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_B 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 -0.004 0.000 0.593 3 G N 2.552 111.344 108.800 -0.013 0.000 2.155 3 G HA2 -0.323 3.639 3.960 0.002 0.000 0.257 3 G HA3 -0.323 3.639 3.960 0.002 0.000 0.257 3 G C 0.724 175.612 174.900 -0.021 0.000 0.983 3 G CA 0.577 45.667 45.100 -0.017 0.000 0.676 3 G HN 0.880 nan 8.290 nan 0.000 0.528 4 R N -0.649 119.840 120.500 -0.018 0.000 2.235 4 R HA 0.248 4.589 4.340 0.002 0.000 0.213 4 R C 1.809 178.087 176.300 -0.037 0.000 1.059 4 R CA 1.040 57.128 56.100 -0.021 0.000 0.997 4 R CB -0.072 30.224 30.300 -0.008 0.000 0.884 4 R HN 0.509 nan 8.270 nan 0.000 0.462 5 L N 0.070 121.269 121.223 -0.039 0.000 3.069 5 L HA 0.186 4.527 4.340 0.002 0.000 0.271 5 L C -0.123 176.714 176.870 -0.056 0.000 1.201 5 L CA -0.317 54.493 54.840 -0.051 0.000 1.015 5 L CB 0.963 42.995 42.059 -0.045 0.000 1.371 5 L HN -0.062 nan 8.230 nan 0.000 0.574 6 T N 0.994 115.518 114.554 -0.050 0.000 2.866 6 T HA 0.194 4.545 4.350 0.002 0.000 0.293 6 T C 1.271 175.932 174.700 -0.064 0.000 1.005 6 T CA 1.428 63.499 62.100 -0.049 0.000 1.162 6 T CB 0.724 69.570 68.868 -0.037 0.000 0.968 6 T HN 0.660 nan 8.240 nan 0.000 0.530 7 G N 2.721 111.486 108.800 -0.059 0.000 2.176 7 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 7 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 7 G C 0.139 174.974 174.900 -0.109 0.000 0.979 7 G CA -0.227 44.831 45.100 -0.071 0.000 0.641 7 G HN 0.584 nan 8.290 nan 0.000 0.530 8 K N 0.452 120.805 120.400 -0.079 0.000 2.130 8 K HA 0.670 4.991 4.320 0.002 0.000 0.268 8 K C -0.064 176.618 176.600 0.136 0.000 0.983 8 K CA -0.540 55.750 56.287 0.005 0.000 0.893 8 K CB 2.358 34.843 32.500 -0.027 0.000 1.066 8 K HN 0.143 nan 8.250 nan 0.000 0.450 9 V N 1.743 121.887 119.914 0.382 0.000 2.448 9 V HA 0.590 4.711 4.120 0.002 0.000 0.295 9 V C -0.220 175.915 176.094 0.070 0.000 1.025 9 V CA -0.939 61.422 62.300 0.102 0.000 0.859 9 V CB 1.498 33.362 31.823 0.069 0.000 0.988 9 V HN 0.871 nan 8.190 nan 0.000 0.431 10 A N 4.628 127.468 122.820 0.033 0.000 2.380 10 A HA 0.946 5.267 4.320 0.002 0.000 0.315 10 A C -1.389 176.251 177.584 0.094 0.000 1.101 10 A CA -0.633 51.438 52.037 0.056 0.000 0.771 10 A CB 1.714 20.740 19.000 0.043 0.000 1.287 10 A HN 0.819 nan 8.150 nan 0.000 0.436 11 L N 2.247 123.534 121.223 0.107 0.000 2.349 11 L HA 0.713 5.054 4.340 0.002 0.000 0.278 11 L C -1.272 175.696 176.870 0.163 0.000 0.996 11 L CA -0.355 54.572 54.840 0.145 0.000 0.825 11 L CB 1.668 43.821 42.059 0.156 0.000 1.243 11 L HN 0.396 nan 8.230 nan 0.000 0.412 12 V N 4.096 124.121 119.914 0.185 0.000 2.444 12 V HA 0.586 4.707 4.120 0.002 0.000 0.294 12 V C 0.062 176.262 176.094 0.176 0.000 1.022 12 V CA -0.445 61.970 62.300 0.192 0.000 0.850 12 V CB 1.739 33.682 31.823 0.201 0.000 0.992 12 V HN 0.909 nan 8.190 nan 0.000 0.426 13 S N 2.917 118.714 115.700 0.161 0.000 2.586 13 S HA 0.629 5.100 4.470 0.002 0.000 0.274 13 S C 0.952 175.618 174.600 0.110 0.000 1.281 13 S CA 0.224 58.469 58.200 0.076 0.000 1.035 13 S CB 1.371 64.637 63.200 0.110 0.000 0.962 13 S HN 2.286 nan 8.310 nan 0.000 0.512 14 G N 1.486 110.335 108.800 0.082 0.000 2.295 14 G HA2 -0.136 3.825 3.960 0.002 0.000 0.287 14 G HA3 -0.136 3.825 3.960 0.002 0.000 0.287 14 G C 0.632 175.614 174.900 0.137 0.000 1.055 14 G CA -0.016 45.149 45.100 0.108 0.000 0.922 14 G HN 1.559 nan 8.290 nan 0.000 0.503 15 G N -1.045 107.888 108.800 0.222 0.000 3.284 15 G HA2 0.505 4.466 3.960 0.002 0.000 0.236 15 G HA3 0.505 4.466 3.960 0.002 0.000 0.236 15 G C 1.414 176.435 174.900 0.203 0.000 1.158 15 G CA 1.262 46.483 45.100 0.201 0.000 0.774 15 G HN 1.331 nan 8.290 nan 0.000 0.545 16 A N 0.580 123.555 122.820 0.257 0.000 2.067 16 A HA 0.382 4.703 4.320 0.002 0.000 0.217 16 A C 1.491 179.107 177.584 0.053 0.000 1.156 16 A CA 0.983 53.135 52.037 0.192 0.000 0.683 16 A CB -0.042 19.058 19.000 0.168 0.000 0.808 16 A HN 0.562 nan 8.150 nan 0.000 0.455 17 R N -4.596 115.921 120.500 0.029 0.000 2.829 17 R HA 0.527 4.868 4.340 0.002 0.000 0.267 17 R C 0.641 176.922 176.300 -0.031 0.000 1.051 17 R CA -0.298 55.797 56.100 -0.008 0.000 0.927 17 R CB -0.359 29.946 30.300 0.009 0.000 1.292 17 R HN 1.117 nan 8.270 nan 0.000 0.445 18 G N 0.761 109.539 108.800 -0.037 0.000 2.582 18 G HA2 -0.378 3.583 3.960 0.002 0.000 0.288 18 G HA3 -0.378 3.583 3.960 0.002 0.000 0.288 18 G C 0.685 175.510 174.900 -0.125 0.000 1.247 18 G CA 0.658 45.726 45.100 -0.052 0.000 0.972 18 G HN 0.639 nan 8.290 nan 0.000 0.557 19 M N 0.825 120.329 119.600 -0.159 0.000 2.159 19 M HA -0.045 4.437 4.480 0.002 0.000 0.263 19 M C 2.872 178.748 176.300 -0.707 0.000 1.063 19 M CA 2.259 57.332 55.300 -0.377 0.000 1.110 19 M CB -0.788 31.657 32.600 -0.257 0.000 1.374 19 M HN 0.740 nan 8.290 nan 0.000 0.411 20 G N 0.065 108.656 108.800 -0.348 0.000 2.446 20 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 20 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 20 G C 1.587 176.374 174.900 -0.188 0.000 1.168 20 G CA 1.104 46.085 45.100 -0.199 0.000 0.771 20 G HN 0.550 nan 8.290 nan 0.000 0.551 21 A N 0.473 123.190 122.820 -0.173 0.000 1.902 21 A HA -0.028 4.293 4.320 0.002 0.000 0.217 21 A C 2.650 180.125 177.584 -0.181 0.000 1.181 21 A CA 2.367 54.293 52.037 -0.185 0.000 0.623 21 A CB -0.882 18.037 19.000 -0.135 0.000 0.818 21 A HN 0.458 nan 8.150 nan 0.000 0.443 22 S N -1.149 114.435 115.700 -0.194 0.000 2.382 22 S HA -0.217 4.254 4.470 0.002 0.000 0.228 22 S C 2.034 176.617 174.600 -0.027 0.000 1.027 22 S CA 1.635 59.759 58.200 -0.125 0.000 0.991 22 S CB -0.577 62.545 63.200 -0.131 0.000 0.823 22 S HN 0.711 nan 8.310 nan 0.000 0.469 23 H N 0.720 119.765 119.070 -0.042 0.000 2.353 23 H HA 0.038 4.595 4.556 0.002 0.000 0.300 23 H C 2.360 177.653 175.328 -0.058 0.000 1.090 23 H CA 1.442 57.470 56.048 -0.035 0.000 1.327 23 H CB -1.079 28.675 29.762 -0.013 0.000 1.383 23 H HN 0.285 nan 8.280 nan 0.000 0.508 24 V N 1.260 121.180 119.914 0.009 0.000 2.255 24 V HA -0.275 3.847 4.120 0.002 0.000 0.247 24 V C 2.581 178.620 176.094 -0.091 0.000 1.051 24 V CA 1.971 64.213 62.300 -0.097 0.000 1.018 24 V CB -0.406 31.205 31.823 -0.353 0.000 0.641 24 V HN 0.325 nan 8.190 nan 0.000 0.445 25 R N -0.026 120.413 120.500 -0.100 0.000 2.081 25 R HA -0.129 4.212 4.340 0.002 0.000 0.235 25 R C 2.438 178.720 176.300 -0.030 0.000 1.131 25 R CA 1.513 57.572 56.100 -0.070 0.000 0.960 25 R CB -0.632 29.627 30.300 -0.068 0.000 0.856 25 R HN 0.549 nan 8.270 nan 0.000 0.436 26 A N 0.873 123.691 122.820 -0.003 0.000 1.902 26 A HA -0.151 4.170 4.320 0.002 0.000 0.217 26 A C 2.150 179.734 177.584 -0.000 0.000 1.181 26 A CA 1.340 53.383 52.037 0.011 0.000 0.623 26 A CB -0.368 18.657 19.000 0.043 0.000 0.818 26 A HN 0.193 nan 8.150 nan 0.000 0.443 27 M N -0.897 118.702 119.600 -0.002 0.000 2.254 27 M HA -0.087 4.394 4.480 0.002 0.000 0.265 27 M C 2.057 178.340 176.300 -0.027 0.000 1.066 27 M CA 1.008 56.299 55.300 -0.015 0.000 1.123 27 M CB -0.296 32.297 32.600 -0.011 0.000 1.388 27 M HN 0.253 nan 8.290 nan 0.000 0.425 28 V N 0.458 120.353 119.914 -0.031 0.000 2.358 28 V HA -0.214 3.907 4.120 0.002 0.000 0.246 28 V C 2.579 178.656 176.094 -0.028 0.000 1.047 28 V CA 1.941 64.219 62.300 -0.036 0.000 1.035 28 V CB -1.045 30.758 31.823 -0.034 0.000 0.658 28 V HN 0.509 nan 8.190 nan 0.000 0.452 29 A N -0.793 122.014 122.820 -0.021 0.000 2.070 29 A HA -0.157 4.164 4.320 0.002 0.000 0.220 29 A C 1.928 179.504 177.584 -0.014 0.000 1.159 29 A CA 1.329 53.358 52.037 -0.015 0.000 0.656 29 A CB -0.254 18.739 19.000 -0.010 0.000 0.800 29 A HN 0.505 nan 8.150 nan 0.000 0.453 30 E N -1.342 118.847 120.200 -0.018 0.000 2.444 30 E HA 0.249 4.601 4.350 0.002 0.000 0.191 30 E C 1.042 177.626 176.600 -0.026 0.000 1.041 30 E CA 0.554 56.943 56.400 -0.018 0.000 0.883 30 E CB -0.008 29.682 29.700 -0.017 0.000 1.024 30 E HN 0.740 nan 8.360 nan 0.000 0.470 31 G N 0.907 109.688 108.800 -0.030 0.000 2.157 31 G HA2 -0.256 3.705 3.960 0.002 0.000 0.239 31 G HA3 -0.256 3.705 3.960 0.002 0.000 0.239 31 G C 0.458 175.324 174.900 -0.056 0.000 0.982 31 G CA 0.146 45.224 45.100 -0.038 0.000 0.650 31 G HN 0.477 nan 8.290 nan 0.000 0.527 32 A N -0.197 122.585 122.820 -0.063 0.000 2.279 32 A HA 0.766 5.087 4.320 0.002 0.000 0.303 32 A C 0.265 177.756 177.584 -0.154 0.000 1.108 32 A CA -0.365 51.620 52.037 -0.087 0.000 0.830 32 A CB 0.789 19.754 19.000 -0.059 0.000 1.106 32 A HN 0.129 nan 8.150 