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 1shj_1_A DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGARCKTLLE KPKLFFIQAC RGTEXXXXXX XXXXXXXXXX DATA SEQUENCE XXPRYKIPVE ADFLFAYSTV XXXXXXXXXX RGSWFVQALC SILEEHGKDL DATA SEQUENCE EIMQILTRVN DRVARHFXXX XXXXXXXXKK QIPCVVSMLT KELYFSQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.329 174.700 -0.618 0.000 1.109 57 T CA 0.000 61.798 62.100 -0.504 0.000 1.349 57 T CB 0.000 68.737 68.868 -0.218 0.000 0.612 58 Y N 1.239 121.523 120.300 -0.026 0.000 2.481 58 Y HA 0.435 4.985 4.550 0.001 0.000 0.247 58 Y C 1.116 176.986 175.900 -0.050 0.000 1.151 58 Y CA -0.570 57.505 58.100 -0.042 0.000 1.238 58 Y CB 0.529 38.981 38.460 -0.013 0.000 1.179 58 Y HN 0.351 nan 8.280 nan 0.000 0.524 59 Q N -1.107 118.720 119.800 0.046 0.000 2.387 59 Q HA 0.332 4.673 4.340 0.001 0.000 0.273 59 Q C -1.406 174.595 176.000 0.001 0.000 1.089 59 Q CA -1.267 54.573 55.803 0.061 0.000 0.824 59 Q CB 1.561 30.410 28.738 0.184 0.000 1.367 59 Q HN 0.150 nan 8.270 nan 0.000 0.443 60 Y N 1.713 122.071 120.300 0.095 0.000 2.544 60 Y HA -0.042 4.508 4.550 0.000 0.000 0.330 60 Y C 0.784 176.755 175.900 0.118 0.000 1.136 60 Y CA 0.124 58.277 58.100 0.088 0.000 1.417 60 Y CB 0.275 38.772 38.460 0.063 0.000 1.229 60 Y HN 0.657 nan 8.280 nan 0.000 0.532 61 N N 3.840 122.726 118.700 0.311 0.000 2.438 61 N HA -0.017 4.723 4.740 0.001 0.000 0.267 61 N C -0.081 175.663 175.510 0.390 0.000 1.222 61 N CA 0.146 53.363 53.050 0.279 0.000 0.930 61 N CB 0.415 39.051 38.487 0.249 0.000 1.083 61 N HN 0.477 nan 8.380 nan 0.000 0.476 62 M N 1.727 121.498 119.600 0.285 0.000 2.475 62 M HA 0.141 4.622 4.480 0.001 0.000 0.261 62 M C 0.222 176.700 176.300 0.297 0.000 1.177 62 M CA -0.017 55.464 55.300 0.301 0.000 0.979 62 M CB -1.161 31.556 32.600 0.194 0.000 1.482 62 M HN 0.503 nan 8.290 nan 0.000 0.484 63 N N 1.084 119.906 118.700 0.204 0.000 3.034 63 N HA 0.251 4.991 4.740 0.001 0.000 0.265 63 N C -1.628 173.707 175.510 -0.292 0.000 1.166 63 N CA 0.224 53.252 53.050 -0.036 0.000 1.081 63 N CB 0.183 38.587 38.487 -0.139 0.000 1.378 63 N HN 0.011 nan 8.380 nan 0.000 0.520 64 F N -0.502 119.462 119.950 0.024 0.000 2.629 64 F HA 0.295 4.822 4.527 0.001 0.000 0.316 64 F C 1.655 177.463 175.800 0.013 0.000 1.081 64 F CA -0.816 57.199 58.000 0.026 0.000 0.954 64 F CB 1.232 40.256 39.000 0.040 0.000 1.337 64 F HN 0.111 nan 8.300 nan 0.000 0.474 65 E N 0.582 120.902 120.200 0.200 0.000 2.021 65 E HA -0.175 4.176 4.350 0.001 0.000 0.200 65 E C -0.047 176.608 176.600 0.092 0.000 1.015 65 E CA 1.586 58.051 56.400 0.108 0.000 0.824 65 E CB 0.049 29.804 29.700 0.091 0.000 0.762 65 E HN 0.448 nan 8.360 nan 0.000 0.454 66 K N 0.011 120.474 120.400 0.104 0.000 2.185 66 K HA 0.280 4.600 4.320 0.001 0.000 0.240 66 K C 0.944 177.558 176.600 0.023 0.000 0.983 66 K CA -0.564 55.750 56.287 0.045 0.000 0.873 66 K CB 1.613 34.139 32.500 0.042 0.000 1.118 66 K HN -0.026 nan 8.250 nan 0.000 0.441 67 L N 0.086 121.255 121.223 -0.090 0.000 2.017 67 L HA -0.057 4.283 4.340 0.001 0.000 0.208 67 L C 0.671 177.475 176.870 -0.111 0.000 1.073 67 L CA 2.063 56.774 54.840 -0.215 0.000 0.745 67 L CB -0.078 41.606 42.059 -0.625 0.000 0.894 67 L HN 1.123 nan 8.230 nan 0.000 0.432 68 G N -1.109 107.697 108.800 0.009 0.000 2.361 68 G HA2 -0.011 3.949 3.960 0.001 0.000 0.305 68 G HA3 -0.011 3.949 3.960 0.001 0.000 0.305 68 G C -1.634 173.488 174.900 0.370 0.000 1.367 68 G CA -0.727 44.512 45.100 0.231 0.000 0.951 68 G HN -0.021 nan 8.290 nan 0.000 0.615 69 K N -1.171 119.437 120.400 0.347 0.000 2.237 69 K HA 0.579 4.899 4.320 0.001 0.000 0.270 69 K C -0.405 176.160 176.600 -0.058 0.000 1.015 69 K CA -0.086 56.349 56.287 0.246 0.000 0.949 69 K CB 1.082 33.821 32.500 0.398 0.000 0.976 69 K HN 0.993 nan 8.250 nan 0.000 0.472 70 C N 6.504 125.704 119.300 -0.166 0.000 2.478 70 C HA 0.499 4.959 4.460 0.001 0.000 0.334 70 C C -0.829 173.980 174.990 -0.301 0.000 1.106 70 C CA -0.854 57.854 59.018 -0.517 0.000 1.363 70 C CB -0.817 26.508 27.740 -0.692 0.000 1.941 70 C HN 0.789 nan 8.230 nan 0.000 0.436 71 I N 6.486 126.879 120.570 -0.295 0.000 2.395 71 I HA 0.383 4.553 4.170 0.001 0.000 0.289 71 I C -0.023 176.033 176.117 -0.101 0.000 1.023 71 I CA -0.014 61.273 61.300 -0.022 0.000 1.350 71 I CB 1.108 39.159 38.000 0.085 0.000 1.409 71 I HN 0.517 nan 8.210 nan 0.000 0.507 72 I N 7.075 127.661 120.570 0.026 0.000 2.359 72 I HA 0.278 4.449 4.170 0.001 0.000 0.284 72 I C -0.308 175.880 176.117 0.118 0.000 1.018 72 I CA -0.689 60.603 61.300 -0.014 0.000 1.173 72 I CB 1.054 39.021 38.000 -0.056 0.000 1.326 72 I HN 0.311 nan 8.210 nan 0.000 0.462 73 I N 5.654 126.275 120.570 0.086 0.000 2.396 73 I HA 0.096 4.266 4.170 0.001 0.000 0.289 73 I C 0.661 176.809 176.117 0.053 0.000 1.056 73 I CA 0.229 61.586 61.300 0.096 0.000 1.365 73 I CB 0.442 38.489 38.000 0.078 0.000 1.407 73 I HN 0.687 nan 8.210 nan 0.000 0.509 74 N N 5.874 124.596 118.700 0.038 0.000 2.660 74 N HA 0.102 4.842 4.740 0.001 0.000 0.316 74 N C -0.598 174.888 175.510 -0.039 0.000 1.774 74 N CA -0.427 52.622 53.050 -0.001 0.000 0.946 74 N CB 0.276 38.755 38.487 -0.015 0.000 1.322 74 N HN 0.434 nan 8.380 nan 0.000 0.492 75 N N 2.235 120.906 118.700 -0.047 0.000 2.412 75 N HA -0.067 4.673 4.740 0.001 0.000 0.279 75 N C 0.770 176.164 175.510 -0.193 0.000 1.287 75 N CA 0.386 53.320 53.050 -0.192 0.000 0.948 75 N CB 1.439 39.822 38.487 -0.172 0.000 1.255 75 N HN 0.549 nan 8.380 nan 0.000 0.485 76 K N 2.229 122.487 120.400 -0.237 0.000 2.273 76 K HA 0.132 4.452 4.320 0.001 0.000 0.206 76 K C -0.213 176.350 176.600 -0.061 0.000 1.072 76 K CA 0.262 56.498 56.287 -0.085 0.000 0.953 76 K CB 0.421 32.884 32.500 -0.063 0.000 1.043 76 K HN 0.328 nan 8.250 nan 0.000 0.477 77 N N 0.657 119.229 118.700 -0.214 0.000 2.430 77 N HA 0.225 4.965 4.740 0.001 0.000 0.292 77 N C -1.282 174.043 175.510 -0.309 0.000 1.051 77 N CA -0.164 52.825 53.050 -0.101 0.000 0.917 77 N CB 1.177 39.627 38.487 -0.061 0.000 1.164 77 N HN -0.033 nan 8.380 nan 0.000 0.484 78 F N -0.110 119.872 119.950 0.053 0.000 2.561 78 F HA 0.226 4.754 4.527 0.001 0.000 0.321 78 F C 0.548 176.384 175.800 0.061 0.000 1.065 78 F CA -0.975 57.071 58.000 0.077 0.000 0.934 78 F CB 1.134 40.200 39.000 0.110 0.000 1.215 78 F HN 0.193 nan 8.300 nan 0.000 0.471 79 D N 2.097 122.641 120.400 0.241 0.000 2.450 79 D HA 0.044 4.684 4.640 0.001 0.000 0.247 79 D C 1.017 177.407 176.300 0.152 0.000 1.162 79 D CA 0.180 54.272 54.000 0.153 0.000 0.879 79 D CB 0.983 41.860 40.800 0.128 0.000 1.163 79 D HN 0.425 nan 8.370 nan 0.000 0.472 80 K N 1.071 121.533 120.400 0.102 0.000 2.137 80 K HA -0.239 4.082 4.320 0.001 0.000 0.216 80 K C 1.352 177.993 176.600 0.068 0.000 1.052 80 K CA 1.315 57.646 56.287 0.073 0.000 0.939 80 K CB -0.999 31.532 32.500 0.051 0.000 0.724 80 K HN 0.307 nan 8.250 nan 0.000 0.465 81 V N 1.448 121.407 119.914 0.076 0.000 3.504 81 V HA -0.089 4.031 4.120 0.001 0.000 0.273 81 V C 1.478 177.625 176.094 0.088 0.000 1.228 81 V CA 1.536 63.878 62.300 0.069 0.000 1.189 81 V CB -1.812 30.050 31.823 0.064 0.000 0.881 81 V HN 0.722 