 -0.162 0.000 1.299 212 H CB 1.664 31.338 29.762 -0.147 0.000 1.405 212 H HN 0.470 nan 8.280 nan 0.000 0.463 213 P HA -0.046 nan 4.420 nan 0.000 0.222 213 P C 1.187 178.383 177.300 -0.173 0.000 1.153 213 P CA 0.753 63.735 63.100 -0.196 0.000 0.798 213 P CB 0.359 31.948 31.700 -0.185 0.000 0.796 214 A N 1.257 123.898 122.820 -0.298 0.000 1.898 214 A HA -0.105 4.215 4.320 0.000 0.000 0.216 214 A C 2.185 179.824 177.584 0.092 0.000 1.181 214 A CA 2.127 54.120 52.037 -0.073 0.000 0.620 214 A CB -1.371 17.613 19.000 -0.028 0.000 0.819 214 A HN 0.376 nan 8.150 nan 0.000 0.442 215 S N -1.049 114.803 115.700 0.254 0.000 2.634 215 S HA 0.272 4.742 4.470 0.000 0.000 0.221 215 S C 0.423 175.082 174.600 0.098 0.000 0.952 215 S CA 0.512 58.822 58.200 0.183 0.000 0.930 215 S CB -0.441 62.886 63.200 0.210 0.000 0.780 215 S HN 0.769 nan 8.310 nan 0.000 0.498 216 S N 1.062 116.798 115.700 0.059 0.000 3.572 216 S HA -0.121 4.349 4.470 0.000 0.000 0.394 216 S C -0.161 174.457 174.600 0.029 0.000 0.923 216 S CA 0.771 58.986 58.200 0.026 0.000 1.291 216 S CB -2.174 61.038 63.200 0.020 0.000 0.914 216 S HN 0.755 nan 8.310 nan 0.000 0.545 217 T N 1.893 116.470 114.554 0.037 0.000 2.841 217 T HA 0.629 4.979 4.350 0.000 0.000 0.285 217 T C -0.346 174.354 174.700 -0.001 0.000 0.991 217 T CA -0.819 61.297 62.100 0.026 0.000 0.966 217 T CB 1.643 70.543 68.868 0.053 0.000 0.962 217 T HN 0.203 nan 8.240 nan 0.000 0.438 218 K N 1.952 122.341 120.400 -0.017 0.000 2.507 218 K HA 0.734 5.054 4.320 0.000 0.000 0.251 218 K C -1.274 175.305 176.600 -0.036 0.000 0.943 218 K CA -0.525 55.742 56.287 -0.033 0.000 0.794 218 K CB 2.236 34.718 32.500 -0.030 0.000 1.188 218 K HN 0.370 nan 8.250 nan 0.000 0.428 219 V N 1.707 121.590 119.914 -0.052 0.000 2.914 219 V HA 0.491 4.611 4.120 0.000 0.000 0.314 219 V C -1.148 174.911 176.094 -0.058 0.000 1.084 219 V CA -0.849 61.420 62.300 -0.051 0.000 0.963 219 V CB 2.329 34.111 31.823 -0.070 0.000 1.025 219 V HN 0.702 nan 8.190 nan 0.000 0.432 220 D N 2.023 122.400 120.400 -0.039 0.000 2.513 220 D HA 0.230 4.870 4.640 0.000 0.000 0.295 220 D C -0.299 175.992 176.300 -0.016 0.000 1.202 220 D CA -0.542 53.438 54.000 -0.034 0.000 0.849 220 D CB 0.764 41.558 40.800 -0.010 0.000 1.116 220 D HN 0.132 nan 8.370 nan 0.000 0.502 221 K N 1.289 121.672 120.400 -0.029 0.000 2.382 221 K HA 0.064 4.384 4.320 0.000 0.000 0.286 221 K C 0.436 177.066 176.600 0.049 0.000 1.062 221 K CA -0.135 56.161 56.287 0.015 0.000 1.000 221 K CB 0.676 33.186 32.500 0.017 0.000 0.954 221 K HN 0.195 nan 8.250 nan 0.000 0.470 222 K N 3.681 124.130 120.400 0.082 0.000 2.379 222 K HA 0.046 4.366 4.320 0.000 0.000 0.284 222 K C -0.222 176.483 176.600 0.175 0.000 1.044 222 K CA -0.439 55.926 56.287 0.130 0.000 0.974 222 K CB 0.338 32.909 32.500 0.119 0.000 0.962 222 K HN 0.283 nan 8.250 nan 0.000 0.474 223 I N 4.976 125.690 120.570 0.239 0.000 2.311 223 I HA -0.018 4.152 4.170 0.000 0.000 0.297 223 I C 0.541 176.906 176.117 0.414 0.000 1.131 223 I CA 0.356 61.819 61.300 0.271 0.000 1.289 223 I CB 0.457 38.584 38.000 0.213 0.000 1.446 223 I HN 0.543 nan 8.210 nan 0.000 0.524 224 E N 9.387 129.774 120.200 0.313 0.000 2.289 224 E HA 0.176 4.526 4.350 0.000 0.000 0.278 224 E C -1.619 175.193 176.600 0.353 0.000 1.032 224 E CA -1.522 55.041 56.400 0.272 0.000 0.854 224 E CB 1.275 31.068 29.700 0.155 0.000 1.046 224 E HN 0.284 nan 8.360 nan 0.000 0.409 225 P HA -0.233 nan 4.420 nan 0.000 0.222 225 P C -0.094 177.330 177.300 0.207 0.000 1.139 225 P CA 0.943 64.152 63.100 0.182 0.000 0.790 225 P CB -0.529 31.026 31.700 -0.242 0.000 0.757 226 R N 0.097 120.689 120.500 0.153 0.000 4.610 226 R HA 0.035 4.375 4.340 0.000 0.000 0.124 226 R C 0.363 176.727 176.300 0.105 0.000 0.235 226 R CA 0.735 56.900 56.100 0.109 0.000 0.854 226 R CB -1.832 28.528 30.300 0.101 0.000 1.052 226 R HN 0.235 nan 8.270 nan 0.000 0.286 227 G N 0.000 108.846 108.800 0.076 0.000 5.446 227 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 227 G CA 0.000 45.139 45.100 0.066 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925