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 2q1a_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEMARERY SEENVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.238 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.479 0.000 1.302 2 K N 4.185 124.524 120.400 -0.102 0.000 2.450 2 K HA 0.592 4.914 4.320 0.004 0.000 0.257 2 K C -1.543 175.064 176.600 0.011 0.000 0.953 2 K CA -0.824 55.435 56.287 -0.046 0.000 0.844 2 K CB 2.117 34.592 32.500 -0.041 0.000 1.103 2 K HN 0.489 nan 8.250 nan 0.000 0.429 3 L N 4.541 125.780 121.223 0.027 0.000 2.292 3 L HA 0.473 4.816 4.340 0.004 0.000 0.284 3 L C -0.546 176.442 176.870 0.197 0.000 1.065 3 L CA -0.069 54.795 54.840 0.041 0.000 0.806 3 L CB 0.181 42.231 42.059 -0.015 0.000 1.175 3 L HN 0.508 nan 8.230 nan 0.000 0.431 4 F N 1.411 121.379 119.950 0.030 0.000 2.664 4 F HA 0.850 5.380 4.527 0.006 0.000 0.329 4 F C -0.641 175.225 175.800 0.110 0.000 1.090 4 F CA -1.344 56.700 58.000 0.073 0.000 0.978 4 F CB 1.593 40.664 39.000 0.117 0.000 1.378 4 F HN 0.341 nan 8.300 nan 0.000 0.495 5 R N 1.419 122.055 120.500 0.226 0.000 2.604 5 R HA 0.737 5.079 4.340 0.004 0.000 0.281 5 R C -1.931 174.525 176.300 0.259 0.000 1.020 5 R CA -0.932 55.240 56.100 0.120 0.000 0.899 5 R CB 2.360 32.646 30.300 -0.023 0.000 1.205 5 R HN 0.988 nan 8.270 nan 0.000 0.450 6 V N 1.220 121.309 119.914 0.291 0.000 2.715 6 V HA 0.673 4.795 4.120 0.004 0.000 0.310 6 V C -0.742 175.519 176.094 0.277 0.000 1.054 6 V CA -0.827 61.647 62.300 0.290 0.000 0.928 6 V CB 1.739 33.748 31.823 0.311 0.000 1.007 6 V HN 0.506 nan 8.190 nan 0.000 0.437 7 V N 3.702 123.735 119.914 0.198 0.000 2.439 7 V HA 0.636 4.758 4.120 0.004 0.000 0.282 7 V C -0.106 175.939 176.094 -0.081 0.000 1.039 7 V CA -0.318 62.005 62.300 0.038 0.000 0.913 7 V CB 1.255 33.062 31.823 -0.026 0.000 0.983 7 V HN 1.160 nan 8.190 nan 0.000 0.460 8 K N 6.064 126.293 120.400 -0.285 0.000 2.637 8 K HA 0.510 4.832 4.320 0.004 0.000 0.248 8 K C -0.015 176.128 176.600 -0.762 0.000 0.971 8 K CA -0.696 55.350 56.287 -0.401 0.000 0.858 8 K CB 0.773 33.076 32.500 -0.328 0.000 1.170 8 K HN 0.758 nan 8.250 nan 0.000 0.443 9 R N 2.648 122.900 120.500 -0.413 0.000 3.416 9 R HA -0.246 4.096 4.340 0.004 0.000 0.263 9 R C 0.673 176.810 176.300 -0.272 0.000 1.053 9 R CA 0.837 56.758 56.100 -0.298 0.000 0.705 9 R CB -2.014 28.169 30.300 -0.194 0.000 1.124 9 R HN 1.188 nan 8.270 nan 0.000 0.444 10 G N -1.365 107.277 108.800 -0.264 0.000 2.205 10 G HA2 -0.389 3.573 3.960 0.004 0.000 0.261 10 G HA3 -0.389 3.573 3.960 0.004 0.000 0.261 10 G C -0.029 174.766 174.900 -0.175 0.000 0.980 10 G CA 0.670 45.666 45.100 -0.174 0.000 0.632 10 G HN 0.701 nan 8.290 nan 0.000 0.533 11 Y N -1.210 118.989 120.300 -0.168 0.000 2.509 11 Y HA 0.800 5.354 4.550 0.005 0.000 0.341 11 Y C 0.137 175.939 175.900 -0.163 0.000 1.038 11 Y CA -2.624 55.367 58.100 -0.182 0.000 1.089 11 Y CB 0.945 39.363 38.460 -0.070 0.000 1.241 11 Y HN 0.112 nan 8.280 nan 0.000 0.468 12 Y N 2.149 122.555 120.300 0.177 0.000 2.301 12 Y HA 0.604 5.153 4.550 -0.002 0.000 0.325 12 Y C -0.137 175.828 175.900 0.107 0.000 1.203 12 Y CA -0.683 57.472 58.100 0.093 0.000 1.255 12 Y CB 1.231 39.723 38.460 0.053 0.000 1.232 12 Y HN 0.452 nan 8.280 nan 0.000 0.501 13 I N 1.678 122.381 120.570 0.222 0.000 2.569 13 I HA 0.259 4.431 4.170 0.004 0.000 0.290 13 I C -0.805 175.194 176.117 -0.198 0.000 1.088 13 I CA -0.492 60.798 61.300 -0.016 0.000 1.047 13 I CB 2.130 40.102 38.000 -0.048 0.000 1.237 13 I HN 0.480 nan 8.210 nan 0.000 0.421 14 S N 4.098 119.578 115.700 -0.368 0.000 2.565 14 S HA 0.735 5.207 4.470 0.004 0.000 0.290 14 S C -1.250 172.917 174.600 -0.722 0.000 1.150 14 S CA -0.404 57.553 58.200 -0.405 0.000 1.058 14 S CB 1.123 64.181 63.200 -0.238 0.000 1.032 14 S HN 0.342 nan 8.310 nan 0.000 0.510 15 Y N -0.108 119.875 120.300 -0.529 0.000 2.588 15 Y HA 0.671 5.225 4.550 0.007 0.000 0.343 15 Y C -0.139 175.429 175.900 -0.554 0.000 1.065 15 Y CA -1.003 56.718 58.100 -0.632 0.000 1.038 15 Y CB 1.832 39.654 38.460 -1.064 0.000 1.297 15 Y HN 0.737 nan 8.280 nan 0.000 0.467 16 A N 2.183 124.934 122.820 -0.116 0.000 2.422 16 A HA 0.818 5.141 4.320 0.004 0.000 0.302 16 A C -1.495 176.092 177.584 0.004 0.000 1.041 16 A CA -0.637 51.366 52.037 -0.057 0.000 0.708 16 A CB 0.654 19.615 19.000 -0.065 0.000 1.257 16 A HN 0.656 nan 8.150 nan 0.000 0.414 17 I N 2.315 122.875 120.570 -0.016 0.000 2.331 17 I HA 0.365 4.537 4.170 0.004 0.000 0.292 17 I C -0.586 175.505 176.117 -0.043 0.000 0.998 17 I CA -0.442 60.824 61.300 -0.058 0.000 1.267 17 I CB 1.100 38.973 38.000 -0.211 0.000 1.386 17 I HN 0.431 nan 8.210 nan 0.000 0.476 18 L N 5.225 126.442 121.223 -0.011 0.000 2.360 18 L HA 0.310 4.653 4.340 0.004 0.000 0.271 18 L C 1.334 178.211 176.870 0.012 0.000 1.057 18 L CA 0.132 54.977 54.840 0.009 0.000 0.803 18 L CB 0.659 42.738 42.059 0.033 0.000 1.207 18 L HN 0.524 nan 8.230 nan 0.000 0.445 19 D N 0.819 121.232 120.400 0.022 0.000 2.242 19 D HA -0.242 4.400 4.640 0.004 0.000 0.190 19 D C 0.921 177.236 176.300 0.024 0.000 1.012 19 D CA 1.954 55.968 54.000 0.024 0.000 0.875 19 D CB -0.092 40.728 40.800 0.033 0.000 0.922 19 D HN 0.701 nan 8.370 nan 0.000 0.448 20 N N 0.009 118.725 118.700 0.026 0.000 2.416 20 N HA -0.033 4.709 4.740 0.004 0.000 0.215 20 N C -0.196 175.331 175.510 0.028 0.000 1.208 20 N CA 0.347 53.413 53.050 0.027 0.000 0.834 20 N CB 0.448 38.951 38.487 0.027 0.000 1.072 20 N HN -0.160 nan 8.380 nan 0.000 0.472 21 S N -1.418 114.298 115.700 0.027 0.000 3.270 21 S HA -0.179 4.294 4.470 0.004 0.000 0.293 21 S C 0.289 174.909 174.600 0.034 0.000 1.278 21 S CA 1.371 59.591 58.200 0.034 0.000 1.038 21 S CB -2.255 60.972 63.200 0.045 0.000 1.218 21 S HN 0.882 nan 8.310 nan 0.000 0.659 22 T N 0.615 115.187 114.554 0.030 0.000 2.856 22 T HA 0.665 5.018 4.350 0.004 0.000 0.292 22 T C 0.079 174.803 174.700 0.040 0.000 0.980 22 T CA -0.799 61.323 62.100 0.037 0.000 1.091 22 T CB 0.773 69.663 68.868 0.036 0.000 0.936 22 T HN 0.210 nan 8.240 nan 0.000 0.503 23 I N 3.471 124.076 120.570 0.057 0.000 2.331 23 I HA 0.409 4.581 4.170 0.004 0.000 0.292 23 I C 0.103 176.278 176.117 0.096 0.000 0.998 23 I CA -1.141 60.208 61.300 0.081 0.000 1.267 23 I CB 0.910 38.967 38.000 0.095 0.000 1.386 23 I HN 0.718 nan 8.210 nan 0.000 0.476 24 I N 5.735 126.362 120.570 0.095 0.000 2.378 24 I HA 0.346 4.519 4.170 0.004 0.000 0.291 24 I C 0.485 176.659 176.117 0.096 0.000 0.992 24 I CA -0.746 60.602 61.300 0.081 0.000 1.154 24 I CB 1.658 39.680 38.000 0.037 0.000 1.315 24 I HN 0.544 nan 8.210 nan 0.000 0.448 25 R N 7.030 127.582 120.500 0.087 0.000 2.298 25 R HA 0.437 4.780 4.340 0.004 0.000 0.310 25 R C -1.048 175.167 176.300 -0.142 0.000 1.068 25 R CA -0.401 55.639 56.100 -0.099 0.000 0.957 25 R CB 0.578 30.846 30.300 -0.054 0.000 1.003 25 R HN 0.600 nan 8.270 nan 0.000 0.454 26 L N 4.302 125.386 121.223 -0.231 0.000 2.371 26 L HA 0.107 4.449 4.340 0.004 0.000 0.272 26 L C 0.659 177.459 176.870 -0.117 0.000 1.124 26 L CA -0.483 54.269 54.840 -0.146 0.000 0.816 26 L CB 1.230 43.197 42.059 -0.153 0.000 1.129 26 L HN 0.749 nan 8.230 nan 0.000 0.448 27 D N 0.711 121.069 120.400 -0.071 0.000 2.183 27 D HA -0.010 4.632 4.640 0.004 0.000 0.205 27 D C 0.519 176.790 176.300 -0.048 0.000 0.962 27 D CA 1.029 54.997 54.000 -0.053 0.000 0.849 27 D CB 0.402 41.183 40.800 -0.033 0.000 0.978 27 D HN 0.552 nan 8.370 nan 0.000 0.488 28 E N 0.647 120.821 120.200 -0.044 0.000 2.254 28 E HA 0.196 4.548 4.350 0.004 0.000 0.261 28 E C -0.558 176.017 176.600 -0.042 0.000 1.051 28 E CA -0.723 55.657 56.400 -0.034 0.000 0.902 28 E CB 1.034 30.720 29.700 -0.022 0.000 1.168 28 E HN -0.074 nan 8.360 nan 0.000 0.423 29 D N 1.175 121.557 120.400 -0.029 0.000 2.488 29 D HA -0.050 4.592 4.640 0.004 0.000 0.238 29 D C -1.409 174.867 176.300 -0.039 0.000 1.138 29 D CA -1.103 52.879 54.000 -0.030 0.000 0.873 29 D CB 0.853 41.643 40.800 -0.016 0.000 1.183 29 D HN 0.064 nan 8.370 nan 0.000 0.458 30 P HA -0.163 nan 4.420 nan 0.000 0.216 30 P C 1.558 178.837 177.300 -0.035 0.000 1.150 30 P CA 1.134 64.201 63.100 -0.055 0.000 0.837 30 P CB 0.107 31.765 31.700 -0.070 0.000 0.786 31 I N -0.235 120.318 120.570 -0.028 0.000 2.179 31 I HA -0.217 3.955 4.170 0.004 0.000 0.242 31 I C 2.506 178.614 176.117 -0.013 0.000 1.088 31 I CA 1.463 62.751 61.300 -0.020 0.000 1.357 31 I CB -0.566 37.423 38.000 -0.017 0.000 1.051 31 I HN -0.112 nan 8.210 nan 0.000 0.409 32 K N 1.010 121.402 120.400 -0.012 0.000 2.063 32 K HA -0.141 4.181 4.320 0.004 0.000 0.208 32 K C 2.220 178.822 176.600 0.002 0.000 1.048 32 K CA 1.612 57.895 56.287 -0.006 0.000 0.928 32 K CB -0.533 31.963 32.500 -0.008 0.000 0.713 32 K HN 0.338 nan 8.250 nan 0.000 0.442 33 A N 1.506 124.324 122.820 -0.003 0.000 1.902 33 A HA -0.121 4.201 4.320 0.004 0.000 0.217 33 A C 2.336 179.943 177.584 0.039 0.000 1.181 33 A CA 1.207 53.251 52.037 0.012 0.000 0.623 33 A CB -0.622 18.370 19.000 -0.013 0.000 0.818 33 A HN 0.181 nan 8.150 nan 0.000 0.443 34 L N -1.452 119.779 121.223 0.015 0.000 2.093 34 L HA -0.187 4.155 4.340 0.004 0.000 0.208 34 L C 2.828 179.729 176.870 0.051 0.000 1.085 34 L CA 1.441 56.295 54.840 0.022 0.000 0.755 34 L CB -0.426 41.625 42.059 -0.014 0.000 0.904 34 L HN 0.412 nan 8.230 nan 0.000 0.435 35 M N -1.058 118.559 119.600 0.028 0.000 2.132 35 M HA -0.202 4.281 4.480 0.004 0.000 0.263 35 M C 2.465 178.785 176.300 0.034 0.000 1.065 35 M CA 1.582 56.895 55.300 0.021 0.000 1.122 35 M CB -0.316 32.287 32.600 0.004 0.000 1.365 35 M HN 0.113 nan 8.290 nan 0.000 0.411 36 R N -0.563 119.962 120.500 0.042 0.000 2.066 36 R HA -0.199 4.144 4.340 0.004 0.000 0.232 36 R C 2.241 178.571 176.300 0.050 0.000 1.131 36 R CA 1.684 57.805 56.100 0.035 0.000 0.955 36 R CB -0.430 29.889 30.300 0.032 0.000 0.851 36 R HN 0.347 nan 8.270 nan 0.000 0.432 37 Y N 0.786 121.076 120.300 -0.017 0.000 2.224 37 Y HA -0.209 4.343 4.550 0.003 0.000 0.289 37 Y C 2.627 178.520 175.900 -0.012 0.000 1.146 37 Y CA 1.943 60.035 58.100 -0.012 0.000 1.182 37 Y CB -0.361 38.093 38.460 -0.010 0.000 0.983 37 Y HN 0.115 nan 8.280 nan 0.000 0.524 38 S N -0.409 115.388 115.700 0.163 0.000 2.400 38 S HA -0.191 4.281 4.470 0.004 0.000 0.232 38 S C 1.862 176.458 174.600 -0.006 0.000 1.025 38 S CA 1.619 59.867 58.200 0.081 0.000 0.993 38 S CB -0.239 62.992 63.200 0.052 0.000 0.808 38 S HN 0.560 nan 8.310 nan 0.000 0.478 39 E N 1.578 121.759 120.200 -0.032 0.000 2.022 39 E HA 0.001 4.354 4.350 0.004 0.000 0.190 39 E C 1.376 177.921 176.600 -0.092 0.000 0.973 39 E CA 1.185 57.554 56.400 -0.051 0.000 0.816 39 E CB -0.422 29.256 29.700 -0.037 0.000 0.781 39 E HN 0.809 nan 8.360 nan 0.000 0.456 40 N N -0.482 118.139 118.700 -0.130 0.000 2.160 40 N HA 0.051 4.794 4.740 0.004 0.000 0.226 40 N C -0.230 175.126 175.510 -0.256 0.000 1.256 40 N CA 0.074 53.033 53.050 -0.150 0.000 0.890 40 N CB 0.550 38.980 38.487 -0.095 0.000 1.116 40 N HN 0.005 nan 8.380 nan 0.000 0.517 41 K N -0.145 119.976 120.400 -0.465 0.000 3.341 41 K HA -0.231 4.091 4.320 0.004 0.000 0.305 41 K C -0.500 175.862 176.600 -0.397 0.000 1.270 41 K CA 0.845 56.587 56.287 -0.909 0.000 0.897 41 K CB -1.531 30.506 32.500 -0.771 0.000 1.264 41 K HN 0.570 nan 8.250 nan 0.000 0.468 42 E N 1.245 121.340 120.200 -0.174 0.000 2.338 42 E HA 0.274 4.626 4.350 0.004 0.000 0.272 42 E C -0.792 175.842 176.600 0.056 0.000 1.029 42 E CA -0.444 55.933 56.400 -0.039 0.000 0.872 42 E CB 0.901 30.581 29.700 -0.034 0.000 1.015 42 E HN 0.090 nan 8.360 nan 0.000 0.417 43 V N 6.177 126.135 119.914 0.074 0.000 2.483 43 V HA 0.283 4.405 4.120 0.004 0.000 0.297 43 V C -0.346 175.771 176.094 0.038 0.000 1.027 43 V CA -0.752 61.600 62.300 0.086 0.000 0.855 43 V CB 1.380 33.272 31.823 0.115 0.000 0.995 43 V HN 0.623 nan 8.190 nan 0.000 0.424 44 L N 5.053 126.289 121.223 0.020 0.000 2.257 44 L HA 0.933 5.275 4.340 0.004 0.000 0.290 44 L C 0.749 177.614 176.870 -0.009 0.000 1.044 44 L CA 0.249 55.091 54.840 0.004 0.000 0.810 44 L CB 1.159 43.217 42.059 -0.003 0.000 1.193 44 L HN 0.923 nan 8.230 nan 0.000 0.425 45 G N 2.412 111.209 108.800 -0.005 0.000 2.333 45 G HA2 0.165 4.127 3.960 0.004 0.000 0.288 45 G HA3 0.165 4.127 3.960 0.004 0.000 0.288 45 G C -2.225 172.677 174.900 0.003 0.000 1.286 45 G CA -0.714 44.379 45.100 -0.012 0.000 0.865 45 G HN 0.344 nan 8.290 nan 0.000 0.506 46 D N 0.166 120.571 120.400 0.009 0.000 2.350 46 D HA 0.455 5.097 4.640 0.004 0.000 0.245 46 D C 0.062 176.388 176.300 0.044 0.000 1.036 46 D CA -0.557 53.458 54.000 0.024 0.000 0.848 46 D CB 2.486 43.301 40.800 0.025 0.000 1.307 46 D HN 0.529 nan 8.370 nan 0.000 0.469 47 R N 1.278 121.805 120.500 0.044 0.000 2.489 47 R HA 0.286 4.628 4.340 0.004 0.000 0.287 47 R C -0.398 175.943 176.300 0.067 0.000 1.053 47 R CA -0.262 55.871 56.100 0.055 0.000 1.036 47 R CB 0.345 30.672 30.300 0.044 0.000 0.966 47 R HN 0.308 nan 8.270 nan 0.000 0.432 48 V N 0.802 120.768 119.914 0.087 0.000 2.815 48 V HA 0.674 4.796 4.120 0.004 0.000 0.314 48 V C -0.127 176.007 176.094 0.068 0.000 1.064 48 V CA -0.804 61.551 62.300 0.092 0.000 0.952 48 V CB 1.774 33.686 31.823 0.149 0.000 1.020 48 V HN 0.911 nan 8.190 nan 0.000 0.439 49 T N -1.024 113.564 114.554 0.057 0.000 2.932 49 T HA 0.764 5.116 4.350 0.004 0.000 0.289 49 T C 0.864 175.587 174.700 0.039 0.000 1.039 49 T CA -0.007 62.119 62.100 0.043 0.000 1.024 49 T CB 1.229 70.119 68.868 0.037 0.000 1.090 49 T HN 2.563 nan 8.240 nan 0.000 0.496 50 G N 0.941 109.758 108.800 0.029 0.000 2.157 50 G HA2 -0.160 3.802 3.960 0.004 0.000 0.248 50 G HA3 -0.160 3.802 3.960 0.004 0.000 0.248 50 G C -0.016 174.892 174.900 0.012 0.000 0.979 50 G CA -0.110 45.005 45.100 0.024 0.000 0.650 50 G HN 0.790 nan 8.290 nan 0.000 0.529 51 I N 1.799 122.367 120.570 -0.003 0.000 2.337 51 I HA 0.299 4.471 4.170 0.004 0.000 0.285 51 I C -0.454 175.669 176.117 0.009 0.000 1.041 51 I CA -1.082 60.191 61.300 -0.045 0.000 1.199 51 I CB 1.194 39.068 38.000 -0.210 0.000 1.370 51 I HN 0.016 nan 8.210 nan 0.000 0.470 52 D N 5.582 125.988 120.400 0.011 0.000 2.494 52 D HA -0.021 4.621 4.640 0.004 0.000 0.217 52 D C 0.957 177.257 176.300 0.000 0.000 1.153 52 D CA -0.257 53.751 54.000 0.013 0.000 0.954 52 D CB 0.336 41.131 40.800 -0.009 0.000 1.034 52 D HN 0.436 nan 8.370 nan 0.000 0.518 53 Y N 3.541 123.766 120.300 -0.124 0.000 2.128 53 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 53 Y C 1.746 177.512 175.900 -0.223 0.000 1.154 53 Y CA 1.732 59.669 58.100 -0.273 0.000 1.149 53 Y CB 0.126 38.409 38.460 -0.296 0.000 0.976 53 Y HN 0.328 nan 8.280 nan 0.000 0.505 54 Q N -0.176 119.416 119.800 -0.347 0.000 2.124 54 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 54 Q C 2.509 178.351 176.000 -0.263 0.000 0.977 54 Q CA 1.714 57.290 55.803 -0.378 0.000 0.850 54 Q CB -0.696 27.935 28.738 -0.179 0.000 0.901 54 Q HN 0.463 nan 8.270 nan 0.000 0.429 55 S N 0.829 116.429 115.700 -0.167 0.000 2.402 55 S HA -0.003 4.469 4.470 0.004 0.000 0.229 55 S C 2.044 176.578 174.600 -0.110 0.000 1.021 55 S CA 0.448 58.576 58.200 -0.120 0.000 0.974 55 S CB -0.095 63.059 63.200 -0.076 0.000 0.800 55 S HN 0.262 nan 8.310 nan 0.000 0.484 56 L N 1.004 122.154 121.223 -0.120 0.000 2.046 56 L HA -0.107 4.236 4.340 0.004 0.000 0.208 56 L C 2.164 179.050 176.870 0.027 0.000 1.077 56 L CA 1.082 55.897 54.840 -0.042 0.000 0.747 56 L CB -0.519 41.502 42.059 -0.064 0.000 0.896 56 L HN 0.320 nan 8.230 nan 0.000 0.432 57 L N -0.494 120.633 121.223 -0.159 0.000 2.042 57 L HA -0.266 4.076 4.340 0.004 0.000 0.210 57 L C 2.612 179.587 176.870 0.173 0.000 1.076 57 L CA 1.526 56.336 54.840 -0.051 0.000 0.749 57 L CB -0.422 41.424 42.059 -0.356 0.000 0.893 57 L HN 0.240 nan 8.230 nan 0.000 0.432 58 K N -0.995 119.382 120.400 -0.039 0.000 2.098 58 K HA 0.006 4.328 4.320 0.004 0.000 0.203 58 K C 1.956 178.323 176.600 -0.389 0.000 1.051 58 K CA 1.249 57.456 56.287 -0.133 0.000 0.957 58 K CB 0.167 32.582 32.500 -0.141 0.000 0.738 58 K HN 0.107 nan 8.250 nan 0.000 0.447 59 S N -0.452 115.052 115.700 -0.327 0.000 2.523 59 S HA 0.123 4.595 4.470 0.004 0.000 0.217 59 S C -0.031 174.348 174.600 -0.368 0.000 0.996 59 S CA -0.233 57.701 58.200 -0.443 0.000 0.921 59 S CB 0.201 63.275 63.200 -0.211 0.000 0.829 59 S HN 0.257 nan 8.310 nan 0.000 0.495 60 F N 0.317 120.250 119.950 -0.029 0.000 2.568 60 F HA -0.256 4.274 4.527 0.004 0.000 0.650 60 F C 0.562 176.363 175.800 0.002 0.000 0.492 60 F CA 1.034 59.027 58.000 -0.013 0.000 0.801 60 F CB -1.180 37.785 39.000 -0.059 0.000 1.661 60 F HN 0.247 nan 8.300 nan 0.000 0.261 61 Q N 0.322 120.207 119.800 0.141 0.000 2.356 61 Q HA 0.774 5.116 4.340 0.004 0.000 0.270 61 Q C -0.895 175.122 176.000 0.030 0.000 1.058 61 Q CA -0.587 55.264 55.803 0.080 0.000 0.802 61 Q CB 2.938 31.715 28.738 0.064 0.000 1.303 61 Q HN 0.338 nan 8.270 nan 0.000 0.444 62 I N 1.955 122.544 120.570 0.031 0.000 2.534 62 I HA 0.261 4.433 4.170 0.004 0.000 0.288 62 I C -0.045 176.084 176.117 0.019 0.000 1.077 62 I CA -0.477 60.831 61.300 0.013 0.000 1.051 62 I CB 1.870 39.875 38.000 0.007 0.000 1.234 62 I HN 0.780 nan 8.210 nan 0.000 0.425 63 N N 3.104 121.811 118.700 0.011 0.000 1.241 63 N HA -0.308 4.434 4.740 0.004 0.000 0.135 63 N C 0.067 175.585 175.510 0.013 0.000 0.723 63 N CA 2.147 55.204 53.050 0.013 0.000 0.950 63 N CB -0.561 37.937 38.487 0.018 0.000 1.215 63 N HN 0.951 nan 8.380 nan 0.000 0.520 64 D N 0.986 121.395 120.400 0.015 0.000 2.463 64 D HA 0.225 4.867 4.640 0.004 0.000 0.224 64 D C -0.115 176.184 176.300 -0.001 0.000 1.174 64 D CA -0.148 53.852 54.000 0.001 0.000 0.829 64 D CB -0.802 39.993 40.800 -0.008 0.000 0.993 64 D HN 0.672 nan 8.370 nan 0.000 0.497 65 I N -3.095 117.493 120.570 0.029 0.000 2.441 65 I HA 0.630 4.802 4.170 0.004 0.000 0.295 65 I C -0.587 175.576 176.117 0.077 0.000 0.994 65 I CA -1.227 60.106 61.300 0.056 0.000 1.144 65 I CB 2.198 40.259 38.000 0.101 0.000 1.314 65 I HN -0.252 nan 8.210 nan 0.000 0.445 66 R N 6.016 126.570 120.500 0.089 0.000 2.513 66 R HA 0.560 4.902 4.340 0.004 0.000 0.301 66 R C -1.106 175.282 176.300 0.147 0.000 0.968 66 R CA -0.808 55.358 56.100 0.109 0.000 0.872 66 R CB 2.064 32.408 30.300 0.073 0.000 1.177 66 R HN 0.934 nan 8.270 nan 0.000 0.444 67 I N 2.951 123.625 120.570 0.173 0.000 2.754 67 I HA 0.091 4.263 4.170 0.004 0.000 0.285 67 I C -0.109 176.072 176.117 0.108 0.000 1.166 67 I CA 0.990 62.405 61.300 0.192 0.000 1.417 67 I CB 1.182 39.308 38.000 0.210 0.000 1.382 67 I HN 0.815 nan 8.210 nan 0.000 0.588 68 T N 5.321 119.933 114.554 0.096 0.000 2.612 68 T HA 0.288 4.640 4.350 0.004 0.000 0.296 68 T C -0.961 173.690 174.700 -0.081 0.000 1.148 68 T CA -0.799 61.307 62.100 0.009 0.000 1.077 68 T CB 0.874 69.788 68.868 0.076 0.000 1.591 68 T HN 0.557 nan 8.240 nan 0.000 0.479 69 K N 2.437 122.720 120.400 -0.195 0.000 2.491 69 K HA 0.098 4.421 4.320 0.004 0.000 0.279 69 K C -1.595 174.884 176.600 -0.202 0.000 1.026 69 K CA -0.857 55.191 56.287 -0.398 0.000 1.070 69 K CB 0.728 32.999 32.500 -0.383 0.000 0.887 69 K HN 0.349 nan 8.250 nan 0.000 0.481 70 P HA -0.115 nan 4.420 nan 0.000 0.223 70 P C 0.136 177.443 177.300 0.011 0.000 1.151 70 P CA 1.273 64.383 63.100 0.017 0.000 0.787 70 P CB -0.142 31.621 31.700 0.106 0.000 0.788 71 I N -5.285 115.344 120.570 0.099 0.000 3.191 71 I HA 0.531 4.703 4.170 0.004 0.000 0.313 71 I C -1.437 174.735 176.117 0.092 0.000 1.193 71 I CA -1.354 59.975 61.300 0.049 0.000 0.968 71 I CB 2.082 40.123 38.000 0.068 0.000 1.262 71 I HN -0.453 nan 8.210 nan 0.000 0.456 72 D N 4.146 124.553 120.400 0.012 0.000 2.428 72 D HA 0.332 4.974 4.640 0.004 0.000 0.221 72 D C -2.441 173.886 176.300 0.046 0.000 1.123 72 D CA -0.869 53.161 54.000 0.051 0.000 0.869 72 D CB 1.141 41.951 40.800 0.016 0.000 1.032 72 D HN 0.367 nan 8.370 nan 0.000 0.506 73 P HA 0.215 nan 4.420 nan 0.000 0.282 73 P C -2.159 175.143 177.300 0.004 0.000 1.274 73 P CA -1.472 61.609 63.100 -0.033 0.000 0.770 73 P CB 1.301 32.898 31.700 -0.172 0.000 0.867 74 P HA -0.083 nan 4.420 nan 0.000 0.218 74 P C -0.053 177.303 177.300 0.093 0.000 1.148 74 P CA 1.555 64.691 63.100 0.059 0.000 