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 1nfq_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGMGA SHVRAMVAEG AKVVFGDILD EEGKAMAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPMKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPMT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 G N 1.293 110.087 108.800 -0.010 0.000 4.773 3 G HA2 0.315 4.275 3.960 -0.000 0.000 0.269 3 G HA3 0.315 4.275 3.960 -0.000 0.000 0.269 3 G C 0.652 175.540 174.900 -0.020 0.000 0.992 3 G CA -0.419 44.671 45.100 -0.016 0.000 0.775 3 G HN 0.210 nan 8.290 nan 0.000 0.471 4 R N -0.102 120.388 120.500 -0.017 0.000 2.235 4 R HA 0.145 4.485 4.340 -0.000 0.000 0.213 4 R C 1.045 177.323 176.300 -0.037 0.000 1.059 4 R CA 0.532 56.620 56.100 -0.021 0.000 0.997 4 R CB 0.049 30.344 30.300 -0.008 0.000 0.884 4 R HN 0.373 nan 8.270 nan 0.000 0.462 5 L N 0.637 121.836 121.223 -0.040 0.000 3.014 5 L HA 0.178 4.518 4.340 -0.000 0.000 0.263 5 L C -0.023 176.813 176.870 -0.057 0.000 1.207 5 L CA -0.271 54.538 54.840 -0.052 0.000 1.017 5 L CB 0.855 42.886 42.059 -0.046 0.000 1.360 5 L HN -0.108 nan 8.230 nan 0.000 0.560 6 T N 0.918 115.442 114.554 -0.051 0.000 2.871 6 T HA 0.218 4.567 4.350 -0.000 0.000 0.296 6 T C 1.265 175.925 174.700 -0.067 0.000 0.998 6 T CA 1.343 63.413 62.100 -0.050 0.000 1.162 6 T CB 0.803 69.649 68.868 -0.037 0.000 0.947 6 T HN 0.649 nan 8.240 nan 0.000 0.536 7 G N 2.686 111.449 108.800 -0.060 0.000 2.176 7 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 7 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 7 G C 0.135 174.966 174.900 -0.115 0.000 0.979 7 G CA -0.241 44.816 45.100 -0.072 0.000 0.641 7 G HN 0.579 nan 8.290 nan 0.000 0.530 8 K N 0.444 120.794 120.400 -0.084 0.000 2.130 8 K HA 0.669 4.989 4.320 -0.000 0.000 0.268 8 K C -0.056 176.629 176.600 0.142 0.000 0.983 8 K CA -0.544 55.743 56.287 -0.000 0.000 0.893 8 K CB 2.367 34.847 32.500 -0.032 0.000 1.066 8 K HN 0.139 nan 8.250 nan 0.000 0.450 9 V N 1.723 121.877 119.914 0.400 0.000 2.448 9 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 9 V C -0.230 175.907 176.094 0.072 0.000 1.025 9 V CA -0.937 61.427 62.300 0.107 0.000 0.859 9 V CB 1.501 33.365 31.823 0.069 0.000 0.988 9 V HN 0.870 nan 8.190 nan 0.000 0.431 10 A N 4.630 127.470 122.820 0.033 0.000 2.374 10 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 10 A C -1.392 176.248 177.584 0.093 0.000 1.094 10 A CA -0.626 51.444 52.037 0.056 0.000 0.765 10 A CB 1.706 20.731 19.000 0.041 0.000 1.268 10 A HN 0.818 nan 8.150 nan 0.000 0.438 11 L N 2.361 123.648 121.223 0.107 0.000 2.325 11 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 11 L C -1.254 175.713 176.870 0.162 0.000 1.004 11 L CA -0.355 54.572 54.840 0.144 0.000 0.823 11 L CB 1.645 43.798 42.059 0.157 0.000 1.236 11 L HN 0.396 nan 8.230 nan 0.000 0.415 12 V N 4.120 124.143 119.914 0.182 0.000 2.444 12 V HA 0.583 4.703 4.120 -0.000 0.000 0.294 12 V C 0.045 176.242 176.094 0.172 0.000 1.022 12 V CA -0.446 61.968 62.300 0.189 0.000 0.850 12 V CB 1.747 33.689 31.823 0.199 0.000 0.992 12 V HN 0.909 nan 8.190 nan 0.000 0.426 13 S N 2.928 118.721 115.700 0.156 0.000 2.585 13 S HA 0.632 5.102 4.470 -0.000 0.000 0.277 13 S C 0.940 175.605 174.600 0.107 0.000 1.241 13 S CA 0.228 58.469 58.200 0.069 0.000 1.041 13 S CB 1.373 64.632 63.200 0.099 0.000 0.987 13 S HN 2.290 nan 8.310 nan 0.000 0.512 14 G N 1.541 110.389 108.800 0.080 0.000 2.295 14 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.287 14 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.287 14 G C 0.628 175.610 174.900 0.138 0.000 1.055 14 G CA -0.025 45.139 45.100 0.108 0.000 0.922 14 G HN 1.562 nan 8.290 nan 0.000 0.503 15 G N -1.048 107.885 108.800 0.223 0.000 3.284 15 G HA2 0.511 4.471 3.960 -0.000 0.000 0.236 15 G HA3 0.511 4.471 3.960 -0.000 0.000 0.236 15 G C 1.404 176.429 174.900 0.209 0.000 1.158 15 G CA 1.267 46.489 45.100 0.204 0.000 0.774 15 G HN 1.328 nan 8.290 nan 0.000 0.545 16 A N 0.596 123.571 122.820 0.259 0.000 2.067 16 A HA 0.382 4.702 4.320 -0.000 0.000 0.217 16 A C 1.501 179.118 177.584 0.055 0.000 1.156 16 A CA 0.987 53.139 52.037 0.193 0.000 0.683 16 A CB -0.035 19.065 19.000 0.166 0.000 0.808 16 A HN 0.562 nan 8.150 nan 0.000 0.455 17 R N -4.581 115.938 120.500 0.031 0.000 2.829 17 R HA 0.530 4.870 4.340 -0.000 0.000 0.267 17 R C 0.646 176.928 176.300 -0.030 0.000 1.051 17 R CA -0.302 55.794 56.100 -0.007 0.000 0.927 17 R CB -0.357 29.949 30.300 0.010 0.000 1.292 17 R HN 1.113 nan 8.270 nan 0.000 0.445 18 G N 0.742 109.520 108.800 -0.037 0.000 2.582 18 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.288 18 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.288 18 G C 0.688 175.513 174.900 -0.124 0.000 1.247 18 G CA 0.655 45.724 45.100 -0.052 0.000 0.972 18 G HN 0.640 nan 8.290 nan 0.000 0.557 19 M N 0.794 120.299 119.600 -0.159 0.000 2.159 19 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 19 M C 2.877 178.758 176.300 -0.698 0.000 1.063 19 M CA 2.287 57.361 55.300 -0.376 0.000 1.110 19 M CB -0.809 31.639 32.600 -0.254 0.000 1.374 19 M HN 0.746 nan 8.290 nan 0.000 0.411 20 G N 0.058 108.655 108.800 -0.338 0.000 2.446 20 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 20 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 20 G C 1.585 176.375 174.900 -0.184 0.000 1.168 20 G CA 1.117 46.103 45.100 -0.190 0.000 0.771 20 G HN 0.552 nan 8.290 nan 0.000 0.551 21 A N 0.449 123.167 122.820 -0.170 0.000 1.902 21 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 21 A C 2.649 180.123 177.584 -0.182 0.000 1.181 21 A CA 2.356 54.282 52.037 -0.184 0.000 0.623 21 A CB -0.874 18.046 19.000 -0.134 0.000 0.818 21 A HN 0.454 nan 8.150 nan 0.000 0.443 22 S N -1.147 114.435 115.700 -0.197 0.000 2.382 22 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 22 S C 2.034 176.613 174.600 -0.034 0.000 1.027 22 S CA 1.628 59.749 58.200 -0.131 0.000 0.991 22 S CB -0.575 62.541 63.200 -0.140 0.000 0.823 22 S HN 0.713 nan 8.310 nan 0.000 0.469 23 H N 0.676 119.720 119.070 -0.043 0.000 2.353 23 H HA 0.040 4.596 4.556 -0.000 0.000 0.300 23 H C 2.353 177.646 175.328 -0.059 0.000 1.090 23 H CA 1.429 57.456 56.048 -0.035 0.000 1.327 23 H CB -1.056 28.698 29.762 -0.014 0.000 1.383 23 H HN 0.284 nan 8.280 nan 0.000 0.508 24 V N 1.233 121.152 119.914 0.007 0.000 2.255 24 V HA -0.267 3.852 4.120 -0.000 0.000 0.247 24 V C 2.580 178.619 176.094 -0.093 0.000 1.051 24 V CA 1.922 64.163 62.300 -0.098 0.000 1.018 24 V CB -0.389 31.222 31.823 -0.354 0.000 0.641 24 V HN 0.322 nan 8.190 nan 0.000 0.445 25 R N -0.013 120.426 120.500 -0.101 0.000 2.081 25 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 25 R C 2.442 178.723 176.300 -0.031 0.000 1.131 25 R CA 1.520 57.578 56.100 -0.071 0.000 0.960 25 R CB -0.645 29.613 30.300 -0.069 0.000 0.856 25 R HN 0.544 nan 8.270 nan 0.000 0.436 26 A N 0.862 123.679 122.820 -0.004 0.000 1.902 26 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 26 A C 2.146 179.730 177.584 -0.001 0.000 1.181 26 A CA 1.372 53.415 52.037 0.010 0.000 0.623 26 A CB -0.373 18.652 19.000 0.043 0.000 0.818 26 A HN 0.200 nan 8.150 nan 0.000 0.443 27 M N -0.954 118.644 119.600 -0.003 0.000 2.254 27 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 27 M C 2.049 178.331 176.300 -0.029 0.000 1.066 27 M CA 0.971 56.261 55.300 -0.016 0.000 1.123 27 M CB -0.264 32.329 32.600 -0.012 0.000 1.388 27 M HN 0.255 nan 8.290 nan 0.000 0.425 28 V N 0.438 120.332 119.914 -0.033 0.000 2.358 28 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 28 V C 2.568 178.645 176.094 -0.029 0.000 1.047 28 V CA 1.923 64.199 62.300 -0.039 0.000 1.035 28 V CB -1.021 30.780 31.823 -0.036 0.000 0.658 28 V HN 0.505 nan 8.190 nan 0.000 0.452 29 A N -0.797 122.010 122.820 -0.022 0.000 2.070 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 29 A C 1.919 179.494 177.584 -0.015 0.000 1.159 29 A CA 1.310 53.338 52.037 -0.015 0.000 0.656 29 A CB -0.248 18.746 19.000 -0.011 0.000 0.800 29 A HN 0.503 nan 8.150 nan 0.000 0.453 30 E N -1.342 118.846 120.200 -0.019 0.000 2.444 30 E HA 0.252 4.602 4.350 -0.000 0.000 0.191 30 E C 1.033 177.617 176.600 -0.027 0.000 1.041 30 E CA 0.546 56.935 56.400 -0.019 0.000 0.883 30 E CB -0.001 29.689 29.700 -0.018 0.000 1.024 30 E HN 0.736 nan 8.360 nan 0.000 0.470 31 G N 0.923 109.704 108.800 -0.031 0.000 2.157 31 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.239 31 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.239 31 G C 0.457 175.323 174.900 -0.057 0.000 0.982 31 G CA 0.150 45.227 45.100 -0.039 0.000 0.650 31 G HN 0.476 nan 8.290 nan 0.000 0.527 32 A N -0.192 122.589 122.820 -0.065 0.000 2.279 32 A HA 0.765 5.085 4.320 -0.000 0.000 0.303 32 A C 0.268 177.757 177.584 -0.159 0.000 1.108 32 A CA -0.371 51.613 52.037 -0.089 0.000 0.830 32 A CB 0.791 19.754 19.000 -0.061 0.000 1.106 32 A HN 0.130 nan 8.150 nan 0.000 0.493 33 K N 0.948 121.186 120.400 -0.270 0.000 2.213 33 K HA 0.544 4.864 4.320 -0.000 0.000 0.270 33 K C -1.128 175.211 176.600 -0.435 0.000 1.002 33 K CA -0.308 55.618 56.287 -0.602 0.000 0.868 33 K CB 1.500 33.279 32.500 -1.200 0.000 1.093 33 K HN 0.368 nan 8.250 nan 0.000 0.454 34 V N 2.754 122.513 119.914 -0.259 0.000 2.540 34 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 34 V C -0.293 175.966 176.094 0.275 0.000 1.035 34 V CA -1.088 61.230 62.300 0.030 0.000 0.873 34 V CB 2.145 34.016 31.823 0.081 0.000 0.992 34 V HN 0.369 nan 8.190 nan 0.000 0.428 35 V N 5.872 125.963 119.914 0.294 0.000 2.357 35 V HA 0.562 4.682 4.120 -0.000 0.000 0.284 35 V C -0.490 175.769 176.094 0.276 0.000 1.018 35 V CA -0.429 62.041 62.300 0.283 0.000 0.841 35 V CB 0.984 32.924 31.823 0.196 0.000 0.991 35 V HN 0.777 nan 8.190 nan 0.000 0.437 36 F N 2.504 122.502 119.950 0.081 0.000 2.520 36 F HA 0.990 5.517 4.527 -0.000 0.000 0.322 36 F C 0.295 176.084 175.800 -0.019 0.000 1.103 36 F CA -0.770 57.270 58.000 0.066 0.000 0.926 36 F CB 1.861 40.939 39.000 0.129 0.000 1.154 36 F HN 0.558 nan 8.300 nan 0.000 0.453 37 G N 1.232 110.002 108.800 -0.050 0.000 2.537 37 G HA2 0.585 4.545 3.960 -0.000 0.000 0.308 37 G HA3 0.585 4.545 3.960 -0.000 0.000 0.308 37 G C -2.171 172.712 174.900 -0.029 0.000 1.237 37 G CA -0.477 44.449 45.100 -0.291 0.000 0.968 37 G HN 0.832 nan 8.290 nan 0.000 0.481 38 D N -1.105 119.286 120.400 -0.015 0.000 2.879 38 D HA 0.103 4.743 4.640 -0.000 0.000 0.346 38 D C 0.446 176.842 176.300 0.161 0.000 1.390 38 D CA -0.332 53.748 54.000 0.134 0.000 0.838 38 D CB 1.314 42.306 40.800 0.321 0.000 1.416 38 D HN 0.455 nan 8.370 nan 0.000 0.493 39 I N -0.917 119.770 120.570 0.196 0.000 4.154 39 I HA 0.361 4.531 4.170 -0.000 0.000 0.334 39 I C 0.094 176.356 176.117 0.241 0.000 1.371 39 I CA -0.152 61.319 61.300 0.286 0.000 1.110 39 I CB 0.414 38.516 38.000 0.171 0.000 1.085 39 I HN -0.016 nan 8.210 nan 0.000 0.398 40 L N 2.865 124.207 121.223 0.198 0.000 2.449 40 L HA 0.300 4.640 4.340 -0.000 0.000 0.255 40 L C 0.509 177.409 176.870 0.050 0.000 1.167 40 L CA -0.314 54.585 54.840 0.098 0.000 1.090 40 L CB 0.167 42.264 42.059 0.063 0.000 1.385 40 L HN 0.084 nan 8.230 nan 0.000 0.411 41 D N 1.147 121.591 120.400 0.073 0.000 2.149 41 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 41 D C 1.632 177.835 176.300 -0.162 0.000 0.990 41 D CA 1.464 55.467 54.000 0.006 0.000 0.839 41 D CB 0.326 41.149 40.800 0.038 0.000 0.948 41 D HN 0.499 nan 8.370 nan 0.000 0.460 42 E N 1.267 121.409 120.200 -0.096 0.000 2.023 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 42 E C 2.092 178.615 176.600 -0.128 0.000 1.003 42 E CA 1.080 57.425 56.400 -0.092 0.000 0.809 42 E CB -0.461 29.207 29.700 -0.052 0.000 0.755 42 E HN 0.306 nan 8.360 nan 0.000 0.449 43 E N 0.273 120.404 120.200 -0.114 0.000 2.110 43 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 43 E C 2.135 178.630 176.600 -0.175 0.000 0.988 43 E CA 1.258 57.597 56.400 -0.101 0.000 0.804 43 E CB -0.588 29.082 29.700 -0.050 0.000 0.745 43 E HN 0.378 nan 8.360 nan 0.000 0.458 44 G N 1.131 109.686 108.800 -0.408 0.000 2.433 44 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.216 44 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.216 44 G C 1.387 175.873 174.900 -0.690 0.000 1.186 44 G CA 0.786 45.360 45.100 -0.877 0.000 0.779 44 G HN 0.141 nan 8.290 nan 0.000 0.543 45 K N 0.582 120.629 120.400 -0.588 0.000 2.148 45 K HA 0.083 4.403 4.320 -0.000 0.000 0.204 45 K C 2.934 179.491 176.600 -0.072 0.000 1.050 45 K CA 0.739 56.903 56.287 -0.205 0.000 0.942 45 K CB -0.163 32.273 32.500 -0.107 0.000 0.724 45 K HN 0.278 nan 8.250 nan 0.000 0.446 46 A N 2.302 125.072 122.820 -0.084 0.000 1.851 46 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 46 A C 2.207 179.798 177.584 0.011 0.000 1.195 46 A CA 2.062 54.081 52.037 -0.030 0.000 0.622 46 A CB -0.623 18.354 19.000 -0.039 0.000 0.831 46 A HN 0.454 nan 8.150 nan 0.000 0.444 47 M N -1.558 118.060 119.600 0.031 0.000 2.562 47 M HA 0.290 4.770 4.480 -0.000 0.000 0.257 47 M C 1.842 178.235 176.300 0.156 0.000 1.099 47 M CA 1.297 56.631 55.300 0.056 0.000 1.099 47 M CB -0.244 32.353 32.600 -0.005 0.000 1.427 47 M HN 0.231 nan 8.290 nan 0.000 0.489 48 A N 1.052 124.028 122.820 0.261 0.000 2.014 48 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 48 A C 2.432 180.122 177.584 0.178 0.000 1.163 48 A CA 1.406 53.647 52.037 0.341 0.000 0.652 48 A CB -0.722 18.442 19.000 0.273 0.000 0.808 48 A HN 0.663 nan 8.150 nan 0.000 0.449 49 A N 1.056 123.940 122.820 0.106 0.000 1.873 49 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 49 A C 1.808 179.429 177.584 0.062 0.000 1.186 49 A CA 1.441 53.520 52.037 0.069 0.000 0.616 49 A CB -0.555 18.469 19.000 0.040 0.000 0.823 49 A HN 0.735 nan 8.150 nan 0.000 0.442 50 E N -0.453 119.779 120.200 0.053 0.000 2.463 50 E HA 0.194 4.544 4.350 -0.000 0.000 0.191 50 E C 0.664 177.289 176.600 0.042 0.000 1.083 50 E CA 0.262 56.684 56.400 0.036 0.000 0.872 50 E CB -0.147 29.563 29.700 0.018 0.000 0.966 50 E HN 0.585 nan 8.360 nan 0.000 0.491 51 L N -0.783 120.484 121.223 0.073 0.000 3.360 51 L HA 0.345 4.685 4.340 -0.000 0.000 0.303 51 L C 1.992 178.933 176.870 0.118 0.000 1.218 51 L CA 0.212 55.100 54.840 0.082 0.000 1.059 51 L CB 0.280 42.391 42.059 0.086 0.000 1.468 51 L HN 0.169 nan 8.230 nan 0.000 0.614 52 A N 1.214 124.104 122.820 0.117 0.000 1.941 52 A HA -0.370 3.949 4.320 -0.000 0.000 0.233 52 A C 1.782 179.447 177.584 0.135 0.000 1.649 52 A CA 2.881 54.990 52.037 0.120 0.000 0.726 52 A CB -0.667 18.382 19.000 0.082 0.000 0.843 52 A HN 0.500 nan 8.150 nan 0.000 0.511 53 D N -1.127 119.341 120.400 0.113 0.000 2.183 53 D HA 0.138 4.777 4.640 -0.000 0.000 0.203 53 D C 1.792 178.190 176.300 0.163 0.000 0.969 53 D CA 1.428 55.502 54.000 0.122 0.000 0.842 53 D CB -0.172 40.678 40.800 0.082 0.000 0.957 53 D HN 0.576 nan 8.370 nan 0.000 0.484 54 A N -0.162 122.736 122.820 0.129 0.000 2.390 54 A HA 0.581 4.901 4.320 -0.000 0.000 0.232 54 A C 0.670 178.306 177.584 0.087 0.000 1.233 54 A CA 0.156 52.236 52.037 0.070 0.000 0.907 54 A CB 0.584 19.585 19.000 0.002 0.000 0.967 54 A HN 0.163 nan 8.150 nan 0.000 0.512 55 A N -0.093 122.879 122.820 0.253 0.000 2.556 55 A HA 0.821 5.140 4.320 -0.000 0.000 0.294 55 A C -0.987 176.860 177.584 0.438 0.000 1.091 55 A CA -0.726 51.534 52.037 0.372 0.000 0.704 55 A CB 1.273 20.498 19.000 0.374 0.000 1.300 55 A HN 0.105 nan 8.150 nan 0.000 0.406 56 R N 0.362 121.114 120.500 0.420 0.000 2.575 56 R HA 0.368 4.707 4.340 -0.000 0.000 0.293 56 R C -1.973 174.240 176.300 -0.144 0.000 0.983 56 R CA -0.400 55.800 56.100 0.167 0.000 0.887 56 R CB 1.786 32.147 30.300 0.102 0.000 1.184 56 R HN 0.787 nan 8.270 nan 0.000 0.445 57 Y N 2.648 122.687 120.300 -0.435 0.000 2.361 57 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 57 Y C -0.403 175.263 175.900 -0.391 0.000 1.101 57 Y CA -0.610 57.001 58.100 -0.816 0.000 1.137 57 Y CB 1.284 39.317 38.460 -0.713 0.000 1.207 57 Y HN 0.352 nan 8.280 nan 0.000 0.463 58 V N 3.073 122.184 119.914 -1.339 0.000 2.971 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 58 V C -1.010 174.451 176.094 -1.054 0.000 1.130 58 V CA -1.003 60.772 62.300 -0.875 0.000 0.964 58 V CB 1.598 33.138 31.823 -0.471 0.000 1.029 58 V HN 0.978 nan 8.190 nan 0.000 0.427 59 H N 3.510 122.201 119.070 -0.632 0.000 2.767 59 H HA 0.609 5.164 4.556 -0.000 0.000 0.316 59 H C -1.448 173.673 175.328 -0.345 0.000 1.059 59 H CA -0.273 55.545 56.048 -0.384 0.000 1.461 59 H CB 1.509 31.172 29.762 -0.165 0.000 1.475 59 H HN 0.706 nan 8.280 nan 0.000 0.531 60 L N 6.742 127.575 121.223 -0.651 0.000 2.541 60 L HA 0.202 4.542 4.340 -0.000 0.000 0.266 60 L C -1.477 175.035 176.870 -0.598 0.000 0.966 60 L CA -0.580 53.870 54.840 -0.650 0.000 0.871 60 L CB 1.680 43.360 42.059 -0.631 0.000 1.232 60 L HN 0.636 nan 8.230 nan 0.000 0.408 61 D N 3.862 123.925 120.400 -0.560 0.000 2.396 61 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 61 D C 1.352 177.474 176.300 -0.297 0.000 1.121 61 D CA -0.081 53.717 54.000 -0.335 0.000 0.853 61 D CB 1.748 42.408 40.800 -0.232 0.000 1.043 61 D HN 0.527 nan 8.370 nan 0.000 0.500 62 V N 2.363 122.135 119.914 -0.236 0.000 2.944 62 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 62 V C 1.688 177.948 176.094 0.278 0.000 1.125 62 V CA 2.165 64.453 62.300 -0.019 0.000 1.145 62 V CB -1.595 30.347 31.823 0.197 0.000 0.725 62 V HN 0.651 nan 8.190 nan 0.000 0.510 