nan 8.190 nan 0.000 0.529 82 T N -4.429 110.188 114.554 0.105 0.000 3.016 82 T HA 0.334 4.684 4.350 0.001 0.000 0.271 82 T C 1.525 176.239 174.700 0.025 0.000 0.968 82 T CA 0.513 62.691 62.100 0.130 0.000 0.891 82 T CB 0.689 69.709 68.868 0.253 0.000 1.149 82 T HN 0.852 nan 8.240 nan 0.000 0.524 83 G N 2.740 111.542 108.800 0.004 0.000 2.321 83 G HA2 -0.230 3.730 3.960 0.001 0.000 0.287 83 G HA3 -0.230 3.730 3.960 0.001 0.000 0.287 83 G C 0.009 174.824 174.900 -0.141 0.000 1.018 83 G CA 0.507 45.578 45.100 -0.047 0.000 0.855 83 G HN 0.478 nan 8.290 nan 0.000 0.507 84 M N 0.603 120.098 119.600 -0.174 0.000 2.209 84 M HA 0.518 4.999 4.480 0.001 0.000 0.355 84 M C 1.068 177.291 176.300 -0.129 0.000 1.171 84 M CA -1.114 53.950 55.300 -0.392 0.000 1.069 84 M CB 0.854 33.014 32.600 -0.733 0.000 1.622 84 M HN 0.226 nan 8.290 nan 0.000 0.459 85 G N 1.928 110.664 108.800 -0.107 0.000 2.562 85 G HA2 0.449 4.410 3.960 0.001 0.000 0.275 85 G HA3 0.449 4.410 3.960 0.001 0.000 0.275 85 G C -0.532 174.493 174.900 0.209 0.000 1.196 85 G CA -0.626 44.511 45.100 0.060 0.000 0.908 85 G HN 0.535 nan 8.290 nan 0.000 0.524 86 V N 1.564 121.562 119.914 0.140 0.000 2.450 86 V HA 0.040 4.161 4.120 0.001 0.000 0.281 86 V C 0.949 177.095 176.094 0.088 0.000 1.019 86 V CA 0.186 62.564 62.300 0.129 0.000 1.062 86 V CB 0.230 32.094 31.823 0.069 0.000 0.979 86 V HN 0.589 nan 8.190 nan 0.000 0.477 87 R N 4.605 125.152 120.500 0.078 0.000 3.247 87 R HA 0.132 4.472 4.340 0.001 0.000 0.212 87 R C 0.033 176.324 176.300 -0.014 0.000 1.604 87 R CA -0.310 55.783 56.100 -0.012 0.000 1.279 87 R CB -0.474 29.777 30.300 -0.080 0.000 1.277 87 R HN 0.627 nan 8.270 nan 0.000 0.669 88 N N 0.918 119.610 118.700 -0.013 0.000 2.412 88 N HA -0.035 4.705 4.740 0.001 0.000 0.258 88 N C 1.360 176.847 175.510 -0.037 0.000 1.236 88 N CA 1.346 54.383 53.050 -0.022 0.000 0.882 88 N CB 1.256 39.730 38.487 -0.021 0.000 1.066 88 N HN 0.748 nan 8.380 nan 0.000 0.465 89 G N 1.092 109.871 108.800 -0.034 0.000 2.217 89 G HA2 -0.344 3.617 3.960 0.001 0.000 0.246 89 G HA3 -0.344 3.617 3.960 0.001 0.000 0.246 89 G C 1.061 175.940 174.900 -0.034 0.000 0.990 89 G CA 0.693 45.770 45.100 -0.038 0.000 0.627 89 G HN 0.590 nan 8.290 nan 0.000 0.522 90 T N 0.109 114.643 114.554 -0.034 0.000 2.897 90 T HA -0.034 4.317 4.350 0.001 0.000 0.271 90 T C 1.924 176.607 174.700 -0.028 0.000 1.084 90 T CA 2.243 64.326 62.100 -0.028 0.000 1.123 90 T CB -0.319 68.531 68.868 -0.029 0.000 0.865 90 T HN 0.408 nan 8.240 nan 0.000 0.496 91 D N 0.609 120.990 120.400 -0.032 0.000 2.120 91 D HA 0.005 4.645 4.640 0.001 0.000 0.202 91 D C 2.103 178.384 176.300 -0.032 0.000 0.972 91 D CA 0.978 54.955 54.000 -0.037 0.000 0.837 91 D CB -0.299 40.477 40.800 -0.041 0.000 0.989 91 D HN 0.369 nan 8.370 nan 0.000 0.469 92 K N 0.877 121.261 120.400 -0.026 0.000 2.074 92 K HA -0.170 4.150 4.320 0.001 0.000 0.209 92 K C 1.400 177.995 176.600 -0.009 0.000 1.048 92 K CA 1.493 57.770 56.287 -0.017 0.000 0.926 92 K CB -0.008 32.482 32.500 -0.016 0.000 0.713 92 K HN -0.087 nan 8.250 nan 0.000 0.444 93 D N -0.027 120.367 120.400 -0.010 0.000 2.088 93 D HA -0.142 4.499 4.640 0.001 0.000 0.191 93 D C 1.837 178.136 176.300 -0.002 0.000 0.992 93 D CA 1.860 55.859 54.000 -0.001 0.000 0.831 93 D CB -0.574 40.227 40.800 0.002 0.000 0.973 93 D HN 0.349 nan 8.370 nan 0.000 0.447 94 A N 0.593 123.406 122.820 -0.012 0.000 1.940 94 A HA -0.230 4.090 4.320 0.001 0.000 0.219 94 A C 2.094 179.686 177.584 0.014 0.000 1.176 94 A CA 2.045 54.074 52.037 -0.013 0.000 0.631 94 A CB -0.631 18.352 19.000 -0.028 0.000 0.814 94 A HN 0.339 nan 8.150 nan 0.000 0.446 95 E N -0.057 120.142 120.200 -0.002 0.000 2.017 95 E HA -0.122 4.229 4.350 0.001 0.000 0.193 95 E C 2.185 178.830 176.600 0.076 0.000 0.997 95 E CA 1.240 57.650 56.400 0.017 0.000 0.804 95 E CB -0.366 29.323 29.700 -0.018 0.000 0.757 95 E HN 0.488 nan 8.360 nan 0.000 0.448 96 A N 1.056 123.903 122.820 0.044 0.000 1.915 96 A HA -0.246 4.075 4.320 0.001 0.000 0.220 96 A C 2.265 179.890 177.584 0.067 0.000 1.198 96 A CA 1.897 53.962 52.037 0.047 0.000 0.647 96 A CB -0.958 18.058 19.000 0.026 0.000 0.825 96 A HN 0.382 nan 8.150 nan 0.000 0.456 97 L N -2.559 118.697 121.223 0.056 0.000 2.056 97 L HA -0.115 4.225 4.340 0.001 0.000 0.207 97 L C 2.455 179.377 176.870 0.086 0.000 1.078 97 L CA 1.494 56.362 54.840 0.047 0.000 0.749 97 L CB -0.500 41.507 42.059 -0.087 0.000 0.901 97 L HN 0.528 nan 8.230 nan 0.000 0.433 98 F N 1.115 121.032 119.950 -0.054 0.000 2.069 98 F HA -0.309 4.219 4.527 0.000 0.000 0.298 98 F C 2.690 178.493 175.800 0.005 0.000 1.113 98 F CA 2.066 60.039 58.000 -0.045 0.000 1.214 98 F CB -0.115 38.847 39.000 -0.063 0.000 0.978 98 F HN -0.126 nan 8.300 nan 0.000 0.474 99 K N -0.289 120.241 120.400 0.217 0.000 2.063 99 K HA -0.254 4.066 4.320 0.001 0.000 0.208 99 K C 2.441 179.033 176.600 -0.014 0.000 1.048 99 K CA 1.701 58.049 56.287 0.101 0.000 0.928 99 K CB -0.845 31.729 32.500 0.123 0.000 0.713 99 K HN 0.524 nan 8.250 nan 0.000 0.442 100 C N 0.154 119.462 119.300 0.014 0.000 2.432 100 C HA -0.061 4.399 4.460 0.001 0.000 0.277 100 C C 2.346 177.264 174.990 -0.120 0.000 1.249 100 C CA 0.612 59.605 59.018 -0.042 0.000 1.725 100 C CB -1.191 26.543 27.740 -0.010 0.000 2.028 100 C HN 0.565 nan 8.230 nan 0.000 0.477 101 F N 1.106 120.924 119.950 -0.220 0.000 2.259 101 F HA 0.092 4.619 4.527 0.000 0.000 0.298 101 F C 2.536 178.237 175.800 -0.165 0.000 1.088 101 F CA 1.719 59.594 58.000 -0.209 0.000 1.358 101 F CB -0.504 38.300 39.000 -0.328 0.000 1.040 101 F HN 0.212 nan 8.300 nan 0.000 0.505 102 R N -0.016 120.398 120.500 -0.143 0.000 2.075 102 R HA -0.125 4.215 4.340 0.001 0.000 0.232 102 R C 2.409 178.606 176.300 -0.172 0.000 1.126 102 R CA 1.708 57.660 56.100 -0.248 0.000 0.963 102 R CB -0.888 29.096 30.300 -0.527 0.000 0.858 102 R HN 0.115 nan 8.270 nan 0.000 0.435 103 S N 0.082 115.690 115.700 -0.153 0.000 2.370 103 S HA -0.117 4.353 4.470 0.001 0.000 0.226 103 S C 1.870 176.370 174.600 -0.167 0.000 1.033 103 S CA 1.512 59.633 58.200 -0.132 0.000 1.011 103 S CB -0.310 62.826 63.200 -0.107 0.000 0.852 103 S HN 0.442 nan 8.310 nan 0.000 0.457 104 L N 0.077 121.157 121.223 -0.238 0.000 2.079 104 L HA 0.062 4.402 4.340 0.001 0.000 0.210 104 L C 2.019 178.681 176.870 -0.347 0.000 1.081 104 L CA 1.112 55.750 54.840 -0.336 0.000 0.752 104 L CB -0.578 41.127 42.059 -0.590 0.000 0.896 104 L HN 0.657 nan 8.230 nan 0.000 0.433 105 G N -2.043 106.565 108.800 -0.321 0.000 2.240 105 G HA2 -0.144 3.816 3.960 0.001 0.000 0.181 105 G HA3 -0.144 3.816 3.960 0.001 0.000 0.181 105 G C -0.086 174.621 174.900 -0.321 0.000 1.028 105 G CA -0.815 44.108 45.100 -0.295 0.000 0.760 105 G HN 0.053 nan 8.290 nan 0.000 0.508 106 F N 1.514 121.359 119.950 -0.175 0.000 2.371 106 F HA 0.412 4.940 4.527 0.001 0.000 0.329 106 F C 0.409 176.122 175.800 -0.144 0.000 1.107 106 F CA -0.463 57.451 58.000 -0.144 0.000 1.137 106 F CB 0.935 39.854 39.000 -0.136 0.000 1.214 106 F HN -0.087 nan 8.300 nan 0.000 0.536 107 D N 2.793 123.279 120.400 0.143 0.000 2.517 107 D HA 0.148 4.788 4.640 