0.822 74 P CB 0.353 32.091 31.700 0.063 0.000 0.784 75 E N -1.737 118.520 120.200 0.095 0.000 2.356 75 E HA 0.477 4.829 4.350 0.004 0.000 0.275 75 E C -1.429 175.163 176.600 -0.012 0.000 0.904 75 E CA -0.958 55.519 56.400 0.129 0.000 0.757 75 E CB 2.814 32.750 29.700 0.394 0.000 1.232 75 E HN -0.385 nan 8.360 nan 0.000 0.442 76 V N 1.609 121.358 119.914 -0.276 0.000 2.531 76 V HA 0.457 4.579 4.120 0.004 0.000 0.301 76 V C -1.287 174.502 176.094 -0.508 0.000 1.034 76 V CA -0.827 61.288 62.300 -0.308 0.000 0.865 76 V CB 0.848 32.461 31.823 -0.351 0.000 0.995 76 V HN 0.607 nan 8.190 nan 0.000 0.424 77 W N 1.809 122.896 121.300 -0.354 0.000 2.781 77 W HA 0.797 5.458 4.660 0.002 0.000 0.345 77 W C 0.429 176.654 176.519 -0.491 0.000 1.085 77 W CA -0.566 56.544 57.345 -0.393 0.000 1.198 77 W CB 2.146 31.474 29.460 -0.219 0.000 1.423 77 W HN 0.766 nan 8.180 nan 0.000 0.532 78 G N 0.501 108.901 108.800 -0.667 0.000 2.454 78 G HA2 0.560 4.523 3.960 0.004 0.000 0.329 78 G HA3 0.560 4.523 3.960 0.004 0.000 0.329 78 G C -1.341 173.149 174.900 -0.683 0.000 1.177 78 G CA -0.599 43.953 45.100 -0.913 0.000 0.951 78 G HN 0.309 nan 8.290 nan 0.000 0.485 79 S N -1.260 114.333 115.700 -0.179 0.000 2.532 79 S HA 0.814 5.286 4.470 0.004 0.000 0.301 79 S C 0.195 174.968 174.600 0.289 0.000 1.083 79 S CA -0.295 57.944 58.200 0.066 0.000 1.025 79 S CB 1.512 64.745 63.200 0.056 0.000 1.056 79 S HN 1.081 nan 8.310 nan 0.000 0.494 80 G N 1.929 110.926 108.800 0.329 0.000 2.482 80 G HA2 0.580 4.542 3.960 0.004 0.000 0.317 80 G HA3 0.580 4.542 3.960 0.004 0.000 0.317 80 G C -0.370 174.685 174.900 0.258 0.000 1.241 80 G CA -0.762 44.543 45.100 0.341 0.000 0.967 80 G HN 0.814 nan 8.290 nan 0.000 0.482 81 I N 0.962 121.693 120.570 0.268 0.000 7.004 81 I HA -0.224 3.948 4.170 0.004 0.000 0.126 81 I C 1.246 177.543 176.117 0.300 0.000 1.826 81 I CA 1.123 62.596 61.300 0.288 0.000 2.066 81 I CB -2.640 35.550 38.000 0.316 0.000 3.565 81 I HN 0.655 nan 8.210 nan 0.000 0.178 82 S N -0.441 115.423 115.700 0.273 0.000 2.554 82 S HA 0.322 4.794 4.470 0.004 0.000 0.226 82 S C 0.025 174.630 174.600 0.008 0.000 0.980 82 S CA -0.199 58.075 58.200 0.122 0.000 0.939 82 S CB 0.315 63.533 63.200 0.030 0.000 0.832 82 S HN 0.434 nan 8.310 nan 0.000 0.486 83 Y N 1.546 121.984 120.300 0.229 0.000 2.562 83 Y HA 0.473 5.025 4.550 0.003 0.000 0.343 83 Y C 1.327 177.335 175.900 0.180 0.000 1.025 83 Y CA -1.199 57.018 58.100 0.194 0.000 1.082 83 Y CB 1.159 39.687 38.460 0.114 0.000 1.264 83 Y HN -0.055 nan 8.280 nan 0.000 0.478 84 E N 0.967 121.341 120.200 0.290 0.000 2.070 84 E HA -0.265 4.087 4.350 0.004 0.000 0.197 84 E C 1.771 178.278 176.600 -0.155 0.000 1.004 84 E CA 2.297 58.719 56.400 0.036 0.000 0.805 84 E CB -0.164 29.598 29.700 0.103 0.000 0.744 84 E HN 0.769 nan 8.360 nan 0.000 0.451 85 M N -0.227 119.369 119.600 -0.007 0.000 2.394 85 M HA 0.138 4.620 4.480 0.004 0.000 0.264 85 M C 2.013 178.279 176.300 -0.056 0.000 1.073 85 M CA 1.606 56.882 55.300 -0.039 0.000 1.111 85 M CB -0.301 32.299 32.600 0.000 0.000 1.401 85 M HN -0.054 nan 8.290 nan 0.000 0.448 86 A N 1.067 123.878 122.820 -0.015 0.000 2.178 86 A HA -0.073 4.249 4.320 0.004 0.000 0.218 86 A C 2.240 179.806 177.584 -0.030 0.000 1.157 86 A CA 1.140 53.186 52.037 0.016 0.000 0.689 86 A CB -0.734 18.354 19.000 0.146 0.000 0.787 86 A HN 0.641 nan 8.150 nan 0.000 0.465 87 R N -0.027 120.383 120.500 -0.150 0.000 2.105 87 R HA -0.164 4.178 4.340 0.004 0.000 0.239 87 R C 1.201 177.483 176.300 -0.029 0.000 1.135 87 R CA 1.653 57.693 56.100 -0.101 0.000 0.967 87 R CB -0.292 29.869 30.300 -0.231 0.000 0.861 87 R HN 0.670 nan 8.270 nan 0.000 0.442 88 E N 0.636 120.801 120.200 -0.059 0.000 2.494 88 E HA -0.015 4.337 4.350 0.004 0.000 0.193 88 E C 0.248 176.819 176.600 -0.049 0.000 1.074 88 E CA -0.268 56.107 56.400 -0.042 0.000 0.867 88 E CB 0.092 29.768 29.700 -0.041 0.000 0.924 88 E HN 0.118 nan 8.360 nan 0.000 0.502 89 R N 1.506 121.947 120.500 -0.099 0.000 2.543 89 R HA -0.125 4.217 4.340 0.004 0.000 0.348 89 R C -1.051 175.146 176.300 -0.171 0.000 0.981 89 R CA 0.212 56.211 56.100 -0.169 0.000 1.019 89 R CB -0.606 29.511 30.300 -0.305 0.000 0.944 89 R HN 0.117 nan 8.270 nan 0.000 0.425 90 Y N 1.978 122.200 120.300 -0.130 0.000 2.861 90 Y HA -0.279 4.274 4.550 0.004 0.000 0.091 90 Y C 0.008 175.903 175.900 -0.009 0.000 1.957 90 Y CA 1.064 59.146 58.100 -0.029 0.000 1.092 90 Y CB -1.318 37.135 38.460 -0.012 0.000 1.742 90 Y HN 0.716 nan 8.280 nan 0.000 0.314 91 S N 1.398 116.986 115.700 -0.187 0.000 2.458 91 S HA -0.038 4.434 4.470 0.004 0.000 0.223 91 S C 0.671 175.129 174.600 -0.236 0.000 1.019 91 S CA 0.444 58.556 58.200 -0.148 0.000 0.937 91 S CB -0.047 63.093 63.200 -0.099 0.000 0.788 91 S HN 0.651 nan 8.310 nan 0.000 0.511 92 E N 1.989 121.911 120.200 -0.464 0.000 2.442 92 E HA -0.044 4.308 4.350 0.004 0.000 0.262 92 E C -0.317 176.114 176.600 -0.282 0.000 1.004 92 E CA 0.040 56.194 56.400 -0.410 0.000 0.928 92 E CB 0.426 29.796 29.700 -0.551 0.000 0.937 92 E HN 0.173 nan 8.360 nan 0.000 0.446 93 E N 2.424 122.547 120.200 -0.127 0.000 2.458 93 E HA -0.098 4.254 4.350 0.004 0.000 0.264 93 E C 0.244 176.856 176.600 0.020 0.000 1.097 93 E CA 1.209 57.588 56.400 -0.035 0.000 0.973 93 E CB 0.254 29.943 29.700 -0.019 0.000 0.963 93 E HN 0.671 nan 8.360 nan 0.000 0.451 94 N N -1.348 117.396 118.700 0.073 0.000 2.947 94 N HA -0.158 4.584 4.740 0.004 0.000 0.185 94 N C -0.471 175.152 175.510 0.189 0.000 1.026 94 N CA 0.575 53.704 53.050 0.132 0.000 1.028 94 N CB -1.050 37.543 38.487 0.177 0.000 0.985 94 N HN 0.277 nan 8.380 nan 0.000 0.559 95 V N 0.939 120.980 119.914 0.211 0.000 2.872 95 V HA 0.562 4.684 4.120 0.004 0.000 0.307 95 V C 1.123 177.304 176.094 0.144 0.000 1.072 95 V CA -0.015 62.437 62.300 0.254 0.000 1.148 95 V CB 0.960 32.951 31.823 0.279 0.000 0.954 95 V HN 0.277 nan 8.190 nan 0.000 0.490 96 A N 4.979 127.868 122.820 0.114 0.000 2.450 96 A HA 0.537 4.859 4.320 0.004 0.000 0.255 96 A C 0.422 178.020 177.584 0.024 0.000 1.096 96 A CA -0.416 51.643 52.037 0.036 0.000 0.778 96 A CB 0.008 18.996 19.000 -0.019 0.000 1.031 96 A HN 1.018 nan 8.150 nan 0.000 0.494 97 K N 2.694 123.103 120.400 0.015 0.000 2.464 97 K HA 0.571 4.894 4.320 0.004 0.000 0.253 97 K C -1.476 175.125 176.600 0.002 0.000 0.933 97 K CA -0.757 55.538 56.287 0.014 0.000 0.801 97 K CB 1.625 34.143 32.500 0.030 0.000 1.271 97 K HN 0.375 nan 8.250 nan 0.000 0.430 98 I N 3.919 124.489 120.570 0.000 0.000 2.306 98 I HA 0.096 4.268 4.170 0.004 0.000 0.288 98 I C 0.078 176.200 176.117 0.007 0.000 1.036 98 I CA -0.837 60.462 61.300 -0.000 0.000 1.221 98 I CB 0.239 38.237 38.000 -0.005 0.000 1.385 98 I HN 0.567 nan 8.210 nan 0.000 0.472 99 L N 6.993 128.220 121.223 0.007 0.000 3.795 99 L HA -0.263 4.080 4.340 0.004 0.000 0.489 99 L C 1.432 178.310 176.870 0.013 0.000 1.259 99 L CA 1.348 56.193 54.840 0.009 0.000 0.765 99 L CB -2.509 39.555 42.059 0.009 0.000 1.519 99 L HN 1.070 nan 8.230 nan 0.000 0.842 100 G N -1.123 107.686 108.800 0.015 0.000 2.284 100 G HA2 -0.350 3.612 3.960 0.004 0.000 0.247 100 G HA3 -0.350 3.612 3.960 0.004 0.000 0.247 100 G C 0.583 175.498 174.900 0.024 0.000 1.012 100 G CA 0.564 45.674 45.100 0.018 0.000 0.618 100 G HN 0.519 nan 8.290 nan 0.000 0.521 101 K N 2.038 122.453 120.400 0.026 0.000 2.183 101 K HA 0.546 4.869 4.320 0.004 0.000 0.274 101 K C 0.979 177.603 176.600 0.039 0.000 1.009 101 K CA 0.203 56.511 56.287 0.035 0.000 0.888 101 K CB 0.818 33.339 32.500 0.035 0.000 1.078 101 K HN 0.329 nan 8.250 nan 0.000 0.459 102 T N 1.025 115.615 114.554 0.060 0.000 2.898 102 T HA 0.096 4.448 4.350 0.004 0.000 0.301 102 T C 1.773 176.494 174.700 0.036 0.000 1.049 102 T CA -0.484 61.661 62.100 0.075 0.000 1.095 102 T CB 0.380 69.343 68.868 0.158 0.000 0.976 102 T HN 0.630 nan 8.240 nan 0.000 0.539 103 I N -0.657 119.876 120.570 -0.062 0.000 2.248 103 I HA -0.173 3.999 4.170 0.004 0.000 0.248 103 I C 1.900 177.903 176.117 -0.189 0.000 1.107 103 I CA 1.291 62.475 61.300 -0.192 0.000 1.373 103 I CB -0.916 36.868 38.000 -0.361 0.000 1.055 103 I HN 0.627 nan 8.210 nan 0.000 0.418 104 Y N 1.226 121.567 120.300 0.068 0.000 2.263 104 Y HA -0.090 4.462 4.550 0.003 0.000 0.292 104 Y C 2.750 178.710 175.900 0.101 0.000 1.130 104 Y CA 1.519 59.669 58.100 0.083 0.000 1.179 104 Y CB -0.610 37.897 38.460 0.079 0.000 0.998 104 Y HN 0.218 nan 8.280 nan 0.000 0.532 105 E N 0.524 120.858 120.200 0.223 0.000 2.051 105 E HA -0.253 4.099 4.350 0.004 0.000 0.192 105 E C 2.098 178.796 176.600 0.163 0.000 0.991 105 E CA 1.320 57.819 56.400 0.165 0.000 0.799 105 E CB 0.014 29.783 29.700 0.114 0.000 0.748 105 E HN 0.144 nan 8.360 nan 0.000 0.449 106 K N 0.101 120.564 120.400 0.105 0.000 2.026 106 K HA -0.103 4.219 4.320 0.004 0.000 0.208 106 K C 1.897 178.542 176.600 0.075 0.000 1.048 106 K CA 1.035 57.365 56.287 0.072 0.000 0.929 106 K CB -0.569 31.948 32.500 0.028 0.000 0.713 106 K HN 0.064 nan 8.250 nan 0.000 0.439 107 V N 0.349 120.311 119.914 0.080 0.000 2.667 107 V HA -0.171 3.951 4.120 0.004 0.000 0.252 107 V C 1.766 177.917 176.094 0.096 0.000 1.065 107 V CA 1.530 63.869 62.300 0.065 0.000 1.083 107 V CB -0.466 31.390 31.823 0.056 0.000 0.692 107 V HN 0.481 nan 8.190 nan 0.000 0.468 108 Y N 0.729 121.058 120.300 0.049 0.000 2.224 108 Y HA -0.224 4.328 4.550 0.003 0.000 0.289 108 Y C 2.291 178.202 175.900 0.018 0.000 1.146 108 Y CA 2.354 60.482 58.100 0.047 0.000 1.182 108 Y CB 0.056 38.558 38.460 0.070 0.000 0.983 108 Y HN 0.361 nan 8.280 nan 0.000 0.524 109 D N 0.397 120.783 120.400 -0.024 0.000 2.201 109 D HA 0.094 4.736 4.640 0.004 0.000 0.209 109 D C 0.917 177.155 176.300 -0.103 0.000 0.961 109 D CA 0.881 54.818 54.000 -0.106 0.000 0.861 109 D CB -0.553 40.262 40.800 0.024 0.000 0.997 109 D HN 0.297 nan 8.370 nan 0.000 0.486 110 A N 1.242 124.028 122.820 -0.056 0.000 2.586 110 A HA 0.076 4.398 4.320 0.004 0.000 0.231 110 A C 1.969 179.496 177.584 -0.095 0.000 1.055 110 A CA 0.284 52.288 52.037 -0.055 0.000 0.756 110 A CB 0.384 19.362 19.000 -0.036 0.000 0.988 110 A HN 0.090 nan 8.150 nan 0.000 0.509 111 V N 1.176 121.049 119.914 -0.068 0.000 2.324 111 V HA -0.171 3.951 4.120 0.004 0.000 0.250 111 V C 1.314 177.298 176.094 -0.183 0.000 1.060 111 V CA 2.072 64.330 62.300 -0.069 0.000 1.042 111 V CB -0.950 30.879 31.823 0.009 0.000 0.650 111 V HN 0.800 nan 8.190 nan 0.000 0.450 112 R N 2.827 123.207 120.500 -0.200 0.000 2.216 112 R HA 0.342 4.684 4.340 0.004 0.000 0.332 112 R C -2.379 173.703 176.300 -0.363 0.000 1.056 112 R CA -1.819 54.028 56.100 -0.421 0.000 0.901 112 R CB 0.919 31.139 30.300 -0.133 0.000 1.039 112 R HN 0.413 nan 8.270 nan 0.000 0.456 113 P HA 0.050 nan 4.420 nan 0.000 0.276 113 P C -1.082 176.156 177.300 -0.103 0.000 1.261 113 P CA -0.350 62.605 63.100 -0.242 0.000 0.800 113 P CB 0.737 32.288 31.700 -0.248 0.000 1.066 114 E N 0.753 120.967 120.200 0.023 0.000 2.289 114 E HA 0.322 4.675 4.350 0.004 0.000 0.278 114 E C -0.779 175.930 176.600 0.181 0.000 1.032 114 E CA -0.370 56.107 56.400 0.128 0.000 0.854 114 E CB 0.284 30.100 29.700 0.193 0.000 1.046 114 E HN 0.251 nan 8.360 nan 0.000 0.409 115 I N 5.859 126.566 120.570 0.228 0.000 2.569 115 I HA 0.338 4.510 4.170 0.004 0.000 0.290 115 I C -0.621 175.739 176.117 0.404 0.000 1.088 115 I CA -0.697 60.741 61.300 0.231 0.000 1.047 115 I CB 0.980 39.074 38.000 0.157 0.000 1.237 115 I HN 0.455 nan 8.210 nan 0.000 0.421 116 F N 3.947 124.088 119.950 0.318 0.000 2.629 116 F HA 0.653 5.182 4.527 0.004 0.000 0.316 116 F C -1.129 174.800 175.800 0.215 0.000 1.081 116 F CA -1.381 56.782 58.000 0.271 0.000 0.954 116 F CB 1.458 40.542 39.000 0.140 0.000 1.337 116 F HN 0.233 nan 8.300 nan 0.000 0.474 117 F N 2.736 122.629 119.950 -0.094 0.000 2.438 117 F HA 0.381 4.909 4.527 0.002 0.000 0.356 117 F C 0.904 176.579 175.800 -0.207 0.000 1.099 117 F CA -0.098 57.509 58.000 -0.656 0.000 1.185 117 F CB 1.274 39.803 39.000 -0.786 0.000 1.115 117 F HN 0.724 nan 8.300 nan 0.000 0.526 118 K N 4.622 124.446 120.400 -0.961 0.000 2.225 118 K HA 0.567 4.889 4.320 0.004 0.000 0.204 118 K C -0.835 175.404 176.600 -0.601 0.000 1.047 118 K CA 0.914 56.904 56.287 -0.494 0.000 0.970 118 K CB 0.394 32.673 32.500 -0.367 0.000 0.939 118 K HN 0.640 nan 8.250 nan 0.000 0.472 119 A N -0.305 121.940 122.820 -0.959 0.000 2.605 119 A HA 0.499 4.821 4.320 0.004 0.000 0.294 119 A C -0.948 176.379 177.584 -0.427 0.000 1.062 119 A CA -0.434 51.286 52.037 -0.527 0.000 0.682 119 A CB 0.643 19.473 19.000 -0.284 0.000 1.278 119 A HN 0.261 nan 8.150 nan 0.000 0.410 120 T N -0.119 114.391 114.554 -0.074 0.000 2.918 120 T HA 0.611 4.963 4.350 0.004 0.000 0.283 120 T C -1.645 173.062 174.700 0.011 0.000 1.001 120 T CA -1.397 60.731 62.100 0.047 0.000 1.041 120 T CB 1.170 70.109 68.868 0.120 0.000 1.028 120 T HN 0.339 nan 8.240 nan 0.000 0.511 121 P HA -0.186 nan 4.420 nan 0.000 0.216 121 P C 1.344 178.682 177.300 0.063 0.000 1.153 121 P CA 1.347 64.483 63.100 0.060 0.000 0.858 121 P CB -0.144 31.597 31.700 0.069 0.000 0.789 122 N N 0.186 118.919 118.700 0.055 0.000 2.520 122 N HA -0.145 4.597 4.740 0.004 0.000 0.185 122 N C 1.538 177.066 175.510 0.030 0.000 1.068 122 N CA 0.794 53.874 53.050 0.049 0.000 0.911 122 N CB -0.669 37.848 38.487 0.049 0.000 0.961 122 N HN 0.209 nan 8.380 nan 0.000 0.446 123 R N -0.598 119.910 120.500 0.014 0.000 2.317 123 R HA 0.227 4.569 4.340 0.004 0.000 0.208 123 R C -0.065 176.211 176.300 -0.041 0.000 0.914 123 R CA -0.128 55.959 56.100 -0.023 0.000 1.060 123 R CB 0.231 30.503 30.300 -0.047 0.000 1.015 123 R HN 0.171 nan 8.270 nan 0.000 0.498 124 C N 0.992 120.298 119.300 0.010 0.000 2.364 124 C HA 0.566 5.028 4.460 0.004 0.000 0.356 124 C C 0.560 175.557 174.990 0.012 0.000 1.201 124 C CA -0.943 58.105 59.018 0.050 0.000 2.227 124 C CB 1.319 29.182 27.740 0.205 0.000 2.387 124 C HN 0.193 nan 8.230 nan 0.000 0.546 125 V N 0.699 120.595 119.914 -0.030 0.000 3.126 125 V HA 1.073 5.196 4.120 0.004 0.000 0.314 125 V C 0.017 175.983 176.094 -0.214 0.000 1.138 125 V CA -0.150 62.092 62.300 -0.097 0.000 1.034 125 V CB 1.376 33.151 31.823 -0.080 0.000 1.075 125 V HN 1.042 nan 8.190 nan 0.000 0.442 126 G N -1.083 107.575 108.800 -0.236 0.000 3.108 126 G HA2 0.495 4.457 3.960 0.004 0.000 0.268 126 G HA3 0.495 4.457 3.960 0.004 0.000 0.268 126 G C -1.024 173.752 174.900 -0.207 0.000 1.361 126 G CA -0.995 43.925 45.100 -0.299 0.000 1.047 126 G HN 1.202 nan 8.290 nan 0.000 0.540 127 H N -0.686 118.211 119.070 -0.289 0.000 3.192 127 H HA 0.298 4.855 4.556 0.003 0.000 0.295 127 H C 1.565 176.549 175.328 -0.574 0.000 0.943 127 H CA 1.925 57.766 56.048 -0.344 0.000 1.416 127 H CB 0.198 29.813 29.762 -0.244 0.000 1.434 127 H HN 1.297 nan 8.280 nan 0.000 0.565 128 G N 3.387 111.487 108.800 -1.166 0.000 2.179 128 G HA2 -0.250 3.712 3.960 0.004 0.000 0.260 128 G HA3 -0.250 3.712 3.960 0.004 0.000 0.260 128 G C 0.172 174.716 174.900 -0.593 0.000 0.977 128 G CA 0.360 44.544 45.100 -1.525 0.000 0.641 128 G HN 0.659 nan 8.290 nan 0.000 0.533 129 E N -0.087 119.891 120.200 -0.370 0.000 2.232 129 E HA 0.691 5.043 4.350 0.004 0.000 0.264 129 E C 0.364 176.883 176.600 -0.136 0.000 0.973 129 E CA -0.355 55.931 56.400 -0.190 0.000 0.849 129 E CB 1.512 31.126 29.700 -0.143 0.000 1.198 129 E HN 0.611 nan 8.360 nan 0.000 0.407 130 A N 2.316 125.090 122.820 -0.077 0.000 2.354 130 A HA 0.348 4.670 4.320 0.004 0.000 0.281 130 A C 0.302 177.866 177.584 -0.034 0.000 1.174 130 A CA -0.399 51.611 52.037 -0.045 0.000 0.828 130 A CB -0.567 18.421 19.000 -0.020 0.000 1.099 130 A HN 0.599 nan 8.150 nan 0.000 0.516 131 I N 0.078 120.632 120.570 -0.027 0.000 3.079 131 I HA 0.718 4.891 4.170 0.004 0.000 0.295 131 I C 0.298 176.434 176.117 0.032 0.000 1.094 131 I CA -0.576 60.719 61.300 -0.008 0.000 1.295 131 I CB 1.259 39.254 38.000 -0.008 0.000 1.443 131 I HN 0.600 nan 8.210 nan 0.000 0.607 132 A N 3.060 125.930 122.820 0.084 0.000 2.498 132 A HA 0.753 5.075 4.320 0.004 0.000 0.298 132 A C -1.006 176.716 177.584 0.229 0.000 1.075 132 A CA -0.595 51.532 52.037 0.149 0.000 0.714 132 A CB 1.798 20.907 19.000 0.183 0.000 1.299 132 A HN 0.541 nan 8.150 nan 0.000 0.407 133 V N 2.499 122.478 119.914 0.109 0.000 2.417 133 V HA 0.356 4.478 4.120 0.004 0.000 0.291 133 V C 0.503 176.547 176.094 -0.084 0.000 1.024 133 V CA -0.660 61.656 62.300 0.027 0.000 0.861 133 V CB 1.394 33.222 31.823 0.009 0.000 0.985 133 V HN 0.961 nan 8.190 nan 0.000 0.436 134 R N 2.236 122.565 120.500 -0.286 0.000 2.697 134 R HA 0.005 4.347 4.340 0.004 0.000 0.265 134 R C 1.724 177.918 176.300 -0.177 0.000 1.009 134 R CA 0.653 56.538 56.100 -0.359 0.000 1.099 134 R CB 0.482 30.469 30.300 -0.521 0.000 0.965 134 R HN 0.971 nan 8.270 nan 0.000 0.428 135 S N 0.982 116.598 115.700 -0.139 0.000 2.400 135 S HA -0.164 4.308 4.470 0.004 0.000 0.232 135 S C 0.937 175.488 174.600 -0.082 0.000 1.025 135 S CA 1.549 59.697 58.200 -0.086 0.000 0.993 135 S CB -0.063 63.097 63.200 -0.068 0.000 0.808 135 S HN 0.781 nan 8.310 nan 0.000 0.478 136 D N 0.756 121.091 120.400 -0.108 0.000 2.491 136 D HA 0.316 4.958 4.640 0.004 0.000 0.228 136 D C -0.030 176.214 176.300 -0.094 0.000 1.183 136 D CA -0.290 53.654 54.000 -0.094 0.000 0.827 136 D CB -0.047 40.689 40.800 -0.107 0.000 0.989 136 D HN 0.272 nan 8.370 nan 0.000 0.494 137 S N -0.190 115.455 115.700 -0.092 0.000 2.451 137 S HA 0.278 4.750 4.470 0.004 0.000 0.301 137 S C 0.445 175.044 174.600 -0.001 0.000 1.116 137 S CA -0.587 57.577 58.200 -0.061 0.000 1.093 137 S CB 1.447 64.585 63.200 -0.104 0.000 1.017 137 S HN 0.116 nan 8.310 nan 0.000 0.482 138 E N 2.827 123.059 120.200 0.053 0.000 2.481 138 E HA 0.121 4.473 4.350 0.004 0.000 0.198 138 E C -1.014 175.715 176.600 0.215 0.000 1.027 138 E CA -0.051 56.407 56.400 0.095 0.000 0.900 138 E CB 0.546 30.290 29.700 0.074 0.000 0.993 138 E HN 0.637 nan 8.360 nan 0.000 0.482 139 W N 1.445 122.726 121.300 -0.031 0.000 2.320 139 W HA 0.259 4.921 4.660 0.005 0.000 0.287 139 W C -1.545 174.957 176.519 -0.028 0.000 1.041 139 W CA -0.615 56.718 57.345 -0.021 0.000 1.148 139 W CB 0.584 30.032 29.460 -0.019 0.000 1.046 139 W HN -0.378 nan 8.180 nan 0.000 0.295 140 T N 5.809 120.322 114.554 -0.069 0.000 2.797 140 T HA 0.694 5.046 4.350 0.004 0.000 0.279 140 T C -0.541 174.050 174.700 -0.182 0.000 0.991 140 T CA -0.410 61.581 62.100 -0.181 0.000 0.979 140 T CB 1.243 70.075 68.868 -0.059 0.000 0.943 140 T HN 0.209 nan 8.240 nan 0.000 0.444 141 L N 5.186 126.245 121.223 -0.273 0.000 2.362 141 L HA 0.550 4.892 4.340 0.004 0.000 0.271 141 L C -2.252 174.538 176.870 -0.133 0.000 1.002 141 L CA -2.579 52.138 54.840 -0.205 0.000 0.818 141 L CB 2.593 44.471 42.059 -0.303 0.000 1.298 141 L HN 0.364 nan 8.230 nan 0.000 0.420 142 P HA 0.190 nan 4.420 nan 0.000 0.284 142 P C -1.317 175.945 177.300 -0.064 0.000 1.253 142 P CA -0.426 62.642 63.100 -0.053 0.000 0.800 142 P CB 0.973 32.660 31.700 -0.021 0.000 0.961 143 E N 3.859 124.040 120.200 -0.032 0.000 2.101 143 E HA 0.267 4.619 4.350 0.004 0.000 0.260 143 E C -2.220 174.389 176.600 0.014 0.000 0.897 143 E CA -2.257 54.132 56.400 -0.019 0.000 0.744 143 E CB 1.200 30.898 29.700 -0.003 0.000 1.140 143 E HN 0.362 nan 8.360 nan 0.000 0.419 144 P HA 0.061 nan 4.420 nan 0.000 0.276 144 P C -0.826 176.501 177.300 0.044 0.000 1.253 144 P CA 0.168 63.288 63.100 0.034 0.000 0.766 144 P CB 0.801 32.522 31.700 0.035 0.000 0.845 145 E N 1.883 122.124 120.200 0.067 0.000 2.356 145 E HA 0.362 4.714 4.350 0.004 0.000 0.275 145 E C -0.915 175.744 176.600 0.097 0.000 0.904 145 E CA -1.232 55.224 56.400 0.094 0.000 0.757 145 E CB 2.106 31.866 29.700 0.100 0.000 1.232 145 E HN 0.249 nan 8.360 nan 0.000 0.442 146 L N 1.952 123.244 121.223 0.116 0.000 2.331 146 L HA 0.553 4.895 4.340 0.004 0.000 0.278 146 L C -0.948 175.985 176.870 0.105 0.000 1.106 146 L CA 0.209 55.115 54.840 0.110 0.000 0.824 146 L CB 0.733 42.853 42.059 0.102 0.000 1.142 146 L HN 0.666 nan 8.230 nan 0.000 0.443 147 A N 5.031 127.910 122.820 0.099 0.000 2.386 147 A HA 0.737 5.059 4.320 0.004 0.000 0.311 147 A C -0.981 176.616 177.584 0.023 0.000 