nan 0.000 0.493 33 K N 0.937 121.179 120.400 -0.264 0.000 2.213 33 K HA 0.544 4.865 4.320 0.002 0.000 0.270 33 K C -1.139 175.209 176.600 -0.420 0.000 1.002 33 K CA -0.310 55.626 56.287 -0.584 0.000 0.868 33 K CB 1.499 33.296 32.500 -1.172 0.000 1.093 33 K HN 0.368 nan 8.250 nan 0.000 0.454 34 V N 2.771 122.540 119.914 -0.243 0.000 2.540 34 V HA 0.374 4.495 4.120 0.002 0.000 0.302 34 V C -0.283 175.978 176.094 0.279 0.000 1.035 34 V CA -1.089 61.234 62.300 0.039 0.000 0.873 34 V CB 2.137 34.013 31.823 0.087 0.000 0.992 34 V HN 0.367 nan 8.190 nan 0.000 0.428 35 V N 5.883 125.974 119.914 0.295 0.000 2.347 35 V HA 0.566 4.687 4.120 0.002 0.000 0.280 35 V C -0.484 175.775 176.094 0.275 0.000 1.021 35 V CA -0.428 62.041 62.300 0.281 0.000 0.847 35 V CB 1.005 32.946 31.823 0.196 0.000 0.990 35 V HN 0.779 nan 8.190 nan 0.000 0.444 36 F N 2.510 122.510 119.950 0.083 0.000 2.532 36 F HA 0.993 5.522 4.527 0.002 0.000 0.321 36 F C 0.285 176.075 175.800 -0.017 0.000 1.089 36 F CA -0.772 57.269 58.000 0.068 0.000 0.926 36 F CB 1.887 40.964 39.000 0.129 0.000 1.168 36 F HN 0.562 nan 8.300 nan 0.000 0.459 37 G N 1.168 109.941 108.800 -0.044 0.000 2.537 37 G HA2 0.585 4.546 3.960 0.002 0.000 0.308 37 G HA3 0.585 4.546 3.960 0.002 0.000 0.308 37 G C -2.198 172.686 174.900 -0.026 0.000 1.237 37 G CA -0.485 44.443 45.100 -0.287 0.000 0.968 37 G HN 0.837 nan 8.290 nan 0.000 0.481 38 D N -1.110 119.282 120.400 -0.013 0.000 2.879 38 D HA 0.105 4.746 4.640 0.002 0.000 0.346 38 D C 0.456 176.853 176.300 0.163 0.000 1.390 38 D CA -0.328 53.753 54.000 0.134 0.000 0.838 38 D CB 1.332 42.325 40.800 0.322 0.000 1.416 38 D HN 0.457 nan 8.370 nan 0.000 0.493 39 I N -0.914 119.774 120.570 0.197 0.000 4.154 39 I HA 0.359 4.531 4.170 0.002 0.000 0.334 39 I C 0.107 176.366 176.117 0.237 0.000 1.371 39 I CA -0.149 61.322 61.300 0.286 0.000 1.110 39 I CB 0.412 38.517 38.000 0.174 0.000 1.085 39 I HN -0.015 nan 8.210 nan 0.000 0.398 40 L N 2.896 124.237 121.223 0.197 0.000 2.449 40 L HA 0.293 4.634 4.340 0.002 0.000 0.255 40 L C 0.499 177.400 176.870 0.053 0.000 1.167 40 L CA -0.311 54.588 54.840 0.098 0.000 1.090 40 L CB 0.173 42.271 42.059 0.065 0.000 1.385 40 L HN 0.087 nan 8.230 nan 0.000 0.411 41 D N 1.145 121.588 120.400 0.071 0.000 2.149 41 D HA -0.194 4.447 4.640 0.002 0.000 0.198 41 D C 1.642 177.845 176.300 -0.162 0.000 0.990 41 D CA 1.444 55.446 54.000 0.003 0.000 0.839 41 D CB 0.323 41.144 40.800 0.035 0.000 0.948 41 D HN 0.494 nan 8.370 nan 0.000 0.460 42 E N 1.266 121.408 120.200 -0.096 0.000 2.023 42 E HA -0.176 4.175 4.350 0.002 0.000 0.196 42 E C 2.088 178.612 176.600 -0.127 0.000 1.003 42 E CA 1.080 57.424 56.400 -0.092 0.000 0.809 42 E CB -0.458 29.211 29.700 -0.052 0.000 0.755 42 E HN 0.309 nan 8.360 nan 0.000 0.449 43 E N 0.271 120.403 120.200 -0.113 0.000 2.110 43 E HA -0.079 4.273 4.350 0.002 0.000 0.193 43 E C 2.141 178.638 176.600 -0.171 0.000 0.988 43 E CA 1.258 57.599 56.400 -0.099 0.000 0.804 43 E CB -0.589 29.081 29.700 -0.049 0.000 0.745 43 E HN 0.377 nan 8.360 nan 0.000 0.458 44 G N 1.135 109.698 108.800 -0.396 0.000 2.433 44 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 44 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 44 G C 1.387 175.878 174.900 -0.681 0.000 1.186 44 G CA 0.787 45.380 45.100 -0.844 0.000 0.779 44 G HN 0.139 nan 8.290 nan 0.000 0.543 45 K N 0.584 120.629 120.400 -0.592 0.000 2.148 45 K HA 0.081 4.402 4.320 0.002 0.000 0.204 45 K C 2.932 179.487 176.600 -0.073 0.000 1.050 45 K CA 0.742 56.903 56.287 -0.210 0.000 0.942 45 K CB -0.162 32.271 32.500 -0.112 0.000 0.724 45 K HN 0.279 nan 8.250 nan 0.000 0.446 46 A N 2.291 125.061 122.820 -0.085 0.000 1.851 46 A HA -0.212 4.110 4.320 0.002 0.000 0.216 46 A C 2.205 179.795 177.584 0.011 0.000 1.195 46 A CA 2.041 54.059 52.037 -0.031 0.000 0.622 46 A CB -0.617 18.360 19.000 -0.039 0.000 0.831 46 A HN 0.453 nan 8.150 nan 0.000 0.444 47 M N -1.561 118.058 119.600 0.030 0.000 2.562 47 M HA 0.288 4.769 4.480 0.002 0.000 0.257 47 M C 1.841 178.234 176.300 0.155 0.000 1.099 47 M CA 1.301 56.635 55.300 0.056 0.000 1.099 47 M CB -0.239 32.358 32.600 -0.005 0.000 1.427 47 M HN 0.231 nan 8.290 nan 0.000 0.489 48 A N 1.039 124.015 122.820 0.260 0.000 2.014 48 A HA 0.268 4.589 4.320 0.002 0.000 0.218 48 A C 2.417 180.107 177.584 0.176 0.000 1.163 48 A CA 1.381 53.621 52.037 0.338 0.000 0.652 48 A CB -0.710 18.451 19.000 0.268 0.000 0.808 48 A HN 0.661 nan 8.150 nan 0.000 0.449 49 A N 0.827 123.710 122.820 0.105 0.000 1.929 49 A HA -0.102 4.219 4.320 0.002 0.000 0.216 49 A C 1.824 179.444 177.584 0.059 0.000 1.176 49 A CA 1.381 53.459 52.037 0.068 0.000 0.628 49 A CB -0.437 18.587 19.000 0.039 0.000 0.816 49 A HN 0.737 nan 8.150 nan 0.000 0.444 50 E N -1.196 119.036 120.200 0.053 0.000 2.476 50 E HA 0.150 4.501 4.350 0.002 0.000 0.191 50 E C 0.281 176.905 176.600 0.040 0.000 1.064 50 E CA 0.093 56.514 56.400 0.036 0.000 0.866 50 E CB 0.066 29.777 29.700 0.018 0.000 0.952 50 E HN 0.349 nan 8.360 nan 0.000 0.492 51 L N -0.035 121.229 121.223 0.069 0.000 3.135 51 L HA 0.381 4.723 4.340 0.002 0.000 0.279 51 L C 1.278 178.209 176.870 0.102 0.000 1.200 51 L CA 0.499 55.383 54.840 0.074 0.000 1.016 51 L CB 0.429 42.536 42.059 0.079 0.000 1.391 51 L HN 0.236 nan 8.230 nan 0.000 0.588 52 A N 0.588 123.467 122.820 0.099 0.000 3.507 52 A HA -0.497 3.824 4.320 0.002 0.000 0.316 52 A C 1.897 179.557 177.584 0.128 0.000 1.741 52 A CA 2.732 54.829 52.037 0.099 0.000 0.982 52 A CB -1.492 17.549 19.000 0.069 0.000 0.914 52 A HN 0.445 nan 8.150 nan 0.000 0.394 53 D N -0.998 119.470 120.400 0.114 0.000 2.264 53 D HA 0.263 4.904 4.640 0.002 0.000 0.208 53 D C 1.747 178.164 176.300 0.195 0.000 0.966 53 D CA 1.608 55.695 54.000 0.146 0.000 0.864 53 D CB -0.239 40.626 40.800 0.107 0.000 0.933 53 D HN 0.667 nan 8.370 nan 0.000 0.499 54 A N -0.623 122.277 122.820 0.133 0.000 2.132 54 A HA 0.581 4.902 4.320 0.002 0.000 0.213 54 A C 0.961 178.597 177.584 0.087 0.000 1.154 54 A CA 0.691 52.763 52.037 0.059 0.000 0.753 54 A CB 0.140 19.145 19.000 0.009 0.000 0.826 54 A HN 0.266 nan 8.150 nan 0.000 0.469 55 A N -0.476 122.494 122.820 0.249 0.000 2.515 55 A HA 0.784 5.106 4.320 0.002 0.000 0.296 55 A C -0.840 177.004 177.584 0.432 0.000 1.094 55 A CA -0.774 51.488 52.037 0.375 0.000 0.718 55 A CB 1.208 20.451 19.000 0.404 0.000 1.307 55 A HN 0.117 nan 8.150 nan 0.000 0.408 56 R N 0.359 121.103 120.500 0.407 0.000 2.575 56 R HA 0.364 4.705 4.340 0.002 0.000 0.293 56 R C -1.949 174.260 176.300 -0.153 0.000 0.983 56 R CA -0.396 55.798 56.100 0.156 0.000 0.887 56 R CB 1.771 32.128 30.300 0.095 0.000 1.184 56 R HN 0.783 nan 8.270 nan 0.000 0.445 57 Y N 2.689 122.726 120.300 -0.438 0.000 2.334 57 Y HA 0.513 5.065 4.550 0.003 0.000 0.328 57 Y C -0.391 175.276 175.900 -0.388 0.000 1.130 57 Y CA -0.605 57.010 58.100 -0.808 0.000 1.163 57 Y CB 1.258 39.296 38.460 -0.703 0.000 1.207 57 Y HN 0.350 nan 8.280 nan 0.000 0.471 58 V N 3.082 122.206 119.914 -1.317 0.000 2.971 58 V HA 0.392 4.514 4.120 0.002 0.000 0.309 58 V C -0.973 174.496 176.094 -1.042 0.000 1.130 58 V CA -1.015 60.767 62.300 -0.864 0.000 0.964 58 V CB 1.593 33.137 31.823 -0.465 0.000 1.029 58 V HN 0.977 nan 8.190 nan 0.000 0.427 59 H N 3.425 122.121 119.070 -0.625 0.000 2.767 59 H HA 0.602 5.160 4.556 0.002 0.000 0.316 59 H C -1.447 173.673 175.328 -0.347 0.000 1.059 59 H CA -0.274 55.544 56.048 -0.383 0.000 1.461 59 H CB 1.499 31.163 29.762 -0.164 0.000 1.475 59 H HN 0.699 nan 8.280 nan 0.000 0.531 60 L N 6.729 127.568 121.223 -0.640 0.000 2.541 60 L HA 0.199 4.540 4.340 0.002 0.000 0.266 60 L C -1.479 175.034 176.870 -0.595 0.000 0.966 60 L CA -0.582 53.869 54.840 -0.648 0.000 0.871 60 L CB 1.659 43.342 42.059 -0.628 0.000 1.232 60 L HN 0.639 nan 8.230 nan 0.000 0.408 61 D N 3.822 123.884 120.400 -0.563 0.000 2.396 61 D HA 0.139 4.780 4.640 0.002 0.000 0.225 61 D C 1.350 177.470 176.300 -0.300 0.000 1.121 61 D CA -0.082 53.717 54.000 -0.336 0.000 0.853 61 D CB 1.732 42.391 40.800 -0.234 0.000 1.043 61 D HN 0.517 nan 8.370 nan 0.000 0.500 62 V N 2.362 122.133 119.914 -0.238 0.000 2.944 62 V HA -0.189 3.932 4.120 0.002 0.000 0.265 62 V C 1.673 177.928 176.094 0.269 0.000 1.125 62 V CA 2.157 64.442 62.300 -0.025 0.000 1.145 62 V CB -1.591 30.349 31.823 0.195 0.000 0.725 62 V HN 0.651 nan 8.190 nan 0.000 0.510 63 T N -3.577 111.041 114.554 0.107 0.000 3.081 63 T HA 0.142 4.493 4.350 0.002 0.000 0.250 63 T C 0.800 