0.001 0.000 0.220 107 D C -0.390 175.925 176.300 0.025 0.000 1.158 107 D CA 0.147 54.181 54.000 0.055 0.000 0.992 107 D CB 0.548 41.395 40.800 0.079 0.000 1.058 107 D HN 0.011 nan 8.370 nan 0.000 0.516 108 V N 2.824 122.689 119.914 -0.083 0.000 2.530 108 V HA 0.283 4.403 4.120 0.001 0.000 0.282 108 V C 0.694 176.826 176.094 0.063 0.000 1.048 108 V CA -0.287 61.940 62.300 -0.122 0.000 0.997 108 V CB 0.959 32.522 31.823 -0.434 0.000 0.987 108 V HN 0.257 nan 8.190 nan 0.000 0.477 109 I N 4.784 125.395 120.570 0.067 0.000 2.499 109 I HA 0.449 4.619 4.170 0.001 0.000 0.288 109 I C -0.577 175.457 176.117 -0.138 0.000 1.048 109 I CA -0.715 60.575 61.300 -0.018 0.000 1.062 109 I CB 2.178 40.123 38.000 -0.091 0.000 1.238 109 I HN 0.258 nan 8.210 nan 0.000 0.426 110 V N 6.143 125.920 119.914 -0.228 0.000 2.532 110 V HA 0.419 4.539 4.120 0.001 0.000 0.295 110 V C -0.999 174.847 176.094 -0.413 0.000 1.041 110 V CA -0.548 61.640 62.300 -0.186 0.000 0.926 110 V CB 1.324 33.074 31.823 -0.121 0.000 0.992 110 V HN 0.431 nan 8.190 nan 0.000 0.457 111 Y N 2.311 122.600 120.300 -0.017 0.000 2.391 111 Y HA 0.503 5.053 4.550 0.000 0.000 0.341 111 Y C 0.153 176.031 175.900 -0.038 0.000 0.965 111 Y CA -0.775 57.313 58.100 -0.020 0.000 1.067 111 Y CB 1.629 40.089 38.460 -0.000 0.000 1.199 111 Y HN 0.617 nan 8.280 nan 0.000 0.450 112 N N 1.266 120.016 118.700 0.083 0.000 2.404 112 N HA 0.282 5.022 4.740 0.001 0.000 0.297 112 N C -1.454 174.041 175.510 -0.025 0.000 1.163 112 N CA -0.923 52.129 53.050 0.002 0.000 0.864 112 N CB 0.733 39.198 38.487 -0.037 0.000 1.247 112 N HN 0.555 nan 8.380 nan 0.000 0.510 113 D N 0.232 120.574 120.400 -0.097 0.000 2.779 113 D HA -0.183 4.457 4.640 0.001 0.000 0.223 113 D C -0.707 175.527 176.300 -0.109 0.000 1.227 113 D CA 0.537 54.436 54.000 -0.169 0.000 0.653 113 D CB -1.197 39.509 40.800 -0.156 0.000 0.973 113 D HN 0.330 nan 8.370 nan 0.000 0.402 114 C N 1.058 120.315 119.300 -0.072 0.000 2.593 114 C HA 0.405 4.865 4.460 0.001 0.000 0.409 114 C C 1.501 176.481 174.990 -0.017 0.000 1.304 114 C CA -0.703 58.303 59.018 -0.021 0.000 2.007 114 C CB 0.699 28.442 27.740 0.005 0.000 2.614 114 C HN 0.580 nan 8.230 nan 0.000 0.585 115 S N 1.909 117.610 115.700 0.001 0.000 2.614 115 S HA 0.077 4.548 4.470 0.001 0.000 0.265 115 S C 1.070 175.689 174.600 0.032 0.000 1.303 115 S CA -0.397 57.816 58.200 0.021 0.000 1.000 115 S CB 0.440 63.651 63.200 0.018 0.000 0.935 115 S HN 0.831 nan 8.310 nan 0.000 0.551 116 C N 1.699 121.025 119.300 0.045 0.000 2.413 116 C HA 0.012 4.472 4.460 0.001 0.000 0.276 116 C C 3.104 178.117 174.990 0.039 0.000 1.248 116 C CA 1.191 60.237 59.018 0.047 0.000 1.742 116 C CB -2.037 25.727 27.740 0.039 0.000 2.017 116 C HN 0.977 nan 8.230 nan 0.000 0.481 117 A N -0.448 122.389 122.820 0.028 0.000 2.014 117 A HA -0.119 4.202 4.320 0.001 0.000 0.218 117 A C 2.246 179.834 177.584 0.007 0.000 1.163 117 A CA 1.231 53.281 52.037 0.021 0.000 0.652 117 A CB -0.442 18.568 19.000 0.016 0.000 0.808 117 A HN 0.578 nan 8.150 nan 0.000 0.449 118 K N -0.349 120.053 120.400 0.002 0.000 2.002 118 K HA -0.123 4.198 4.320 0.001 0.000 0.209 118 K C 2.050 178.627 176.600 -0.039 0.000 1.048 118 K CA 1.799 58.073 56.287 -0.021 0.000 0.930 118 K CB -0.358 32.134 32.500 -0.014 0.000 0.714 118 K HN 0.572 nan 8.250 nan 0.000 0.438 119 M N 0.524 120.122 119.600 -0.005 0.000 2.149 119 M HA -0.205 4.275 4.480 0.001 0.000 0.261 119 M C 2.108 178.437 176.300 0.048 0.000 1.064 119 M CA 1.495 56.806 55.300 0.019 0.000 1.102 119 M CB -0.319 32.319 32.600 0.064 0.000 1.369 119 M HN 0.073 nan 8.290 nan 0.000 0.408 120 Q N 0.123 119.955 119.800 0.054 0.000 2.137 120 Q HA -0.118 4.222 4.340 0.001 0.000 0.198 120 Q C 1.615 177.609 176.000 -0.010 0.000 0.960 120 Q CA 1.324 57.179 55.803 0.086 0.000 0.847 120 Q CB -0.405 28.395 28.738 0.103 0.000 0.915 120 Q HN 0.466 nan 8.270 nan 0.000 0.448 121 D N 0.181 120.557 120.400 -0.040 0.000 2.084 121 D HA -0.121 4.519 4.640 0.001 0.000 0.196 121 D C 1.913 178.151 176.300 -0.103 0.000 0.985 121 D CA 0.399 54.348 54.000 -0.085 0.000 0.826 121 D CB 0.043 40.808 40.800 -0.058 0.000 0.978 121 D HN 0.009 nan 8.370 nan 0.000 0.456 122 L N 0.505 121.662 121.223 -0.111 0.000 1.997 122 L HA -0.236 4.105 4.340 0.001 0.000 0.227 122 L C 2.658 179.509 176.870 -0.033 0.000 1.087 122 L CA 1.563 56.309 54.840 -0.156 0.000 0.797 122 L CB -1.296 40.581 42.059 -0.304 0.000 0.902 122 L HN 0.185 nan 8.230 nan 0.000 0.441 123 L N -1.293 119.958 121.223 0.047 0.000 2.093 123 L HA -0.201 4.139 4.340 0.001 0.000 0.208 123 L C 2.542 179.357 176.870 -0.092 0.000 1.085 123 L CA 1.321 56.285 54.840 0.206 0.000 0.755 123 L CB -0.468 41.852 42.059 0.434 0.000 0.904 123 L HN 0.272 nan 8.230 nan 0.000 0.435 124 K N 0.138 120.309 120.400 -0.382 0.000 2.057 124 K HA -0.196 4.124 4.320 0.001 0.000 0.206 124 K C 2.153 178.542 176.600 -0.352 0.000 1.050 124 K CA 1.313 57.181 56.287 -0.699 0.000 0.935 124 K CB 0.098 32.100 32.500 -0.830 0.000 0.715 124 K HN 0.155 nan 8.250 nan 0.000 0.439 125 K N 0.178 120.459 120.400 -0.198 0.000 2.009 125 K HA -0.147 4.173 4.320 0.001 0.000 0.210 125 K C 2.142 178.709 176.600 -0.056 0.000 1.049 125 K CA 1.374 57.599 56.287 -0.102 0.000 0.929 125 K CB -0.237 32.232 32.500 -0.052 0.000 0.714 125 K HN 0.197 nan 8.250 nan 0.000 0.440 126 A N 1.540 124.366 122.820 0.009 0.000 1.869 126 A HA -0.290 4.031 4.320 0.001 0.000 0.218 126 A C 2.220 179.831 177.584 0.044 0.000 1.203 126 A CA 2.809 54.932 52.037 0.143 0.000 0.638 126 A CB -1.189 18.021 19.000 0.350 0.000 0.831 126 A HN 0.486 nan 8.150 nan 0.000 0.450 127 S N -0.323 115.129 115.700 -0.414 0.000 2.387 127 S HA -0.246 4.224 4.470 0.001 0.000 0.230 127 S C 1.662 176.139 174.600 -0.204 0.000 1.035 127 S CA 1.752 59.552 58.200 -0.667 0.000 1.014 127 S CB -0.515 62.043 63.200 -1.069 0.000 0.836 127 S HN 0.656 nan 8.310 nan 0.000 0.466 128 E N 1.262 121.370 120.200 -0.154 0.000 2.347 128 E HA 0.091 4.441 4.350 0.001 0.000 0.196 128 E C 0.611 177.193 176.600 -0.030 0.000 1.008 128 E CA 0.172 56.525 56.400 -0.079 0.000 0.852 128 E CB 0.033 29.679 29.700 -0.090 0.000 0.783 128 E HN 0.686 nan 8.360 nan 0.000 0.505 129 E N 1.096 121.288 120.200 -0.013 0.000 2.422 129 E HA -0.045 4.305 4.350 0.001 0.000 0.260 129 E C -0.440 176.060 176.600 -0.167 0.000 1.108 129 E CA -0.073 56.261 56.400 -0.109 0.000 0.943 129 E CB 0.503 30.088 29.700 -0.191 0.000 0.961 129 E HN -0.010 nan 8.360 nan 0.000 0.443 130 D N 0.851 121.133 120.400 -0.196 0.000 2.317 130 D HA 0.012 4.653 4.640 0.001 0.000 0.252 130 D C -0.304 175.852 176.300 -0.240 0.000 1.174 130 D CA 0.067 53.994 54.000 -0.123 0.000 0.866 130 D CB 0.497 41.266 40.800 -0.051 0.000 1.127 130 D HN 0.413 nan 8.370 nan 0.000 0.467 131 H N 2.900 121.990 119.070 0.033 0.000 2.486 131 H HA 0.115 4.671 4.556 0.001 0.000 0.284 131 H C 0.908 176.254 175.328 0.029 0.000 1.103 131 H CA 0.062 56.131 56.048 0.034 0.000 1.089 131 H CB 0.477 30.254 29.762 0.025 0.000 1.603 131 H HN 0.438 nan 8.280 nan 0.000 0.557 132 T N 0.482 115.111 114.554 0.124 0.000 2.803 132 T HA -0.117 4.234 4.350 0.001 