63 T N -3.588 111.033 114.554 0.112 0.000 3.081 63 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 63 T C 0.806 175.577 174.700 0.119 0.000 1.100 63 T CA 0.032 62.209 62.100 0.130 0.000 1.038 63 T CB -0.108 68.803 68.868 0.072 0.000 0.962 63 T HN 0.519 nan 8.240 nan 0.000 0.516 64 Q N 2.107 121.960 119.800 0.089 0.000 2.431 64 Q HA 0.287 4.627 4.340 -0.000 0.000 0.249 64 Q C -1.944 174.148 176.000 0.153 0.000 1.025 64 Q CA -2.638 53.207 55.803 0.070 0.000 0.835 64 Q CB 1.928 30.656 28.738 -0.016 0.000 1.207 64 Q HN 0.228 nan 8.270 nan 0.000 0.490 65 P HA -0.208 nan 4.420 nan 0.000 0.217 65 P C 0.865 178.251 177.300 0.142 0.000 1.148 65 P CA 1.363 64.576 63.100 0.188 0.000 0.828 65 P CB 0.356 32.104 31.700 0.079 0.000 0.783 66 A N 0.276 123.139 122.820 0.072 0.000 1.933 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 66 A C 2.361 179.955 177.584 0.017 0.000 1.175 66 A CA 1.435 53.493 52.037 0.036 0.000 0.628 66 A CB -1.247 17.762 19.000 0.015 0.000 0.814 66 A HN 0.218 nan 8.150 nan 0.000 0.444 67 Q N -1.913 117.874 119.800 -0.022 0.000 2.167 67 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 67 Q C 1.899 177.826 176.000 -0.122 0.000 0.970 67 Q CA 1.310 57.040 55.803 -0.122 0.000 0.855 67 Q CB -0.205 28.389 28.738 -0.240 0.000 0.911 67 Q HN 0.881 nan 8.270 nan 0.000 0.438 68 W N 1.529 122.779 121.300 -0.084 0.000 2.358 68 W HA -0.153 4.507 4.660 -0.000 0.000 0.303 68 W C 2.411 178.885 176.519 -0.075 0.000 1.208 68 W CA 1.043 58.340 57.345 -0.081 0.000 1.274 68 W CB 0.075 29.488 29.460 -0.078 0.000 1.138 68 W HN 0.059 nan 8.180 nan 0.000 0.515 69 K N 0.352 120.857 120.400 0.175 0.000 2.057 69 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 69 K C 2.111 178.730 176.600 0.032 0.000 1.049 69 K CA 1.600 57.935 56.287 0.080 0.000 0.931 69 K CB -0.366 32.160 32.500 0.042 0.000 0.714 69 K HN 0.085 nan 8.250 nan 0.000 0.440 70 A N 1.011 123.831 122.820 -0.000 0.000 1.902 70 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 70 A C 2.316 179.867 177.584 -0.055 0.000 1.181 70 A CA 1.802 53.816 52.037 -0.039 0.000 0.623 70 A CB -0.766 18.196 19.000 -0.064 0.000 0.818 70 A HN 0.482 nan 8.150 nan 0.000 0.443 71 A N -0.581 122.199 122.820 -0.066 0.000 1.902 71 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 71 A C 2.227 179.809 177.584 -0.004 0.000 1.181 71 A CA 1.813 53.803 52.037 -0.079 0.000 0.623 71 A CB -0.892 18.027 19.000 -0.135 0.000 0.818 71 A HN 0.386 nan 8.150 nan 0.000 0.443 72 V N 0.601 120.544 119.914 0.049 0.000 2.358 72 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 72 V C 2.128 178.227 176.094 0.009 0.000 1.047 72 V CA 2.209 64.538 62.300 0.048 0.000 1.035 72 V CB -0.805 31.053 31.823 0.058 0.000 0.658 72 V HN 0.486 nan 8.190 nan 0.000 0.452 73 D N -0.020 120.376 120.400 -0.006 0.000 2.144 73 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 73 D C 2.278 178.552 176.300 -0.043 0.000 0.984 73 D CA 1.819 55.805 54.000 -0.024 0.000 0.834 73 D CB -0.399 40.384 40.800 -0.028 0.000 0.955 73 D HN 0.397 nan 8.370 nan 0.000 0.465 74 T N 0.768 115.290 114.554 -0.054 0.000 2.708 74 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 74 T C 2.033 176.681 174.700 -0.086 0.000 1.037 74 T CA 1.663 63.711 62.100 -0.087 0.000 1.146 74 T CB -0.335 68.474 68.868 -0.098 0.000 0.865 74 T HN 0.207 nan 8.240 nan 0.000 0.435 75 A N 0.993 123.810 122.820 -0.004 0.000 1.865 75 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 75 A C 2.616 180.238 177.584 0.062 0.000 1.191 75 A CA 1.622 53.718 52.037 0.098 0.000 0.623 75 A CB -1.126 17.946 19.000 0.119 0.000 0.826 75 A HN 0.345 nan 8.150 nan 0.000 0.444 76 V N 0.560 120.481 119.914 0.010 0.000 2.295 76 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 76 V C 3.027 179.109 176.094 -0.019 0.000 1.049 76 V CA 2.552 64.851 62.300 -0.003 0.000 1.024 76 V CB -1.394 30.419 31.823 -0.017 0.000 0.648 76 V HN 0.866 nan 8.190 nan 0.000 0.447 77 T N -1.474 113.047 114.554 -0.054 0.000 2.896 77 T HA 0.011 4.360 4.350 -0.000 0.000 0.263 77 T C 1.881 176.505 174.700 -0.128 0.000 1.050 77 T CA 1.250 63.306 62.100 -0.072 0.000 1.140 77 T CB -0.288 68.536 68.868 -0.073 0.000 0.877 77 T HN 0.424 nan 8.240 nan 0.000 0.457 78 A N 0.446 123.121 122.820 -0.241 0.000 1.930 78 A HA 0.357 4.676 4.320 -0.000 0.000 0.215 78 A C 1.685 178.947 177.584 -0.537 0.000 1.176 78 A CA 0.631 52.376 52.037 -0.486 0.000 0.632 78 A CB -0.615 17.907 19.000 -0.797 0.000 0.819 78 A HN 0.607 nan 8.150 nan 0.000 0.445 79 F N -2.165 117.791 119.950 0.010 0.000 2.706 79 F HA 0.390 4.917 4.527 -0.000 0.000 0.313 79 F C 1.709 177.525 175.800 0.027 0.000 1.096 79 F CA 0.410 58.424 58.000 0.024 0.000 1.219 79 F CB 0.969 39.989 39.000 0.034 0.000 1.051 79 F HN 0.363 nan 8.300 nan 0.000 0.568 80 G N 0.729 109.613 108.800 0.140 0.000 2.195 80 G HA2 0.025 3.985 3.960 -0.000 0.000 0.246 80 G HA3 0.025 3.985 3.960 -0.000 0.000 0.246 80 G C 0.403 175.343 174.900 0.067 0.000 0.984 80 G CA -0.205 44.953 45.100 0.096 0.000 0.633 80 G HN 0.939 nan 8.290 nan 0.000 0.525 81 G N -1.584 107.239 108.800 0.039 0.000 2.321 81 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 81 G HA3 0.617 4.577 3.960 -0.000 0.000 0.296 81 G C -2.223 172.528 174.900 -0.248 0.000 1.287 81 G CA 0.070 45.104 45.100 -0.111 0.000 0.846 81 G HN 1.435 nan 8.290 nan 0.000 0.508 82 L N 0.224 121.158 121.223 -0.481 0.000 2.516 82 L HA 0.701 5.040 4.340 -0.000 0.000 0.267 82 L C 0.138 176.693 176.870 -0.524 0.000 0.957 82 L CA -0.651 53.955 54.840 -0.390 0.000 0.860 82 L CB 1.606 43.582 42.059 -0.138 0.000 1.265 82 L HN 0.755 nan 8.230 nan 0.000 0.403 83 H N 3.648 122.726 119.070 0.012 0.000 3.017 83 H HA 0.446 5.002 4.556 -0.000 0.000 0.255 83 H C -0.453 174.865 175.328 -0.016 0.000 0.990 83 H CA 0.246 56.290 56.048 -0.007 0.000 1.205 83 H CB 1.293 31.046 29.762 -0.015 0.000 1.460 83 H HN 0.255 nan 8.280 nan 0.000 0.478 84 V N 2.424 122.383 119.914 0.075 0.000 2.709 84 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 84 V C -1.009 175.106 176.094 0.034 0.000 1.062 84 V CA -0.891 61.432 62.300 0.039 0.000 0.901 84 V CB 2.961 34.802 31.823 0.030 0.000 1.003 84 V HN 0.034 nan 8.190 nan 0.000 0.425 85 L N 5.731 126.968 121.223 0.023 0.000 2.381 85 L HA 0.774 5.114 4.340 -0.000 0.000 0.274 85 L C -0.887 176.009 176.870 0.043 0.000 0.988 85 L CA -0.178 54.692 54.840 0.050 0.000 0.824 85 L CB 2.029 44.103 42.059 0.024 0.000 1.263 85 L HN 0.425 nan 8.230 nan 0.000 0.410 86 V N 5.122 125.086 119.914 0.083 0.000 2.284 86 V HA 0.404 4.523 4.120 -0.000 0.000 0.274 86 V C 0.035 176.206 176.094 0.129 0.000 1.023 86 V CA -0.661 61.681 62.300 0.070 0.000 0.808 86 V CB 0.884 32.744 31.823 0.062 0.000 1.035 86 V HN 0.708 nan 8.190 nan 0.000 0.445 87 N N 4.549 123.314 118.700 0.107 0.000 2.671 87 N HA 0.044 4.784 4.740 -0.000 0.000 0.274 87 N C 1.023 176.611 175.510 0.130 0.000 1.188 87 N CA 0.203 53.342 53.050 0.148 0.000 1.065 87 N CB 0.294 38.835 38.487 0.091 0.000 1.415 87 N HN 0.697 nan 8.380 nan 0.000 0.511 88 N N 1.015 119.810 118.700 0.160 0.000 2.414 88 N HA -0.003 4.736 4.740 -0.000 0.000 0.177 88 N C 0.147 175.737 175.510 0.134 0.000 1.062 88 N CA -0.107 53.034 53.050 0.152 0.000 0.890 88 N CB 0.408 39.017 38.487 0.203 0.000 1.070 88 N HN 0.295 nan 8.380 nan 0.000 0.454 89 A N 0.476 123.378 122.820 0.137 0.000 2.565 89 A HA 0.482 4.802 4.320 -0.000 0.000 0.237 89 A C 0.554 178.210 177.584 0.120 0.000 1.053 89 A CA 0.766 52.873 52.037 0.116 0.000 0.755 89 A CB -0.223 18.835 19.000 0.096 0.000 0.980 89 A HN 0.452 nan 8.150 nan 0.000 0.506 90 G N 0.387 109.258 108.800 0.119 0.000 2.489 90 G HA2 0.564 4.524 3.960 -0.000 0.000 0.291 90 G HA3 0.564 4.524 3.960 -0.000 0.000 0.291 90 G C -0.834 174.157 174.900 0.152 0.000 1.487 90 G CA -0.128 45.055 45.100 0.139 0.000 0.795 90 G HN 1.567 nan 8.290 nan 0.000 0.513 91 I N -2.094 118.583 120.570 0.179 0.000 3.108 91 I HA 0.954 5.124 4.170 -0.000 0.000 0.312 91 I C -1.560 174.686 176.117 0.214 0.000 1.095 91 I CA -1.547 59.851 61.300 0.163 0.000 1.000 91 I CB 2.452 40.525 38.000 0.122 0.000 1.229 91 I HN 0.615 nan 8.210 nan 0.000 0.454 92 L N 3.744 125.039 121.223 0.121 0.000 2.438 92 L HA 0.626 4.966 4.340 -0.000 0.000 0.270 92 L C -1.633 175.273 176.870 0.059 0.000 0.972 92 L CA -0.000 54.849 54.840 0.015 0.000 0.831 92 L CB 1.587 43.553 42.059 -0.154 0.000 1.273 92 L HN 0.945 nan 8.230 nan 0.000 0.405 93 N N 4.728 123.494 118.700 0.109 0.000 2.284 93 N HA 0.756 5.496 4.740 -0.000 0.000 0.289 93 N C -0.993 174.623 175.510 0.177 0.000 1.179 93 N CA -0.744 52.398 53.050 0.154 0.000 0.774 93 N CB 1.672 40.294 38.487 0.224 0.000 1.548 93 N HN 0.684 nan 8.380 nan 0.000 0.473 94 I N -4.033 116.634 120.570 