175.570 174.700 0.117 0.000 1.100 63 T CA 0.030 62.207 62.100 0.128 0.000 1.038 63 T CB -0.110 68.801 68.868 0.072 0.000 0.962 63 T HN 0.518 nan 8.240 nan 0.000 0.516 64 Q N 2.098 121.949 119.800 0.085 0.000 2.431 64 Q HA 0.289 4.630 4.340 0.002 0.000 0.249 64 Q C -1.946 174.143 176.000 0.149 0.000 1.025 64 Q CA -2.649 53.194 55.803 0.066 0.000 0.835 64 Q CB 1.943 30.669 28.738 -0.020 0.000 1.207 64 Q HN 0.224 nan 8.270 nan 0.000 0.490 65 P HA -0.204 nan 4.420 nan 0.000 0.217 65 P C 0.861 178.245 177.300 0.139 0.000 1.148 65 P CA 1.348 64.559 63.100 0.186 0.000 0.828 65 P CB 0.357 32.105 31.700 0.081 0.000 0.783 66 A N 0.283 123.145 122.820 0.070 0.000 1.933 66 A HA -0.208 4.114 4.320 0.002 0.000 0.218 66 A C 2.358 179.950 177.584 0.014 0.000 1.175 66 A CA 1.431 53.488 52.037 0.034 0.000 0.628 66 A CB -1.245 17.763 19.000 0.013 0.000 0.814 66 A HN 0.218 nan 8.150 nan 0.000 0.444 67 Q N -1.910 117.874 119.800 -0.026 0.000 2.167 67 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 67 Q C 1.897 177.820 176.000 -0.128 0.000 0.970 67 Q CA 1.306 57.033 55.803 -0.127 0.000 0.855 67 Q CB -0.207 28.383 28.738 -0.247 0.000 0.911 67 Q HN 0.881 nan 8.270 nan 0.000 0.438 68 W N 1.543 122.791 121.300 -0.085 0.000 2.358 68 W HA -0.153 4.508 4.660 0.002 0.000 0.303 68 W C 2.412 178.885 176.519 -0.076 0.000 1.208 68 W CA 1.040 58.336 57.345 -0.082 0.000 1.274 68 W CB 0.076 29.488 29.460 -0.078 0.000 1.138 68 W HN 0.061 nan 8.180 nan 0.000 0.515 69 K N 0.358 120.861 120.400 0.172 0.000 2.057 69 K HA -0.190 4.131 4.320 0.002 0.000 0.207 69 K C 2.119 178.737 176.600 0.030 0.000 1.049 69 K CA 1.627 57.960 56.287 0.078 0.000 0.931 69 K CB -0.379 32.145 32.500 0.041 0.000 0.714 69 K HN 0.083 nan 8.250 nan 0.000 0.440 70 A N 0.986 123.805 122.820 -0.002 0.000 1.902 70 A HA -0.095 4.226 4.320 0.002 0.000 0.217 70 A C 2.309 179.860 177.584 -0.056 0.000 1.181 70 A CA 1.814 53.827 52.037 -0.040 0.000 0.623 70 A CB -0.755 18.206 19.000 -0.066 0.000 0.818 70 A HN 0.486 nan 8.150 nan 0.000 0.443 71 A N -0.578 122.203 122.820 -0.066 0.000 1.902 71 A HA 0.004 4.326 4.320 0.002 0.000 0.217 71 A C 2.226 179.807 177.584 -0.004 0.000 1.181 71 A CA 1.794 53.784 52.037 -0.078 0.000 0.623 71 A CB -0.891 18.030 19.000 -0.131 0.000 0.818 71 A HN 0.385 nan 8.150 nan 0.000 0.443 72 V N 0.633 120.576 119.914 0.048 0.000 2.358 72 V HA -0.222 3.899 4.120 0.002 0.000 0.246 72 V C 2.127 178.226 176.094 0.008 0.000 1.047 72 V CA 2.217 64.545 62.300 0.047 0.000 1.035 72 V CB -0.814 31.043 31.823 0.057 0.000 0.658 72 V HN 0.486 nan 8.190 nan 0.000 0.452 73 D N -0.028 120.367 120.400 -0.008 0.000 2.144 73 D HA -0.138 4.503 4.640 0.002 0.000 0.199 73 D C 2.277 178.551 176.300 -0.044 0.000 0.984 73 D CA 1.813 55.797 54.000 -0.025 0.000 0.834 73 D CB -0.394 40.388 40.800 -0.029 0.000 0.955 73 D HN 0.399 nan 8.370 nan 0.000 0.465 74 T N 0.765 115.286 114.554 -0.055 0.000 2.708 74 T HA -0.138 4.213 4.350 0.002 0.000 0.266 74 T C 2.034 176.680 174.700 -0.089 0.000 1.037 74 T CA 1.655 63.701 62.100 -0.089 0.000 1.146 74 T CB -0.335 68.473 68.868 -0.100 0.000 0.865 74 T HN 0.206 nan 8.240 nan 0.000 0.435 75 A N 1.009 123.824 122.820 -0.007 0.000 1.865 75 A HA -0.082 4.240 4.320 0.002 0.000 0.217 75 A C 2.616 180.236 177.584 0.060 0.000 1.191 75 A CA 1.656 53.749 52.037 0.094 0.000 0.623 75 A CB -1.142 17.927 19.000 0.115 0.000 0.826 75 A HN 0.344 nan 8.150 nan 0.000 0.444 76 V N 0.560 120.479 119.914 0.009 0.000 2.295 76 V HA -0.250 3.871 4.120 0.002 0.000 0.246 76 V C 3.032 179.115 176.094 -0.019 0.000 1.049 76 V CA 2.571 64.869 62.300 -0.003 0.000 1.024 76 V CB -1.419 30.393 31.823 -0.017 0.000 0.648 76 V HN 0.865 nan 8.190 nan 0.000 0.447 77 T N -1.430 113.091 114.554 -0.054 0.000 2.896 77 T HA 0.000 4.351 4.350 0.002 0.000 0.263 77 T C 1.876 176.500 174.700 -0.127 0.000 1.050 77 T CA 1.276 63.332 62.100 -0.072 0.000 1.140 77 T CB -0.301 68.523 68.868 -0.073 0.000 0.877 77 T HN 0.430 nan 8.240 nan 0.000 0.457 78 A N 0.439 123.114 122.820 -0.242 0.000 1.930 78 A HA 0.361 4.682 4.320 0.002 0.000 0.215 78 A C 1.691 178.963 177.584 -0.520 0.000 1.176 78 A CA 0.617 52.364 52.037 -0.484 0.000 0.632 78 A CB -0.605 17.909 19.000 -0.810 0.000 0.819 78 A HN 0.606 nan 8.150 nan 0.000 0.445 79 F N -2.147 117.809 119.950 0.010 0.000 2.706 79 F HA 0.389 4.917 4.527 0.002 0.000 0.313 79 F C 1.711 177.528 175.800 0.027 0.000 1.096 79 F CA 0.406 58.420 58.000 0.024 0.000 1.219 79 F CB 0.978 39.998 39.000 0.033 0.000 1.051 79 F HN 0.366 nan 8.300 nan 0.000 0.568 80 G N 0.739 109.624 108.800 0.142 0.000 2.195 80 G HA2 0.024 3.985 3.960 0.002 0.000 0.246 80 G HA3 0.024 3.985 3.960 0.002 0.000 0.246 80 G C 0.403 175.345 174.900 0.070 0.000 0.984 80 G CA -0.207 44.952 45.100 0.098 0.000 0.633 80 G HN 0.939 nan 8.290 nan 0.000 0.525 81 G N -1.582 107.243 108.800 0.042 0.000 2.321 81 G HA2 0.615 4.576 3.960 0.002 0.000 0.296 81 G HA3 0.615 4.576 3.960 0.002 0.000 0.296 81 G C -2.218 172.534 174.900 -0.247 0.000 1.287 81 G CA 0.073 45.110 45.100 -0.105 0.000 0.846 81 G HN 1.446 nan 8.290 nan 0.000 0.508 82 L N 0.234 121.167 121.223 -0.484 0.000 2.528 82 L HA 0.697 5.038 4.340 0.002 0.000 0.267 82 L C 0.134 176.683 176.870 -0.536 0.000 0.961 82 L CA -0.650 53.951 54.840 -0.399 0.000 0.866 82 L CB 1.581 43.555 42.059 -0.142 0.000 1.248 82 L HN 0.752 nan 8.230 nan 0.000 0.404 83 H N 3.665 122.742 119.070 0.012 0.000 3.017 83 H HA 0.447 5.004 4.556 0.003 0.000 0.255 83 H C -0.435 174.883 175.328 -0.016 0.000 0.990 83 H CA 0.251 56.295 56.048 -0.007 0.000 1.205 83 H CB 1.266 31.018 29.762 -0.015 0.000 1.460 83 H HN 0.256 nan 8.280 nan 0.000 0.478 84 V N 2.421 122.378 119.914 0.071 0.000 2.709 84 V HA 0.273 4.394 4.120 0.002 0.000 0.308 84 V C -0.989 175.125 176.094 0.033 0.000 1.062 84 V CA -0.895 61.427 62.300 0.037 0.000 0.901 84 V CB 2.947 34.788 31.823 0.030 0.000 1.003 84 V HN 0.031 nan 8.190 nan 0.000 0.425 85 L N 5.693 126.929 121.223 0.022 0.000 2.381 85 L HA 0.779 5.120 4.340 0.002 0.000 0.274 85 L C -0.887 176.009 176.870 0.043 0.000 0.988 85 L CA -0.189 54.680 54.840 0.048 0.000 0.824 85 L CB 2.045 44.116 42.059 0.021 0.000 1.263 85 L HN 0.426 nan 8.230 nan 0.000 0.410 86 V N 5.113 125.077 119.914 0.083 0.000 2.304 86 V HA 0.407 4.528 4.120 0.002 0.000 0.278 86 V C 0.022 176.195 176.094 0.132 0.000 1.018 86 V CA -0.658 61.685 62.300 0.072 0.000 0.814 86 V CB 0.903 32.767 31.823 0.067 0.000 1.021 86 V HN 0.709 nan 8.190 nan 0.000 0.440 87 N N 4.535 123.300 118.700 0.108 0.000 2.671 87 N HA 0.050 4.791 4.740 0.002 0.000 0.274 87 N C 1.020 176.608 175.510 0.131 0.000 1.188 87 N CA 0.198 53.337 53.050 0.148 0.000 1.065 87 N CB 0.301 38.841 38.487 0.088 0.000 1.415 87 N HN 0.696 nan 8.380 nan 0.000 0.511 88 N N 1.008 119.805 118.700 0.161 0.000 2.414 88 N HA -0.003 4.738 4.740 0.002 0.000 0.177 88 N C 0.151 175.741 175.510 0.135 0.000 1.062 88 N CA -0.099 53.043 53.050 0.154 0.000 0.890 88 N CB 0.406 39.015 38.487 0.203 0.000 1.070 88 N HN 0.294 nan 8.380 nan 0.000 0.454 89 A N 0.473 123.375 122.820 0.138 0.000 2.565 89 A HA 0.481 4.803 4.320 0.002 0.000 0.237 89 A C 0.546 178.202 177.584 0.120 0.000 1.053 89 A CA 0.761 52.868 52.037 0.117 0.000 0.755 89 A CB -0.223 18.835 19.000 0.097 0.000 0.980 89 A HN 0.449 nan 8.150 nan 0.000 0.506 90 G N 0.421 109.292 108.800 0.119 0.000 2.489 90 G HA2 0.563 4.524 3.960 0.002 0.000 0.291 90 G HA3 0.563 4.524 3.960 0.002 0.000 0.291 90 G C -0.829 174.162 174.900 0.152 0.000 1.487 90 G CA -0.127 45.056 45.100 0.139 0.000 0.795 90 G HN 1.557 nan 8.290 nan 0.000 0.513 91 I N -2.041 118.635 120.570 0.178 0.000 3.108 91 I HA 0.955 5.126 4.170 0.002 0.000 0.312 91 I C -1.556 174.688 176.117 0.212 0.000 1.095 91 I CA -1.548 59.849 61.300 0.162 0.000 1.000 91 I CB 2.449 40.522 38.000 0.121 0.000 1.229 91 I HN 0.609 nan 8.210 nan 0.000 0.454 92 L N 3.752 125.047 121.223 0.120 0.000 2.438 92 L HA 0.624 4.965 4.340 0.002 0.000 0.270 92 L C -1.612 175.295 176.870 0.061 0.000 0.972 92 L CA 0.003 54.854 54.840 0.018 0.000 0.831 92 L CB 1.590 43.562 42.059 -0.145 0.000 1.273 92 L HN 0.946 nan 8.230 nan 0.000 0.405 93 N N 4.729 123.495 118.700 0.110 0.000 2.357 93 N HA 0.762 5.503 4.740 0.002 0.000 0.284 93 N C -1.001 174.617 175.510 0.180 0.000 1.236 93 N CA -0.737 52.406 53.050 0.156 0.000 0.774 93 N CB 1.673 40.294 38.487 0.222 0.000 1.534 93 N HN 0.686 nan 8.380 nan 0.000 0.478 94 I N -4.174 116.497 120.570 0.169 0.000 3.239 94 I HA 1.025 