0.000 0.269 132 T C 1.615 176.456 174.700 0.235 0.000 1.052 132 T CA 0.992 63.185 62.100 0.155 0.000 1.136 132 T CB 0.116 69.058 68.868 0.124 0.000 0.864 132 T HN 0.492 nan 8.240 nan 0.000 0.467 133 N N 1.084 119.899 118.700 0.192 0.000 2.270 133 N HA 0.311 5.051 4.740 0.001 0.000 0.198 133 N C 0.108 175.754 175.510 0.226 0.000 1.117 133 N CA -0.056 53.157 53.050 0.273 0.000 0.845 133 N CB 0.456 39.043 38.487 0.166 0.000 0.980 133 N HN 0.341 nan 8.380 nan 0.000 0.486 134 A N 0.279 123.137 122.820 0.063 0.000 2.301 134 A HA 0.664 4.985 4.320 0.001 0.000 0.312 134 A C 1.063 178.375 177.584 -0.454 0.000 1.182 134 A CA -0.410 51.606 52.037 -0.035 0.000 0.826 134 A CB 0.964 20.046 19.000 0.137 0.000 1.134 134 A HN 0.175 nan 8.150 nan 0.000 0.501 135 A N 1.043 123.653 122.820 -0.350 0.000 2.072 135 A HA 0.370 4.690 4.320 0.001 0.000 0.216 135 A C 1.079 178.494 177.584 -0.282 0.000 1.156 135 A CA 1.410 53.157 52.037 -0.484 0.000 0.701 135 A CB -0.994 17.970 19.000 -0.059 0.000 0.816 135 A HN 2.193 nan 8.150 nan 0.000 0.458 136 C N -5.120 114.113 119.300 -0.111 0.000 3.233 136 C HA 0.730 5.190 4.460 0.001 0.000 0.358 136 C C -1.328 173.735 174.990 0.122 0.000 1.461 136 C CA -1.290 57.709 59.018 -0.031 0.000 1.180 136 C CB 0.349 28.098 27.740 0.015 0.000 1.604 136 C HN 0.749 nan 8.230 nan 0.000 0.437 137 F N 1.141 121.012 119.950 -0.132 0.000 2.588 137 F HA 0.840 5.368 4.527 0.000 0.000 0.310 137 F C -0.455 175.122 175.800 -0.371 0.000 1.082 137 F CA 0.239 58.102 58.000 -0.228 0.000 0.929 137 F CB 1.925 40.673 39.000 -0.420 0.000 1.254 137 F HN 1.418 nan 8.300 nan 0.000 0.455 138 A N 3.980 125.844 122.820 -1.593 0.000 2.429 138 A HA 0.630 4.950 4.320 0.001 0.000 0.289 138 A C -1.746 174.950 177.584 -1.480 0.000 1.043 138 A CA -0.593 50.647 52.037 -1.329 0.000 0.722 138 A CB 0.737 19.082 19.000 -1.092 0.000 1.243 138 A HN 1.060 nan 8.150 nan 0.000 0.415 139 C N 3.462 122.055 119.300 -1.178 0.000 2.456 139 C HA 0.889 5.350 4.460 0.001 0.000 0.325 139 C C -0.755 174.041 174.990 -0.323 0.000 1.217 139 C CA -0.569 58.038 59.018 -0.685 0.000 1.687 139 C CB -0.214 27.245 27.740 -0.467 0.000 2.270 139 C HN 0.699 nan 8.230 nan 0.000 0.499 140 I N 5.784 126.215 120.570 -0.232 0.000 2.499 140 I HA 0.435 4.606 4.170 0.001 0.000 0.288 140 I C -0.880 175.231 176.117 -0.009 0.000 1.048 140 I CA -0.355 60.875 61.300 -0.117 0.000 1.062 140 I CB 1.628 39.407 38.000 -0.368 0.000 1.238 140 I HN 0.452 nan 8.210 nan 0.000 0.426 141 L N 7.091 128.360 121.223 0.077 0.000 2.333 141 L HA 0.618 4.958 4.340 0.001 0.000 0.280 141 L C -0.919 175.985 176.870 0.057 0.000 1.004 141 L CA -0.553 54.336 54.840 0.081 0.000 0.820 141 L CB 1.469 43.600 42.059 0.119 0.000 1.247 141 L HN 0.380 nan 8.230 nan 0.000 0.416 142 L N 2.984 124.235 121.223 0.047 0.000 2.349 142 L HA 0.803 5.144 4.340 0.001 0.000 0.278 142 L C -0.060 176.843 176.870 0.056 0.000 0.996 142 L CA -0.133 54.728 54.840 0.035 0.000 0.825 142 L CB 1.814 43.884 42.059 0.018 0.000 1.243 142 L HN 0.718 nan 8.230 nan 0.000 0.412 143 S N 0.147 115.874 115.700 0.045 0.000 2.660 143 S HA 0.357 4.827 4.470 0.001 0.000 0.264 143 S C -1.594 172.991 174.600 -0.026 0.000 1.131 143 S CA -0.772 57.502 58.200 0.123 0.000 0.846 143 S CB 0.972 64.323 63.200 0.252 0.000 1.151 143 S HN 0.608 nan 8.310 nan 0.000 0.486 144 H N 0.484 119.588 119.070 0.056 0.000 2.610 144 H HA 0.573 5.130 4.556 0.001 0.000 0.336 144 H C 0.485 175.871 175.328 0.098 0.000 1.087 144 H CA 0.626 56.569 56.048 -0.174 0.000 1.405 144 H CB 0.996 30.282 29.762 -0.792 0.000 1.460 144 H HN 0.796 nan 8.280 nan 0.000 0.538 145 G N 2.267 111.198 108.800 0.218 0.000 2.719 145 G HA2 0.341 4.302 3.960 0.001 0.000 0.298 145 G HA3 0.341 4.302 3.960 0.001 0.000 0.298 145 G C -0.060 174.960 174.900 0.200 0.000 1.411 145 G CA -0.430 44.816 45.100 0.243 0.000 0.991 145 G HN 0.523 nan 8.290 nan 0.000 0.509 146 E N 0.206 120.531 120.200 0.208 0.000 2.430 146 E HA 0.245 4.595 4.350 0.001 0.000 0.253 146 E C 1.220 177.882 176.600 0.105 0.000 0.903 146 E CA 0.007 56.494 56.400 0.144 0.000 1.082 146 E CB 0.420 30.207 29.700 0.144 0.000 1.751 146 E HN 0.380 nan 8.360 nan 0.000 0.530 147 E N 0.244 120.491 120.200 0.078 0.000 2.225 147 E HA 0.071 4.421 4.350 0.001 0.000 0.202 147 E C 0.872 177.452 176.600 -0.033 0.000 0.987 147 E CA 0.560 56.989 56.400 0.048 0.000 1.010 147 E CB -0.061 29.709 29.700 0.116 0.000 1.464 147 E HN 0.214 nan 8.360 nan 0.000 0.508 148 N N 0.666 119.389 118.700 0.037 0.000 2.251 148 N HA 0.063 4.804 4.740 0.001 0.000 0.217 148 N C -0.400 175.122 175.510 0.020 0.000 1.124 148 N CA 0.014 53.075 53.050 0.018 0.000 0.843 148 N CB 1.288 39.808 38.487 0.055 0.000 1.024 148 N HN 0.008 nan 8.380 nan 0.000 0.501 149 V N 0.919 120.861 119.914 0.046 0.000 2.808 149 V HA 0.451 4.571 4.120 0.001 0.000 0.308 149 V C -1.457 174.686 176.094 0.081 0.000 1.099 149 V CA -0.938 61.383 62.300 0.035 0.000 0.920 149 V CB 2.308 34.122 31.823 -0.016 0.000 1.014 149 V HN -0.040 nan 8.190 nan 0.000 0.425 150 I N 5.351 125.967 120.570 0.077 0.000 2.525 150 I HA 0.409 4.579 4.170 0.001 0.000 0.301 150 I C -0.735 175.455 176.117 0.121 0.000 0.992 150 I CA -0.585 60.802 61.300 0.145 0.000 1.162 150 I CB 1.746 39.835 38.000 0.148 0.000 1.332 150 I HN 0.603 nan 8.210 nan 0.000 0.458 151 Y N 2.562 122.960 120.300 0.163 0.000 2.365 151 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 151 Y C 1.114 177.235 175.900 0.368 0.000 1.016 151 Y CA 0.224 58.473 58.100 0.247 0.000 1.196 151 Y CB 1.188 39.771 38.460 0.204 0.000 1.167 151 Y HN 0.677 nan 8.280 nan 0.000 0.509 152 G N 2.926 111.940 108.800 0.357 0.000 2.535 152 G HA2 0.083 4.044 3.960 0.001 0.000 0.282 152 G HA3 0.083 4.044 3.960 0.001 0.000 0.282 152 G C 0.817 175.914 174.900 0.328 0.000 1.350 152 G CA -0.492 44.766 45.100 0.263 0.000 1.039 152 G HN 0.692 nan 8.290 nan 0.000 0.509 153 K N -0.351 120.086 120.400 0.061 0.000 1.987 153 K HA -0.157 4.163 4.320 0.001 0.000 0.216 153 K C 1.593 178.319 176.600 0.210 0.000 1.051 153 K CA 1.973 58.269 56.287 0.014 0.000 0.942 153 K CB -0.119 32.355 32.500 -0.043 0.000 0.722 153 K HN 0.616 nan 8.250 nan 0.000 0.444 154 D N -0.971 119.516 120.400 0.145 0.000 2.434 154 D HA 0.153 4.794 4.640 0.001 0.000 0.232 154 D C 0.614 176.989 176.300 0.125 0.000 1.166 154 D CA 0.445 54.520 54.000 0.126 0.000 0.830 154 D CB 0.453 41.296 40.800 0.071 0.000 0.960 154 D HN 0.431 nan 8.370 nan 0.000 0.497 155 G N -0.680 108.227 108.800 0.179 0.000 2.260 155 G HA2 0.202 4.162 3.960 0.001 0.000 0.250 155 G HA3 0.202 4.162 3.960 0.001 0.000 0.250 155 G C -1.190 173.647 174.900 -0.105 0.000 1.340 155 G CA -0.329 44.808 45.100 0.061 0.000 1.056 155 G HN 0.706 nan 8.290 nan 0.000 0.471 156 V N -2.631 117.138 119.914 -0.240 0.000 2.628 156 V HA 0.933 5.053 4.120 0.001 0.000 0.306 156 V C -0.157 175.857 176.094 -0.134 0.000 1.045 156 V CA -0.029 62.065 62.300 -0.343 0.000 0.905 156 V CB 1.531 33.034 31.823 -0.535 0.000 0.997 156 V HN 1.185 nan 8.190 nan 0.000 0.436 157 T N 5.945 120.454 114.554 -0.074 0.000 2.861 157 T HA 0.621 4.972 4.350 0.001 0.000 0.287 157 T C -2.965 