1.068 147 A CA -0.339 51.722 52.037 0.039 0.000 0.743 147 A CB 1.591 20.582 19.000 -0.015 0.000 1.258 147 A HN 0.935 nan 8.150 nan 0.000 0.429 148 V N 0.363 120.245 119.914 -0.055 0.000 2.532 148 V HA 0.779 4.901 4.120 0.004 0.000 0.295 148 V C -0.071 175.917 176.094 -0.175 0.000 1.041 148 V CA -0.775 61.421 62.300 -0.173 0.000 0.926 148 V CB 1.187 32.880 31.823 -0.216 0.000 0.992 148 V HN 0.607 nan 8.190 nan 0.000 0.457 149 V N 5.502 125.294 119.914 -0.203 0.000 2.465 149 V HA 0.501 4.623 4.120 0.004 0.000 0.279 149 V C 0.100 176.101 176.094 -0.154 0.000 1.045 149 V CA -0.262 61.940 62.300 -0.163 0.000 0.938 149 V CB 0.971 32.716 31.823 -0.131 0.000 0.986 149 V HN 0.784 nan 8.190 nan 0.000 0.467 150 L N 3.928 125.080 121.223 -0.118 0.000 2.333 150 L HA 0.641 4.983 4.340 0.004 0.000 0.269 150 L C -0.202 176.625 176.870 -0.073 0.000 1.010 150 L CA -0.912 53.867 54.840 -0.101 0.000 0.818 150 L CB 2.018 44.017 42.059 -0.099 0.000 1.306 150 L HN 0.748 nan 8.230 nan 0.000 0.430 151 D N -0.865 119.498 120.400 -0.063 0.000 2.506 151 D HA 0.129 4.771 4.640 0.004 0.000 0.272 151 D C 0.962 177.234 176.300 -0.047 0.000 1.214 151 D CA -0.266 53.707 54.000 -0.046 0.000 1.067 151 D CB 0.702 41.480 40.800 -0.036 0.000 1.117 151 D HN 0.492 nan 8.370 nan 0.000 0.578 152 S N -0.974 114.704 115.700 -0.037 0.000 2.474 152 S HA -0.152 4.320 4.470 0.004 0.000 0.235 152 S C 0.953 175.524 174.600 -0.048 0.000 0.997 152 S CA 0.747 58.924 58.200 -0.038 0.000 0.949 152 S CB -0.907 62.278 63.200 -0.026 0.000 0.766 152 S HN 0.575 nan 8.310 nan 0.000 0.517 153 N N 0.936 119.608 118.700 -0.047 0.000 2.353 153 N HA 0.347 5.089 4.740 0.004 0.000 0.185 153 N C 0.969 176.444 175.510 -0.059 0.000 1.098 153 N CA 0.308 53.328 53.050 -0.050 0.000 0.872 153 N CB 0.279 38.741 38.487 -0.040 0.000 0.970 153 N HN 0.568 nan 8.380 nan 0.000 0.467 154 G N 1.321 110.081 108.800 -0.066 0.000 2.131 154 G HA2 -0.286 3.676 3.960 0.004 0.000 0.223 154 G HA3 -0.286 3.676 3.960 0.004 0.000 0.223 154 G C -0.065 174.795 174.900 -0.067 0.000 0.990 154 G CA -0.354 44.701 45.100 -0.075 0.000 0.671 154 G HN 0.291 nan 8.290 nan 0.000 0.521 155 K N 0.541 120.905 120.400 -0.060 0.000 2.249 155 K HA 0.535 4.857 4.320 0.004 0.000 0.280 155 K C 0.675 177.226 176.600 -0.081 0.000 1.033 155 K CA -0.806 55.447 56.287 -0.057 0.000 0.946 155 K CB 0.280 32.755 32.500 -0.042 0.000 1.005 155 K HN 0.219 nan 8.250 nan 0.000 0.469 156 I N 6.636 127.146 120.570 -0.100 0.000 2.494 156 I HA -0.070 4.102 4.170 0.004 0.000 0.289 156 I C 1.065 177.085 176.117 -0.161 0.000 1.106 156 I CA 0.091 61.284 61.300 -0.177 0.000 1.369 156 I CB 0.496 38.344 38.000 -0.253 0.000 1.410 156 I HN 0.621 nan 8.210 nan 0.000 0.523 157 L N 6.246 127.373 121.223 -0.160 0.000 2.477 157 L HA 0.367 4.709 4.340 0.004 0.000 0.220 157 L C 1.041 177.833 176.870 -0.130 0.000 1.106 157 L CA 0.052 54.831 54.840 -0.102 0.000 0.851 157 L CB -0.190 41.827 42.059 -0.071 0.000 0.994 157 L HN 0.816 nan 8.230 nan 0.000 0.462 158 G N -1.876 106.772 108.800 -0.255 0.000 2.322 158 G HA2 0.364 4.326 3.960 0.004 0.000 0.295 158 G HA3 0.364 4.326 3.960 0.004 0.000 0.295 158 G C -2.194 172.454 174.900 -0.420 0.000 1.369 158 G CA -0.599 44.352 45.100 -0.249 0.000 0.821 158 G HN -0.218 nan 8.290 nan 0.000 0.536 159 Y N -1.025 119.262 120.300 -0.022 0.000 2.536 159 Y HA 0.851 5.404 4.550 0.005 0.000 0.347 159 Y C 0.624 176.528 175.900 0.006 0.000 1.000 159 Y CA -0.474 57.615 58.100 -0.018 0.000 1.051 159 Y CB 2.901 41.347 38.460 -0.024 0.000 1.259 159 Y HN 0.773 nan 8.280 nan 0.000 0.468 160 T N 1.254 115.920 114.554 0.187 0.000 2.739 160 T HA 0.575 4.927 4.350 0.004 0.000 0.303 160 T C -1.686 173.097 174.700 0.139 0.000 1.389 160 T CA -0.613 61.580 62.100 0.154 0.000 1.001 160 T CB 0.827 69.802 68.868 0.177 0.000 1.436 160 T HN 0.461 nan 8.240 nan 0.000 0.500 161 I N 2.692 123.345 120.570 0.139 0.000 2.365 161 I HA 0.506 4.678 4.170 0.004 0.000 0.291 161 I C 0.124 176.333 176.117 0.154 0.000 1.004 161 I CA -0.337 61.035 61.300 0.121 0.000 1.311 161 I CB 1.347 39.404 38.000 0.096 0.000 1.401 161 I HN 0.526 nan 8.210 nan 0.000 0.491 162 M N 5.599 125.271 119.600 0.121 0.000 2.535 162 M HA 0.381 4.863 4.480 0.004 0.000 0.314 162 M C -1.504 174.848 176.300 0.088 0.000 1.153 162 M CA -0.604 54.770 55.300 0.124 0.000 0.924 162 M CB 1.914 34.557 32.600 0.072 0.000 1.710 162 M HN 0.397 nan 8.290 nan 0.000 0.451 163 D N 2.726 123.174 120.400 0.080 0.000 2.454 163 D HA 0.149 4.791 4.640 0.004 0.000 0.225 163 D C -1.275 175.044 176.300 0.031 0.000 1.081 163 D CA -0.135 53.894 54.000 0.048 0.000 0.864 163 D CB 0.882 41.704 40.800 0.037 0.000 1.040 163 D HN 0.553 nan 8.370 nan 0.000 0.517 164 D N 3.911 124.333 120.400 0.036 0.000 2.545 164 D HA 0.033 4.675 4.640 0.004 0.000 0.227 164 D C -0.317 175.990 176.300 0.011 0.000 1.150 164 D CA -0.394 53.630 54.000 0.041 0.000 1.046 164 D CB 0.043 40.905 40.800 0.104 0.000 1.098 164 D HN 0.018 nan 8.370 nan 0.000 0.502 165 V N 2.792 122.696 119.914 -0.016 0.000 2.493 165 V HA 0.119 4.241 4.120 0.004 0.000 0.292 165 V C 0.486 176.591 176.094 0.018 0.000 1.016 165 V CA 0.152 62.446 62.300 -0.010 0.000 1.097 165 V CB 0.615 32.430 31.823 -0.012 0.000 0.947 165 V HN 0.470 nan 8.190 nan 0.000 0.479 166 S N 3.595 119.285 115.700 -0.017 0.000 2.647 166 S HA 0.611 5.083 4.470 0.004 0.000 0.300 166 S C 0.261 174.787 174.600 -0.124 0.000 1.129 166 S CA -0.394 57.774 58.200 -0.053 0.000 1.029 166 S CB 1.763 64.882 63.200 -0.134 0.000 1.007 166 S HN 1.024 nan 8.310 nan 0.000 0.484 167 A N 3.669 126.443 122.820 -0.076 0.000 2.981 167 A HA 0.175 4.497 4.320 0.004 0.000 0.280 167 A C 1.565 179.007 177.584 -0.235 0.000 1.797 167 A CA -0.285 51.658 52.037 -0.157 0.000 1.456 167 A CB -0.253 18.661 19.000 -0.143 0.000 1.057 167 A HN 0.688 nan 8.150 nan 0.000 0.602 168 R N 1.502 121.730 120.500 -0.454 0.000 2.127 168 R HA -0.168 4.174 4.340 0.004 0.000 0.238 168 R C 1.393 177.471 176.300 -0.370 0.000 1.134 168 R CA 1.703 57.412 56.100 -0.652 0.000 0.975 168 R CB -0.348 29.069 30.300 -1.472 0.000 0.865 168 R HN 0.912 nan 8.270 nan 0.000 0.447 169 D N 0.495 120.842 120.400 -0.089 0.000 2.144 169 D HA -0.163 4.479 4.640 0.004 0.000 0.200 169 D C 2.045 178.364 176.300 0.032 0.000 0.978 169 D CA 0.888 54.986 54.000 0.162 0.000 0.833 169 D CB -0.568 40.383 40.800 0.253 0.000 0.961 169 D HN 0.225 nan 8.370 nan 0.000 0.470 170 L N 0.519 121.731 121.223 -0.018 0.000 2.056 170 L HA -0.103 4.239 4.340 0.004 0.000 0.207 170 L C 2.874 179.798 176.870 0.090 0.000 1.078 170 L CA 1.405 56.252 54.840 0.013 0.000 0.749 170 L CB -0.628 41.398 42.059 -0.055 0.000 0.901 170 L HN 0.107 nan 8.230 nan 0.000 0.433 171 E N 0.816 121.014 120.200 -0.002 0.000 2.085 171 E HA -0.260 4.092 4.350 0.004 0.000 0.194 171 E C 2.179 178.770 176.600 -0.014 0.000 0.994 171 E CA 1.376 57.774 56.400 -0.003 0.000 0.801 171 E CB 0.030 29.687 29.700 -0.073 0.000 0.743 171 E HN 0.443 nan 8.360 nan 0.000 0.453 172 A N 1.204 123.951 122.820 -0.123 0.000 1.930 172 A HA -0.217 4.105 4.320 0.004 0.000 0.217 172 A C 2.074 179.643 177.584 -0.026 0.000 1.175 172 A CA 1.543 53.431 52.037 -0.248 0.000 0.627 172 A CB -0.582 18.033 19.000 -0.642 0.000 0.815 172 A HN 0.464 nan 8.150 nan 0.000 0.443 173 E N -0.817 119.419 120.200 0.060 0.000 2.118 173 E HA -0.182 4.170 4.350 0.004 0.000 0.195 173 E C -0.206 176.453 176.600 0.099 0.000 0.992 173 E CA 0.997 57.478 56.400 0.136 0.000 0.804 173 E CB 0.064 29.899 29.700 0.226 0.000 0.741 173 E HN 0.500 nan 8.360 nan 0.000 0.458 174 N N -1.833 116.892 118.700 0.042 0.000 2.929 174 N HA 0.035 4.777 4.740 0.004 0.000 0.245 174 N C -2.615 172.798 175.510 -0.162 0.000 1.081 174 N CA -0.969 51.978 53.050 -0.171 0.000 1.048 174 N CB 1.680 39.826 38.487 -0.569 0.000 1.629 174 N HN -0.244 nan 8.380 nan 0.000 0.598 175 P HA -0.032 nan 4.420 nan 0.000 0.228 175 P C 1.328 178.564 177.300 -0.107 0.000 1.151 175 P CA 0.636 63.689 63.100 -0.080 0.000 0.770 175 P CB 0.531 32.170 31.700 -0.102 0.000 0.786 176 L N -2.318 118.780 121.223 -0.209 0.000 2.478 176 L HA -0.060 4.282 4.340 0.004 0.000 0.223 176 L C 1.765 178.586 176.870 -0.082 0.000 1.140 176 L CA 0.815 55.544 54.840 -0.185 0.000 0.842 176 L CB -0.760 41.144 42.059 -0.258 0.000 0.953 176 L HN -0.047 nan 8.230 nan 0.000 0.452 177 Y N -1.307 118.983 120.300 -0.016 0.000 2.466 177 Y HA -0.009 4.543 4.550 0.003 0.000 0.272 177 Y C 1.837 177.719 175.900 -0.031 0.000 1.169 177 Y CA -0.620 57.468 58.100 -0.021 0.000 1.285 177 Y CB -0.268 38.178 38.460 -0.025 0.000 1.078 177 Y HN 0.039 nan 8.280 nan 0.000 0.523 178 L N 1.588 122.860 121.223 0.082 0.000 2.013 178 L HA -0.156 4.186 4.340 0.004 0.000 0.212 178 L C -0.635 176.235 176.870 0.000 0.000 1.073 178 L CA 2.194 57.031 54.840 -0.004 0.000 0.753 178 L CB -1.618 40.400 42.059 -0.068 0.000 0.890 178 L HN 0.039 nan 8.230 nan 0.000 0.432 179 P HA -0.177 nan 4.420 nan 0.000 0.217 179 P C 1.489 178.846 177.300 0.095 0.000 1.150 179 P CA 1.370 64.517 63.100 0.079 0.000 0.832 179 P CB -0.080 31.675 31.700 0.093 0.000 0.787 180 Q N -0.363 119.488 119.800 0.085 0.000 2.167 180 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 180 Q C 2.225 178.256 176.000 0.051 0.000 0.970 180 Q CA 1.840 57.678 55.803 0.058 0.000 0.855 180 Q CB -0.579 28.161 28.738 0.003 0.000 0.911 180 Q HN 0.336 nan 8.270 nan 0.000 0.438 181 S N -0.076 115.649 115.700 0.042 0.000 2.489 181 S HA -0.002 4.470 4.470 0.004 0.000 0.228 181 S C 1.649 176.328 174.600 0.130 0.000 0.995 181 S CA 0.522 58.735 58.200 0.022 0.000 0.934 181 S CB 0.227 63.411 63.200 -0.027 0.000 0.771 181 S HN 0.134 nan 8.310 nan 0.000 0.522 182 K N 0.134 120.617 120.400 0.138 0.000 2.399 182 K HA 0.424 4.746 4.320 0.004 0.000 0.196 182 K C -0.093 176.564 176.600 0.095 0.000 1.117 182 K CA 0.251 56.604 56.287 0.110 0.000 0.965 182 K CB 0.675 33.181 32.500 0.010 0.000 0.983 182 K HN 0.430 nan 8.250 nan 0.000 0.531 183 I N 2.002 122.684 120.570 0.186 0.000 2.411 183 I HA 0.284 4.457 4.170 0.004 0.000 0.284 183 I C -0.996 175.258 