5.196 4.170 0.002 0.000 0.314 94 I C -0.148 176.066 176.117 0.162 0.000 1.126 94 I CA -1.217 60.139 61.300 0.092 0.000 0.973 94 I CB 2.130 40.156 38.000 0.043 0.000 1.252 94 I HN 0.830 nan 8.210 nan 0.000 0.463 95 G N 0.916 109.731 108.800 0.025 0.000 2.352 95 G HA2 0.363 4.325 3.960 0.002 0.000 0.303 95 G HA3 0.363 4.325 3.960 0.002 0.000 0.303 95 G C -0.794 174.134 174.900 0.048 0.000 1.593 95 G CA -0.297 44.880 45.100 0.128 0.000 0.963 95 G HN 1.032 nan 8.290 nan 0.000 0.685 96 T N -0.445 114.183 114.554 0.123 0.000 2.849 96 T HA 0.503 4.854 4.350 0.002 0.000 0.284 96 T C 2.011 176.813 174.700 0.169 0.000 1.004 96 T CA -0.101 62.093 62.100 0.157 0.000 1.021 96 T CB 0.986 69.919 68.868 0.107 0.000 1.013 96 T HN 0.601 nan 8.240 nan 0.000 0.527 97 I N 0.516 121.143 120.570 0.094 0.000 2.181 97 I HA -0.278 3.893 4.170 0.002 0.000 0.247 97 I C 2.581 178.712 176.117 0.024 0.000 1.081 97 I CA 1.830 63.099 61.300 -0.052 0.000 1.340 97 I CB -0.545 37.352 38.000 -0.173 0.000 1.036 97 I HN 0.741 nan 8.210 nan 0.000 0.417 98 E N 0.868 121.092 120.200 0.040 0.000 2.028 98 E HA -0.182 4.169 4.350 0.002 0.000 0.190 98 E C 1.082 177.722 176.600 0.067 0.000 0.984 98 E CA 1.400 57.822 56.400 0.037 0.000 0.800 98 E CB -0.144 29.571 29.700 0.025 0.000 0.758 98 E HN 0.608 nan 8.360 nan 0.000 0.448 99 D N -0.548 119.910 120.400 0.097 0.000 2.561 99 D HA -0.052 4.589 4.640 0.002 0.000 0.232 99 D C -0.843 175.564 176.300 0.179 0.000 1.198 99 D CA -0.413 53.649 54.000 0.104 0.000 0.826 99 D CB -0.564 40.282 40.800 0.076 0.000 0.992 99 D HN 0.071 nan 8.370 nan 0.000 0.490 100 Y N 1.615 121.946 120.300 0.052 0.000 2.385 100 Y HA 0.539 5.091 4.550 0.002 0.000 0.341 100 Y C -0.116 175.827 175.900 0.072 0.000 0.965 100 Y CA -1.800 56.352 58.100 0.086 0.000 1.180 100 Y CB 0.758 39.300 38.460 0.138 0.000 1.139 100 Y HN 0.165 nan 8.280 nan 0.000 0.502 101 A N 6.625 129.322 122.820 -0.205 0.000 2.511 101 A HA 0.148 4.469 4.320 0.002 0.000 0.242 101 A C 0.946 178.387 177.584 -0.238 0.000 1.069 101 A CA -0.181 51.746 52.037 -0.183 0.000 0.763 101 A CB 0.137 19.058 19.000 -0.132 0.000 1.001 101 A HN 1.094 nan 8.150 nan 0.000 0.498 102 L N 2.159 123.327 121.223 -0.092 0.000 2.191 102 L HA -0.179 4.163 4.340 0.002 0.000 0.212 102 L C 2.762 179.666 176.870 0.055 0.000 1.103 102 L CA 1.846 56.681 54.840 -0.008 0.000 0.769 102 L CB -0.715 41.342 42.059 -0.003 0.000 0.908 102 L HN 1.015 nan 8.230 nan 0.000 0.438 103 T N -3.778 110.770 114.554 -0.011 0.000 2.904 103 T HA -0.127 4.224 4.350 0.002 0.000 0.267 103 T C 1.559 176.250 174.700 -0.015 0.000 1.059 103 T CA 0.811 62.914 62.100 0.006 0.000 1.137 103 T CB -0.161 68.702 68.868 -0.008 0.000 0.879 103 T HN 0.384 nan 8.240 nan 0.000 0.467 104 E N 0.069 120.202 120.200 -0.112 0.000 2.107 104 E HA -0.063 4.289 4.350 0.002 0.000 0.191 104 E C 1.884 178.457 176.600 -0.044 0.000 0.982 104 E CA 0.821 57.140 56.400 -0.134 0.000 0.809 104 E CB -0.238 29.272 29.700 -0.317 0.000 0.756 104 E HN 0.661 nan 8.360 nan 0.000 0.459 105 W N 1.967 123.105 121.300 -0.269 0.000 2.355 105 W HA -0.211 4.450 4.660 0.002 0.000 0.309 105 W C 1.703 178.259 176.519 0.061 0.000 1.206 105 W CA 1.208 58.564 57.345 0.019 0.000 1.284 105 W CB -0.059 29.436 29.460 0.059 0.000 1.145 105 W HN 0.051 nan 8.180 nan 0.000 0.502 106 Q N 0.734 120.600 119.800 0.110 0.000 2.119 106 Q HA -0.204 4.138 4.340 0.002 0.000 0.201 106 Q C 2.190 178.165 176.000 -0.042 0.000 0.972 106 Q CA 1.751 57.559 55.803 0.008 0.000 0.847 106 Q CB -0.603 28.195 28.738 0.099 0.000 0.903 106 Q HN 0.210 nan 8.270 nan 0.000 0.433 107 R N 0.901 121.398 120.500 -0.006 0.000 2.073 107 R HA -0.052 4.289 4.340 0.002 0.000 0.234 107 R C 2.094 178.393 176.300 -0.002 0.000 1.134 107 R CA 1.267 57.370 56.100 0.006 0.000 0.952 107 R CB -0.887 29.425 30.300 0.021 0.000 0.850 107 R HN 0.333 nan 8.270 nan 0.000 0.433 108 I N -0.271 120.294 120.570 -0.008 0.000 2.394 108 I HA -0.194 3.978 4.170 0.002 0.000 0.251 108 I C 1.305 177.375 176.117 -0.079 0.000 1.136 108 I CA 0.790 62.094 61.300 0.007 0.000 1.425 108 I CB 0.054 38.105 38.000 0.085 0.000 1.079 108 I HN 0.196 nan 8.210 nan 0.000 0.425 109 L N 0.602 121.704 121.223 -0.202 0.000 2.056 109 L HA -0.231 4.110 4.340 0.002 0.000 0.207 109 L C 2.023 178.841 176.870 -0.087 0.000 1.078 109 L CA 1.752 56.457 54.840 -0.225 0.000 0.749 109 L CB -0.840 41.011 42.059 -0.347 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 D N -1.048 119.325 120.400 -0.046 0.000 2.097 110 D HA -0.142 4.499 4.640 0.002 0.000 0.195 110 D C 2.303 178.630 176.300 0.045 0.000 0.989 110 D CA 1.467 55.474 54.000 0.012 0.000 0.827 110 D CB -0.231 40.583 40.800 0.023 0.000 0.966 110 D HN 0.150 nan 8.370 nan 0.000 0.456 111 V N 1.322 121.263 119.914 0.044 0.000 2.273 111 V HA -0.161 3.960 4.120 0.002 0.000 0.242 111 V C 1.902 178.044 176.094 0.080 0.000 1.035 111 V CA 1.481 63.825 62.300 0.073 0.000 1.013 111 V CB -0.548 31.319 31.823 0.072 0.000 0.652 111 V HN 0.050 nan 8.190 nan 0.000 0.452 112 N N -0.224 118.508 118.700 0.054 0.000 2.309 112 N HA -0.065 4.676 4.740 0.002 0.000 0.182 112 N C 1.325 176.845 175.510 0.017 0.000 1.018 112 N CA 1.031 54.104 53.050 0.038 0.000 0.876 112 N CB -0.077 38.420 38.487 0.017 0.000 0.972 112 N HN 0.390 nan 8.380 nan 0.000 0.434 113 L N -0.669 120.558 121.223 0.005 0.000 2.590 113 L HA 0.228 4.569 4.340 0.002 0.000 0.181 113 L C 1.788 178.689 176.870 0.052 0.000 1.134 113 L CA 1.352 56.194 54.840 0.003 0.000 0.850 113 L CB -0.938 41.093 42.059 -0.047 0.000 1.172 113 L HN -0.089 nan 8.230 nan 0.000 0.498 114 T N 0.020 114.608 114.554 0.056 0.000 2.788 114 T HA -0.082 4.269 4.350 0.002 0.000 0.268 114 T C 1.639 176.432 174.700 0.155 0.000 1.044 114 T CA 1.292 63.464 62.100 0.119 0.000 1.139 114 T CB -0.814 68.110 68.868 0.093 0.000 0.867 114 T HN 0.566 nan 8.240 nan 0.000 0.454 115 G N 0.953 109.843 108.800 0.150 0.000 2.440 115 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 115 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 115 G C 1.679 176.688 174.900 0.182 0.000 1.154 115 G CA 0.870 46.110 45.100 0.234 0.000 0.767 115 G HN 0.445 nan 8.290 nan 0.000 0.552 116 V N 0.180 120.164 119.914 0.117 0.000 2.358 116 V HA -0.082 4.039 4.120 0.002 0.000 0.246 116 V C 2.306 178.385 176.094 -0.026 0.000 1.047 116 V CA 1.605 63.933 62.300 0.047 0.000 1.035 116 V CB -0.574 31.282 31.823 0.056 0.000 0.658 116 V HN 0.355 nan 8.190 nan 0.000 0.452 117 F N 0.534 120.412 119.950 -0.121 0.000 2.134 117 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 117 F C 2.040 177.687 175.800 -0.255 0.000 1.097 117 F CA 1.509 59.419 58.000 -0.149 0.000 1.264 117 F CB -0.375 38.571 39.000 -0.091 0.000 1.001 117 F HN 0.023 nan 8.300 nan 0.000 0.479 118 L N -0.398 120.609 121.223 -0.360 0.000 2.083 118 L HA -0.150 4.191 4.340 0.002 0.000 0.209 118 L C 2.756 178.910 176.870 -1.193 0.000 1.083 118 L CA 1.311 55.771 54.840 -0.634 0.000 0.752 118 L CB -1.609 40.260 42.059 -0.316 0.000 0.899 118 L HN 0.325 nan 8.230 nan 0.000 0.433 119 G N 0.309 108.206 108.800 -1.506 0.000 2.418 119 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 119 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 119 G C 1.593 175.939 174.900 -0.923 0.000 1.158 119 G CA 0.566 44.436 45.100 -2.049 0.000 0.771 119 G HN 0.274 nan 8.290 nan 0.000 0.545 120 I N 0.116 120.321 120.570 -0.608 0.000 2.252 120 I HA -0.137 4.035 4.170 0.002 0.000 0.245 120 I C 3.029 178.900 176.117 -0.410 0.000 1.102 120 I CA 0.883 61.950 61.300 -0.389 0.000 1.385 120 I CB -0.193 37.654 38.000 -0.254 0.000 1.064 120 I HN 0.088 nan 8.210 nan 0.000 0.414 121 R N 0.793 120.951 120.500 -0.569 0.000 2.096 121 R HA -0.126 4.215 4.340 0.002 0.000 0.235 121 R C 2.403 178.504 176.300 -0.331 0.000 1.127 121 R CA 1.472 57.287 56.100 -0.475 0.000 0.968 121 R CB -0.450 29.493 30.300 -0.595 0.000 0.861 121 R HN 0.363 nan 8.270 nan 0.000 0.440 122 A N 0.801 123.395 122.820 -0.378 0.000 1.968 122 A HA -0.083 4.239 4.320 0.002 0.000 0.217 122 A C 2.185 179.686 177.584 -0.139 0.000 1.169 122 A CA 1.464 53.370 52.037 -0.218 0.000 0.638 122 A CB -0.228 18.668 19.000 -0.173 0.000 0.812 122 A HN 0.265 nan 8.150 nan 0.000 0.446 123 V N -1.684 118.127 119.914 -0.171 0.000 3.590 123 V HA 0.021 4.142 4.120 0.002 0.000 0.265 123 V C 2.057 178.095 176.094 -0.093 0.000 1.239 123 V CA 0.961 63.201 62.300 -0.101 0.000 1.117 123 V CB -0.807 30.966 31.823 -0.084 0.000 0.818 123 V HN 0.454 nan 8.190 nan 