171.734 174.700 -0.003 0.000 1.003 157 T CA -1.185 60.906 62.100 -0.014 0.000 0.977 157 T CB 2.288 71.175 68.868 0.032 0.000 0.996 157 T HN 0.777 nan 8.240 nan 0.000 0.448 158 P HA 0.264 nan 4.420 nan 0.000 0.276 158 P C 1.143 178.456 177.300 0.022 0.000 1.235 158 P CA -0.319 62.783 63.100 0.003 0.000 0.772 158 P CB 0.545 32.238 31.700 -0.011 0.000 0.871 159 I N 3.733 124.320 120.570 0.029 0.000 2.118 159 I HA -0.335 3.835 4.170 0.001 0.000 0.241 159 I C 2.229 178.350 176.117 0.007 0.000 1.070 159 I CA 2.189 63.515 61.300 0.044 0.000 1.327 159 I CB -0.933 37.096 38.000 0.048 0.000 1.034 159 I HN 0.484 nan 8.210 nan 0.000 0.405 160 K N 0.550 120.926 120.400 -0.040 0.000 2.211 160 K HA -0.203 4.117 4.320 0.001 0.000 0.204 160 K C 1.408 177.974 176.600 -0.056 0.000 1.047 160 K CA 1.743 57.986 56.287 -0.074 0.000 0.935 160 K CB -0.350 32.091 32.500 -0.098 0.000 0.728 160 K HN 0.293 nan 8.250 nan 0.000 0.452 161 D N 1.374 121.755 120.400 -0.030 0.000 2.178 161 D HA -0.062 4.578 4.640 0.001 0.000 0.202 161 D C 2.016 178.316 176.300 0.000 0.000 0.974 161 D CA 0.962 54.937 54.000 -0.042 0.000 0.841 161 D CB -0.034 40.762 40.800 -0.007 0.000 0.953 161 D HN 0.257 nan 8.370 nan 0.000 0.478 162 L N 0.580 121.868 121.223 0.108 0.000 2.093 162 L HA -0.116 4.225 4.340 0.001 0.000 0.208 162 L C 2.612 179.717 176.870 0.392 0.000 1.085 162 L CA 1.543 56.546 54.840 0.273 0.000 0.755 162 L CB -0.801 41.422 42.059 0.274 0.000 0.904 162 L HN 0.079 nan 8.230 nan 0.000 0.435 163 T N -2.996 111.673 114.554 0.192 0.000 3.043 163 T HA 0.125 4.475 4.350 0.001 0.000 0.263 163 T C 1.961 176.859 174.700 0.329 0.000 1.094 163 T CA 0.544 62.814 62.100 0.284 0.000 1.127 163 T CB -0.045 68.734 68.868 -0.148 0.000 0.905 163 T HN 0.236 nan 8.240 nan 0.000 0.490 164 A N 2.337 125.176 122.820 0.031 0.000 1.917 164 A HA -0.231 4.089 4.320 0.001 0.000 0.219 164 A C 2.229 179.782 177.584 -0.052 0.000 1.182 164 A CA 1.827 53.806 52.037 -0.097 0.000 0.633 164 A CB -1.278 17.563 19.000 -0.266 0.000 0.819 164 A HN 0.741 nan 8.150 nan 0.000 0.448 165 H N -2.009 117.100 119.070 0.065 0.000 2.492 165 H HA -0.121 4.435 4.556 0.001 0.000 0.296 165 H C 0.723 175.896 175.328 -0.260 0.000 1.095 165 H CA 1.269 57.227 56.048 -0.150 0.000 1.281 165 H CB -0.305 29.266 29.762 -0.317 0.000 1.374 165 H HN 0.623 nan 8.280 nan 0.000 0.545 166 F N 0.582 120.665 119.950 0.222 0.000 2.639 166 F HA 0.159 4.686 4.527 0.000 0.000 0.300 166 F C 1.378 177.353 175.800 0.292 0.000 1.109 166 F CA -0.355 57.755 58.000 0.183 0.000 1.335 166 F CB 0.258 39.373 39.000 0.191 0.000 1.014 166 F HN -0.151 nan 8.300 nan 0.000 0.537 167 R N 0.032 120.738 120.500 0.344 0.000 2.954 167 R HA 0.155 4.495 4.340 0.001 0.000 0.276 167 R C 1.848 178.284 176.300 0.227 0.000 1.218 167 R CA 0.630 56.907 56.100 0.295 0.000 1.149 167 R CB -0.573 29.806 30.300 0.132 0.000 1.112 167 R HN 0.325 nan 8.270 nan 0.000 0.577 168 G N 0.072 108.980 108.800 0.180 0.000 2.480 168 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 168 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 168 G C 1.339 176.298 174.900 0.098 0.000 1.200 168 G CA 1.244 46.427 45.100 0.139 0.000 0.782 168 G HN 0.597 nan 8.290 nan 0.000 0.554 169 A N 0.296 123.161 122.820 0.076 0.000 1.874 169 A HA 0.138 4.458 4.320 0.001 0.000 0.214 169 A C 2.391 180.002 177.584 0.046 0.000 1.189 169 A CA 1.278 53.347 52.037 0.054 0.000 0.615 169 A CB -0.299 18.726 19.000 0.041 0.000 0.830 169 A HN 0.310 nan 8.150 nan 0.000 0.443 170 R N -2.008 118.519 120.500 0.046 0.000 2.285 170 R HA -0.046 4.295 4.340 0.001 0.000 0.213 170 R C 0.158 176.456 176.300 -0.003 0.000 1.068 170 R CA 0.825 56.938 56.100 0.021 0.000 1.004 170 R CB -0.332 29.980 30.300 0.021 0.000 0.873 170 R HN 0.432 nan 8.270 nan 0.000 0.467 171 C N 0.658 119.971 119.300 0.022 0.000 3.465 171 C HA 0.265 4.725 4.460 0.001 0.000 0.193 171 C C 1.094 176.110 174.990 0.042 0.000 1.515 171 C CA -0.990 58.033 59.018 0.009 0.000 1.340 171 C CB -0.404 27.326 27.740 -0.016 0.000 1.928 171 C HN 0.391 nan 8.230 nan 0.000 0.510 172 K N 0.305 120.733 120.400 0.046 0.000 2.127 172 K HA -0.179 4.141 4.320 0.001 0.000 0.208 172 K C 1.884 178.522 176.600 0.064 0.000 1.047 172 K CA 2.349 58.669 56.287 0.056 0.000 0.927 172 K CB -0.048 32.482 32.500 0.050 0.000 0.716 172 K HN 0.802 nan 8.250 nan 0.000 0.450 173 T N 0.682 115.281 114.554 0.075 0.000 2.821 173 T HA -0.085 4.265 4.350 0.001 0.000 0.267 173 T C 1.751 176.489 174.700 0.063 0.000 1.046 173 T CA 0.847 63.003 62.100 0.095 0.000 1.139 173 T CB -0.139 68.820 68.868 0.151 0.000 0.871 173 T HN 0.125 nan 8.240 nan 0.000 0.454 174 L N 0.222 121.458 121.223 0.021 0.000 2.591 174 L HA 0.341 4.681 4.340 0.001 0.000 0.228 174 L C 0.694 177.551 176.870 -0.022 0.000 1.133 174 L CA -0.273 54.536 54.840 -0.051 0.000 0.880 174 L CB -0.294 41.683 42.059 -0.137 0.000 1.033 174 L HN 0.247 nan 8.230 nan 0.000 0.450 175 L N 0.676 121.918 121.223 0.031 0.000 2.543 175 L HA -0.123 4.217 4.340 0.001 0.000 0.285 175 L C 1.066 177.976 176.870 0.067 0.000 1.236 175 L CA 0.687 55.564 54.840 0.061 0.000 0.871 175 L CB 0.192 42.297 42.059 0.076 0.000 1.121 175 L HN 0.311 nan 8.230 nan 0.000 0.501 176 E N 0.047 120.307 120.200 0.100 0.000 3.547 176 E HA -0.275 4.075 4.350 0.001 0.000 0.300 176 E C -0.544 176.156 176.600 0.165 0.000 0.857 176 E CA 0.957 57.453 56.400 0.161 0.000 1.039 176 E CB -0.851 28.942 29.700 0.155 0.000 1.524 176 E HN 0.517 nan 8.360 nan 0.000 0.457 177 K N 0.723 121.122 120.400 -0.001 0.000 2.259 177 K HA 0.360 4.680 4.320 0.001 0.000 0.252 177 K C -2.625 173.777 176.600 -0.330 0.000 0.936 177 K CA -2.202 53.977 56.287 -0.181 0.000 0.810 177 K CB 1.631 34.019 32.500 -0.188 0.000 1.143 177 K HN -0.186 nan 8.250 nan 0.000 0.427 178 P HA 0.015 nan 4.420 nan 0.000 0.267 178 P C -1.242 175.854 177.300 -0.340 0.000 1.205 178 P CA -0.147 62.651 63.100 -0.504 0.000 0.765 178 P CB 0.480 31.835 31.700 -0.575 0.000 0.828 179 K N 3.342 123.484 120.400 -0.430 0.000 2.265 179 K HA 0.440 4.760 4.320 0.001 0.000 0.267 179 K C -0.456 175.886 176.600 -0.430 0.000 0.994 179 K CA -0.450 55.556 56.287 -0.469 0.000 0.860 179 K CB 0.798 32.838 32.500 -0.767 0.000 1.099 179 K HN 0.288 nan 8.250 nan 0.000 0.448 180 L N 4.567 125.510 121.223 -0.467 0.000 2.287 180 L HA 0.479 4.819 4.340 0.001 0.000 0.287 180 L C -0.861 175.685 176.870 -0.540 0.000 1.022 180 L CA -0.306 54.335 54.840 -0.333 0.000 0.814 180 L CB 0.141 42.233 42.059 0.055 0.000 1.217 180 L HN 0.562 nan 8.230 nan 0.000 0.420 181 F N 3.911 123.658 119.950 -0.337 0.000 2.403 181 F HA 0.472 4.999 4.527 0.001 0.000 0.355 181 F C -0.229 175.485 175.800 -0.143 0.000 1.119 181 F CA -0.411 57.493 58.000 -0.161 0.000 1.007 181 F CB 1.267 40.163 39.000 -0.173 0.000 1.194 181 F HN 0.182 nan 8.300 nan 0.000 0.443 182 F N 4.722 124.739 119.950 0.111 0.000 2.411 182 F HA 0.598 5.125 4.527 0.000 0.000 0.352 182 F C -0.143 175.741 175.800 0.139 0.000 1.123 182 F CA -1.027 57.073 58.000 0.167 0.000 1.044 182 F CB 1.117 40.174 39.000 0.095 0.000 1.135 182 F HN 0.174 nan 8.300 nan 0.000 0.461 183 I N 2.899 