176.117 0.229 0.000 1.012 183 I CA -1.098 60.261 61.300 0.097 0.000 1.119 183 I CB 1.050 39.125 38.000 0.125 0.000 1.261 183 I HN 0.032 nan 8.210 nan 0.000 0.448 184 Y N 3.801 124.106 120.300 0.008 0.000 2.814 184 Y HA 0.679 5.231 4.550 0.004 0.000 0.348 184 Y C -0.766 175.137 175.900 0.005 0.000 1.245 184 Y CA -1.764 56.340 58.100 0.006 0.000 1.086 184 Y CB 0.524 38.981 38.460 -0.005 0.000 1.373 184 Y HN 0.470 nan 8.280 nan 0.000 0.451 185 A N 1.313 124.232 122.820 0.166 0.000 2.537 185 A HA 0.439 4.761 4.320 0.004 0.000 0.260 185 A C 1.383 178.984 177.584 0.028 0.000 1.082 185 A CA 1.022 53.101 52.037 0.070 0.000 0.765 185 A CB -1.580 17.477 19.000 0.095 0.000 1.019 185 A HN 2.414 nan 8.150 nan 0.000 0.507 186 G N 0.886 109.630 108.800 -0.093 0.000 2.137 186 G HA2 -0.299 3.663 3.960 0.004 0.000 0.237 186 G HA3 -0.299 3.663 3.960 0.004 0.000 0.237 186 G C 0.940 175.679 174.900 -0.268 0.000 1.002 186 G CA 0.713 45.751 45.100 -0.103 0.000 0.702 186 G HN 2.179 nan 8.290 nan 0.000 0.515 187 C N -1.388 117.548 119.300 -0.607 0.000 2.539 187 C HA 0.670 5.133 4.460 0.004 0.000 0.271 187 C C 1.250 176.034 174.990 -0.343 0.000 1.412 187 C CA -0.699 57.800 59.018 -0.866 0.000 1.729 187 C CB -1.538 25.445 27.740 -1.261 0.000 1.739 187 C HN 1.350 nan 8.230 nan 0.000 0.570 188 C N 1.240 120.423 119.300 -0.195 0.000 2.931 188 C HA 0.751 5.213 4.460 0.004 0.000 0.370 188 C C -0.426 174.572 174.990 0.013 0.000 1.071 188 C CA 0.579 59.555 59.018 -0.070 0.000 1.266 188 C CB 0.622 28.318 27.740 -0.074 0.000 1.691 188 C HN 0.934 nan 8.230 nan 0.000 0.511 189 A N 4.380 127.239 122.820 0.065 0.000 2.475 189 A HA 1.029 5.351 4.320 0.004 0.000 0.301 189 A C -1.109 176.594 177.584 0.198 0.000 1.059 189 A CA -0.436 51.643 52.037 0.070 0.000 0.710 189 A CB 1.193 20.186 19.000 -0.011 0.000 1.288 189 A HN 1.889 nan 8.150 nan 0.000 0.408 190 F N -0.723 119.219 119.950 -0.014 0.000 2.668 190 F HA 0.893 5.421 4.527 0.001 0.000 0.309 190 F C 0.195 176.004 175.800 0.014 0.000 1.117 190 F CA -0.112 57.888 58.000 0.000 0.000 0.951 190 F CB 1.064 40.058 39.000 -0.010 0.000 1.323 190 F HN 1.870 nan 8.300 nan 0.000 0.451 191 G N 0.996 109.873 108.800 0.129 0.000 2.250 191 G HA2 0.132 4.094 3.960 0.004 0.000 0.252 191 G HA3 0.132 4.094 3.960 0.004 0.000 0.252 191 G C -2.953 171.956 174.900 0.016 0.000 1.325 191 G CA -0.229 44.887 45.100 0.026 0.000 1.091 191 G HN 0.602 nan 8.290 nan 0.000 0.476 192 P HA 0.194 nan 4.420 nan 0.000 0.236 192 P C 0.825 178.125 177.300 0.001 0.000 1.177 192 P CA 1.707 64.711 63.100 -0.161 0.000 0.773 192 P CB 0.105 31.485 31.700 -0.533 0.000 0.878 193 V N -3.421 116.526 119.914 0.055 0.000 3.126 193 V HA 0.585 4.707 4.120 0.004 0.000 0.314 193 V C -0.330 175.838 176.094 0.124 0.000 1.138 193 V CA -1.606 60.768 62.300 0.124 0.000 1.034 193 V CB 2.157 34.057 31.823 0.129 0.000 1.075 193 V HN -0.292 nan 8.190 nan 0.000 0.442 194 I N 2.231 122.869 120.570 0.114 0.000 2.378 194 I HA 0.557 4.730 4.170 0.004 0.000 0.291 194 I C -0.193 175.953 176.117 0.048 0.000 0.992 194 I CA -0.947 60.405 61.300 0.088 0.000 1.154 194 I CB 1.916 39.956 38.000 0.068 0.000 1.315 194 I HN 0.749 nan 8.210 nan 0.000 0.448 195 V N 2.543 122.496 119.914 0.065 0.000 2.481 195 V HA 0.573 4.695 4.120 0.004 0.000 0.286 195 V C 0.468 176.582 176.094 0.032 0.000 1.042 195 V CA -0.506 61.818 62.300 0.041 0.000 0.928 195 V CB 1.088 32.953 31.823 0.070 0.000 0.986 195 V HN 0.831 nan 8.190 nan 0.000 0.462 196 T N 1.464 115.978 114.554 -0.066 0.000 2.856 196 T HA 0.113 4.465 4.350 0.004 0.000 0.306 196 T C 1.297 176.045 174.700 0.080 0.000 1.062 196 T CA 0.572 62.621 62.100 -0.084 0.000 1.083 196 T CB 0.968 69.614 68.868 -0.370 0.000 0.984 196 T HN 0.896 nan 8.240 nan 0.000 0.542 197 S N 0.989 116.758 115.700 0.114 0.000 2.383 197 S HA -0.159 4.313 4.470 0.004 0.000 0.229 197 S C 1.667 176.391 174.600 0.206 0.000 1.030 197 S CA 1.655 59.974 58.200 0.198 0.000 1.002 197 S CB -0.838 62.432 63.200 0.116 0.000 0.829 197 S HN 0.949 nan 8.310 nan 0.000 0.467 198 D N 0.523 121.027 120.400 0.174 0.000 2.348 198 D HA -0.060 4.582 4.640 0.004 0.000 0.216 198 D C 1.384 177.744 176.300 0.099 0.000 0.970 198 D CA 0.466 54.550 54.000 0.141 0.000 0.889 198 D CB -0.494 40.410 40.800 0.174 0.000 0.912 198 D HN 0.379 nan 8.370 nan 0.000 0.524 199 E N -0.045 120.208 120.200 0.089 0.000 2.482 199 E HA 0.111 4.463 4.350 0.004 0.000 0.196 199 E C 0.447 177.056 176.600 0.015 0.000 1.047 199 E CA 0.234 56.662 56.400 0.047 0.000 0.869 199 E CB 0.757 30.477 29.700 0.034 0.000 0.836 199 E HN 0.472 nan 8.360 nan 0.000 0.520 200 I N 1.520 122.094 120.570 0.008 0.000 2.448 200 I HA 0.103 4.275 4.170 0.004 0.000 0.281 200 I C 1.039 177.123 176.117 -0.055 0.000 1.027 200 I CA -0.480 60.763 61.300 -0.094 0.000 1.111 200 I CB 1.677 39.472 38.000 -0.341 0.000 1.236 200 I HN -0.320 nan 8.210 nan 0.000 0.452 201 K N 2.916 123.294 120.400 -0.036 0.000 2.002 201 K HA -0.063 4.259 4.320 0.004 0.000 0.209 201 K C 0.641 177.232 176.600 -0.015 0.000 1.048 201 K CA 1.406 57.689 56.287 -0.007 0.000 0.930 201 K CB -0.137 32.365 32.500 0.003 0.000 0.714 201 K HN 0.472 nan 8.250 nan 0.000 0.438 202 N N 0.048 118.720 118.700 -0.047 0.000 2.540 202 N HA 0.138 4.880 4.740 0.004 0.000 0.275 202 N C -2.304 173.118 175.510 -0.147 0.000 1.053 202 N CA -1.889 51.138 53.050 -0.038 0.000 0.876 202 N CB 1.745 40.252 38.487 0.033 0.000 1.284 202 N HN -0.214 nan 8.380 nan 0.000 0.518 203 P HA -0.090 nan 4.420 nan 0.000 0.225 203 P C 0.062 177.097 177.300 -0.440 0.000 1.148 203 P CA 1.131 63.924 63.100 -0.511 0.000 0.779 203 P CB 0.004 31.316 31.700 -0.646 0.000 0.780 204 Y N -0.767 119.515 120.300 -0.030 0.000 2.645 204 Y HA 0.332 4.885 4.550 0.004 0.000 0.307 204 Y C 1.177 177.079 175.900 0.004 0.000 1.151 204 Y CA -0.181 57.917 58.100 -0.003 0.000 1.291 204 Y CB 0.236 38.695 38.460 -0.000 0.000 1.135 204 Y HN -0.110 nan 8.280 nan 0.000 0.523 205 S N 1.162 116.902 115.700 0.065 0.000 2.593 205 S HA 0.456 4.928 4.470 0.004 0.000 0.178 205 S C -1.127 173.479 174.600 0.009 0.000 1.114 205 S CA -0.353 57.877 58.200 0.050 0.000 1.199 205 S CB -0.617 62.611 63.200 0.045 0.000 1.564 205 S HN 0.270 nan 8.310 nan 0.000 0.407 206 L N 1.156 122.385 121.223 0.010 0.000 2.401 206 L HA 0.647 4.990 4.340 0.004 0.000 0.266 206 L C -0.828 176.057 176.870 0.024 0.000 0.991 206 L CA -0.990 53.847 54.840 -0.006 0.000 0.818 206 L CB 1.827 43.856 42.059 -0.049 0.000 1.321 206 L HN 0.193 nan 8.230 nan 0.000 0.413 207 D N 3.338 123.748 120.400 0.018 0.000 2.277 207 D HA 0.455 5.097 4.640 0.004 0.000 0.249 207 D C -0.397 175.918 176.300 0.025 0.000 1.134 207 D CA 0.126 54.141 54.000 0.025 0.000 0.863 207 D CB 2.105 42.916 40.800 0.018 0.000 1.143 207 D HN 0.267 nan 8.370 nan 0.000 0.458 208 I N 1.792 122.380 120.570 0.031 0.000 2.378 208 I HA 0.185 4.358 4.170 0.004 0.000 0.291 208 I C 0.087 176.222 176.117 0.031 0.000 0.992 208 I CA -0.349 60.970 61.300 0.032 0.000 1.154 208 I CB 1.648 39.668 38.000 0.032 0.000 1.315 208 I HN 0.033 nan 8.210 nan 0.000 0.448 209 T N 6.934 121.512 114.554 0.040 0.000 2.824 209 T HA 0.523 4.875 4.350 0.004 0.000 0.282 209 T C -0.739 174.006 174.700 0.075 0.000 0.993 209 T CA -0.459 61.670 62.100 0.047 0.000 0.967 209 T CB 1.897 70.785 68.868 0.033 0.000 0.960 209 T HN 0.273 nan 8.240 nan 0.000 0.441 210 L N 3.272 124.566 121.223 0.117 0.000 2.313 210 L HA 0.706 5.049 4.340 0.004 0.000 0.283 210 L C -0.880 176.122 176.870 0.220 0.000 1.013 210 L CA -0.271 54.672 54.840 0.173 0.000 0.816 210 L CB 0.972 43.160 42.059 0.215 0.000 1.236 210 L HN 0.497 nan 8.230 nan 0.000 0.419 211 K N 5.966 126.476 120.400 0.183 0.000 2.397 211 K HA 0.621 4.943 4.320 0.004 0.000 0.253 211 K C -1.331 175.391 176.600 0.203 0.000 0.932 211 K CA -0.431 55.969 56.287 0.190 0.000 0.795 211 K CB 2.169 34.734 32.500 0.108 0.000 1.159 211 K HN 0.552 nan 8.250 nan 0.000 0.424 212 I N 2.835 123.565 120.570 0.267 0.000 2.354 212 I HA 0.309 4.481 4.170 0.004 0.000 0.292 212 I C -0.646 175.609 176.117 0.229 0.000 0.989 212 I CA -1.187 60.255 61.300 0.238 0.000 1.188 212 I CB 1.743 39.921 38.000 0.297 0.000 1.342 212 I HN 0.158 nan 8.210 nan 0.000 0.457 213 V N 6.825 126.828 119.914 0.149 0.000 2.384 213 V HA 0.448 4.570 4.120 0.004 0.000 0.287 213 V C -0.073 176.058 176.094 0.061 0.000 1.020 213 V CA -0.642 61.725 62.300 0.112 0.000 0.850 213 V CB 1.641 33.511 31.823 0.078 0.000 0.987 213 V HN 0.667 nan 8.190 nan 0.000 0.436 214 R N 3.454 123.978 120.500 0.040 0.000 2.337 214 R HA 0.418 4.760 4.340 0.004 0.000 0.319 214 R C -0.022 176.260 176.300 -0.029 0.000 0.954 214 R CA -0.364 55.703 56.100 -0.055 0.000 0.840 214 R CB 0.589 30.750 30.300 -0.232 0.000 1.164 214 R HN 0.856 nan 8.270 nan 0.000 0.472 215 E N 2.942 123.126 120.200 -0.027 0.000 2.269 215 E HA -0.279 4.073 4.350 0.004 0.000 0.223 215 E C 0.596 177.197 176.600 0.001 0.000 1.244 215 E CA 0.733 57.123 56.400 -0.016 0.000 0.713 215 E CB -1.097 28.587 29.700 -0.026 0.000 1.178 215 E HN 1.185 nan 8.360 nan 0.000 0.370 216 G N 0.278 109.084 108.800 0.010 0.000 2.234 216 G HA2 -0.417 3.545 3.960 0.004 0.000 0.260 216 G HA3 -0.417 3.545 3.960 0.004 0.000 0.260 216 G C 0.356 175.276 174.900 0.033 0.000 0.987 216 G CA 0.424 45.534 45.100 0.018 0.000 0.625 216 G HN 0.400 nan 8.290 nan 0.000 0.532 217 R N 0.787 121.314 120.500 0.046 0.000 2.308 217 R HA 0.479 4.821 4.340 0.004 0.000 0.305 217 R C 0.092 176.463 176.300 0.118 0.000 1.053 217 R CA -0.397 55.749 56.100 0.077 0.000 0.957 217 R CB 0.894 31.247 30.300 0.087 0.000 1.022 217 R HN 0.099 nan 8.270 nan 0.000 0.461 218 V N 7.603 127.583 119.914 0.110 0.000 2.341 218 V HA -0.024 4.099 4.120 0.004 0.000 0.248 218 V C 1.070 177.280 176.094 0.193 0.000 1.107 218 V CA 0.347 62.722 62.300 0.125 0.000 1.069 218 V CB -0.369 31.489 31.823 0.058 0.000 1.177 218 V HN 0.811 nan 8.190 nan 0.000 0.492 219 F N 4.597 124.595 119.950 0.081 0.000 2.325 219 F HA 0.191 4.720 4.527 0.003 0.000 0.299 219 F C 0.652 176.571 175.800 0.197 0.000 1.090 219 F CA 0.576 58.643 58.000 