0.000 0.451 124 V N -0.767 119.080 119.914 -0.113 0.000 2.407 124 V HA -0.220 3.901 4.120 0.002 0.000 0.248 124 V C 2.516 178.573 176.094 -0.062 0.000 1.055 124 V CA 2.501 64.750 62.300 -0.085 0.000 1.049 124 V CB -1.172 30.595 31.823 -0.095 0.000 0.662 124 V HN 0.595 nan 8.190 nan 0.000 0.455 125 K N 1.580 121.942 120.400 -0.063 0.000 1.978 125 K HA -0.110 4.211 4.320 0.002 0.000 0.214 125 K C 0.336 176.914 176.600 -0.037 0.000 1.049 125 K CA 2.168 58.428 56.287 -0.045 0.000 0.939 125 K CB -1.294 31.180 32.500 -0.043 0.000 0.721 125 K HN 0.528 nan 8.250 nan 0.000 0.441 126 P HA -0.172 nan 4.420 nan 0.000 0.217 126 P C 1.393 178.670 177.300 -0.039 0.000 1.150 126 P CA 1.611 64.686 63.100 -0.041 0.000 0.832 126 P CB -0.074 31.594 31.700 -0.054 0.000 0.787 127 M N -0.492 119.084 119.600 -0.040 0.000 2.132 127 M HA -0.098 4.383 4.480 0.002 0.000 0.263 127 M C 2.259 178.556 176.300 -0.006 0.000 1.065 127 M CA 1.785 57.073 55.300 -0.020 0.000 1.122 127 M CB -0.555 32.030 32.600 -0.025 0.000 1.365 127 M HN -0.104 nan 8.290 nan 0.000 0.411 128 K N 0.251 120.641 120.400 -0.015 0.000 2.148 128 K HA -0.137 4.184 4.320 0.002 0.000 0.204 128 K C 1.712 178.311 176.600 -0.002 0.000 1.050 128 K CA 1.126 57.407 56.287 -0.010 0.000 0.942 128 K CB -0.058 32.432 32.500 -0.017 0.000 0.724 128 K HN 0.454 nan 8.250 nan 0.000 0.446 129 E N 0.285 120.483 120.200 -0.003 0.000 2.152 129 E HA -0.122 4.229 4.350 0.002 0.000 0.192 129 E C 1.848 178.457 176.600 0.016 0.000 0.983 129 E CA 0.876 57.278 56.400 0.003 0.000 0.818 129 E CB 0.024 29.723 29.700 -0.001 0.000 0.758 129 E HN 0.280 nan 8.360 nan 0.000 0.467 130 A N 0.445 123.281 122.820 0.027 0.000 2.072 130 A HA 0.181 4.502 4.320 0.002 0.000 0.216 130 A C 1.876 179.486 177.584 0.043 0.000 1.156 130 A CA 0.925 52.994 52.037 0.054 0.000 0.701 130 A CB -0.317 18.747 19.000 0.107 0.000 0.816 130 A HN 0.331 nan 8.150 nan 0.000 0.458 131 G N -0.429 108.388 108.800 0.028 0.000 2.147 131 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 131 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 131 G C 0.124 175.038 174.900 0.022 0.000 1.005 131 G CA 0.607 45.719 45.100 0.020 0.000 0.713 131 G HN 1.334 nan 8.290 nan 0.000 0.515 132 R N -1.733 118.789 120.500 0.036 0.000 2.690 132 R HA 0.738 5.079 4.340 0.002 0.000 0.269 132 R C -0.221 176.111 176.300 0.052 0.000 1.037 132 R CA -0.396 55.725 56.100 0.035 0.000 0.877 132 R CB 1.171 31.490 30.300 0.030 0.000 1.255 132 R HN 1.654 nan 8.270 nan 0.000 0.467 133 G N -0.092 108.727 108.800 0.032 0.000 2.361 133 G HA2 0.367 4.329 3.960 0.002 0.000 0.299 133 G HA3 0.367 4.329 3.960 0.002 0.000 0.299 133 G C -1.875 173.025 174.900 -0.001 0.000 1.544 133 G CA -0.323 44.797 45.100 0.033 0.000 0.860 133 G HN 0.549 nan 8.290 nan 0.000 0.610 134 S N -0.092 115.604 115.700 -0.006 0.000 2.733 134 S HA 0.704 5.175 4.470 0.002 0.000 0.294 134 S C -0.567 174.012 174.600 -0.035 0.000 1.149 134 S CA -0.656 57.522 58.200 -0.036 0.000 1.034 134 S CB 0.515 63.678 63.200 -0.062 0.000 1.015 134 S HN 0.600 nan 8.310 nan 0.000 0.486 135 I N 5.554 126.100 120.570 -0.039 0.000 2.354 135 I HA 0.483 4.654 4.170 0.002 0.000 0.292 135 I C -0.692 175.401 176.117 -0.040 0.000 0.989 135 I CA -0.677 60.602 61.300 -0.036 0.000 1.188 135 I CB 1.615 39.591 38.000 -0.039 0.000 1.342 135 I HN 0.549 nan 8.210 nan 0.000 0.457 136 I N 6.299 126.846 120.570 -0.039 0.000 2.382 136 I HA 0.286 4.457 4.170 0.002 0.000 0.285 136 I C -0.571 175.530 176.117 -0.027 0.000 1.007 136 I CA -0.571 60.698 61.300 -0.050 0.000 1.142 136 I CB 0.929 38.877 38.000 -0.087 0.000 1.289 136 I HN 0.487 nan 8.210 nan 0.000 0.453 137 N N 7.175 125.860 118.700 -0.025 0.000 2.426 137 N HA 0.367 5.108 4.740 0.002 0.000 0.275 137 N C -0.475 175.001 175.510 -0.058 0.000 1.019 137 N CA -0.478 52.557 53.050 -0.025 0.000 0.941 137 N CB 2.073 40.545 38.487 -0.025 0.000 1.123 137 N HN 0.383 nan 8.380 nan 0.000 0.486 138 I N 1.345 121.893 120.570 -0.037 0.000 2.308 138 I HA 0.105 4.276 4.170 0.002 0.000 0.293 138 I C 1.319 177.363 176.117 -0.121 0.000 1.078 138 I CA 0.210 61.477 61.300 -0.056 0.000 1.292 138 I CB -0.043 37.977 38.000 0.033 0.000 1.423 138 I HN 0.399 nan 8.210 nan 0.000 0.493 139 S N 5.093 120.624 115.700 -0.282 0.000 3.574 139 S HA 0.742 5.213 4.470 0.002 0.000 0.212 139 S C 0.256 174.702 174.600 -0.258 0.000 1.056 139 S CA 0.368 58.356 58.200 -0.355 0.000 1.501 139 S CB 0.892 63.688 63.200 -0.672 0.000 0.931 139 S HN 0.811 nan 8.310 nan 0.000 0.630 140 S N -0.823 114.740 115.700 -0.229 0.000 2.656 140 S HA 0.236 4.707 4.470 0.002 0.000 0.265 140 S C 0.612 175.273 174.600 0.102 0.000 1.110 140 S CA -0.189 58.006 58.200 -0.009 0.000 0.821 140 S CB -0.315 62.930 63.200 0.075 0.000 1.099 140 S HN 0.995 nan 8.310 nan 0.000 0.471 141 I N -1.788 118.822 120.570 0.066 0.000 3.001 141 I HA 0.171 4.342 4.170 0.002 0.000 0.268 141 I C 1.362 177.490 176.117 0.019 0.000 1.267 141 I CA 1.090 62.386 61.300 -0.006 0.000 1.472 141 I CB -0.645 37.263 38.000 -0.154 0.000 1.089 141 I HN 0.603 nan 8.210 nan 0.000 0.468 142 E N 1.930 122.191 120.200 0.101 0.000 2.511 142 E HA 0.040 4.391 4.350 0.002 0.000 0.196 142 E C 1.940 178.632 176.600 0.154 0.000 1.066 142 E CA 0.746 57.257 56.400 0.185 0.000 0.871 142 E CB 0.023 29.910 29.700 0.312 0.000 0.863 142 E HN 0.655 nan 8.360 nan 0.000 0.520 143 G N -0.754 108.020 108.800 -0.043 0.000 3.233 143 G HA2 0.134 4.095 3.960 0.002 0.000 0.234 143 G HA3 0.134 4.095 3.960 0.002 0.000 0.234 143 G C 0.903 175.175 174.900 -1.046 0.000 1.137 143 G CA -0.097 44.769 45.100 -0.390 0.000 0.763 143 G HN 0.159 nan 8.290 nan 0.000 0.549 144 L N -1.144 119.781 121.223 -0.496 0.000 2.730 144 L HA 0.546 4.887 4.340 0.002 0.000 0.236 144 L C 0.952 177.846 176.870 0.040 0.000 1.061 144 L CA 0.317 54.925 54.840 -0.387 0.000 0.898 144 L CB 0.517 42.424 42.059 -0.253 0.000 1.270 144 L HN 0.182 nan 8.230 nan 0.000 0.500 145 A N -0.417 122.529 122.820 0.210 0.000 2.593 145 A HA 0.738 5.059 4.320 0.002 0.000 0.290 145 A C -0.579 177.186 177.584 0.302 0.000 1.126 145 A CA 0.009 52.208 52.037 0.270 0.000 0.695 145 A CB 0.832 19.899 19.000 0.113 0.000 1.290 145 A HN 0.025 nan 8.150 nan 0.000 0.414 146 G N -0.790 108.127 108.800 0.195 0.000 2.502 146 G HA2 0.593 4.554 3.960 0.002 0.000 0.305 146 G HA3 0.593 4.554 3.960 0.002 0.000 0.305 146 G C -0.580 174.401 174.900 0.135 0.000 1.190 146 G CA -0.150 45.042 45.100 0.152 0.000 0.933 146 G HN 0.865 nan 8.290 nan 0.000 0.503 147 T N -0.589 114.029 114.554 0.106 0.000 2.956 147 T HA 0.351 4.702 4.350 0.002 0.000 0.312 147 T C -0.183 174.516 174.700 -0.002 0.000 1.151 147 T CA -0.400 61.750 62.100 0.083 0.000 1.024 147 T CB 1.890 70.832 68.868 0.124 0.000 1.140 147 T HN 0.393 nan 8.240 nan 0.000 0.473 148 V N 2.372 122.286 119.914 0.000 0.000 2.740 148 V HA 0.378 4.500 4.120 0.002 0.000 0.303 148 V C 1.275 177.289 176.094 -0.133 0.000 1.054 148 V CA 0.801 63.081 62.300 -0.032 0.000 1.106 148 V CB 0.435 32.267 31.823 0.015 0.000 0.957 148 V HN 1.411 nan 8.190 nan 0.000 0.486 149 A N 2.967 125.639 122.820 -0.248 0.000 2.832 149 A HA -0.254 4.067 4.320 0.002 0.000 0.280 149 A C 0.845 178.182 177.584 -0.412 0.000 1.464 149 A CA 0.910 52.768 52.037 -0.298 0.000 0.804 149 A CB -1.862 17.095 19.000 -0.072 0.000 1.020 149 A HN 1.145 nan 8.150 nan 0.000 0.563 150 C N -0.105 118.834 119.300 -0.601 0.000 2.887 150 C HA 0.420 4.881 4.460 0.002 0.000 0.240 150 C C 1.654 176.502 174.990 -0.237 0.000 1.872 150 C CA -0.042 58.812 59.018 -0.273 0.000 1.626 150 C CB -1.298 26.416 27.740 -0.042 0.000 3.115 150 C HN 0.674 nan 8.230 nan 0.000 0.488 151 H N -0.097 118.950 119.070 -0.040 0.000 2.321 151 H HA -0.043 4.514 4.556 0.002 0.000 0.300 151 H C 2.285 177.759 175.328 0.243 0.000 1.087 151 H CA 1.822 57.912 56.048 0.070 0.000 1.319 151 H CB -0.572 29.193 29.762 0.005 0.000 1.379 151 H HN 0.604 nan 8.280 nan 0.000 0.501 152 G N 0.047 109.043 108.800 0.326 0.000 2.404 152 G HA2 -0.294 3.667 3.960 0.002 0.000 0.215 152 G HA3 -0.294 3.667 3.960 0.002 0.000 0.215 152 G C 1.732 176.741 174.900 0.182 0.000 1.174 152 G CA 0.605 45.889 45.100 0.307 0.000 0.780 152 G HN 0.374 nan 8.290 nan 0.000 0.537 153 Y N 1.870 122.225 120.300 0.092 0.000 2.145 153 Y HA -0.130 4.422 4.550 0.002 0.000 0.286 153 Y C 3.178 179.146 175.900 0.114 0.000 1.145 153 Y CA 2.132 60.284 58.100 0.087 0.000 1.148 153 Y CB -0.481 38.033 38.460 0.090 0.000 0.981 153 Y HN 0.194 nan 8.280 nan 0.000 0.507 