123.598 120.570 0.214 0.000 2.436 183 I HA 0.331 4.501 4.170 0.001 0.000 0.289 183 I C -0.851 175.145 176.117 -0.202 0.000 1.010 183 I CA -0.840 60.446 61.300 -0.024 0.000 1.098 183 I CB 2.132 40.024 38.000 -0.180 0.000 1.266 183 I HN 0.445 nan 8.210 nan 0.000 0.434 184 Q N 6.215 125.947 119.800 -0.114 0.000 2.523 184 Q HA 0.655 4.995 4.340 0.001 0.000 0.251 184 Q C -1.410 174.506 176.000 -0.140 0.000 1.033 184 Q CA -0.425 55.306 55.803 -0.119 0.000 0.746 184 Q CB 1.576 30.376 28.738 0.104 0.000 1.189 184 Q HN 0.719 nan 8.270 nan 0.000 0.508 185 A N 2.744 125.414 122.820 -0.250 0.000 2.276 185 A HA 0.625 4.945 4.320 0.001 0.000 0.316 185 A C -0.430 177.128 177.584 -0.043 0.000 1.229 185 A CA -0.594 51.363 52.037 -0.133 0.000 0.851 185 A CB 0.617 19.513 19.000 -0.172 0.000 1.165 185 A HN 0.838 nan 8.150 nan 0.000 0.513 186 C N 2.598 121.903 119.300 0.008 0.000 2.382 186 C HA 0.629 5.089 4.460 0.001 0.000 0.363 186 C C 0.933 175.989 174.990 0.110 0.000 1.213 186 C CA -0.804 58.251 59.018 0.063 0.000 2.363 186 C CB 0.623 28.397 27.740 0.057 0.000 2.397 186 C HN 0.942 nan 8.230 nan 0.000 0.573 187 R N 0.574 121.106 120.500 0.053 0.000 2.524 187 R HA 0.624 4.965 4.340 0.001 0.000 0.236 187 R C 0.187 176.402 176.300 -0.142 0.000 1.240 187 R CA 0.042 56.129 56.100 -0.022 0.000 1.111 187 R CB -0.097 30.196 30.300 -0.012 0.000 1.436 187 R HN 1.166 nan 8.270 nan 0.000 0.573 188 G N 1.238 109.929 108.800 -0.181 0.000 2.499 188 G HA2 -0.146 3.814 3.960 0.001 0.000 0.474 188 G HA3 -0.146 3.814 3.960 0.001 0.000 0.474 188 G C -0.344 174.369 174.900 -0.311 0.000 1.044 188 G CA -0.419 44.548 45.100 -0.222 0.000 1.316 188 G HN 0.433 nan 8.290 nan 0.000 0.617 189 T N 0.679 115.110 114.554 -0.206 0.000 2.732 189 T HA 0.746 5.096 4.350 0.001 0.000 0.287 189 T C 0.359 174.970 174.700 -0.149 0.000 0.993 189 T CA 0.501 62.481 62.100 -0.200 0.000 0.966 189 T CB 1.907 70.699 68.868 -0.126 0.000 1.047 189 T HN 0.902 nan 8.240 nan 0.000 0.527 210 R N 0.160 120.653 120.500 -0.013 0.000 2.919 210 R HA 0.751 5.091 4.340 0.001 0.000 0.260 210 R C -1.190 175.109 176.300 -0.002 0.000 1.067 210 R CA -0.796 55.252 56.100 -0.086 0.000 1.003 210 R CB 1.462 31.681 30.300 -0.136 0.000 1.192 210 R HN 0.112 nan 8.270 nan 0.000 0.488 211 Y N -1.999 118.240 120.300 -0.102 0.000 2.534 211 Y HA 0.563 5.114 4.550 0.000 0.000 0.345 211 Y C -1.014 174.802 175.900 -0.140 0.000 1.031 211 Y CA -1.272 56.753 58.100 -0.126 0.000 1.022 211 Y CB 1.644 40.005 38.460 -0.164 0.000 1.292 211 Y HN 0.118 nan 8.280 nan 0.000 0.459 212 K N 4.707 125.119 120.400 0.020 0.000 2.449 212 K HA 0.423 4.743 4.320 0.001 0.000 0.257 212 K C -1.020 175.535 176.600 -0.074 0.000 0.989 212 K CA -0.466 55.786 56.287 -0.058 0.000 0.916 212 K CB 0.834 33.287 32.500 -0.078 0.000 1.136 212 K HN 0.884 nan 8.250 nan 0.000 0.439 213 I N 6.451 126.964 120.570 -0.096 0.000 2.517 213 I HA 0.097 4.268 4.170 0.001 0.000 0.285 213 I C -1.673 174.324 176.117 -0.200 0.000 1.106 213 I CA -1.630 59.529 61.300 -0.236 0.000 1.402 213 I CB 0.313 38.160 38.000 -0.255 0.000 1.399 213 I HN 0.286 nan 8.210 nan 0.000 0.535 214 P HA 0.148 nan 4.420 nan 0.000 0.275 214 P C -0.640 176.567 177.300 -0.154 0.000 1.228 214 P CA -0.186 62.804 63.100 -0.184 0.000 0.786 214 P CB 1.212 32.779 31.700 -0.222 0.000 0.927 215 V N 2.334 122.177 119.914 -0.117 0.000 2.284 215 V HA 0.417 4.537 4.120 0.001 0.000 0.274 215 V C 0.201 176.269 176.094 -0.043 0.000 1.023 215 V CA -0.205 62.064 62.300 -0.053 0.000 0.808 215 V CB 0.533 32.342 31.823 -0.023 0.000 1.035 215 V HN 0.538 nan 8.190 nan 0.000 0.445 216 E N 2.317 122.497 120.200 -0.034 0.000 2.331 216 E HA 0.667 5.018 4.350 0.001 0.000 0.275 216 E C -0.337 176.431 176.600 0.280 0.000 0.895 216 E CA -0.835 55.609 56.400 0.074 0.000 0.753 216 E CB 2.787 32.483 29.700 -0.006 0.000 1.216 216 E HN 0.739 nan 8.360 nan 0.000 0.434 217 A N 2.821 125.791 122.820 0.250 0.000 2.565 217 A HA 0.036 4.356 4.320 0.001 0.000 0.237 217 A C 0.232 178.015 177.584 0.332 0.000 1.053 217 A CA 0.915 53.106 52.037 0.256 0.000 0.755 217 A CB -0.028 19.086 19.000 0.190 0.000 0.980 217 A HN 0.836 nan 8.150 nan 0.000 0.506 218 D N -0.770 119.800 120.400 0.283 0.000 3.091 218 D HA -0.155 4.485 4.640 0.001 0.000 0.216 218 D C -0.669 175.641 176.300 0.017 0.000 1.129 218 D CA 1.262 55.368 54.000 0.176 0.000 0.913 218 D CB -1.821 39.043 40.800 0.106 0.000 1.101 218 D HN 0.432 nan 8.370 nan 0.000 0.426 219 F N 0.317 120.308 119.950 0.069 0.000 2.425 219 F HA 0.671 5.198 4.527 0.001 0.000 0.331 219 F C 0.514 176.283 175.800 -0.052 0.000 1.085 219 F CA -0.727 57.268 58.000 -0.008 0.000 1.028 219 F CB 1.599 40.621 39.000 0.037 0.000 1.177 219 F HN -0.091 nan 8.300 nan 0.000 0.487 220 L N 3.264 124.444 121.223 -0.071 0.000 2.455 220 L HA 0.633 4.973 4.340 0.001 0.000 0.264 220 L C -1.891 174.796 176.870 -0.305 0.000 0.968 220 L CA -0.338 54.458 54.840 -0.074 0.000 0.827 220 L CB 1.413 43.441 42.059 -0.052 0.000 1.317 220 L HN 0.426 nan 8.230 nan 0.000 0.407 221 F N 3.421 123.431 119.950 0.099 0.000 2.532 221 F HA 0.783 5.311 4.527 0.001 0.000 0.321 221 F C 0.221 176.025 175.800 0.005 0.000 1.089 221 F CA -0.655 57.392 58.000 0.079 0.000 0.926 221 F CB 2.202 41.273 39.000 0.118 0.000 1.168 221 F HN 0.464 nan 8.300 nan 0.000 0.459 222 A N 3.283 126.169 122.820 0.111 0.000 2.360 222 A HA 0.545 4.866 4.320 0.001 0.000 0.309 222 A C -1.858 175.823 177.584 0.161 0.000 1.311 222 A CA -0.494 51.626 52.037 0.139 0.000 0.805 222 A CB -0.052 19.016 19.000 0.113 0.000 1.144 222 A HN 0.763 nan 8.150 nan 0.000 0.486 223 Y N 2.070 122.354 120.300 -0.028 0.000 2.361 223 Y HA 0.625 5.175 4.550 0.000 0.000 0.332 223 Y C 0.500 176.205 175.900 -0.325 0.000 1.101 223 Y CA 0.338 58.360 58.100 -0.130 0.000 1.137 223 Y CB 1.596 39.988 38.460 -0.113 0.000 1.207 223 Y HN 0.707 nan 8.280 nan 0.000 0.463 224 S N 2.885 118.301 115.700 -0.475 0.000 2.579 224 S HA 0.781 5.251 4.470 0.001 0.000 0.272 224 S C -1.479 172.987 174.600 -0.223 0.000 1.141 224 S CA -0.486 57.453 58.200 -0.436 0.000 0.843 224 S CB 1.806 64.348 63.200 -1.096 0.000 1.122 224 S HN 0.659 nan 8.310 nan 0.000 0.468 225 T N 2.035 116.555 114.554 -0.056 0.000 2.909 225 T HA 0.726 5.076 4.350 0.001 0.000 0.299 225 T C -1.013 173.730 174.700 0.072 0.000 1.073 225 T CA -0.484 61.625 62.100 0.016 0.000 0.999 225 T CB 1.605 70.515 68.868 0.070 0.000 1.098 225 T HN 0.612 nan 8.240 nan 0.000 0.477 238 G N 0.326 109.107 108.800 -0.032 0.000 2.531 238 G HA2 0.403 4.364 3.960 0.001 0.000 0.281 238 G HA3 0.403 4.364 3.960 0.001 0.000 0.281 238 G C -0.229 174.623 174.900 -0.080 0.000 1.382 238 G CA -0.346 44.725 45.100 -0.048 0.000 1.045 238 G HN 0.650 nan 8.290 nan 0.000 0.533 239 S N -0.921 114.745 115.700 -0.056 0.000 2.568 239 S HA -0.028 4.442 4.470 0.001 0.000 0.282 239 S C 0.898 175.536 174.600 0.063 0.000 1.338 239 S CA -0.372 57.791 58.200 -0.061 0.000 1.045 239 S CB 0.677 63.901 63.200 0.041 0.000 0.873 239 S HN 0.533 nan 8.310 nan 0.000 0.516 240 W N 1.384 122.673 121.300 -0.018 0.000 2.342 240 W HA -0.086 4.574 4.660 0.000 0.000 0.297 240 W C 