0.112 0.000 1.392 219 F CB 0.395 39.460 39.000 0.108 0.000 1.053 219 F HN 0.425 nan 8.300 nan 0.000 0.521 220 F N 0.411 120.378 119.950 0.028 0.000 2.650 220 F HA 0.369 4.898 4.527 0.004 0.000 0.310 220 F C -1.348 174.454 175.800 0.002 0.000 1.112 220 F CA -0.816 57.153 58.000 -0.051 0.000 0.986 220 F CB 1.222 40.194 39.000 -0.047 0.000 1.285 220 F HN -0.224 nan 8.300 nan 0.000 0.440 221 E N 3.357 123.039 120.200 -0.863 0.000 2.274 221 E HA 0.641 4.993 4.350 0.004 0.000 0.269 221 E C -1.465 174.646 176.600 -0.816 0.000 0.891 221 E CA -0.823 55.248 56.400 -0.549 0.000 0.784 221 E CB 1.960 31.503 29.700 -0.263 0.000 1.225 221 E HN 0.997 nan 8.360 nan 0.000 0.412 222 G N 1.380 109.962 108.800 -0.362 0.000 2.706 222 G HA2 0.532 4.494 3.960 0.004 0.000 0.297 222 G HA3 0.532 4.494 3.960 0.004 0.000 0.297 222 G C -1.527 173.380 174.900 0.011 0.000 1.403 222 G CA -0.444 44.569 45.100 -0.145 0.000 0.954 222 G HN 0.302 nan 8.290 nan 0.000 0.500 223 S N -0.294 115.402 115.700 -0.006 0.000 2.614 223 S HA 0.712 5.184 4.470 0.004 0.000 0.275 223 S C -1.010 173.590 174.600 0.001 0.000 1.161 223 S CA -0.428 57.774 58.200 0.005 0.000 0.969 223 S CB 1.624 64.820 63.200 -0.006 0.000 1.059 223 S HN 0.793 nan 8.310 nan 0.000 0.482 224 V N 4.943 124.855 119.914 -0.004 0.000 2.789 224 V HA 0.560 4.682 4.120 0.004 0.000 0.311 224 V C -0.127 175.985 176.094 0.029 0.000 1.073 224 V CA -1.066 61.230 62.300 -0.007 0.000 0.921 224 V CB 2.156 33.929 31.823 -0.084 0.000 1.009 224 V HN 0.873 nan 8.190 nan 0.000 0.426 225 N N 1.300 120.041 118.700 0.069 0.000 2.509 225 N HA 0.166 4.908 4.740 0.004 0.000 0.287 225 N C 1.118 176.743 175.510 0.191 0.000 1.121 225 N CA 0.307 53.417 53.050 0.101 0.000 0.977 225 N CB 2.190 40.725 38.487 0.080 0.000 1.167 225 N HN 0.866 nan 8.380 nan 0.000 0.476 226 T N -0.636 114.033 114.554 0.191 0.000 3.113 226 T HA -0.123 4.229 4.350 0.004 0.000 0.263 226 T C 1.148 176.003 174.700 0.258 0.000 1.143 226 T CA 0.659 62.920 62.100 0.268 0.000 1.090 226 T CB -0.433 68.534 68.868 0.165 0.000 0.922 226 T HN 0.656 nan 8.240 nan 0.000 0.521 227 N N 1.544 120.361 118.700 0.194 0.000 2.609 227 N HA -0.047 4.695 4.740 0.004 0.000 0.190 227 N C 1.173 176.760 175.510 0.128 0.000 1.157 227 N CA 0.473 53.613 53.050 0.149 0.000 0.918 227 N CB -0.332 38.218 38.487 0.105 0.000 0.978 227 N HN 0.439 nan 8.380 nan 0.000 0.448 228 K N -0.671 119.850 120.400 0.201 0.000 2.374 228 K HA 0.191 4.513 4.320 0.004 0.000 0.196 228 K C 0.247 176.932 176.600 0.141 0.000 1.023 228 K CA -0.266 56.153 56.287 0.220 0.000 1.103 228 K CB 0.262 32.945 32.500 0.304 0.000 0.848 228 K HN 0.240 nan 8.250 nan 0.000 0.528 229 M N 1.800 121.357 119.600 -0.072 0.000 2.227 229 M HA 0.034 4.517 4.480 0.004 0.000 0.349 229 M C 0.556 176.724 176.300 -0.220 0.000 1.443 229 M CA 0.246 55.245 55.300 -0.502 0.000 1.110 229 M CB 0.473 32.846 32.600 -0.377 0.000 1.773 229 M HN -0.047 nan 8.290 nan 0.000 0.463 230 R N 2.594 122.986 120.500 -0.180 0.000 2.237 230 R HA 0.115 4.457 4.340 0.004 0.000 0.195 230 R C 0.214 176.425 176.300 -0.148 0.000 0.956 230 R CA 0.352 56.389 56.100 -0.104 0.000 1.029 230 R CB -0.096 30.205 30.300 0.001 0.000 0.972 230 R HN 0.504 nan 8.270 nan 0.000 0.493 231 R N 2.791 123.205 120.500 -0.143 0.000 2.246 231 R HA 0.110 4.453 4.340 0.004 0.000 0.332 231 R C -0.340 175.928 176.300 -0.053 0.000 0.974 231 R CA -0.326 55.708 56.100 -0.111 0.000 0.837 231 R CB 0.527 30.771 30.300 -0.094 0.000 1.145 231 R HN -0.050 nan 8.270 nan 0.000 0.467 232 K N 3.966 124.341 120.400 -0.042 0.000 2.319 232 K HA 0.043 4.365 4.320 0.004 0.000 0.265 232 K C 0.526 177.203 176.600 0.128 0.000 1.000 232 K CA -0.252 56.072 56.287 0.061 0.000 0.943 232 K CB 0.700 33.193 32.500 -0.013 0.000 0.950 232 K HN 0.516 nan 8.250 nan 0.000 0.485 233 I N 0.977 121.687 120.570 0.234 0.000 2.252 233 I HA -0.242 3.930 4.170 0.004 0.000 0.245 233 I C 2.591 178.761 176.117 0.089 0.000 1.102 233 I CA 1.391 62.772 61.300 0.134 0.000 1.385 233 I CB -0.293 37.774 38.000 0.113 0.000 1.064 233 I HN 0.808 nan 8.210 nan 0.000 0.414 234 E N 0.738 121.000 120.200 0.104 0.000 2.160 234 E HA -0.302 4.050 4.350 0.004 0.000 0.195 234 E C 2.082 178.719 176.600 0.061 0.000 0.991 234 E CA 1.368 57.807 56.400 0.065 0.000 0.810 234 E CB 0.046 29.787 29.700 0.068 0.000 0.742 234 E HN 0.446 nan 8.360 nan 0.000 0.466 235 E N -0.112 120.134 120.200 0.077 0.000 2.107 235 E HA -0.195 4.157 4.350 0.004 0.000 0.191 235 E C 2.017 178.710 176.600 0.155 0.000 0.982 235 E CA 0.742 57.213 56.400 0.118 0.000 0.809 235 E CB 0.150 29.898 29.700 0.081 0.000 0.756 235 E HN 0.323 nan 8.360 nan 0.000 0.459 236 Q N 0.242 120.090 119.800 0.079 0.000 2.050 236 Q HA -0.152 4.190 4.340 0.004 0.000 0.202 236 Q C 2.311 178.337 176.000 0.043 0.000 0.980 236 Q CA 1.447 57.283 55.803 0.056 0.000 0.840 236 Q CB -0.080 28.676 28.738 0.029 0.000 0.898 236 Q HN 0.380 nan 8.270 nan 0.000 0.424 237 I N 0.783 121.362 120.570 0.015 0.000 2.163 237 I HA -0.338 3.834 4.170 0.004 0.000 0.243 237 I C 2.737 178.831 176.117 -0.037 0.000 1.085 237 I CA 1.317 62.597 61.300 -0.034 0.000 1.347 237 I CB -0.388 37.590 38.000 -0.036 0.000 1.044 237 I HN 0.334 nan 8.210 nan 0.000 0.408 238 Q N 0.416 120.219 119.800 0.005 0.000 2.077 238 Q HA -0.263 4.079 4.340 0.004 0.000 0.206 238 Q C 2.247 178.183 176.000 -0.107 0.000 0.989 238 Q CA 2.141 57.915 55.803 -0.048 0.000 0.853 238 Q CB -0.164 28.561 28.738 -0.021 0.000 0.907 238 Q HN 0.509 nan 8.270 nan 0.000 0.418 239 Y N -0.178 120.076 120.300 -0.078 0.000 2.395 239 Y HA -0.141 4.411 4.550 0.003 0.000 0.293 239 Y C 1.972 177.792 175.900 -0.133 0.000 1.123 239 Y CA 0.806 58.859 58.100 -0.079 0.000 1.227 239 Y CB -0.038 38.394 38.460 -0.047 0.000 1.012 239 Y HN 0.232 nan 8.280 nan 0.000 0.552 240 L N 0.832 122.022 121.223 -0.054 0.000 2.046 240 L HA -0.148 4.194 4.340 0.004 0.000 0.208 240 L C 1.987 178.653 176.870 -0.340 0.000 1.077 240 L CA 1.861 56.536 54.840 -0.276 0.000 0.747 240 L CB -0.674 41.184 42.059 -0.335 0.000 0.896 240 L HN 0.343 nan 8.230 nan 0.000 0.432 241 I N -2.734 117.695 120.570 -0.234 0.000 3.419 241 I HA 0.059 4.231 4.170 0.004 0.000 0.286 241 I C 1.364 177.384 176.117 -0.162 0.000 1.268 241 I CA -0.152 61.025 61.300 -0.205 0.000 1.414 241 I CB -0.542 37.364 38.000 -0.157 0.000 1.074 241 I HN 0.077 nan 8.210 nan 0.000 0.457 242 R N 3.170 123.572 120.500 -0.164 0.000 2.473 242 R HA -0.094 4.248 4.340 0.004 0.000 0.315 242 R C -0.246 175.989 176.300 -0.109 0.000 0.972 242 R CA 0.722 56.733 56.100 -0.149 0.000 1.047 242 R CB -0.191 29.991 30.300 -0.196 0.000 0.932 242 R HN 0.384 nan 8.270 nan 0.000 0.411 243 D N 1.621 121.969 120.400 -0.087 0.000 2.911 243 D HA -0.248 4.394 4.640 0.004 0.000 0.227 243 D C -1.042 175.226 176.300 -0.054 0.000 1.164 243 D CA 1.379 55.344 54.000 -0.059 0.000 0.782 243 D CB -0.813 39.961 40.800 -0.043 0.000 1.094 243 D HN 0.620 nan 8.370 nan 0.000 0.425 244 N N 0.233 118.885 118.700 -0.079 0.000 2.653 244 N HA 0.213 4.956 4.740 0.004 0.000 0.261 244 N C -2.810 172.643 175.510 -0.094 0.000 1.216 244 N CA -1.263 51.736 53.050 -0.085 0.000 0.784 244 N CB 1.481 39.879 38.487 -0.150 0.000 1.327 244 N HN -0.224 nan 8.380 nan 0.000 0.539 245 P HA 0.236 nan 4.420 nan 0.000 0.271 245 P C -0.457 176.832 177.300 -0.018 0.000 1.220 245 P CA -0.171 62.908 63.100 -0.035 0.000 0.768 245 P CB 0.696 32.389 31.700 -0.011 0.000 0.848 246 I N 1.420 121.970 120.570 -0.034 0.000 2.465 246 I HA 0.590 4.762 4.170 0.004 0.000 0.291 246 I C -2.602 173.522 176.117 0.012 0.000 1.014 246 I CA -3.333 57.968 61.300 0.002 0.000 1.093 246 I CB 2.111 40.071 38.000 -0.066 0.000 1.267 246 I HN 0.071 nan 8.210 nan 0.000 0.431 247 P HA 0.120 nan 4.420 nan 0.000 0.274 247 P C -0.892 176.413 177.300 0.009 0.000 1.246 247 P CA -0.157 62.959 63.100 0.027 0.000 0.795 247 P CB 0.480 32.206 31.700 0.044 0.000 1.006 248 D N 0.360 120.759 120.400 -0.001 0.000 2.493 248 D HA 0.213 4.855 4.640 0.004 0.000 0.240 248 D C 1.547 177.840 176.300 -0.012 0.000 1.142 248 D CA 1.679 55.672 54.000 -0.012 0.000 0.872 248 D CB -0.117 40.676 40.800 -0.011 0.000 1.173 248 D HN 0.733 nan 8.370 nan 0.000 0.467 249 G N 2.056 110.839 108.800 -0.028 0.000 2.176 249 G HA2 -0.264 3.698 3.960 0.004 0.000 0.232 249 G HA3 -0.264 3.698 3.960 0.004 0.000 0.232 249 G C 0.625 175.495 174.900 -0.050 0.000 0.986 249 G CA 0.120 45.197 45.100 -0.038 0.000 0.643 249 G HN 0.582 nan 8.290 nan 0.000 0.522 250 T N 0.990 115.526 114.554 -0.030 0.000 2.946 250 T HA 0.411 4.763 4.350 0.004 0.000 0.311 250 T C 0.744 175.399 174.700 -0.074 0.000 1.063 250 T CA 0.626 62.718 62.100 -0.014 0.000 1.139 250 T CB 0.877 69.764 68.868 0.033 0.000 0.994 250 T HN 0.326 nan 8.240 nan 0.000 0.547 251 I N 3.248 123.759 120.570 -0.098 0.000 2.404 251 I HA 0.372 4.545 4.170 0.004 0.000 0.293 251 I C -0.627 175.436 176.117 -0.090 0.000 0.992 251 I CA -0.926 60.276 61.300 -0.162 0.000 1.149 251 I CB 1.681 39.479 38.000 -0.337 0.000 1.315 251 I HN 0.330 nan 8.210 nan 0.000 0.446 252 L N 6.413 127.583 121.223 -0.088 0.000 2.287 252 L HA 0.467 4.809 4.340 0.004 0.000 0.287 252 L C -0.104 176.727 176.870 -0.065 0.000 1.022 252 L CA 0.207 55.011 54.840 -0.061 0.000 0.814 252 L CB 1.634 43.656 42.059 -0.062 0.000 1.217 252 L HN 0.524 nan 8.230 nan 0.000 0.420 253 T N 1.986 116.499 114.554 -0.069 0.000 2.767 253 T HA 0.308 4.660 4.350 0.004 0.000 0.288 253 T C 1.049 175.757 174.700 0.012 0.000 0.963 253 T CA 0.189 62.273 62.100 -0.027 0.000 1.019 253 T CB 0.589 69.439 68.868 -0.029 0.000 0.923 253 T HN 0.829 nan 8.240 nan 0.000 0.468 254 T N 1.485 116.078 114.554 0.065 0.000 3.169 254 T HA 0.488 4.840 4.350 0.004 0.000 0.250 254 T C 0.999 175.797 174.700 0.162 0.000 1.111 254 T CA 0.197 62.354 62.100 0.095 0.000 1.010 254 T CB -0.680 68.247 68.868 0.098 0.000 0.984 254 T HN 1.306 nan 8.240 nan 0.000 0.537 255 G N 0.042 108.956 108.800 0.191 0.000 2.675 255 G HA2 0.086 4.048 3.960 0.004 0.000 0.686 255 G HA3 0.086 4.048 3.960 0.004 0.000 0.686 255 G C -0.526 174.561 174.900 0.313 0.000 