0.162 0.000 3.206 94 I HA 1.026 5.196 4.170 -0.000 0.000 0.313 94 I C -0.168 176.042 176.117 0.155 0.000 1.103 94 I CA -1.240 60.111 61.300 0.086 0.000 0.985 94 I CB 2.155 40.179 38.000 0.040 0.000 1.240 94 I HN 0.818 nan 8.210 nan 0.000 0.464 95 G N 0.948 109.762 108.800 0.023 0.000 2.343 95 G HA2 0.355 4.315 3.960 -0.000 0.000 0.298 95 G HA3 0.355 4.315 3.960 -0.000 0.000 0.298 95 G C -0.702 174.231 174.900 0.055 0.000 1.644 95 G CA -0.274 44.903 45.100 0.127 0.000 0.958 95 G HN 1.060 nan 8.290 nan 0.000 0.702 96 T N -0.468 114.160 114.554 0.123 0.000 2.766 96 T HA 0.456 4.805 4.350 -0.000 0.000 0.295 96 T C 1.951 176.759 174.700 0.180 0.000 1.024 96 T CA 0.020 62.215 62.100 0.158 0.000 1.018 96 T CB 0.744 69.676 68.868 0.107 0.000 1.002 96 T HN 0.554 nan 8.240 nan 0.000 0.532 97 I N 0.550 121.182 120.570 0.104 0.000 2.208 97 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 97 I C 2.670 178.803 176.117 0.027 0.000 1.097 97 I CA 1.680 62.953 61.300 -0.045 0.000 1.363 97 I CB -0.511 37.385 38.000 -0.174 0.000 1.051 97 I HN 0.723 nan 8.210 nan 0.000 0.413 98 E N 1.014 121.237 120.200 0.040 0.000 2.028 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 98 E C 1.038 177.677 176.600 0.067 0.000 0.988 98 E CA 1.427 57.849 56.400 0.036 0.000 0.799 98 E CB -0.198 29.518 29.700 0.026 0.000 0.755 98 E HN 0.585 nan 8.360 nan 0.000 0.447 99 D N -0.625 119.834 120.400 0.097 0.000 2.706 99 D HA -0.047 4.593 4.640 -0.000 0.000 0.236 99 D C -0.849 175.559 176.300 0.181 0.000 1.231 99 D CA -0.440 53.623 54.000 0.105 0.000 0.828 99 D CB -0.582 40.264 40.800 0.078 0.000 1.015 99 D HN 0.074 nan 8.370 nan 0.000 0.484 100 Y N 1.610 121.942 120.300 0.053 0.000 2.385 100 Y HA 0.542 5.092 4.550 -0.000 0.000 0.341 100 Y C -0.118 175.826 175.900 0.073 0.000 0.965 100 Y CA -1.805 56.347 58.100 0.088 0.000 1.180 100 Y CB 0.758 39.302 38.460 0.141 0.000 1.139 100 Y HN 0.170 nan 8.280 nan 0.000 0.502 101 A N 6.622 129.320 122.820 -0.204 0.000 2.511 101 A HA 0.141 4.461 4.320 -0.000 0.000 0.242 101 A C 0.949 178.389 177.584 -0.239 0.000 1.069 101 A CA -0.161 51.766 52.037 -0.183 0.000 0.763 101 A CB 0.131 19.052 19.000 -0.132 0.000 1.001 101 A HN 1.094 nan 8.150 nan 0.000 0.498 102 L N 2.184 123.351 121.223 -0.093 0.000 2.191 102 L HA -0.179 4.160 4.340 -0.000 0.000 0.212 102 L C 2.768 179.671 176.870 0.055 0.000 1.103 102 L CA 1.836 56.670 54.840 -0.010 0.000 0.769 102 L CB -0.726 41.330 42.059 -0.004 0.000 0.908 102 L HN 1.017 nan 8.230 nan 0.000 0.438 103 T N -3.714 110.833 114.554 -0.011 0.000 2.857 103 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 103 T C 1.565 176.257 174.700 -0.014 0.000 1.048 103 T CA 0.841 62.944 62.100 0.006 0.000 1.139 103 T CB -0.176 68.687 68.868 -0.008 0.000 0.874 103 T HN 0.382 nan 8.240 nan 0.000 0.455 104 E N 0.087 120.221 120.200 -0.111 0.000 2.106 104 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 104 E C 1.891 178.464 176.600 -0.044 0.000 0.984 104 E CA 0.870 57.191 56.400 -0.133 0.000 0.806 104 E CB -0.248 29.262 29.700 -0.318 0.000 0.750 104 E HN 0.664 nan 8.360 nan 0.000 0.458 105 W N 1.963 123.100 121.300 -0.271 0.000 2.355 105 W HA -0.216 4.443 4.660 -0.000 0.000 0.309 105 W C 1.714 178.269 176.519 0.061 0.000 1.206 105 W CA 1.225 58.581 57.345 0.018 0.000 1.284 105 W CB -0.072 29.422 29.460 0.057 0.000 1.145 105 W HN 0.054 nan 8.180 nan 0.000 0.502 106 Q N 0.724 120.591 119.800 0.111 0.000 2.119 106 Q HA -0.204 4.135 4.340 -0.000 0.000 0.201 106 Q C 2.191 178.165 176.000 -0.043 0.000 0.972 106 Q CA 1.766 57.574 55.803 0.009 0.000 0.847 106 Q CB -0.600 28.199 28.738 0.101 0.000 0.903 106 Q HN 0.214 nan 8.270 nan 0.000 0.433 107 R N 0.902 121.399 120.500 -0.006 0.000 2.073 107 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 107 R C 2.096 178.395 176.300 -0.002 0.000 1.134 107 R CA 1.278 57.381 56.100 0.006 0.000 0.952 107 R CB -0.897 29.415 30.300 0.021 0.000 0.850 107 R HN 0.331 nan 8.270 nan 0.000 0.433 108 I N -0.246 120.319 120.570 -0.008 0.000 2.394 108 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 108 I C 1.308 177.377 176.117 -0.080 0.000 1.136 108 I CA 0.793 62.096 61.300 0.006 0.000 1.425 108 I CB 0.057 38.106 38.000 0.082 0.000 1.079 108 I HN 0.198 nan 8.210 nan 0.000 0.425 109 L N 0.565 121.667 121.223 -0.203 0.000 2.056 109 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 109 L C 2.018 178.836 176.870 -0.087 0.000 1.078 109 L CA 1.737 56.442 54.840 -0.225 0.000 0.749 109 L CB -0.825 41.025 42.059 -0.347 0.000 0.901 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 D N -1.043 119.329 120.400 -0.046 0.000 2.097 110 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 110 D C 2.299 178.626 176.300 0.045 0.000 0.989 110 D CA 1.470 55.477 54.000 0.012 0.000 0.827 110 D CB -0.223 40.591 40.800 0.023 0.000 0.966 110 D HN 0.148 nan 8.370 nan 0.000 0.456 111 V N 1.352 121.292 119.914 0.044 0.000 2.273 111 V HA -0.163 3.957 4.120 -0.000 0.000 0.242 111 V C 1.900 178.041 176.094 0.079 0.000 1.035 111 V CA 1.482 63.826 62.300 0.073 0.000 1.013 111 V CB -0.566 31.300 31.823 0.072 0.000 0.652 111 V HN 0.049 nan 8.190 nan 0.000 0.452 112 N N -0.198 118.534 118.700 0.053 0.000 2.309 112 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 112 N C 1.322 176.842 175.510 0.017 0.000 1.018 112 N CA 1.053 54.126 53.050 0.038 0.000 0.876 112 N CB -0.079 38.418 38.487 0.017 0.000 0.972 112 N HN 0.398 nan 8.380 nan 0.000 0.434 113 L N -0.745 120.481 121.223 0.006 0.000 2.590 113 L HA 0.231 4.571 4.340 -0.000 0.000 0.181 113 L C 1.779 178.681 176.870 0.052 0.000 1.134 113 L CA 1.316 56.158 54.840 0.004 0.000 0.850 113 L CB -0.903 41.129 42.059 -0.046 0.000 1.172 113 L HN -0.096 nan 8.230 nan 0.000 0.498 114 T N 0.009 114.596 114.554 0.056 0.000 2.788 114 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 114 T C 1.638 176.428 174.700 0.151 0.000 1.044 114 T CA 1.277 63.447 62.100 0.118 0.000 1.139 114 T CB -0.797 68.126 68.868 0.092 0.000 0.867 114 T HN 0.562 nan 8.240 nan 0.000 0.454 115 G N 0.996 109.883 108.800 0.146 0.000 2.440 115 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 115 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 115 G C 1.680 176.684 174.900 0.175 0.000 1.154 115 G CA 0.870 46.108 45.100 0.229 0.000 0.767 115 G HN 0.443 nan 8.290 nan 0.000 0.552 116 V N 0.200 120.184 119.914 0.116 0.000 2.358 116 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 116 V C 2.310 178.387 176.094 -0.028 0.000 1.047 116 V CA 1.626 63.954 62.300 0.047 0.000 1.035 116 V CB -0.569 31.288 31.823 0.057 0.000 0.658 116 V HN 0.358 nan 8.190 nan 0.000 0.452 117 F N 0.496 120.372 119.950 -0.123 0.000 2.134 117 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 117 F C 2.036 177.682 175.800 -0.256 0.000 1.097 117 F CA 1.482 59.392 58.000 -0.151 0.000 1.264 117 F CB -0.368 38.576 39.000 -0.093 0.000 1.001 117 F HN 0.022 nan 8.300 nan 0.000 0.479 118 L N -0.365 120.635 121.223 -0.373 0.000 2.083 118 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 118 L C 2.759 178.925 176.870 -1.173 0.000 1.083 118 L CA 1.334 55.790 54.840 -0.640 0.000 0.752 118 L CB -1.616 40.240 42.059 -0.338 0.000 0.899 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 G N 0.299 108.192 108.800 -1.511 0.000 2.418 119 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 119 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 119 G C 1.591 175.937 174.900 -0.923 0.000 1.158 119 G CA 0.580 44.439 45.100 -2.067 0.000 0.771 119 G HN 0.278 nan 8.290 nan 0.000 0.545 120 I N 0.089 120.295 120.570 -0.607 0.000 2.252 120 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 120 I C 3.027 178.900 176.117 -0.406 0.000 1.102 120 I CA 0.870 61.939 61.300 -0.385 0.000 1.385 120 I CB -0.198 37.652 38.000 -0.250 0.000 1.064 120 I HN 0.088 nan 8.210 nan 0.000 0.414 121 R N 0.813 120.975 120.500 -0.564 0.000 2.096 121 R HA -0.122 4.217 4.340 -0.000 0.000 0.235 121 R C 2.401 178.503 176.300 -0.331 0.000 1.127 121 R CA 1.466 57.282 56.100 -0.472 0.000 0.968 121 R CB -0.444 29.498 30.300 -0.597 0.000 0.861 121 R HN 0.360 nan 8.270 nan 0.000 0.440 122 A N 0.791 123.384 122.820 -0.378 0.000 2.014 122 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 122 A C 2.171 179.672 177.584 -0.139 0.000 1.163 122 A CA 1.455 53.360 52.037 -0.221 0.000 0.652 122 A CB -0.208 18.684 19.000 -0.181 0.000 0.808 122 A HN 0.266 nan 8.150 nan 0.000 0.449 123 V N -1.795 118.018 119.914 -0.170 0.000 3.590 123 V HA 0.027 4.147 4.120 -0.000 0.000 0.265 123 V C 2.046 178.085 176.094 -0.091 0.000 1.239 123 V CA 0.933 63.173 62.300 -0.099 0.000 1.117 123 V CB -0.782 30.993 31.823 -0.081 0.000 0.818 123 V HN 0.446 nan 8.190 nan 