1.979 178.558 176.519 0.100 0.000 1.213 240 W CA 0.199 57.504 57.345 -0.065 0.000 1.251 240 W CB -1.306 28.009 29.460 -0.241 0.000 1.136 240 W HN 0.910 nan 8.180 nan 0.000 0.526 241 F N 0.714 120.823 119.950 0.266 0.000 2.051 241 F HA -0.238 4.289 4.527 0.001 0.000 0.296 241 F C 2.261 178.164 175.800 0.172 0.000 1.122 241 F CA 2.073 60.199 58.000 0.211 0.000 1.201 241 F CB -0.994 38.115 39.000 0.183 0.000 0.978 241 F HN -0.336 nan 8.300 nan 0.000 0.472 242 V N 0.664 120.626 119.914 0.080 0.000 2.287 242 V HA -0.373 3.747 4.120 0.001 0.000 0.248 242 V C 2.487 178.552 176.094 -0.048 0.000 1.053 242 V CA 2.380 64.645 62.300 -0.059 0.000 1.027 242 V CB -0.937 30.922 31.823 0.060 0.000 0.646 242 V HN 0.507 nan 8.190 nan 0.000 0.447 243 Q N -0.385 119.440 119.800 0.041 0.000 2.045 243 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 243 Q C 2.246 178.270 176.000 0.040 0.000 0.991 243 Q CA 2.380 58.218 55.803 0.059 0.000 0.851 243 Q CB -0.348 28.463 28.738 0.121 0.000 0.911 243 Q HN 0.659 nan 8.270 nan 0.000 0.418 244 A N 0.320 123.170 122.820 0.050 0.000 1.902 244 A HA -0.170 4.150 4.320 0.001 0.000 0.217 244 A C 1.966 179.535 177.584 -0.026 0.000 1.181 244 A CA 1.303 53.364 52.037 0.040 0.000 0.623 244 A CB -0.760 18.292 19.000 0.088 0.000 0.818 244 A HN 0.491 nan 8.150 nan 0.000 0.443 245 L N -0.195 120.942 121.223 -0.143 0.000 2.042 245 L HA -0.183 4.157 4.340 0.001 0.000 0.210 245 L C 2.443 179.275 176.870 -0.064 0.000 1.076 245 L CA 2.139 56.891 54.840 -0.148 0.000 0.749 245 L CB -0.880 40.988 42.059 -0.318 0.000 0.893 245 L HN 0.479 nan 8.230 nan 0.000 0.432 246 C N -1.849 117.421 119.300 -0.050 0.000 2.489 246 C HA -0.094 4.366 4.460 0.001 0.000 0.279 246 C C 3.133 178.113 174.990 -0.016 0.000 1.266 246 C CA 1.024 60.025 59.018 -0.028 0.000 1.707 246 C CB -0.798 26.939 27.740 -0.005 0.000 2.059 246 C HN 0.717 nan 8.230 nan 0.000 0.481 247 S N 0.806 116.509 115.700 0.005 0.000 2.365 247 S HA -0.140 4.331 4.470 0.001 0.000 0.225 247 S C 1.707 176.327 174.600 0.033 0.000 1.039 247 S CA 1.778 59.990 58.200 0.021 0.000 1.033 247 S CB -0.322 62.901 63.200 0.038 0.000 0.887 247 S HN 0.506 nan 8.310 nan 0.000 0.447 248 I N 0.884 121.483 120.570 0.050 0.000 2.286 248 I HA -0.111 4.059 4.170 0.001 0.000 0.245 248 I C 2.364 178.539 176.117 0.096 0.000 1.104 248 I CA 1.063 62.425 61.300 0.103 0.000 1.397 248 I CB -0.977 37.079 38.000 0.092 0.000 1.072 248 I HN 0.327 nan 8.210 nan 0.000 0.417 249 L N 0.564 121.805 121.223 0.028 0.000 2.056 249 L HA -0.193 4.147 4.340 0.001 0.000 0.207 249 L C 2.549 179.395 176.870 -0.041 0.000 1.078 249 L CA 1.191 56.022 54.840 -0.014 0.000 0.749 249 L CB -0.451 41.522 42.059 -0.144 0.000 0.901 249 L HN 0.180 nan 8.230 nan 0.000 0.433 250 E N 0.018 120.187 120.200 -0.052 0.000 2.219 250 E HA -0.287 4.064 4.350 0.001 0.000 0.198 250 E C 1.839 178.406 176.600 -0.056 0.000 0.998 250 E CA 1.466 57.833 56.400 -0.056 0.000 0.818 250 E CB 0.173 29.850 29.700 -0.039 0.000 0.741 250 E HN 0.403 nan 8.360 nan 0.000 0.477 251 E N -1.988 118.183 120.200 -0.049 0.000 2.364 251 E HA 0.032 4.383 4.350 0.001 0.000 0.203 251 E C 0.844 177.274 176.600 -0.283 0.000 0.888 251 E CA 0.591 56.903 56.400 -0.147 0.000 0.989 251 E CB 0.273 29.903 29.700 -0.116 0.000 0.985 251 E HN 0.260 nan 8.360 nan 0.000 0.499 252 H N -1.405 117.679 119.070 0.024 0.000 3.230 252 H HA 0.304 4.861 4.556 0.001 0.000 0.259 252 H C 1.299 176.671 175.328 0.073 0.000 1.195 252 H CA 0.506 56.581 56.048 0.045 0.000 1.112 252 H CB 1.132 30.921 29.762 0.045 0.000 1.638 252 H HN 0.269 nan 8.280 nan 0.000 0.624 253 G N 1.066 109.954 108.800 0.147 0.000 2.479 253 G HA2 -0.258 3.703 3.960 0.001 0.000 0.220 253 G HA3 -0.258 3.703 3.960 0.001 0.000 0.220 253 G C 1.692 176.734 174.900 0.238 0.000 1.115 253 G CA 0.706 45.916 45.100 0.183 0.000 0.757 253 G HN 0.199 nan 8.290 nan 0.000 0.560 254 K N 0.084 120.578 120.400 0.157 0.000 2.352 254 K HA 0.100 4.420 4.320 0.001 0.000 0.194 254 K C 1.528 178.226 176.600 0.164 0.000 1.038 254 K CA 0.904 57.279 56.287 0.146 0.000 1.023 254 K CB 0.478 33.019 32.500 0.069 0.000 0.840 254 K HN 0.441 nan 8.250 nan 0.000 0.519 255 D N -0.764 119.751 120.400 0.192 0.000 2.479 255 D HA 0.025 4.665 4.640 0.001 0.000 0.216 255 D C 0.272 176.753 176.300 0.302 0.000 1.110 255 D CA -0.012 54.109 54.000 0.202 0.000 0.841 255 D CB 0.651 41.546 40.800 0.158 0.000 1.040 255 D HN 0.050 nan 8.370 nan 0.000 0.505 256 L N 1.206 122.597 121.223 0.280 0.000 2.334 256 L HA 0.302 4.642 4.340 0.001 0.000 0.273 256 L C 0.430 177.248 176.870 -0.087 0.000 1.013 256 L CA -0.891 54.052 54.840 0.170 0.000 0.816 256 L CB 2.533 44.628 42.059 0.060 0.000 1.278 256 L HN -0.104 nan 8.230 nan 0.000 0.431 257 E N 1.333 121.280 120.200 -0.422 0.000 2.373 257 E HA -0.013 4.338 4.350 0.001 0.000 0.267 257 E C 0.835 177.193 176.600 -0.404 0.000 1.032 257 E CA -0.253 55.617 56.400 -0.883 0.000 0.889 257 E CB 1.257 30.468 29.700 -0.816 0.000 0.984 257 E HN 0.476 nan 8.360 nan 0.000 0.425 258 I N 4.743 125.071 120.570 -0.402 0.000 2.147 258 I HA -0.371 3.799 4.170 0.001 0.000 0.245 258 I C 1.900 177.980 176.117 -0.062 0.000 1.059 258 I CA 1.705 62.895 61.300 -0.183 0.000 1.320 258 I CB -0.271 37.633 38.000 -0.161 0.000 1.021 258 I HN 0.617 nan 8.210 nan 0.000 0.415 259 M N -0.336 119.216 119.600 -0.080 0.000 2.117 259 M HA -0.217 4.263 4.480 0.001 0.000 0.262 259 M C 2.196 178.489 176.300 -0.012 0.000 1.065 259 M CA 1.628 56.914 55.300 -0.022 0.000 1.114 259 M CB -1.334 31.253 32.600 -0.022 0.000 1.361 259 M HN 0.422 nan 8.290 nan 0.000 0.408 260 Q N -0.205 119.566 119.800 -0.047 0.000 2.061 260 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 260 Q C 2.089 178.081 176.000 -0.014 0.000 0.984 260 Q CA 1.288 57.069 55.803 -0.036 0.000 0.846 260 Q CB -0.232 28.471 28.738 -0.059 0.000 0.902 260 Q HN 0.478 nan 8.270 nan 0.000 0.421 261 I N 1.041 121.611 120.570 0.000 0.000 2.099 261 I HA -0.288 3.882 4.170 0.001 0.000 0.239 261 I C 2.472 178.637 176.117 0.080 0.000 1.066 261 I CA 1.430 62.758 61.300 0.046 0.000 1.324 261 I CB -1.004 37.050 38.000 0.090 0.000 1.037 261 I HN 0.241 nan 8.210 nan 0.000 0.401 262 L N 0.457 121.744 121.223 0.107 0.000 2.127 262 L HA -0.212 4.129 4.340 0.001 0.000 0.211 262 L C 2.697 179.647 176.870 0.134 0.000 1.089 262 L CA 1.569 56.500 54.840 0.152 0.000 0.757 262 L CB -1.023 41.130 42.059 0.155 0.000 0.899 262 L HN 0.336 nan 8.230 nan 0.000 0.434 263 T N -0.841 113.764 114.554 0.086 0.000 2.708 263 T HA -0.157 4.193 4.350 0.001 0.000 0.266 263 T C 2.016 176.758 174.700 0.070 0.000 1.037 263 T CA 1.048 63.191 62.100 0.072 0.000 1.146 263 T CB -0.172 68.720 68.868 0.040 0.000 0.865 263 T HN 0.288 nan 8.240 nan 0.000 0.435 264 R N 0.446 120.975 120.500 0.047 0.000 2.105 264 R HA -0.068 4.273 4.340 0.001 0.000 0.239 264 R C 2.482 178.826 176.300 0.072 0.000 1.135 264 R CA 1.019 57.142 56.100 0.038 0.000 0.967 264 R CB -0.848 29.456 30.300 0.007 0.000 0.861 264 R HN 0.263 nan 8.270 nan 0.000 0.442 265 V N 1.708 121.682 119.914 0.101 0.000 2.261 265 V HA -0.263 3.857 4.120 0.001 0.000 0.246 265 V