1.215 255 G CA -0.479 44.780 45.100 0.264 0.000 0.777 255 G HN 0.549 nan 8.290 nan 0.000 0.638 256 T N -0.454 114.228 114.554 0.213 0.000 2.945 256 T HA 0.770 5.122 4.350 0.004 0.000 0.286 256 T C 1.207 175.816 174.700 -0.150 0.000 1.025 256 T CA 0.702 62.826 62.100 0.041 0.000 1.039 256 T CB 1.443 70.314 68.868 0.006 0.000 1.068 256 T HN 1.991 nan 8.240 nan 0.000 0.497 257 A N 3.261 125.797 122.820 -0.474 0.000 2.358 257 A HA 0.473 4.795 4.320 0.004 0.000 0.223 257 A C 0.404 177.851 177.584 -0.228 0.000 1.218 257 A CA -0.108 51.588 52.037 -0.567 0.000 0.942 257 A CB 0.145 18.429 19.000 -1.194 0.000 1.005 257 A HN 0.714 nan 8.150 nan 0.000 0.514 258 I N 1.758 122.244 120.570 -0.140 0.000 2.330 258 I HA 0.332 4.504 4.170 0.004 0.000 0.286 258 I C -1.144 174.946 176.117 -0.044 0.000 1.025 258 I CA -0.549 60.738 61.300 -0.022 0.000 1.197 258 I CB 1.774 39.807 38.000 0.054 0.000 1.358 258 I HN -0.143 nan 8.210 nan 0.000 0.467 259 V N 7.799 127.698 119.914 -0.026 0.000 2.325 259 V HA 0.318 4.441 4.120 0.004 0.000 0.280 259 V C -1.985 174.060 176.094 -0.081 0.000 1.016 259 V CA -1.526 60.733 62.300 -0.068 0.000 0.818 259 V CB 0.911 32.719 31.823 -0.024 0.000 1.019 259 V HN 0.578 nan 8.190 nan 0.000 0.434 260 P HA 0.205 nan 4.420 nan 0.000 0.270 260 P C 0.614 177.914 177.300 0.001 0.000 1.227 260 P CA 0.243 63.104 63.100 -0.399 0.000 0.788 260 P CB 0.524 31.782 31.700 -0.736 0.000 0.926 261 G N 0.258 109.093 108.800 0.059 0.000 2.616 261 G HA2 0.107 4.069 3.960 0.004 0.000 0.268 261 G HA3 0.107 4.069 3.960 0.004 0.000 0.268 261 G C 0.885 175.856 174.900 0.118 0.000 1.213 261 G CA -0.308 44.847 45.100 0.092 0.000 0.926 261 G HN 0.392 nan 8.290 nan 0.000 0.523 262 R N -0.108 120.340 120.500 -0.085 0.000 2.159 262 R HA -0.120 4.222 4.340 0.004 0.000 0.237 262 R C 1.820 177.834 176.300 -0.477 0.000 1.131 262 R CA 2.251 57.997 56.100 -0.591 0.000 0.982 262 R CB -0.168 29.764 30.300 -0.614 0.000 0.868 262 R HN 0.660 nan 8.270 nan 0.000 0.453 263 D N -1.191 119.113 120.400 -0.160 0.000 2.350 263 D HA -0.055 4.587 4.640 0.004 0.000 0.213 263 D C 0.232 176.598 176.300 0.110 0.000 1.031 263 D CA 0.240 54.213 54.000 -0.045 0.000 0.861 263 D CB 0.051 40.834 40.800 -0.027 0.000 0.926 263 D HN 0.039 nan 8.370 nan 0.000 0.520 264 K N 1.416 121.896 120.400 0.134 0.000 2.596 264 K HA 0.230 4.552 4.320 0.004 0.000 0.211 264 K C 0.823 177.641 176.600 0.363 0.000 1.046 264 K CA -0.213 56.202 56.287 0.214 0.000 1.202 264 K CB 0.258 32.751 32.500 -0.012 0.000 0.925 264 K HN 0.147 nan 8.250 nan 0.000 0.486 265 G N 1.315 110.357 108.800 0.404 0.000 2.353 265 G HA2 0.078 4.040 3.960 0.004 0.000 0.239 265 G HA3 0.078 4.040 3.960 0.004 0.000 0.239 265 G C -0.021 175.025 174.900 0.243 0.000 1.295 265 G CA -0.415 44.922 45.100 0.397 0.000 0.884 265 G HN 0.105 nan 8.290 nan 0.000 0.537 266 L N 1.534 122.848 121.223 0.150 0.000 2.461 266 L HA 0.336 4.678 4.340 0.004 0.000 0.272 266 L C 0.989 177.887 176.870 0.047 0.000 1.197 266 L CA 0.449 55.339 54.840 0.084 0.000 0.836 266 L CB 0.768 42.857 42.059 0.050 0.000 1.105 266 L HN 0.771 nan 8.230 nan 0.000 0.477 267 K N 0.297 120.698 120.400 0.002 0.000 2.469 267 K HA 0.449 4.771 4.320 0.004 0.000 0.268 267 K C -1.170 175.416 176.600 -0.023 0.000 1.027 267 K CA -1.152 55.126 56.287 -0.015 0.000 0.893 267 K CB 0.745 33.224 32.500 -0.036 0.000 1.460 267 K HN 0.256 nan 8.250 nan 0.000 0.449 268 D N 1.341 121.728 120.400 -0.021 0.000 2.571 268 D HA -0.088 4.554 4.640 0.004 0.000 0.231 268 D C -0.097 176.188 176.300 -0.026 0.000 1.133 268 D CA 1.526 55.515 54.000 -0.018 0.000 0.862 268 D CB 0.349 41.139 40.800 -0.017 0.000 1.179 268 D HN 0.644 nan 8.370 nan 0.000 0.474 269 E N 0.019 120.209 120.200 -0.016 0.000 4.028 269 E HA -0.209 4.143 4.350 0.004 0.000 0.343 269 E C -0.349 176.242 176.600 -0.015 0.000 0.700 269 E CA 0.832 57.223 56.400 -0.015 0.000 1.288 269 E CB -1.326 28.361 29.700 -0.021 0.000 1.677 269 E HN 0.602 nan 8.360 nan 0.000 0.424 270 D N 0.523 120.912 120.400 -0.019 0.000 2.390 270 D HA 0.145 4.787 4.640 0.004 0.000 0.236 270 D C 0.646 176.954 176.300 0.015 0.000 1.189 270 D CA 0.389 54.384 54.000 -0.009 0.000 0.887 270 D CB 0.462 41.260 40.800 -0.003 0.000 1.198 270 D HN 0.000 nan 8.370 nan 0.000 0.444 271 I N 1.712 122.302 120.570 0.033 0.000 2.439 271 I HA 0.167 4.339 4.170 0.004 0.000 0.285 271 I C -0.293 175.861 176.117 0.061 0.000 1.021 271 I CA -0.691 60.634 61.300 0.043 0.000 1.091 271 I CB 1.267 39.296 38.000 0.049 0.000 1.242 271 I HN -0.044 nan 8.210 nan 0.000 0.439 272 V N 6.608 126.553 119.914 0.051 0.000 2.407 272 V HA 0.367 4.490 4.120 0.004 0.000 0.278 272 V C 0.182 176.316 176.094 0.066 0.000 1.037 272 V CA -0.527 61.811 62.300 0.064 0.000 0.900 272 V CB 1.577 33.427 31.823 0.046 0.000 0.983 272 V HN 0.654 nan 8.190 nan 0.000 0.459 273 E N 5.635 125.886 120.200 0.085 0.000 2.218 273 E HA 0.598 4.950 4.350 0.004 0.000 0.263 273 E C -1.307 175.346 176.600 0.089 0.000 0.879 273 E CA -0.485 55.969 56.400 0.089 0.000 0.762 273 E CB 2.545 32.299 29.700 0.090 0.000 1.166 273 E HN 0.534 nan 8.360 nan 0.000 0.415 274 I N 2.090 122.711 120.570 0.084 0.000 2.436 274 I HA 0.303 4.475 4.170 0.004 0.000 0.289 274 I C -0.418 175.739 176.117 0.067 0.000 1.010 274 I CA -0.552 60.794 61.300 0.076 0.000 1.098 274 I CB 2.121 40.164 38.000 0.071 0.000 1.266 274 I HN 0.334 nan 8.210 nan 0.000 0.434 275 T N 6.890 121.479 114.554 0.057 0.000 2.807 275 T HA 0.683 5.035 4.350 0.004 0.000 0.279 275 T C -0.304 174.418 174.700 0.037 0.000 0.993 275 T CA -0.388 61.739 62.100 0.044 0.000 0.970 275 T CB 1.452 70.342 68.868 0.037 0.000 0.950 275 T HN 0.278 nan 8.240 nan 0.000 0.441 276 I N 1.723 122.311 120.570 0.030 0.000 2.582 276 I HA 0.297 4.470 4.170 0.004 0.000 0.292 276 I C 0.249 176.371 176.117 0.008 0.000 1.066 276 I CA -1.010 60.303 61.300 0.021 0.000 1.053 276 I CB 2.249 40.263 38.000 0.024 0.000 1.241 276 I HN 0.541 nan 8.210 nan 0.000 0.421 277 S N 5.627 121.326 115.700 -0.001 0.000 2.563 277 S HA -0.002 4.470 4.470 0.004 0.000 0.294 277 S C 0.804 175.394 174.600 -0.017 0.000 1.279 277 S CA 0.075 58.270 58.200 -0.008 0.000 1.069 277 S CB -0.031 63.161 63.200 -0.013 0.000 0.828 277 S HN 0.872 nan 8.310 nan 0.000 0.497 278 N N -0.125 118.571 118.700 -0.006 0.000 2.967 278 N HA -0.182 4.560 4.740 0.004 0.000 0.218 278 N C 0.485 176.002 175.510 0.010 0.000 0.870 278 N CA 1.755 54.803 53.050 -0.003 0.000 1.030 278 N CB -1.234 37.239 38.487 -0.024 0.000 1.027 278 N HN 0.609 nan 8.380 nan 0.000 0.603 279 I N -0.421 120.158 120.570 0.014 0.000 2.900 279 I HA 0.335 4.507 4.170 0.004 0.000 0.251 279 I C 1.576 177.712 176.117 0.032 0.000 1.102 279 I CA 1.056 62.375 61.300 0.032 0.000 1.457 279 I CB 0.166 38.191 38.000 0.040 0.000 1.285 279 I HN 0.325 nan 8.210 nan 0.000 0.459 280 G N 0.188 108.999 108.800 0.018 0.000 2.347 280 G HA2 0.047 4.009 3.960 0.004 0.000 0.224 280 G HA3 0.047 4.009 3.960 0.004 0.000 0.224 280 G C -1.023 173.878 174.900 0.002 0.000 1.318 280 G CA -0.484 44.616 45.100 -0.001 0.000 1.016 280 G HN -0.026 nan 8.290 nan 0.000 0.469 281 T N 0.911 115.457 114.554 -0.014 0.000 2.890 281 T HA 0.535 4.887 4.350 0.004 0.000 0.295 281 T C -0.877 173.868 174.700 0.075 0.000 0.993 281 T CA -0.264 61.859 62.100 0.039 0.000 0.979 281 T CB 1.619 70.524 68.868 0.062 0.000 0.967 281 T HN 0.850 nan 8.240 nan 0.000 0.441 282 L N 5.391 126.678 121.223 0.107 0.000 2.281 282 L HA 0.612 4.954 4.340 0.004 0.000 0.285 282 L C -0.997 175.991 176.870 0.196 0.000 1.074 282 L CA -0.127 54.831 54.840 0.195 0.000 0.817 282 L CB 0.011 42.139 42.059 0.115 0.000 1.168 282 L HN 0.603 nan 8.230 nan 0.000 0.434 283 I N 4.695 125.388 120.570 0.205 0.000 2.389 283 I HA 0.441 4.613 4.170 0.004 0.000 0.288 283 I C -0.405 175.593 176.117 -0.199 0.000 0.999 283 I CA -0.419 60.876 61.300 -0.007 0.000 1.129 283 I CB 1.855 39.890 38.000 0.058 0.000 1.288 283 I HN 0.668 nan 8.210 nan 0.000 0.444 284 T N 3.916 118.413 114.554 -0.094 0.000 2.928 284 T HA 0.532 4.884 4.350 0.004 0.000 0.296 284 T C -2.795 171.874 174.700 -0.051 0.000 1.000 284 T CA -2.136 59.891 62.100 -0.121 0.000 0.989 284 T CB 2.055 70.873 68.868 -0.084 0.000 1.005 284 T HN 0.177 nan 8.240 nan 0.000 0.442 285 P HA 0.334 nan 4.420 nan 0.000 0.272 285 P C -0.641 176.653 177.300 -0.011 0.000 1.240 285 P CA -0.434 62.660 63.100 -0.010 0.000 0.791 285 P CB 0.730 32.430 31.700 -0.000 0.000 0.978 286 V N 1.709 121.624 119.914 0.001 0.000 2.513 286 V HA 0.477 4.599 4.120 0.004 0.000 0.299 286 V C 0.189 176.286 176.094 0.006 0.000 1.035 286 V CA -0.411 61.893 62.300 0.006 0.000 0.889 286 V CB 1.468 33.297 31.823 0.012 0.000 0.988 286 V HN 0.554 nan 8.190 nan 0.000 0.440 287 K N 3.538 123.945 120.400 0.013 0.000 2.507 287 K HA 0.528 4.850 4.320 0.004 0.000 0.252 287 K C -0.874 175.736 176.600 0.017 0.000 0.943 287 K CA -0.711 55.583 56.287 0.011 0.000 0.808 287 K CB 1.494 34.001 32.500 0.011 0.000 1.142 287 K HN 0.530 nan 8.250 nan 0.000 0.426 288 K N 3.232 123.636 120.400 0.006 0.000 2.297 288 K HA 0.279 4.601 4.320 0.004 0.000 0.286 288 K C -0.447 176.152 176.600 -0.002 0.000 1.053 288 K CA -0.297 55.990 56.287 0.001 0.000 0.940 288 K CB 0.645 33.141 32.500 -0.007 0.000 1.019 288 K HN 0.491 nan 8.250 nan 0.000 0.475 289 R N 3.292 123.787 120.500 -0.008 0.000 2.543 289 R HA 0.134 4.476 4.340 0.004 0.000 0.277 289 R C 0.042 176.330 176.300 -0.020 0.000 1.074 289 R CA -0.195 55.898 56.100 -0.012 0.000 1.076 289 R CB 0.604 30.891 30.300 -0.022 0.000 0.993 289 R HN 0.687 nan 8.270 nan 0.000 0.459 290 R N 2.177 122.668 120.500 -0.015 0.000 2.428 290 R HA 0.200 4.542 4.340 0.004 0.000 0.294 290 R C -0.037 176.252 176.300 -0.019 0.000 1.000 290 R CA -0.505 55.586 56.100 -0.016 0.000 0.960 290 R CB 1.019 31.313 30.300 -0.010 0.000 1.076 290 R HN 0.443 nan 8.270 nan 0.000 0.475 291 K N 0.000 120.387 120.400 -0.021 0.000 2.780 291 K HA 0.000 4.322 4.320 0.004 0.000 0.191 291 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 291 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543