0.000 0.451 124 V N -0.737 119.110 119.914 -0.112 0.000 2.407 124 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 124 V C 2.516 178.573 176.094 -0.061 0.000 1.055 124 V CA 2.515 64.765 62.300 -0.084 0.000 1.049 124 V CB -1.176 30.591 31.823 -0.093 0.000 0.662 124 V HN 0.595 nan 8.190 nan 0.000 0.455 125 K N 1.576 121.938 120.400 -0.062 0.000 1.991 125 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 125 K C 0.338 176.916 176.600 -0.037 0.000 1.049 125 K CA 2.186 58.446 56.287 -0.045 0.000 0.932 125 K CB -1.298 31.176 32.500 -0.043 0.000 0.717 125 K HN 0.529 nan 8.250 nan 0.000 0.441 126 P HA -0.171 nan 4.420 nan 0.000 0.217 126 P C 1.400 178.676 177.300 -0.040 0.000 1.150 126 P CA 1.613 64.688 63.100 -0.042 0.000 0.832 126 P CB -0.079 31.589 31.700 -0.054 0.000 0.787 127 M N -0.465 119.111 119.600 -0.040 0.000 2.132 127 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 127 M C 2.268 178.565 176.300 -0.005 0.000 1.065 127 M CA 1.817 57.105 55.300 -0.020 0.000 1.122 127 M CB -0.581 32.005 32.600 -0.024 0.000 1.365 127 M HN -0.106 nan 8.290 nan 0.000 0.411 128 K N 0.210 120.601 120.400 -0.015 0.000 2.148 128 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 128 K C 1.743 178.342 176.600 -0.001 0.000 1.050 128 K CA 1.172 57.454 56.287 -0.009 0.000 0.942 128 K CB -0.048 32.442 32.500 -0.016 0.000 0.724 128 K HN 0.461 nan 8.250 nan 0.000 0.446 129 E N 0.374 120.572 120.200 -0.003 0.000 2.072 129 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 129 E C 1.913 178.523 176.600 0.017 0.000 0.982 129 E CA 0.847 57.249 56.400 0.003 0.000 0.803 129 E CB -0.023 29.677 29.700 -0.001 0.000 0.755 129 E HN 0.265 nan 8.360 nan 0.000 0.453 130 A N 0.502 123.338 122.820 0.026 0.000 2.119 130 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 130 A C 1.994 179.611 177.584 0.055 0.000 1.153 130 A CA 1.156 53.229 52.037 0.060 0.000 0.692 130 A CB -0.623 18.440 19.000 0.104 0.000 0.799 130 A HN 0.384 nan 8.150 nan 0.000 0.458 131 G N -1.541 107.280 108.800 0.034 0.000 2.189 131 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 131 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 131 G C 0.337 175.253 174.900 0.026 0.000 0.975 131 G CA 0.803 45.918 45.100 0.025 0.000 0.644 131 G HN 0.897 nan 8.290 nan 0.000 0.537 132 R N -0.575 119.951 120.500 0.044 0.000 2.626 132 R HA 0.609 4.949 4.340 -0.000 0.000 0.274 132 R C -0.275 176.060 176.300 0.058 0.000 1.031 132 R CA 0.065 56.187 56.100 0.036 0.000 0.898 132 R CB 1.392 31.705 30.300 0.022 0.000 1.222 132 R HN 1.014 nan 8.270 nan 0.000 0.455 133 G N 0.213 109.030 108.800 0.029 0.000 2.547 133 G HA2 0.405 4.365 3.960 -0.000 0.000 0.291 133 G HA3 0.405 4.365 3.960 -0.000 0.000 0.291 133 G C -1.853 173.045 174.900 -0.003 0.000 1.471 133 G CA -0.387 44.731 45.100 0.030 0.000 0.798 133 G HN 0.410 nan 8.290 nan 0.000 0.504 134 S N -0.165 115.530 115.700 -0.008 0.000 2.736 134 S HA 0.652 5.122 4.470 -0.000 0.000 0.285 134 S C -0.796 173.783 174.600 -0.035 0.000 1.163 134 S CA -0.626 57.551 58.200 -0.037 0.000 1.025 134 S CB 0.498 63.659 63.200 -0.064 0.000 1.030 134 S HN 0.551 nan 8.310 nan 0.000 0.486 135 I N 5.502 126.048 120.570 -0.039 0.000 2.354 135 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 135 I C -0.669 175.424 176.117 -0.041 0.000 0.989 135 I CA -0.682 60.596 61.300 -0.036 0.000 1.188 135 I CB 1.624 39.601 38.000 -0.038 0.000 1.342 135 I HN 0.550 nan 8.210 nan 0.000 0.457 136 I N 6.317 126.863 120.570 -0.040 0.000 2.382 136 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 136 I C -0.569 175.531 176.117 -0.029 0.000 1.007 136 I CA -0.574 60.695 61.300 -0.053 0.000 1.142 136 I CB 0.908 38.855 38.000 -0.089 0.000 1.289 136 I HN 0.490 nan 8.210 nan 0.000 0.453 137 N N 7.198 125.882 118.700 -0.027 0.000 2.426 137 N HA 0.369 5.109 4.740 -0.000 0.000 0.275 137 N C -0.475 174.999 175.510 -0.060 0.000 1.019 137 N CA -0.476 52.559 53.050 -0.026 0.000 0.941 137 N CB 2.108 40.580 38.487 -0.025 0.000 1.123 137 N HN 0.384 nan 8.380 nan 0.000 0.486 138 I N 1.347 121.894 120.570 -0.039 0.000 2.308 138 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 138 I C 1.315 177.359 176.117 -0.121 0.000 1.078 138 I CA 0.194 61.460 61.300 -0.058 0.000 1.292 138 I CB -0.035 37.984 38.000 0.031 0.000 1.423 138 I HN 0.401 nan 8.210 nan 0.000 0.493 139 S N 5.099 120.630 115.700 -0.282 0.000 3.574 139 S HA 0.737 5.207 4.470 -0.000 0.000 0.212 139 S C 0.268 174.715 174.600 -0.255 0.000 1.056 139 S CA 0.381 58.368 58.200 -0.355 0.000 1.501 139 S CB 0.874 63.667 63.200 -0.677 0.000 0.931 139 S HN 0.812 nan 8.310 nan 0.000 0.630 140 S N -0.825 114.739 115.700 -0.226 0.000 2.656 140 S HA 0.230 4.699 4.470 -0.000 0.000 0.265 140 S C 0.606 175.269 174.600 0.105 0.000 1.110 140 S CA -0.190 58.007 58.200 -0.006 0.000 0.821 140 S CB -0.335 62.911 63.200 0.076 0.000 1.099 140 S HN 0.998 nan 8.310 nan 0.000 0.471 141 I N -1.796 118.814 120.570 0.067 0.000 3.001 141 I HA 0.168 4.337 4.170 -0.000 0.000 0.268 141 I C 1.361 177.490 176.117 0.020 0.000 1.267 141 I CA 1.099 62.395 61.300 -0.006 0.000 1.472 141 I CB -0.650 37.258 38.000 -0.154 0.000 1.089 141 I HN 0.604 nan 8.210 nan 0.000 0.468 142 E N 1.924 122.185 120.200 0.102 0.000 2.511 142 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 142 E C 1.952 178.647 176.600 0.158 0.000 1.066 142 E CA 0.742 57.255 56.400 0.187 0.000 0.871 142 E CB 0.030 29.919 29.700 0.315 0.000 0.863 142 E HN 0.654 nan 8.360 nan 0.000 0.520 143 G N -0.749 108.027 108.800 -0.040 0.000 3.233 143 G HA2 0.127 4.087 3.960 -0.000 0.000 0.234 143 G HA3 0.127 4.087 3.960 -0.000 0.000 0.234 143 G C 0.920 175.182 174.900 -1.064 0.000 1.137 143 G CA -0.088 44.777 45.100 -0.390 0.000 0.763 143 G HN 0.159 nan 8.290 nan 0.000 0.549 144 L N -1.123 119.798 121.223 -0.502 0.000 2.730 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.236 144 L C 0.960 177.857 176.870 0.044 0.000 1.061 144 L CA 0.318 54.923 54.840 -0.390 0.000 0.898 144 L CB 0.505 42.410 42.059 -0.256 0.000 1.270 144 L HN 0.180 nan 8.230 nan 0.000 0.500 145 A N -0.409 122.538 122.820 0.212 0.000 2.593 145 A HA 0.739 5.059 4.320 -0.000 0.000 0.290 145 A C -0.568 177.197 177.584 0.302 0.000 1.126 145 A CA 0.003 52.202 52.037 0.271 0.000 0.695 145 A CB 0.830 19.898 19.000 0.113 0.000 1.290 145 A HN 0.025 nan 8.150 nan 0.000 0.414 146 G N -0.775 108.142 108.800 0.195 0.000 2.502 146 G HA2 0.590 4.550 3.960 -0.000 0.000 0.305 146 G HA3 0.590 4.550 3.960 -0.000 0.000 0.305 146 G C -0.575 174.406 174.900 0.134 0.000 1.190 146 G CA -0.142 45.049 45.100 0.152 0.000 0.933 146 G HN 0.859 nan 8.290 nan 0.000 0.503 147 T N -0.560 114.057 114.554 0.106 0.000 2.956 147 T HA 0.351 4.700 4.350 -0.000 0.000 0.312 147 T C -0.158 174.539 174.700 -0.004 0.000 1.151 147 T CA -0.399 61.750 62.100 0.082 0.000 1.024 147 T CB 1.889 70.830 68.868 0.122 0.000 1.140 147 T HN 0.394 nan 8.240 nan 0.000 0.473 148 V N 2.368 122.281 119.914 -0.002 0.000 2.763 148 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 148 V C 1.287 177.300 176.094 -0.135 0.000 1.059 148 V CA 0.805 63.084 62.300 -0.034 0.000 1.138 148 V CB 0.437 32.268 31.823 0.014 0.000 0.940 148 V HN 1.410 nan 8.190 nan 0.000 0.489 149 A N 2.925 125.597 122.820 -0.247 0.000 2.799 149 A HA -0.255 4.064 4.320 -0.000 0.000 0.287 149 A C 0.846 178.183 177.584 -0.411 0.000 1.484 149 A CA 0.924 52.783 52.037 -0.297 0.000 0.813 149 A CB -1.854 17.103 19.000 -0.071 0.000 1.009 149 A HN 1.157 nan 8.150 nan 0.000 0.545 150 C N -0.129 118.809 119.300 -0.603 0.000 2.887 150 C HA 0.421 4.880 4.460 -0.000 0.000 0.240 150 C C 1.641 176.488 174.990 -0.240 0.000 1.872 150 C CA -0.046 58.807 59.018 -0.274 0.000 1.626 150 C CB -1.289 26.424 27.740 -0.044 0.000 3.115 150 C HN 0.674 nan 8.230 nan 0.000 0.488 151 H N -0.110 118.930 119.070 -0.049 0.000 2.353 151 H HA -0.040 4.515 4.556 -0.000 0.000 0.300 151 H C 2.281 177.752 175.328 0.239 0.000 1.090 151 H CA 1.813 57.897 56.048 0.060 0.000 1.327 151 H CB -0.550 29.206 29.762 -0.010 0.000 1.383 151 H HN 0.607 nan 8.280 nan 0.000 0.508 152 G N 0.040 109.029 108.800 0.314 0.000 2.404 152 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 152 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 152 G C 1.728 176.739 174.900 0.186 0.000 1.174 152 G CA 0.579 45.868 45.100 0.315 0.000 0.780 152 G HN 0.371 nan 8.290 nan 0.000 0.537 153 Y N 1.883 122.239 120.300 0.092 0.000 2.145 153 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 153 Y C 3.178 179.147 175.900 0.114 0.000 1.145 153 Y CA 2.132 60.285 58.100 0.088 0.000 1.148 153 Y CB -0.488 38.026 38.460 0.090 0.000 0.981 153 Y HN 0.194 nan 8.280 nan 0.000 0.507 154 T N 0.415 115.094 114.554 0.210 