154 T N 0.403 115.081 114.554 0.207 0.000 2.708 154 T HA -0.209 4.142 4.350 0.002 0.000 0.266 154 T C 2.115 176.935 174.700 0.199 0.000 1.037 154 T CA 1.502 63.724 62.100 0.203 0.000 1.146 154 T CB -0.803 68.183 68.868 0.196 0.000 0.865 154 T HN 0.473 nan 8.240 nan 0.000 0.435 155 A N 1.760 124.666 122.820 0.143 0.000 1.883 155 A HA -0.159 4.162 4.320 0.002 0.000 0.217 155 A C 2.642 180.268 177.584 0.070 0.000 1.186 155 A CA 2.465 54.569 52.037 0.111 0.000 0.624 155 A CB -1.327 17.760 19.000 0.145 0.000 0.822 155 A HN 0.648 nan 8.150 nan 0.000 0.444 156 T N -2.785 111.758 114.554 -0.019 0.000 2.857 156 T HA -0.072 4.279 4.350 0.002 0.000 0.266 156 T C 1.773 176.440 174.700 -0.055 0.000 1.048 156 T CA 1.350 63.414 62.100 -0.061 0.000 1.139 156 T CB -0.165 68.640 68.868 -0.104 0.000 0.874 156 T HN 0.256 nan 8.240 nan 0.000 0.455 157 K N 0.400 120.738 120.400 -0.103 0.000 2.148 157 K HA 0.167 4.488 4.320 0.002 0.000 0.204 157 K C 1.797 178.384 176.600 -0.021 0.000 1.050 157 K CA 0.653 56.857 56.287 -0.139 0.000 0.942 157 K CB -0.681 31.653 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 -0.086 4.442 4.527 0.001 0.000 0.298 158 F C 2.335 178.135 175.800 -0.000 0.000 1.090 158 F CA 1.068 59.071 58.000 0.005 0.000 1.323 158 F CB -0.381 38.629 39.000 0.015 0.000 1.028 158 F HN -0.014 nan 8.300 nan 0.000 0.492 159 A N -0.448 122.469 122.820 0.161 0.000 1.902 159 A HA -0.131 4.190 4.320 0.002 0.000 0.217 159 A C 2.318 179.919 177.584 0.028 0.000 1.181 159 A CA 1.826 53.906 52.037 0.073 0.000 0.623 159 A CB -1.216 17.799 19.000 0.026 0.000 0.818 159 A HN 0.163 nan 8.150 nan 0.000 0.443 160 V N 0.194 120.110 119.914 0.003 0.000 2.407 160 V HA -0.251 3.870 4.120 0.002 0.000 0.248 160 V C 2.651 178.741 176.094 -0.006 0.000 1.055 160 V CA 2.237 64.528 62.300 -0.014 0.000 1.049 160 V CB -0.816 30.977 31.823 -0.051 0.000 0.662 160 V HN 0.690 nan 8.190 nan 0.000 0.455 161 R N 0.257 120.758 120.500 0.001 0.000 2.081 161 R HA -0.126 4.215 4.340 0.002 0.000 0.235 161 R C 2.294 178.612 176.300 0.031 0.000 1.131 161 R CA 1.829 57.951 56.100 0.036 0.000 0.960 161 R CB -0.645 29.668 30.300 0.021 0.000 0.856 161 R HN 0.519 nan 8.270 nan 0.000 0.436 162 G N 1.125 109.945 108.800 0.033 0.000 2.394 162 G HA2 -0.228 3.734 3.960 0.002 0.000 0.215 162 G HA3 -0.228 3.734 3.960 0.002 0.000 0.215 162 G C 1.305 176.216 174.900 0.018 0.000 1.165 162 G CA 0.407 45.526 45.100 0.031 0.000 0.784 162 G HN 0.301 nan 8.290 nan 0.000 0.535 163 L N 1.224 122.456 121.223 0.014 0.000 2.127 163 L HA -0.019 4.322 4.340 0.002 0.000 0.211 163 L C 2.823 179.710 176.870 0.027 0.000 1.089 163 L CA 2.268 57.117 54.840 0.014 0.000 0.757 163 L CB -0.836 41.234 42.059 0.018 0.000 0.899 163 L HN 0.168 nan 8.230 nan 0.000 0.434 164 T N -0.533 114.036 114.554 0.025 0.000 2.746 164 T HA -0.192 4.160 4.350 0.002 0.000 0.267 164 T C 1.859 176.573 174.700 0.024 0.000 1.039 164 T CA 1.772 63.889 62.100 0.027 0.000 1.142 164 T CB -0.092 68.799 68.868 0.039 0.000 0.866 164 T HN 0.401 nan 8.240 nan 0.000 0.444 165 K N 1.275 121.687 120.400 0.020 0.000 2.031 165 K HA -0.045 4.276 4.320 0.002 0.000 0.205 165 K C 2.866 179.470 176.600 0.007 0.000 1.049 165 K CA 1.553 57.846 56.287 0.011 0.000 0.939 165 K CB -0.228 32.276 32.500 0.006 0.000 0.717 165 K HN 0.399 nan 8.250 nan 0.000 0.438 166 S N 1.012 116.718 115.700 0.010 0.000 2.368 166 S HA -0.162 4.309 4.470 0.002 0.000 0.225 166 S C 2.276 176.886 174.600 0.016 0.000 1.030 166 S CA 1.772 59.978 58.200 0.010 0.000 0.999 166 S CB -0.992 62.213 63.200 0.008 0.000 0.844 166 S HN 0.424 nan 8.310 nan 0.000 0.459 167 T N 0.038 114.606 114.554 0.025 0.000 2.904 167 T HA 0.253 4.605 4.350 0.002 0.000 0.267 167 T C 2.000 176.703 174.700 0.007 0.000 1.059 167 T CA 0.932 63.047 62.100 0.025 0.000 1.137 167 T CB -0.785 68.103 68.868 0.033 0.000 0.879 167 T HN 0.552 nan 8.240 nan 0.000 0.467 168 A N 1.781 124.603 122.820 0.003 0.000 1.902 168 A HA 0.176 4.497 4.320 0.002 0.000 0.217 168 A C 2.425 180.001 177.584 -0.013 0.000 1.181 168 A CA 1.224 53.257 52.037 -0.007 0.000 0.623 168 A CB -0.862 18.135 19.000 -0.005 0.000 0.818 168 A HN 0.544 nan 8.150 nan 0.000 0.443 169 L N -1.051 120.166 121.223 -0.009 0.000 2.093 169 L HA -0.168 4.173 4.340 0.002 0.000 0.208 169 L C 2.646 179.511 176.870 -0.007 0.000 1.085 169 L CA 1.789 56.623 54.840 -0.011 0.000 0.755 169 L CB -0.476 41.578 42.059 -0.008 0.000 0.904 169 L HN 0.583 nan 8.230 nan 0.000 0.435 170 E N 0.642 120.841 120.200 -0.002 0.000 2.072 170 E HA -0.161 4.190 4.350 0.002 0.000 0.190 170 E C 2.225 178.823 176.600 -0.005 0.000 0.982 170 E CA 0.818 57.218 56.400 0.000 0.000 0.803 170 E CB 0.100 29.805 29.700 0.008 0.000 0.755 170 E HN 0.456 nan 8.360 nan 0.000 0.453 171 L N -0.235 120.983 121.223 -0.008 0.000 2.446 171 L HA 0.158 4.499 4.340 0.002 0.000 0.219 171 L C 2.396 179.258 176.870 -0.013 0.000 1.116 171 L CA 0.337 55.169 54.840 -0.013 0.000 0.844 171 L CB -0.222 41.826 42.059 -0.018 0.000 0.970 171 L HN 0.245 nan 8.230 nan 0.000 0.457 172 G N 1.874 110.665 108.800 -0.015 0.000 2.529 172 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 172 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 172 G C -0.588 174.305 174.900 -0.010 0.000 1.177 172 G CA 0.854 45.942 45.100 -0.019 0.000 0.773 172 G HN 0.316 nan 8.290 nan 0.000 0.573 173 P HA 0.014 nan 4.420 nan 0.000 0.221 173 P C 1.694 178.994 177.300 0.001 0.000 1.145 173 P CA 1.208 64.308 63.100 -0.000 0.000 0.795 173 P CB 0.089 31.789 31.700 -0.000 0.000 0.775 174 S N -1.951 113.748 115.700 -0.003 0.000 2.575 174 S HA 0.304 4.775 4.470 0.002 0.000 0.215 174 S C 1.489 176.089 174.600 0.001 0.000 0.966 174 S CA 0.534 58.733 58.200 -0.002 0.000 0.911 174 S CB -0.461 62.735 63.200 -0.006 0.000 0.780 174 S HN 0.320 nan 8.310 nan 0.000 0.514 175 G N 1.656 110.456 108.800 0.000 0.000 2.136 175 G HA2 -0.233 3.728 3.960 0.002 0.000 0.242 175 G HA3 -0.233 3.728 3.960 0.002 0.000 0.242 175 G C -0.036 174.862 174.900 -0.003 0.000 0.989 175 G CA -0.190 44.912 45.100 0.002 0.000 0.682 175 G HN 0.511 nan 8.290 nan 0.000 0.522 176 I N 0.726 121.291 120.570 -0.009 0.000 2.336 176 I HA 0.465 4.636 4.170 0.002 0.000 0.292 176 I C 0.764 176.868 176.117 -0.021 0.000 0.991 176 I CA -0.821 60.471 61.300 -0.014 0.000 1.227 176 I CB 1.230 39.219 38.000 -0.017 0.000 1.366 176 I HN -0.001 nan 8.210 nan 0.000 0.466 177 R N 4.969 125.453 120.500 -0.026 0.000 2.474 177 R HA 0.740 5.081 4.340 0.002 0.000 0.295 177 R C -1.235 175.048 176.300 -0.027 0.000 0.980 177 R CA -0.818 55.264 56.100 -0.031 0.000 0.934 177 R CB 2.194 32.469 30.300 -0.042 0.000 1.101 177 R HN 0.332 nan 8.270 nan 0.000 0.469 178 V N 3.199 123.105 119.914 -0.014 0.000 2.525 178 V HA 0.392 4.513 4.120 0.002 0.000 0.299 178 V C -0.591 175.519 176.094 0.025 0.000 1.034 178 V CA -0.933 61.364 62.300 -0.005 0.000 0.863 178 V CB 1.646 33.467 31.823 -0.003 0.000 0.999 178 V HN 0.788 nan 8.190 nan 0.000 0.423 179 N N 1.892 120.610 118.700 0.031 0.000 2.357 179 N HA 0.623 5.365 4.740 0.002 0.000 0.284 179 N C -0.871 174.694 175.510 0.092 0.000 1.236 179 N CA -0.518 52.597 53.050 0.108 0.000 0.774 179 N CB 2.615 41.182 38.487 0.134 0.000 1.534 179 N HN 0.732 nan 8.380 nan 0.000 0.478 180 S N 0.028 115.833 115.700 0.176 0.000 2.503 180 S HA 0.673 5.144 4.470 0.002 0.000 0.301 180 S C -0.290 174.407 174.600 0.161 0.000 1.087 180 S CA -0.753 57.502 58.200 0.092 0.000 1.042 180 S CB 1.173 64.416 63.200 0.071 0.000 1.043 180 S HN 0.420 nan 8.310 nan 0.000 0.489 181 I N 2.331 122.885 120.570 -0.027 0.000 2.377 181 I HA 0.335 4.506 4.170 0.002 0.000 0.293 181 I C -0.915 175.103 176.117 -0.165 0.000 0.987 181 I CA -0.718 60.609 61.300 0.045 0.000 1.185 181 I CB 1.426 39.429 38.000 0.006 0.000 1.341 181 I HN 0.748 nan 8.210 nan 0.000 0.455 182 H N 5.898 124.992 119.070 0.040 0.000 2.736 182 H HA 0.330 4.887 4.556 0.002 0.000 0.271 182 H C -2.495 172.834 175.328 0.002 0.000 1.184 182 H CA -1.741 54.305 56.048 -0.003 0.000 1.378 182 H CB 0.525 30.257 29.762 -0.050 0.000 1.428 182 H HN 0.303 nan 8.280 nan 0.000 0.500 183 P HA 0.241 nan 4.420 nan 0.000 0.281 183 P C 0.586 177.914 177.300 0.045 0.000 1.264 183 P CA -0.387 62.754 63.100 0.068 0.000 0.824 183 P CB 2.081 33.828 31.700 0.078 0.000 1.092 184 G N 0.655 109.466 108.800 0.019 0.000 2.829 184 G HA2 0.329 4.290 3.960 0.002 0.000 0.173 184 G HA3 0.329 4.290 3.960 0.002 0.000 0.173 184 G C -0.614 174.362 174.900 0.127 0.000 1.476 184 