C 1.812 178.025 176.094 0.198 0.000 1.047 265 V CA 1.859 64.241 62.300 0.137 0.000 1.015 265 V CB -0.587 31.321 31.823 0.140 0.000 0.642 265 V HN 0.310 nan 8.190 nan 0.000 0.446 266 N N 0.343 119.166 118.700 0.206 0.000 2.037 266 N HA -0.222 4.518 4.740 0.001 0.000 0.196 266 N C 1.659 177.264 175.510 0.158 0.000 1.034 266 N CA 1.972 55.143 53.050 0.201 0.000 0.861 266 N CB -0.628 37.952 38.487 0.155 0.000 1.039 266 N HN 0.569 nan 8.380 nan 0.000 0.427 267 D N 0.119 120.585 120.400 0.110 0.000 2.104 267 D HA -0.129 4.511 4.640 0.001 0.000 0.194 267 D C 2.007 178.348 176.300 0.067 0.000 0.994 267 D CA 1.069 55.114 54.000 0.075 0.000 0.830 267 D CB -0.050 40.777 40.800 0.045 0.000 0.959 267 D HN 0.015 nan 8.370 nan 0.000 0.452 268 R N -0.094 120.451 120.500 0.075 0.000 2.083 268 R HA -0.097 4.243 4.340 0.001 0.000 0.237 268 R C 2.463 178.810 176.300 0.079 0.000 1.137 268 R CA 1.478 57.607 56.100 0.048 0.000 0.951 268 R CB -0.880 29.465 30.300 0.075 0.000 0.851 268 R HN 0.300 nan 8.270 nan 0.000 0.434 269 V N -0.682 119.348 119.914 0.193 0.000 2.548 269 V HA -0.004 4.116 4.120 0.001 0.000 0.249 269 V C 1.923 178.160 176.094 0.239 0.000 1.055 269 V CA 1.741 64.196 62.300 0.259 0.000 1.065 269 V CB -0.554 31.515 31.823 0.411 0.000 0.681 269 V HN 0.328 nan 8.190 nan 0.000 0.462 270 A N 0.757 123.725 122.820 0.246 0.000 1.873 270 A HA -0.276 4.044 4.320 0.001 0.000 0.218 270 A C 2.323 180.014 177.584 0.179 0.000 1.193 270 A CA 2.326 54.528 52.037 0.274 0.000 0.629 270 A CB -0.833 18.260 19.000 0.155 0.000 0.826 270 A HN 0.588 nan 8.150 nan 0.000 0.447 271 R N -1.215 119.285 120.500 -0.001 0.000 2.153 271 R HA -0.208 4.132 4.340 0.001 0.000 0.252 271 R C 2.138 178.270 176.300 -0.281 0.000 1.158 271 R CA 1.835 57.851 56.100 -0.140 0.000 0.975 271 R CB -0.553 29.609 30.300 -0.230 0.000 0.871 271 R HN 0.714 nan 8.270 nan 0.000 0.450 272 H N -1.047 117.732 119.070 -0.485 0.000 2.421 272 H HA -0.082 4.474 4.556 0.000 0.000 0.298 272 H C 0.488 175.386 175.328 -0.715 0.000 1.087 272 H CA 0.970 56.469 56.048 -0.914 0.000 1.330 272 H CB -0.073 28.453 29.762 -2.059 0.000 1.388 272 H HN 0.045 nan 8.280 nan 0.000 0.526 286 K N 2.958 123.198 120.400 -0.267 0.000 2.402 286 K HA 0.089 4.410 4.320 0.001 0.000 0.285 286 K C -0.318 175.942 176.600 -0.567 0.000 1.054 286 K CA 0.523 56.441 56.287 -0.615 0.000 1.001 286 K CB 0.617 32.926 32.500 -0.320 0.000 0.946 286 K HN 0.158 nan 8.250 nan 0.000 0.473 287 Q N 2.347 121.615 119.800 -0.887 0.000 2.399 287 Q HA 0.564 4.904 4.340 0.001 0.000 0.276 287 Q C -0.989 174.927 176.000 -0.141 0.000 1.098 287 Q CA -0.987 54.621 55.803 -0.326 0.000 0.827 287 Q CB 2.720 31.404 28.738 -0.090 0.000 1.386 287 Q HN 0.543 nan 8.270 nan 0.000 0.443 288 I N 1.090 121.666 120.570 0.010 0.000 2.752 288 I HA 0.385 4.556 4.170 0.001 0.000 0.295 288 I C -2.648 173.524 176.117 0.092 0.000 1.219 288 I CA -1.945 59.415 61.300 0.099 0.000 1.030 288 I CB 2.637 40.677 38.000 0.066 0.000 1.259 288 I HN 0.395 nan 8.210 nan 0.000 0.423 289 P HA 0.344 nan 4.420 nan 0.000 0.274 289 P C -1.425 175.928 177.300 0.088 0.000 1.246 289 P CA -0.425 62.705 63.100 0.049 0.000 0.795 289 P CB 0.452 32.201 31.700 0.082 0.000 1.006 290 C N -1.201 118.146 119.300 0.079 0.000 2.802 290 C HA 0.786 5.246 4.460 0.001 0.000 0.307 290 C C -0.601 174.460 174.990 0.119 0.000 1.222 290 C CA -0.879 58.192 59.018 0.089 0.000 1.580 290 C CB 0.974 28.745 27.740 0.052 0.000 2.119 290 C HN 0.317 nan 8.230 nan 0.000 0.479 291 V N 2.659 122.642 119.914 0.115 0.000 2.409 291 V HA 0.508 4.628 4.120 0.001 0.000 0.291 291 V C -0.167 176.003 176.094 0.128 0.000 1.020 291 V CA -0.288 62.090 62.300 0.129 0.000 0.848 291 V CB 1.350 33.243 31.823 0.116 0.000 0.990 291 V HN 0.827 nan 8.190 nan 0.000 0.430 292 V N 3.959 123.982 119.914 0.181 0.000 2.350 292 V HA 0.434 4.554 4.120 0.001 0.000 0.276 292 V C 0.359 176.600 176.094 0.246 0.000 1.028 292 V CA -0.058 62.359 62.300 0.195 0.000 0.860 292 V CB 1.554 33.491 31.823 0.190 0.000 0.990 292 V HN 0.854 nan 8.190 nan 0.000 0.453 293 S N 5.112 120.917 115.700 0.174 0.000 2.474 293 S HA 0.604 5.075 4.470 0.001 0.000 0.321 293 S C 0.109 174.811 174.600 0.172 0.000 1.080 293 S CA -0.624 57.675 58.200 0.164 0.000 1.106 293 S CB 0.885 64.154 63.200 0.114 0.000 0.984 293 S HN 0.664 nan 8.310 nan 0.000 0.464 294 M N 5.188 124.917 119.600 0.214 0.000 2.560 294 M HA 0.392 4.872 4.480 0.001 0.000 0.297 294 M C -0.292 176.134 176.300 0.209 0.000 1.201 294 M CA 0.068 55.492 55.300 0.206 0.000 0.973 294 M CB 0.234 32.984 32.600 0.250 0.000 1.401 294 M HN 0.488 nan 8.290 nan 0.000 0.497 295 L N 0.174 121.515 121.223 0.196 0.000 2.483 295 L HA 0.095 4.435 4.340 0.001 0.000 0.275 295 L C 1.372 178.359 176.870 0.195 0.000 1.220 295 L CA 0.358 55.348 54.840 0.250 0.000 0.833 295 L CB 0.530 42.741 42.059 0.253 0.000 1.102 295 L HN 0.419 nan 8.230 nan 0.000 0.490 296 T N -2.629 112.042 114.554 0.195 0.000 3.010 296 T HA 0.243 4.593 4.350 0.001 0.000 0.257 296 T C 0.449 175.056 174.700 -0.155 0.000 1.020 296 T CA -0.237 61.880 62.100 0.028 0.000 0.938 296 T CB 0.428 69.325 68.868 0.048 0.000 1.049 296 T HN 0.419 nan 8.240 nan 0.000 0.522 297 K N 0.852 121.037 120.400 -0.358 0.000 2.466 297 K HA 0.457 4.777 4.320 0.001 0.000 0.277 297 K C -1.047 175.442 176.600 -0.185 0.000 1.039 297 K CA -0.681 55.333 56.287 -0.456 0.000 0.904 297 K CB 1.769 33.669 32.500 -1.001 0.000 1.506 297 K HN 0.198 nan 8.250 nan 0.000 0.441 298 E N 0.927 121.087 120.200 -0.066 0.000 2.331 298 E HA 0.250 4.601 4.350 0.001 0.000 0.272 298 E C -0.758 175.894 176.600 0.086 0.000 1.036 298 E CA -0.666 55.742 56.400 0.014 0.000 0.864 298 E CB 0.851 30.601 29.700 0.083 0.000 1.035 298 E HN 0.119 nan 8.360 nan 0.000 0.408 299 L N 3.947 125.126 121.223 -0.074 0.000 2.319 299 L HA 0.360 4.700 4.340 0.001 0.000 0.281 299 L C -1.791 174.790 176.870 -0.482 0.000 1.005 299 L CA -0.398 54.377 54.840 -0.109 0.000 0.828 299 L CB 0.375 42.360 42.059 -0.123 0.000 1.227 299 L HN 0.420 nan 8.230 nan 0.000 0.415 300 Y N 4.104 124.271 120.300 -0.222 0.000 2.485 300 Y HA 0.417 4.968 4.550 0.001 0.000 0.345 300 Y C -0.090 175.642 175.900 -0.280 0.000 0.998 300 Y CA -0.418 57.520 58.100 -0.270 0.000 1.059 300 Y CB 1.622 40.034 38.460 -0.080 0.000 1.234 300 Y HN 0.428 nan 8.280 nan 0.000 0.461 301 F N 0.828 120.874 119.950 0.159 0.000 2.701 301 F HA 0.264 4.792 4.527 0.000 0.000 0.295 301 F C 0.271 176.078 175.800 0.012 0.000 1.165 301 F CA -0.445 57.573 58.000 0.030 0.000 1.399 301 F CB -0.658 38.313 39.000 -0.047 0.000 0.996 301 F HN 0.291 nan 8.300 nan 0.000 0.513 302 S N -2.403 113.406 115.700 0.183 0.000 2.776 302 S HA 0.726 5.196 4.470 0.001 0.000 0.292 302 S C -0.793 173.846 174.600 0.066 0.000 1.187 302 S CA -1.104 57.154 58.200 0.098 0.000 0.834 302 S CB 2.301 65.543 63.200 0.069 0.000 1.199 302 S HN 0.029 nan 8.310 nan 0.000 0.514 303 Q N 0.000 119.818 119.800 0.030 0.000 2.315 303 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 303 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 303 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481