0.000 2.708 154 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 154 T C 2.113 176.935 174.700 0.204 0.000 1.037 154 T CA 1.502 63.726 62.100 0.206 0.000 1.146 154 T CB -0.803 68.184 68.868 0.198 0.000 0.865 154 T HN 0.474 nan 8.240 nan 0.000 0.435 155 A N 1.760 124.668 122.820 0.147 0.000 1.883 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 155 A C 2.644 180.270 177.584 0.070 0.000 1.186 155 A CA 2.457 54.562 52.037 0.115 0.000 0.624 155 A CB -1.323 17.768 19.000 0.151 0.000 0.822 155 A HN 0.647 nan 8.150 nan 0.000 0.444 156 T N -2.789 111.753 114.554 -0.021 0.000 2.857 156 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 156 T C 1.773 176.439 174.700 -0.055 0.000 1.048 156 T CA 1.344 63.407 62.100 -0.063 0.000 1.139 156 T CB -0.163 68.642 68.868 -0.105 0.000 0.874 156 T HN 0.254 nan 8.240 nan 0.000 0.455 157 K N 0.402 120.740 120.400 -0.103 0.000 2.148 157 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 157 K C 1.797 178.385 176.600 -0.020 0.000 1.050 157 K CA 0.658 56.862 56.287 -0.138 0.000 0.942 157 K CB -0.679 31.654 32.500 -0.277 0.000 0.724 157 K HN 0.436 nan 8.250 nan 0.000 0.446 158 F N 1.168 121.093 119.950 -0.041 0.000 2.206 158 F HA -0.087 4.439 4.527 -0.000 0.000 0.298 158 F C 2.337 178.137 175.800 -0.000 0.000 1.090 158 F CA 1.078 59.082 58.000 0.006 0.000 1.323 158 F CB -0.377 38.633 39.000 0.016 0.000 1.028 158 F HN -0.014 nan 8.300 nan 0.000 0.492 159 A N -0.455 122.463 122.820 0.163 0.000 1.902 159 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 159 A C 2.315 179.915 177.584 0.026 0.000 1.181 159 A CA 1.813 53.893 52.037 0.072 0.000 0.623 159 A CB -1.215 17.800 19.000 0.025 0.000 0.818 159 A HN 0.164 nan 8.150 nan 0.000 0.443 160 V N 0.182 120.097 119.914 0.002 0.000 2.407 160 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 160 V C 2.648 178.738 176.094 -0.007 0.000 1.055 160 V CA 2.238 64.529 62.300 -0.015 0.000 1.049 160 V CB -0.815 30.977 31.823 -0.052 0.000 0.662 160 V HN 0.689 nan 8.190 nan 0.000 0.455 161 R N 0.254 120.754 120.500 0.001 0.000 2.081 161 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 161 R C 2.295 178.613 176.300 0.030 0.000 1.131 161 R CA 1.825 57.946 56.100 0.035 0.000 0.960 161 R CB -0.641 29.669 30.300 0.018 0.000 0.856 161 R HN 0.520 nan 8.270 nan 0.000 0.436 162 G N 1.081 109.900 108.800 0.032 0.000 2.394 162 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 162 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 162 G C 1.302 176.212 174.900 0.016 0.000 1.165 162 G CA 0.382 45.500 45.100 0.030 0.000 0.784 162 G HN 0.299 nan 8.290 nan 0.000 0.535 163 L N 1.220 122.449 121.223 0.011 0.000 2.127 163 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 163 L C 2.827 179.713 176.870 0.025 0.000 1.089 163 L CA 2.247 57.093 54.840 0.010 0.000 0.757 163 L CB -0.829 41.238 42.059 0.013 0.000 0.899 163 L HN 0.165 nan 8.230 nan 0.000 0.434 164 T N -0.528 114.040 114.554 0.024 0.000 2.746 164 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 164 T C 1.857 176.572 174.700 0.024 0.000 1.039 164 T CA 1.758 63.874 62.100 0.027 0.000 1.142 164 T CB -0.094 68.797 68.868 0.038 0.000 0.866 164 T HN 0.401 nan 8.240 nan 0.000 0.444 165 K N 1.278 121.690 120.400 0.020 0.000 2.031 165 K HA -0.043 4.276 4.320 -0.000 0.000 0.205 165 K C 2.868 179.472 176.600 0.007 0.000 1.049 165 K CA 1.552 57.845 56.287 0.011 0.000 0.939 165 K CB -0.230 32.273 32.500 0.006 0.000 0.717 165 K HN 0.400 nan 8.250 nan 0.000 0.438 166 S N 1.020 116.726 115.700 0.009 0.000 2.368 166 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 166 S C 2.270 176.879 174.600 0.016 0.000 1.030 166 S CA 1.772 59.978 58.200 0.009 0.000 0.999 166 S CB -0.986 62.217 63.200 0.005 0.000 0.844 166 S HN 0.424 nan 8.310 nan 0.000 0.459 167 T N -0.038 114.531 114.554 0.025 0.000 2.904 167 T HA 0.271 4.621 4.350 -0.000 0.000 0.267 167 T C 1.991 176.696 174.700 0.008 0.000 1.059 167 T CA 0.894 63.010 62.100 0.027 0.000 1.137 167 T CB -0.749 68.142 68.868 0.037 0.000 0.879 167 T HN 0.546 nan 8.240 nan 0.000 0.467 168 A N 1.785 124.608 122.820 0.005 0.000 1.898 168 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 168 A C 2.420 179.997 177.584 -0.012 0.000 1.181 168 A CA 1.186 53.220 52.037 -0.005 0.000 0.620 168 A CB -0.857 18.141 19.000 -0.004 0.000 0.819 168 A HN 0.538 nan 8.150 nan 0.000 0.442 169 L N -1.018 120.200 121.223 -0.008 0.000 2.056 169 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 169 L C 2.650 179.516 176.870 -0.007 0.000 1.078 169 L CA 1.814 56.648 54.840 -0.010 0.000 0.749 169 L CB -0.481 41.573 42.059 -0.007 0.000 0.901 169 L HN 0.586 nan 8.230 nan 0.000 0.433 170 E N 0.634 120.834 120.200 -0.001 0.000 2.072 170 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 170 E C 2.234 178.832 176.600 -0.003 0.000 0.982 170 E CA 0.830 57.231 56.400 0.001 0.000 0.803 170 E CB 0.093 29.798 29.700 0.010 0.000 0.755 170 E HN 0.454 nan 8.360 nan 0.000 0.453 171 L N -0.213 121.006 121.223 -0.007 0.000 2.446 171 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 171 L C 2.401 179.264 176.870 -0.012 0.000 1.116 171 L CA 0.346 55.179 54.840 -0.012 0.000 0.844 171 L CB -0.241 41.808 42.059 -0.017 0.000 0.970 171 L HN 0.250 nan 8.230 nan 0.000 0.457 172 G N 1.856 110.647 108.800 -0.015 0.000 2.529 172 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.219 172 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.219 172 G C -0.591 174.303 174.900 -0.010 0.000 1.177 172 G CA 0.842 45.931 45.100 -0.018 0.000 0.773 172 G HN 0.316 nan 8.290 nan 0.000 0.573 173 P HA 0.013 nan 4.420 nan 0.000 0.221 173 P C 1.678 178.979 177.300 0.001 0.000 1.145 173 P CA 1.204 64.304 63.100 -0.000 0.000 0.795 173 P CB 0.094 31.794 31.700 0.000 0.000 0.775 174 S N -1.946 113.753 115.700 -0.002 0.000 2.575 174 S HA 0.308 4.778 4.470 -0.000 0.000 0.215 174 S C 1.480 176.081 174.600 0.001 0.000 0.966 174 S CA 0.516 58.715 58.200 -0.001 0.000 0.911 174 S CB -0.457 62.740 63.200 -0.006 0.000 0.780 174 S HN 0.317 nan 8.310 nan 0.000 0.514 175 G N 1.681 110.481 108.800 0.001 0.000 2.136 175 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 175 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 175 G C -0.036 174.863 174.900 -0.003 0.000 0.989 175 G CA -0.177 44.925 45.100 0.002 0.000 0.682 175 G HN 0.514 nan 8.290 nan 0.000 0.522 176 I N 0.673 121.238 120.570 -0.009 0.000 2.336 176 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 176 I C 0.752 176.856 176.117 -0.021 0.000 0.991 176 I CA -0.823 60.469 61.300 -0.014 0.000 1.227 176 I CB 1.246 39.236 38.000 -0.017 0.000 1.366 176 I HN 0.001 nan 8.210 nan 0.000 0.466 177 R N 4.966 125.450 120.500 -0.026 0.000 2.474 177 R HA 0.743 5.083 4.340 -0.000 0.000 0.295 177 R C -1.245 175.038 176.300 -0.028 0.000 0.980 177 R CA -0.821 55.260 56.100 -0.031 0.000 0.934 177 R CB 2.229 32.503 30.300 -0.042 0.000 1.101 177 R HN 0.330 nan 8.270 nan 0.000 0.469 178 V N 3.183 123.088 119.914 -0.015 0.000 2.525 178 V HA 0.398 4.518 4.120 -0.000 0.000 0.299 178 V C -0.584 175.524 176.094 0.024 0.000 1.034 178 V CA -0.933 61.363 62.300 -0.006 0.000 0.863 178 V CB 1.663 33.484 31.823 -0.003 0.000 0.999 178 V HN 0.786 nan 8.190 nan 0.000 0.423 179 N N 1.873 120.590 118.700 0.029 0.000 2.357 179 N HA 0.623 5.362 4.740 -0.000 0.000 0.284 179 N C -0.881 174.682 175.510 0.089 0.000 1.236 179 N CA -0.517 52.596 53.050 0.105 0.000 0.774 179 N CB 2.608 41.169 38.487 0.123 0.000 1.534 179 N HN 0.736 nan 8.380 nan 0.000 0.478 180 S N 0.014 115.818 115.700 0.174 0.000 2.503 180 S HA 0.675 5.145 4.470 -0.000 0.000 0.301 180 S C -0.297 174.398 174.600 0.157 0.000 1.087 180 S CA -0.754 57.499 58.200 0.089 0.000 1.042 180 S CB 1.168 64.409 63.200 0.068 0.000 1.043 180 S HN 0.420 nan 8.310 nan 0.000 0.489 181 I N 2.322 122.873 120.570 -0.031 0.000 2.377 181 I HA 0.336 4.505 4.170 -0.000 0.000 0.293 181 I C -0.908 175.110 176.117 -0.165 0.000 0.987 181 I CA -0.720 60.605 61.300 0.042 0.000 1.185 181 I CB 1.425 39.428 38.000 0.004 0.000 1.341 181 I HN 0.749 nan 8.210 nan 0.000 0.455 182 H N 5.861 124.955 119.070 0.040 0.000 2.645 182 H HA 0.327 4.883 4.556 -0.000 0.000 0.257 182 H C -2.494 172.834 175.328 0.002 0.000 1.269 182 H CA -1.732 54.314 56.048 -0.004 0.000 1.409 182 H CB 0.521 30.252 29.762 -0.051 0.000 1.434 182 H HN 0.305 nan 8.280 nan 0.000 0.505 183 P HA 0.239 nan 4.420 nan 0.000 0.281 183 P C 0.586 177.912 177.300 0.044 0.000 1.264 183 P CA -0.383 62.758 63.100 0.068 0.000 0.824 183 P CB 2.093 33.839 31.700 0.078 0.000 1.092 184 G N 0.717 109.526 108.800 0.016 0.000 2.829 184 G HA2 0.325 4.285 3.960 -0.000 0.000 0.173 184 G HA3 0.325 4.285 3.960 -0.000 0.000 0.173 184 G C -0.607 174.367 174.900 0.124 0.000 1.476 184 G CA -0.462 44.622 45.100 -0.028 0.000 1.072 184 G HN 0.493 nan 8.290 nan 0.000 0.577 185 L N 0.541 121.904 121.223 0.234 0.000 2.418 185 L HA 0.483 4.823 4.340 -0.000 0.000 0.274 185 L C -0.284 176.642 176.870 0.093 0.000 1.135 185 L CA 0.038 54.999 54.840 0.202 0.000 0.870 185 L CB 0.899 43.082 42.059 0.207 0.000 1.154 185 L HN 0.080 nan 8.230 nan 0.000 0.462 186 V N 5.033 124.983 119.914 0.060 0.000 2.680 186 V HA 0.366 4.486 4.120 -0.000 0.000 0.309 186 V C -0.077 176.020 176.094 0.005 0.000 1.052 186 V CA -1.113 61.208 62.300 0.036 0.000 0.908 186 V CB 1.808 33.658 31.823 0.046 0.000 1.001 186 V HN 0.594 nan 8.190 nan 0.000 0.431 187 K N 3.645 124.044 120.400 -0.002 0.000 2.237 187 K HA 0.384 4.704 4.320 -0.000 0.000 0.283 187 K C 0.193 176.786 176.600 -0.013 0.000 1.080 187 K CA 0.028 56.305 56.287 -0.016 0.000 0.965 187 K CB 0.117 32.609 32.500 -0.013 0.000 1.098 187 K HN 0.956 nan 8.250 nan 0.000 0.434 188 T N -1.608 112.939 114.554 -0.013 0.000 2.841 188 T HA 0.336 4.686 4.350 -0.000 0.000 0.296 188 T C -2.205 172.505 174.700 0.015 0.000 1.166 188 T CA -1.698 60.401 62.100 -0.001 0.000 1.007 188 T CB 1.802 70.673 68.868 0.004 0.000 1.253 188 T HN 0.095 nan 8.240 nan 0.000 0.511 189 P HA -0.077 nan 4.420 nan 0.000 0.222 189 P C 1.513 178.878 177.300 0.108 0.000 1.147 189 P CA 0.830 63.968 63.100 0.063 0.000 0.790 189 P CB 0.004 31.735 31.700 0.052 0.000 0.780 190 M N 0.448 120.102 119.600 0.092 0.000 2.394 190 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 190 M C 0.623 177.014 176.300 0.151 0.000 1.073 190 M CA 1.891 57.272 55.300 0.134 0.000 1.111 190 M CB -0.249 32.408 32.600 0.096 0.000 1.401 190 M HN -0.026 nan 8.290 nan 0.000 0.448 191 T N -3.956 110.595 114.554 -0.006 0.000 3.337 191 T HA 0.154 4.504 4.350 -0.000 0.000 0.299 191 T C 0.225 174.722 174.700 -0.338 0.000 0.998 191 T CA 0.014 61.934 62.100 -0.301 0.000 0.948 191 T CB -0.425 68.280 68.868 -0.272 0.000 1.170 191 T HN 0.418 nan 8.240 nan 0.000 0.508 192 D N 0.793 121.143 120.400 -0.083 0.000 2.348 192 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 192 D C 1.531 177.831 176.300 -0.000 0.000 0.970 192 D CA 0.202 54.184 54.000 -0.031 0.000 0.889 192 D CB -0.442 40.388 40.800 0.051 0.000 0.912 192 D HN 0.782 nan 8.370 nan 0.000 0.524 193 W N 0.592 121.878 121.300 -0.024 0.000 3.290 193 W HA 0.372 5.032 4.660 -0.000 0.000 0.287 193 W C -0.748 175.748 176.519 -0.038 0.000 1.288 193 W CA -0.531 56.798 57.345 -0.027 0.000 1.725 193 W CB -0.457 28.987 29.460 -0.026 0.000 1.103 193 W HN -0.256 nan 8.180 nan 0.000 0.670 194 V N 5.122 124.612 119.914 -0.706 0.000 2.439 194 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 194 V C -1.487 174.405 176.094 -0.337 0.000 1.039 194 V CA -1.889 59.997 62.300 -0.690 0.000 0.913 194 V CB 1.137 32.378 31.823 -0.969 0.000 0.983 194 V HN -0.235 nan 8.190 nan 0.000 0.460 195 P HA 0.111 nan 4.420 nan 0.000 0.267 195 P C 0.480 177.686 177.300 -0.158 0.000 1.209 195 P CA 0.074 63.087 63.100 -0.146 0.000 0.763 195 P CB 0.811 32.446 31.700 -0.107 0.000 0.816 196 E N 1.455 121.591 120.200 -0.107 0.000 2.393 196 E HA -0.179 4.171 4.350 -0.000 0.000 0.201 196 E C 0.591 177.159 176.600 -0.054 0.000 1.025 196 E CA 1.105 57.458 56.400 -0.078 0.000 0.856 196 E CB 0.001 29.674 29.700 -0.045 0.000 0.771 196 E HN 0.602 nan 8.360 nan 0.000 0.526 197 D N -0.118 120.244 120.400 -0.063 0.000 2.670 197 D HA -0.004 4.636 4.640 -0.000 0.000 0.255 197 D C 1.189 177.450 176.300 -0.065 0.000 1.286 197 D CA -0.273 53.708 54.000 -0.032 0.000 0.830 197 D CB -0.130 40.661 40.800 -0.015 0.000 1.065 197 D HN 0.099 nan 8.370 nan 0.000 0.486 198 I N -0.269 120.202 120.570 -0.165 0.000 2.361 198 I HA 0.043 4.213 4.170 -0.000 0.000 0.251 198 I C 0.055 176.019 176.117 -0.256 0.000 1.133 198 I CA 0.948 62.080 61.300 -0.279 0.000 1.413 198 I CB -0.004 37.697 38.000 -0.498 0.000 1.073 198 I HN -0.112 nan 8.210 nan 0.000 0.424 199 F N 0.639 120.573 119.950 -0.027 0.000 2.397 199 F HA 0.363 4.891 4.527 0.000 0.000 0.331 199 F C 0.577 176.375 175.800 -0.003 0.000 1.090 199 F CA -0.881 57.112 58.000 -0.011 0.000 1.065 199 F CB 0.755 39.749 39.000 -0.009 0.000 1.184 199 F HN -0.160 nan 8.300 nan 0.000 0.499 200 Q N 2.157 122.098 119.800 0.234 0.000 2.307 200 Q HA 0.251 4.591 4.340 -0.000 0.000 0.259 200 Q C -0.229 175.835 176.000 0.106 0.000 0.998 200 Q CA -0.339 55.542 55.803 0.130 0.000 0.923 200 Q CB 1.119 29.921 28.738 0.107 0.000 1.196 200 Q HN 0.685 nan 8.270 nan 0.000 0.416 201 T N -1.896 112.708 114.554 0.082 0.000 2.930 201 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 201 T C 0.587 175.309 174.700 0.037 0.000 1.052 201 T CA -0.459 61.673 62.100 0.052 0.000 1.017 201 T CB 1.719 70.621 68.868 0.056 0.000 1.137 201 T HN 0.448 nan 8.240 nan 0.000 0.511 202 A N 0.549 123.383 122.820 0.023 0.000 2.021 202 A HA 0.304 4.623 4.320 -0.000 0.000 0.216 202 A C 2.049 179.642 177.584 0.016 0.000 1.163 202 A CA 0.326 52.374 52.037 0.019 0.000 0.676 202 A CB -0.733 18.273 19.000 0.011 0.000 0.818 202 A HN 0.805 nan 8.150 nan 0.000 0.453 203 L N -0.966 120.267 121.223 0.016 0.000 2.492 203 L HA 0.155 4.495 4.340 -0.000 0.000 0.223 203 L C 1.541 178.421 176.870 0.017 0.000 1.132 203 L CA 0.542 55.390 54.840 0.014 0.000 0.850 203 L CB -0.458 41.608 42.059 0.013 0.000 0.966 203 L HN 0.540 nan 8.230 nan 0.000 0.454 204 G N 2.075 110.889 108.800 0.024 0.000 2.272 204 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 204 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 204 G C 0.136 175.049 174.900 0.022 0.000 1.067 204 G CA 0.643 45.758 45.100 0.024 0.000 0.902 204 G HN 0.635 nan 8.290 nan 0.000 0.500 205 R N -2.264 118.253 120.500 0.028 0.000 2.765 205 R HA 0.744 5.084 4.340 -0.000 0.000 0.277 205 R C -0.135 176.184 176.300 0.033 0.000 1.028 205 R CA -0.494 55.620 56.100 0.023 0.000 0.860 205 R CB 0.106 30.416 30.300 0.015 0.000 1.270 205 R HN 1.309 nan 8.270 nan 0.000 0.484 206 A N 1.025 123.861 122.820 0.026 0.000 2.271 206 A HA 0.796 5.116 4.320 -0.000 0.000 0.288 206 A C -0.022 177.578 177.584 0.028 0.000 1.094 206 A CA -0.151 51.906 52.037 0.034 0.000 0.828 206 A CB 0.774 19.783 19.000 0.014 0.000 1.091 206 A HN 0.920 nan 8.150 nan 0.000 0.493 207 A N 0.372 123.213 122.820 0.034 0.000 2.293 207 A HA 0.610 4.929 4.320 -0.000 0.000 0.302 207 A C -0.106 177.491 177.584 0.022 0.000 1.119 207 A CA -0.540 51.515 52.037 0.029 0.000 0.823 207 A CB 0.267 19.290 19.000 0.038 0.000 1.097 207 A HN 0.748 nan 8.150 nan 0.000 0.491 208 E N 2.057 122.268 120.200 0.019 0.000 2.301 208 E HA 0.221 4.570 4.350 -0.000 0.000 0.275 208 E C -1.652 174.960 176.600 0.021 0.000 1.030 208 E CA -2.010 54.398 56.400 0.014 0.000 0.852 208 E CB 0.862 30.568 29.700 0.010 0.000 1.060 208 E HN 0.399 nan 8.360 nan 0.000 0.401 209 P HA -0.179 nan 4.420 nan 0.000 0.217 209 P C 1.433 178.759 177.300 0.043 0.000 1.148 209 P CA 0.789 63.898 63.100 0.015 0.000 0.828 209 P CB 0.319 32.002 31.700 -0.029 0.000 0.783 210 V N 0.605 120.538 119.914 0.031 0.000 2.594 210 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 210 V C 2.229 178.355 176.094 0.054 0.000 1.069 210 V CA 1.828 64.155 62.300 0.044 0.000 1.082 210 V CB -1.044 30.793 31.823 0.023 0.000 0.680 210 V HN 0.083 nan 8.190 nan 0.000 0.469 211 E N -0.594 119.633 120.200 0.045 0.000 2.204 211 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 211 E C 2.098 178.731 176.600 0.055 0.000 0.989 211 E CA 1.424 57.848 56.400 0.041 0.000 0.824 211 E CB -0.004 29.715 29.700 0.032 0.000 0.756 211 E HN 0.588 nan 8.360 nan 0.000 0.477 212 V N 0.265 120.232 119.914 0.088 0.000 2.725 212 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 212 V C 2.107 178.263 176.094 0.104 0.000 1.058 212 V CA 1.126 63.492 62.300 0.110 0.000 1.080 212 V CB 0.124 32.047 31.823 0.167 0.000 0.713 212 V HN 0.150 nan 8.190 nan 0.000 0.465 213 S N 1.030 116.834 115.700 0.174 0.000 2.382 213 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 213 S C 1.889 176.505 174.600 0.027 0.000 1.027 213 S CA 1.317 59.606 58.200 0.148 0.000 0.991 213 S CB -0.402 62.940 63.200 0.237 0.000 0.823 213 S HN 0.604 nan 8.310 nan 0.000 0.469 214 N N 1.468 120.190 118.700 0.036 0.000 2.166 214 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 214 N C 1.584 177.108 175.510 0.023 0.000 1.019 214 N CA 0.713 53.778 53.050 0.024 0.000 0.856 214 N CB -0.511 37.988 38.487 0.020 0.000 0.993 214 N HN 0.264 nan 8.380 nan 0.000 0.426 215 L N 0.831 122.059 121.223 0.008 0.000 2.156 215 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 215 L C 1.991 178.832 176.870 -0.048 0.000 1.095 215 L CA 1.003 55.846 54.840 0.006 0.000 0.770 215 