G CA -0.453 44.633 45.100 -0.024 0.000 1.072 184 G HN 0.491 nan 8.290 nan 0.000 0.577 185 L N 0.549 121.914 121.223 0.236 0.000 2.418 185 L HA 0.486 4.827 4.340 0.002 0.000 0.274 185 L C -0.289 176.638 176.870 0.094 0.000 1.135 185 L CA 0.029 54.991 54.840 0.203 0.000 0.870 185 L CB 0.915 43.096 42.059 0.204 0.000 1.154 185 L HN 0.079 nan 8.230 nan 0.000 0.462 186 V N 5.041 124.992 119.914 0.060 0.000 2.680 186 V HA 0.366 4.487 4.120 0.002 0.000 0.309 186 V C -0.086 176.011 176.094 0.005 0.000 1.052 186 V CA -1.113 61.208 62.300 0.036 0.000 0.908 186 V CB 1.811 33.662 31.823 0.046 0.000 1.001 186 V HN 0.596 nan 8.190 nan 0.000 0.431 187 K N 3.657 124.055 120.400 -0.002 0.000 2.237 187 K HA 0.387 4.709 4.320 0.002 0.000 0.283 187 K C 0.189 176.782 176.600 -0.013 0.000 1.080 187 K CA 0.029 56.306 56.287 -0.017 0.000 0.965 187 K CB 0.117 32.610 32.500 -0.013 0.000 1.098 187 K HN 0.956 nan 8.250 nan 0.000 0.434 188 T N -1.579 112.966 114.554 -0.014 0.000 2.841 188 T HA 0.333 4.684 4.350 0.002 0.000 0.296 188 T C -2.213 172.496 174.700 0.014 0.000 1.166 188 T CA -1.691 60.408 62.100 -0.002 0.000 1.007 188 T CB 1.799 70.670 68.868 0.004 0.000 1.253 188 T HN 0.096 nan 8.240 nan 0.000 0.511 189 P HA -0.079 nan 4.420 nan 0.000 0.222 189 P C 1.515 178.880 177.300 0.107 0.000 1.147 189 P CA 0.834 63.972 63.100 0.062 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 0.091 0.000 2.374 190 M HA -0.043 4.438 4.480 0.002 0.000 0.264 190 M C 0.626 177.016 176.300 0.149 0.000 1.067 190 M CA 1.901 57.281 55.300 0.133 0.000 1.103 190 M CB -0.253 32.404 32.600 0.095 0.000 1.402 190 M HN -0.026 nan 8.290 nan 0.000 0.444 191 T N -3.942 110.606 114.554 -0.009 0.000 3.337 191 T HA 0.154 4.505 4.350 0.002 0.000 0.299 191 T C 0.230 174.725 174.700 -0.341 0.000 0.998 191 T CA 0.016 61.934 62.100 -0.304 0.000 0.948 191 T CB -0.420 68.284 68.868 -0.274 0.000 1.170 191 T HN 0.419 nan 8.240 nan 0.000 0.508 192 D N 0.800 121.148 120.400 -0.088 0.000 2.348 192 D HA -0.105 4.537 4.640 0.002 0.000 0.216 192 D C 1.531 177.828 176.300 -0.005 0.000 0.970 192 D CA 0.205 54.184 54.000 -0.035 0.000 0.889 192 D CB -0.447 40.382 40.800 0.049 0.000 0.912 192 D HN 0.782 nan 8.370 nan 0.000 0.524 193 W N 0.595 121.880 121.300 -0.025 0.000 3.290 193 W HA 0.372 5.033 4.660 0.002 0.000 0.287 193 W C -0.745 175.750 176.519 -0.039 0.000 1.288 193 W CA -0.532 56.797 57.345 -0.028 0.000 1.725 193 W CB -0.463 28.981 29.460 -0.027 0.000 1.103 193 W HN -0.256 nan 8.180 nan 0.000 0.670 194 V N 5.127 124.616 119.914 -0.709 0.000 2.439 194 V HA 0.237 4.359 4.120 0.002 0.000 0.282 194 V C -1.484 174.407 176.094 -0.338 0.000 1.039 194 V CA -1.890 59.994 62.300 -0.694 0.000 0.913 194 V CB 1.145 32.384 31.823 -0.973 0.000 0.983 194 V HN -0.236 nan 8.190 nan 0.000 0.460 195 P HA 0.111 nan 4.420 nan 0.000 0.267 195 P C 0.479 177.683 177.300 -0.160 0.000 1.205 195 P CA 0.075 63.087 63.100 -0.147 0.000 0.765 195 P CB 0.822 32.457 31.700 -0.108 0.000 0.828 196 E N 1.440 121.575 120.200 -0.108 0.000 2.393 196 E HA -0.178 4.173 4.350 0.002 0.000 0.201 196 E C 0.596 177.163 176.600 -0.055 0.000 1.025 196 E CA 1.104 57.457 56.400 -0.079 0.000 0.856 196 E CB 0.005 29.677 29.700 -0.045 0.000 0.771 196 E HN 0.602 nan 8.360 nan 0.000 0.526 197 D N -0.109 120.253 120.400 -0.064 0.000 2.670 197 D HA -0.005 4.636 4.640 0.002 0.000 0.255 197 D C 1.195 177.456 176.300 -0.065 0.000 1.286 197 D CA -0.271 53.710 54.000 -0.033 0.000 0.830 197 D CB -0.124 40.667 40.800 -0.015 0.000 1.065 197 D HN 0.098 nan 8.370 nan 0.000 0.486 198 I N -0.268 120.202 120.570 -0.166 0.000 2.361 198 I HA 0.043 4.215 4.170 0.002 0.000 0.251 198 I C 0.047 176.011 176.117 -0.256 0.000 1.133 198 I CA 0.950 62.081 61.300 -0.282 0.000 1.413 198 I CB -0.006 37.692 38.000 -0.503 0.000 1.073 198 I HN -0.111 nan 8.210 nan 0.000 0.424 199 F N 0.624 120.558 119.950 -0.026 0.000 2.397 199 F HA 0.366 4.894 4.527 0.002 0.000 0.331 199 F C 0.570 176.369 175.800 -0.003 0.000 1.090 199 F CA -0.897 57.096 58.000 -0.011 0.000 1.065 199 F CB 0.768 39.763 39.000 -0.008 0.000 1.184 199 F HN -0.163 nan 8.300 nan 0.000 0.499 200 Q N 2.167 122.109 119.800 0.236 0.000 2.307 200 Q HA 0.248 4.590 4.340 0.002 0.000 0.259 200 Q C -0.216 175.848 176.000 0.106 0.000 0.998 200 Q CA -0.332 55.550 55.803 0.131 0.000 0.923 200 Q CB 1.100 29.902 28.738 0.107 0.000 1.196 200 Q HN 0.684 nan 8.270 nan 0.000 0.416 201 T N -1.892 112.712 114.554 0.083 0.000 2.930 201 T HA 0.637 4.988 4.350 0.002 0.000 0.290 201 T C 0.588 175.310 174.700 0.038 0.000 1.052 201 T CA -0.457 61.675 62.100 0.053 0.000 1.017 201 T CB 1.718 70.620 68.868 0.057 0.000 1.137 201 T HN 0.447 nan 8.240 nan 0.000 0.511 202 A N 0.522 123.357 122.820 0.024 0.000 2.021 202 A HA 0.310 4.631 4.320 0.002 0.000 0.216 202 A C 2.040 179.634 177.584 0.017 0.000 1.163 202 A CA 0.309 52.358 52.037 0.019 0.000 0.676 202 A CB -0.721 18.286 19.000 0.011 0.000 0.818 202 A HN 0.803 nan 8.150 nan 0.000 0.453 203 L N -0.974 120.259 121.223 0.017 0.000 2.492 203 L HA 0.164 4.505 4.340 0.002 0.000 0.223 203 L C 1.532 178.412 176.870 0.018 0.000 1.132 203 L CA 0.530 55.379 54.840 0.015 0.000 0.850 203 L CB -0.432 41.635 42.059 0.013 0.000 0.966 203 L HN 0.535 nan 8.230 nan 0.000 0.454 204 G N 2.107 110.922 108.800 0.024 0.000 2.272 204 G HA2 -0.283 3.678 3.960 0.002 0.000 0.280 204 G HA3 -0.283 3.678 3.960 0.002 0.000 0.280 204 G C 0.137 175.050 174.900 0.022 0.000 1.067 204 G CA 0.657 45.772 45.100 0.024 0.000 0.902 204 G HN 0.635 nan 8.290 nan 0.000 0.500 205 R N -2.256 118.261 120.500 0.028 0.000 2.765 205 R HA 0.748 5.089 4.340 0.002 0.000 0.277 205 R C -0.129 176.191 176.300 0.033 0.000 1.028 205 R CA -0.498 55.616 56.100 0.023 0.000 0.860 205 R CB 0.114 30.423 30.300 0.016 0.000 1.270 205 R HN 1.301 nan 8.270 nan 0.000 0.484 206 A N 1.016 123.852 122.820 0.026 0.000 2.271 206 A HA 0.794 5.115 4.320 0.002 0.000 0.288 206 A C -0.015 177.586 177.584 0.028 0.000 1.094 206 A CA -0.149 51.908 52.037 0.034 0.000 0.828 206 A CB 0.764 19.772 19.000 0.014 0.000 1.091 206 A HN 0.919 nan 8.150 nan 0.000 0.493 207 A N 0.361 123.202 122.820 0.034 0.000 2.293 207 A HA 0.609 4.931 4.320 0.002 0.000 0.302 207 A C -0.099 177.499 177.584 0.022 0.000 1.119 207 A CA -0.534 51.520 52.037 0.030 0.000 0.823 207 A CB 0.265 19.288 19.000 0.038 0.000 1.097 207 A HN 0.749 nan 8.150 nan 0.000 0.491 208 E N 1.981 122.193 120.200 0.020 0.000 2.266 208 E HA 0.225 4.576 4.350 0.002 0.000 0.277 208 E C -1.656 174.957 176.600 0.022 0.000 1.018 208 E CA -2.007 54.402 56.400 0.014 0.000 0.840 208 E CB 0.879 30.586 29.700 0.011 0.000 1.082 208 E HN 0.399 nan 8.360 nan 0.000 0.395 209 P HA -0.177 nan 4.420 nan 0.000 0.217 209 P C 1.435 178.762 177.300 0.045 0.000 1.148 209 P CA 0.791 63.901 63.100 0.017 0.000 0.828 209 P CB 0.321 32.005 31.700 -0.026 0.000 0.783 210 V N 0.622 120.555 119.914 0.033 0.000 2.594 210 V HA -0.202 3.919 4.120 0.002 0.000 0.253 210 V C 2.226 178.352 176.094 0.054 0.000 1.069 210 V CA 1.833 64.160 62.300 0.045 0.000 1.082 210 V CB -1.050 30.787 31.823 0.024 0.000 0.680 210 V HN 0.082 nan 8.190 nan 0.000 0.469 211 E N -0.609 119.619 120.200 0.045 0.000 2.204 211 E HA -0.142 4.209 4.350 0.002 0.000 0.194 211 E C 2.094 178.726 176.600 0.054 0.000 0.989 211 E CA 1.409 57.833 56.400 0.040 0.000 0.824 211 E CB 0.005 29.725 29.700 0.032 0.000 0.756 211 E HN 0.589 nan 8.360 nan 0.000 0.477 212 V N 0.230 120.196 119.914 0.086 0.000 2.725 212 V HA -0.116 4.005 4.120 0.002 0.000 0.247 212 V C 2.110 178.264 176.094 0.100 0.000 1.058 212 V CA 1.118 63.482 62.300 0.108 0.000 1.080 212 V CB 0.123 32.046 31.823 0.166 0.000 0.713 212 V HN 0.149 nan 8.190 nan 0.000 0.465 213 S N 1.033 116.835 115.700 0.169 0.000 2.382 213 S HA -0.180 4.292 4.470 0.002 0.000 0.228 213 S C 1.892 176.505 174.600 0.022 0.000 1.027 213 S CA 1.339 59.624 58.200 0.141 0.000 0.991 213 S CB -0.408 62.930 63.200 0.231 0.000 0.823 213 S HN 0.601 nan 8.310 nan 0.000 0.469 214 N N 1.450 120.171 118.700 0.033 0.000 2.149 214 N HA -0.061 4.680 4.740 0.002 0.000 0.188 214 N C 1.578 177.100 175.510 0.020 0.000 1.019 214 N CA 0.724 53.787 53.050 0.022 0.000 0.857 214 N CB -0.507 37.991 38.487 0.018 0.000 0.997 214 N HN 0.268 nan 8.380 nan 0.000 0.426 215 L N 0.755 121.980 121.223 0.004 0.000 2.156 215 L HA 0.029 4.370 4.340 0.002 0.000 0.208 215 L C 1.967 178.806 176.870 -0.051 0.000 1.095 215 L CA 0.980 55.821 54.840 0.002 0.000 0.770 215 L CB -0.421 41.640 42.059 0.004 0.000 0.914 215 L HN -0.137 nan 8.230 nan 0.000 0.439 216 V N -1.302 118.537 119.914 -0.126 0.000 2.358 216 V HA -0.246 3.875 4.120 0.002 0.000 0.246 216 V C 2.490 178.505 176.094 -0.133 0.000 1.047 216 V CA 1.585 63.759 62.300 -0.210 0.000 1.035 216 V CB -0.376 31.187 31.823 -0.432 0.000 0.658 216 V HN 0.302 nan 8.190 nan 0.000 0.452 217 V N -0.785 119.086 119.914 -0.071 0.000 2.295 217 V HA -0.302 3.819 4.120 0.002 0.000 0.246 217 V C 2.223 178.296 176.094 -0.034 0.000 1.049 217 V CA 2.485 64.760 62.300 -0.041 0.000 1.024 217 V CB -0.829 30.991 31.823 -0.003 0.000 0.648 217 V HN 0.661 nan 8.190 nan 0.000 0.447 218 Y N 0.576 120.811 120.300 -0.107 0.000 2.128 218 Y HA -0.227 4.324 4.550 0.003 0.000 0.284 218 Y C 2.187 177.996 175.900 -0.150 0.000 1.154 218 Y CA 1.697 59.731 58.100 -0.110 0.000 1.149 218 Y CB -0.308 38.087 38.460 -0.109 0.000 0.976 218 Y HN 0.145 nan 8.280 nan 0.000 0.505 219 L N -0.581 120.455 121.223 -0.311 0.000 2.217 219 L HA -0.127 4.214 4.340 0.002 0.000 0.211 219 L C 2.626 179.321 176.870 -0.292 0.000 1.107 219 L CA 0.907 55.502 54.840 -0.408 0.000 0.783 219 L CB -0.757 41.083 42.059 -0.365 0.000 0.919 219 L HN 0.345 nan 8.230 nan 0.000 0.442 220 A N -0.296 122.399 122.820 -0.208 0.000 1.970 220 A HA -0.038 4.283 4.320 0.002 0.000 0.216 220 A C 1.598 179.096 177.584 -0.143 0.000 1.170 220 A CA 0.812 52.765 52.037 -0.141 0.000 0.645 220 A CB -0.330 18.612 19.000 -0.097 0.000 0.816 220 A HN 0.452 nan 8.150 nan 0.000 0.447 221 S N -0.113 115.479 115.700 -0.180 0.000 2.608 221 S HA 0.157 4.629 4.470 0.002 0.000 0.261 221 S C 0.106 174.593 174.600 -0.189 0.000 1.314 221 S CA -0.002 58.102 58.200 -0.160 0.000 0.992 221 S CB 0.530 63.648 63.200 -0.138 0.000 0.935 221 S HN 0.316 nan 8.310 nan 0.000 0.564 222 D N 0.350 120.669 120.400 -0.135 0.000 2.349 222 D HA 0.050 4.692 4.640 0.002 0.000 0.224 222 D C 1.330 177.560 176.300 -0.116 0.000 1.029 222 D CA 0.397 54.329 54.000 -0.113 0.000 0.879 222 D CB -0.076 40.679 40.800 -0.075 0.000 0.906 222 D HN 0.701 nan 8.370 nan 0.000 0.528 223 E N 0.404 120.509 120.200 -0.158 0.000 2.153 223 E HA -0.101 4.250 4.350 0.002 0.000 0.194 223 E C 1.476 177.971 176.600 -0.174 0.000 0.988 223 E CA 0.889 57.223 56.400 -0.109 0.000 0.811 223 E CB 0.111 29.791 29.700 -0.033 0.000 0.746 223 E HN 0.119 nan 8.360 nan 0.000 0.466 224 S N 0.273 115.704 115.700 -0.449 0.000 2.685 224 S HA 0.047 4.518 4.470 0.002 0.000 0.240 224 S C 1.562 176.094 174.600 -0.112 0.000 0.967 224 S CA 0.215 58.188 58.200 -0.378 0.000 1.009 224 S CB 0.055 62.795 63.200 -0.766 0.000 0.776 224 S HN 0.192 nan 8.310 nan 0.000 0.467 225 S N 0.575 116.248 115.700 -0.045 0.000 2.423 225 S HA -0.231 4.240 4.470 0.002 0.000 0.238 225 S C 1.137 175.812 174.600 0.127 0.000 1.028 225 S CA 0.894 59.109 58.200 0.026 0.000 1.000 225 S CB -0.824 62.400 63.200 0.040 0.000 0.797 225 S HN 0.684 nan 8.310 nan 0.000 0.487 226 Y N 1.773 122.079 120.300 0.010 0.000 2.524 226 Y HA 0.492 5.043 4.550 0.002 0.000 0.266 226 Y C 0.170 176.108 175.900 0.064 0.000 1.180 226 Y CA -0.950 57.169 58.100 0.033 0.000 1.244 226 Y CB 0.279 38.761 38.460 0.037 0.000 1.125 226 Y HN 0.182 nan 8.280 nan 0.000 0.524 227 S N 0.259 116.000 115.700 0.068 0.000 2.433 227 S HA 0.545 5.016 4.470 0.002 0.000 0.310 227 S C -0.396 174.236 174.600 0.052 0.000 1.097 227 S CA -0.364 57.901 58.200 0.108 0.000 1.103 227 S CB 1.429 64.849 63.200 0.366 0.000 0.992 227 S HN 0.224 nan 8.310 nan 0.000 0.469 228 T N 1.234 115.792 114.554 0.008 0.000 2.932 228 T HA 0.550 4.901 4.350 0.002 0.000 0.318 228 T C 0.555 175.261 174.700 0.011 0.000 1.265 228 T CA 0.467 62.571 62.100 0.006 0.000 1.036 228 T CB 0.896 69.731 68.868 -0.054 0.000 1.209 228 T HN 1.095 nan 8.240 nan 0.000 0.484 229 G N 1.662 110.483 108.800 0.036 0.000 2.168 229 G HA2 0.058 4.019 3.960 0.002 0.000 0.257 229 G HA3 0.058 4.019 3.960 0.002 0.000 0.257 229 G C 0.273 175.193 174.900 0.034 0.000 0.997 229 G CA 0.406 45.521 45.100 0.026 0.000 0.708 229 G HN 1.280 nan 8.290 nan 0.000 0.520 230 A N -0.689 122.184 122.820 0.087 0.000 2.311 230 A HA 0.826 5.147 4.320 0.002 0.000 0.334 230 A C -0.043 177.588 177.584 0.079 0.000 1.139 230 A CA -0.480 51.564 52.037 0.012 0.000 0.830 230 A CB 0.970 19.905 19.000 -0.108 0.000 1.234 230 A HN 0.366 nan 8.150 nan 0.000 0.483 231 E N 0.289 120.435 120.200 -0.089 0.000 2.146 231 E HA 0.455 4.806 4.350 0.002 0.000 0.282 231 E C -1.728 174.779 176.600 -0.156 0.000 0.989 231 E CA 0.188 56.585 56.400 -0.004 0.000 0.799 231 E CB 1.031 30.577 29.700 -0.256 0.000 1.088 231 E HN 0.419 nan 8.360 nan 0.000 0.397 232 F N 2.418 122.438 119.950 0.117 0.000 2.361 232 F HA 0.258 4.786 4.527 0.002 0.000 0.364 232 F C -0.239 175.617 175.800 0.093 0.000 1.117 232 F CA -0.934 57.111 58.000 0.075 0.000 1.071 232 F CB 0.992 40.038 39.000 0.078 0.000 1.188 232 F HN 0.155 nan 8.300 nan 0.000 0.464 233 V N 4.549 124.529 119.914 0.110 0.000 2.432 233 V HA 0.378 4.499 4.120 0.002 0.000 0.275 233 V C -0.261 175.876 176.094 0.071 0.000 1.043 233 V CA -0.668 61.674 62.300 0.071 0.000 0.925 233 V CB 1.682 33.480 31.823 -0.042 0.000 0.985 233 V HN 0.493 nan 8.190 nan 0.000 0.466 234 V N 5.452 125.409 119.914 0.072 0.000 2.467 234 V HA 0.442 4.564 4.120 0.002 0.000 0.260 234 V C -0.034 176.077 176.094 0.028 0.000 0.963 234 V CA -0.270 62.060 62.300 0.051 0.000 0.856 234 V CB 1.066 32.930 31.823 0.068 0.000 1.087 234 V HN 1.047 nan 8.190 nan 0.000 0.467 235 D N 2.653 123.051 120.400 -0.003 0.000 2.563 235 D HA 0.239 4.880 4.640 0.002 0.000 0.237 235 D C 1.263 177.544 176.300 -0.031 0.000 1.282 235 D CA 0.397 54.376 54.000 -0.035 0.000 0.816 235 D CB 0.526 41.267 40.800 -0.098 0.000 1.066 235 D HN 0.973 nan 8.370 nan 0.000 0.501 236 G N 0.298 109.093 108.800 -0.009 0.000 2.187 236 G HA2 -0.129 3.832 3.960 0.002 0.000 0.261 236 G HA3 -0.129 3.832 3.960 0.002 0.000 0.261 236 G C 1.215 176.110 174.900 -0.009 0.000 1.000 236 G CA 0.682 45.781 45.100 -0.001 0.000 0.718 236 G HN 1.476 nan 8.290 nan 0.000 0.519 237 G N -2.837 105.948 108.800 -0.025 0.000 2.176 237 G HA2 -0.151 3.810 3.960 0.002 0.000 0.232 237 G HA3 -0.151 3.810 3.960 0.002 0.000 0.232 237 G C 1.272 176.149 174.900 -0.039 0.000 0.986 237 G CA 1.369 46.453 45.100 -0.026 0.000 0.643 237 G HN 1.402 nan 8.290 nan 0.000 0.522 238 T N 0.785 115.298 114.554 -0.068 0.000 2.607 238 T HA -0.160 4.191 4.350 0.002 0.000 0.267 238 T C 2.671 177.313 174.700 -0.097 0.000 1.049 238 T CA 3.229 65.270 62.100 -0.098 0.000 1.162 238 T CB -0.609 68.114 68.868 -0.242 0.000 0.863 238 T HN 1.311 nan 8.240 nan 0.000 0.424 239 V N 0.148 119.991 119.914 -0.119 0.000 3.444 239 V HA 0.354 4.475 4.120 0.002 0.000 0.271 239 V C 2.232 178.283 176.094 -0.072 0.000 1.188 239 V CA 0.956 63.197 62.300 -0.099 0.000 1.168 239 V CB -1.345 30.407 31.823 -0.117 0.000 0.810 239 V HN 0.435 nan 8.190 nan 0.000 0.500 240 A N 0.426 123.211 122.820 -0.058 0.000 2.123 240 A HA 0.573 4.894 4.320 0.002 0.000 0.214 240 A C 1.376 178.944 177.584 -0.026 0.000 1.152 240 A CA 0.848 52.860 52.037 -0.042 0.000 0.728 240 A CB -0.520 18.459 19.000 -0.034 0.000 0.814 240 A HN 0.818 nan 8.150 nan 0.000 0.464 241 G N -1.251 107.535 108.800 -0.024 0.000 2.568 241 G HA2 0.552 4.513 3.960 0.002 0.000 0.313 241 G HA3 0.552 4.513 3.960 0.002 0.000 0.313 241 G C -0.669 174.198 174.900 -0.055 0.000 1.227 241 G CA -0.804 44.290 45.100 -0.010 0.000 0.979 241 G HN 0.170 nan 8.290 nan 0.000 0.486 242 L N 0.715 121.874 121.223 -0.107 0.000 2.375 242 L HA 0.526 4.867 4.340 0.002 0.000 0.271 242 L C 1.008 177.635 176.870 -0.406 0.000 1.107 242 L CA -0.808 53.886 54.840 -0.244 0.000 0.806 242 L CB 1.560 43.444 42.059 -0.290 0.000 1.146 242 L HN 0.583 nan 8.230 nan 0.000 0.447 243 A N 2.978 125.633 122.820 -0.275 0.000 2.438 243 A HA 0.260 4.581 4.320 0.002 0.000 0.280 243 A C -0.296 177.129 177.584 -0.265 0.000 1.160 243 A CA -0.141 51.784 52.037 -0.185 0.000 0.821 243 A CB -0.511 18.451 19.000 -0.064 0.000 1.101 243 A HN 0.653 nan 8.150 nan 0.000 0.515 244 H N 1.760 120.846 119.070 0.027 0.000 2.693 244 H HA 0.460 5.018 4.556 0.002 0.000 0.348 244 H C -0.220 175.121 175.328 0.022 0.000 1.222 244 H CA -0.783 55.278 56.048 0.022 0.000 1.270 244 H CB 1.389 31.161 29.762 0.018 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 4.741 4.740 0.002 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 0.066 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667