L CB -0.467 41.597 42.059 0.007 0.000 0.914 215 L HN -0.136 nan 8.230 nan 0.000 0.439 216 V N -1.261 118.579 119.914 -0.124 0.000 2.343 216 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 216 V C 2.501 178.516 176.094 -0.133 0.000 1.051 216 V CA 1.625 63.801 62.300 -0.207 0.000 1.036 216 V CB -0.421 31.146 31.823 -0.426 0.000 0.654 216 V HN 0.307 nan 8.190 nan 0.000 0.451 217 V N -0.791 119.080 119.914 -0.071 0.000 2.295 217 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 217 V C 2.223 178.296 176.094 -0.035 0.000 1.049 217 V CA 2.510 64.786 62.300 -0.041 0.000 1.024 217 V CB -0.844 30.978 31.823 -0.003 0.000 0.648 217 V HN 0.663 nan 8.190 nan 0.000 0.447 218 Y N 0.547 120.783 120.300 -0.107 0.000 2.128 218 Y HA -0.220 4.329 4.550 -0.000 0.000 0.284 218 Y C 2.183 177.992 175.900 -0.151 0.000 1.154 218 Y CA 1.676 59.711 58.100 -0.110 0.000 1.149 218 Y CB -0.291 38.104 38.460 -0.107 0.000 0.976 218 Y HN 0.146 nan 8.280 nan 0.000 0.505 219 L N -0.593 120.443 121.223 -0.311 0.000 2.217 219 L HA -0.119 4.220 4.340 -0.000 0.000 0.211 219 L C 2.621 179.314 176.870 -0.295 0.000 1.107 219 L CA 0.897 55.491 54.840 -0.411 0.000 0.783 219 L CB -0.744 41.094 42.059 -0.368 0.000 0.919 219 L HN 0.341 nan 8.230 nan 0.000 0.442 220 A N -0.302 122.392 122.820 -0.211 0.000 1.970 220 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 220 A C 1.600 179.097 177.584 -0.145 0.000 1.170 220 A CA 0.805 52.757 52.037 -0.143 0.000 0.645 220 A CB -0.324 18.617 19.000 -0.098 0.000 0.816 220 A HN 0.451 nan 8.150 nan 0.000 0.447 221 S N -0.130 115.460 115.700 -0.183 0.000 2.617 221 S HA 0.159 4.629 4.470 -0.000 0.000 0.259 221 S C 0.110 174.596 174.600 -0.191 0.000 1.301 221 S CA 0.006 58.109 58.200 -0.162 0.000 0.984 221 S CB 0.524 63.640 63.200 -0.140 0.000 0.954 221 S HN 0.313 nan 8.310 nan 0.000 0.572 222 D N 0.310 120.628 120.400 -0.137 0.000 2.349 222 D HA 0.057 4.696 4.640 -0.000 0.000 0.224 222 D C 1.341 177.571 176.300 -0.117 0.000 1.029 222 D CA 0.383 54.315 54.000 -0.114 0.000 0.879 222 D CB -0.077 40.678 40.800 -0.075 0.000 0.906 222 D HN 0.699 nan 8.370 nan 0.000 0.528 223 E N 0.428 120.533 120.200 -0.158 0.000 2.153 223 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 223 E C 1.455 177.952 176.600 -0.172 0.000 0.988 223 E CA 0.904 57.239 56.400 -0.108 0.000 0.811 223 E CB 0.104 29.785 29.700 -0.033 0.000 0.746 223 E HN 0.118 nan 8.360 nan 0.000 0.466 224 S N 0.289 115.720 115.700 -0.447 0.000 2.685 224 S HA 0.050 4.519 4.470 -0.000 0.000 0.240 224 S C 1.548 176.081 174.600 -0.112 0.000 0.967 224 S CA 0.208 58.183 58.200 -0.376 0.000 1.009 224 S CB 0.056 62.796 63.200 -0.767 0.000 0.776 224 S HN 0.191 nan 8.310 nan 0.000 0.467 225 S N 0.533 116.206 115.700 -0.044 0.000 2.423 225 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 225 S C 1.127 175.802 174.600 0.127 0.000 1.028 225 S CA 0.850 59.066 58.200 0.026 0.000 1.000 225 S CB -0.809 62.415 63.200 0.040 0.000 0.797 225 S HN 0.685 nan 8.310 nan 0.000 0.487 226 Y N 1.759 122.066 120.300 0.012 0.000 2.555 226 Y HA 0.492 5.041 4.550 -0.001 0.000 0.259 226 Y C 0.156 176.096 175.900 0.065 0.000 1.179 226 Y CA -0.946 57.175 58.100 0.034 0.000 1.230 226 Y CB 0.300 38.783 38.460 0.038 0.000 1.146 226 Y HN 0.180 nan 8.280 nan 0.000 0.526 227 S N 0.278 116.020 115.700 0.070 0.000 2.433 227 S HA 0.544 5.014 4.470 -0.000 0.000 0.310 227 S C -0.404 174.229 174.600 0.056 0.000 1.097 227 S CA -0.365 57.903 58.200 0.113 0.000 1.103 227 S CB 1.419 64.842 63.200 0.371 0.000 0.992 227 S HN 0.225 nan 8.310 nan 0.000 0.469 228 T N 1.240 115.802 114.554 0.012 0.000 2.982 228 T HA 0.548 4.898 4.350 -0.000 0.000 0.321 228 T C 0.559 175.268 174.700 0.014 0.000 1.229 228 T CA 0.469 62.575 62.100 0.008 0.000 1.044 228 T CB 0.881 69.718 68.868 -0.053 0.000 1.184 228 T HN 1.095 nan 8.240 nan 0.000 0.477 229 G N 1.701 110.524 108.800 0.038 0.000 2.153 229 G HA2 0.054 4.014 3.960 -0.000 0.000 0.252 229 G HA3 0.054 4.014 3.960 -0.000 0.000 0.252 229 G C 0.282 175.204 174.900 0.037 0.000 0.994 229 G CA 0.399 45.516 45.100 0.028 0.000 0.698 229 G HN 1.288 nan 8.290 nan 0.000 0.521 230 A N -0.666 122.210 122.820 0.093 0.000 2.311 230 A HA 0.821 5.141 4.320 -0.000 0.000 0.334 230 A C -0.024 177.615 177.584 0.091 0.000 1.139 230 A CA -0.466 51.584 52.037 0.021 0.000 0.830 230 A CB 0.944 19.887 19.000 -0.095 0.000 1.234 230 A HN 0.369 nan 8.150 nan 0.000 0.483 231 E N 0.279 120.432 120.200 -0.078 0.000 2.146 231 E HA 0.451 4.801 4.350 -0.000 0.000 0.282 231 E C -1.726 174.786 176.600 -0.146 0.000 0.989 231 E CA 0.200 56.603 56.400 0.004 0.000 0.799 231 E CB 1.001 30.552 29.700 -0.248 0.000 1.088 231 E HN 0.418 nan 8.360 nan 0.000 0.397 232 F N 2.431 122.452 119.950 0.118 0.000 2.375 232 F HA 0.255 4.782 4.527 0.000 0.000 0.361 232 F C -0.246 175.609 175.800 0.092 0.000 1.117 232 F CA -0.934 57.111 58.000 0.075 0.000 1.037 232 F CB 0.989 40.036 39.000 0.078 0.000 1.192 232 F HN 0.156 nan 8.300 nan 0.000 0.452 233 V N 4.509 124.487 119.914 0.107 0.000 2.465 233 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 233 V C -0.236 175.900 176.094 0.070 0.000 1.045 233 V CA -0.656 61.685 62.300 0.070 0.000 0.938 233 V CB 1.676 33.473 31.823 -0.044 0.000 0.986 233 V HN 0.492 nan 8.190 nan 0.000 0.467 234 V N 5.414 125.371 119.914 0.071 0.000 2.467 234 V HA 0.440 4.560 4.120 -0.000 0.000 0.260 234 V C -0.032 176.078 176.094 0.027 0.000 0.963 234 V CA -0.272 62.058 62.300 0.051 0.000 0.856 234 V CB 1.051 32.916 31.823 0.068 0.000 1.087 234 V HN 1.047 nan 8.190 nan 0.000 0.467 235 D N 2.600 122.997 120.400 -0.004 0.000 2.563 235 D HA 0.240 4.880 4.640 -0.000 0.000 0.237 235 D C 1.268 177.549 176.300 -0.032 0.000 1.282 235 D CA 0.391 54.369 54.000 -0.037 0.000 0.816 235 D CB 0.526 41.266 40.800 -0.101 0.000 1.066 235 D HN 0.973 nan 8.370 nan 0.000 0.501 236 G N 0.292 109.086 108.800 -0.010 0.000 2.187 236 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.261 236 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.261 236 G C 1.215 176.110 174.900 -0.009 0.000 1.000 236 G CA 0.685 45.784 45.100 -0.002 0.000 0.718 236 G HN 1.478 nan 8.290 nan 0.000 0.519 237 G N -2.838 105.946 108.800 -0.026 0.000 2.176 237 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 237 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 237 G C 1.273 176.149 174.900 -0.040 0.000 0.986 237 G CA 1.366 46.449 45.100 -0.027 0.000 0.643 237 G HN 1.401 nan 8.290 nan 0.000 0.522 238 T N 0.802 115.315 114.554 -0.069 0.000 2.607 238 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 238 T C 2.673 177.314 174.700 -0.097 0.000 1.049 238 T CA 3.251 65.292 62.100 -0.098 0.000 1.162 238 T CB -0.613 68.109 68.868 -0.243 0.000 0.863 238 T HN 1.315 nan 8.240 nan 0.000 0.424 239 V N 0.156 119.999 119.914 -0.119 0.000 3.444 239 V HA 0.349 4.469 4.120 -0.000 0.000 0.271 239 V C 2.244 178.295 176.094 -0.072 0.000 1.188 239 V CA 0.961 63.202 62.300 -0.099 0.000 1.168 239 V CB -1.348 30.404 31.823 -0.117 0.000 0.810 239 V HN 0.436 nan 8.190 nan 0.000 0.500 240 A N 0.461 123.246 122.820 -0.059 0.000 2.123 240 A HA 0.563 4.883 4.320 -0.000 0.000 0.214 240 A C 1.390 178.959 177.584 -0.026 0.000 1.152 240 A CA 0.864 52.875 52.037 -0.042 0.000 0.728 240 A CB -0.537 18.442 19.000 -0.035 0.000 0.814 240 A HN 0.815 nan 8.150 nan 0.000 0.464 241 G N -1.268 107.518 108.800 -0.024 0.000 2.568 241 G HA2 0.553 4.513 3.960 -0.000 0.000 0.313 241 G HA3 0.553 4.513 3.960 -0.000 0.000 0.313 241 G C -0.668 174.199 174.900 -0.055 0.000 1.227 241 G CA -0.798 44.296 45.100 -0.011 0.000 0.979 241 G HN 0.172 nan 8.290 nan 0.000 0.486 242 L N 0.702 121.860 121.223 -0.108 0.000 2.375 242 L HA 0.531 4.870 4.340 -0.000 0.000 0.271 242 L C 0.995 177.621 176.870 -0.407 0.000 1.107 242 L CA -0.830 53.864 54.840 -0.244 0.000 0.806 242 L CB 1.605 43.491 42.059 -0.288 0.000 1.146 242 L HN 0.584 nan 8.230 nan 0.000 0.447 243 A N 2.979 125.635 122.820 -0.275 0.000 2.438 243 A HA 0.253 4.573 4.320 -0.000 0.000 0.280 243 A C -0.296 177.129 177.584 -0.266 0.000 1.160 243 A CA -0.124 51.802 52.037 -0.186 0.000 0.821 243 A CB -0.526 18.435 19.000 -0.065 0.000 1.101 243 A HN 0.651 nan 8.150 nan 0.000 0.515 244 H N 1.768 120.854 119.070 0.027 0.000 2.693 244 H HA 0.459 5.015 4.556 -0.000 0.000 0.348 244 H C -0.214 175.128 175.328 0.022 0.000 1.222 244 H CA -0.783 55.277 56.048 0.021 0.000 1.270 244 H CB 1.382 31.154 29.762 0.017 0.000 1.798 244 H HN 0.694 nan 8.280 nan 0.000 0.592 245 N N 0.000 118.802 118.700 0.170 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.105 53.050 0.091 0.000 0.885 245 N CB 0.000 38.526 38.487 0.065 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667