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 2c37_1_V DATA FIRST_RESID 5 DATA SEQUENCE LQVERPKLIL DDGKRTDGRK PDELRSIKIE LGVLKNADGS AIFEMGNTKA DATA SEQUENCE IAAVYGPKEM HPRHLSLPDR AVLRVRYHMT PFSTDERKNP APSRREIELS DATA SEQUENCE KVIREALESA VLVELFPRTA IDVFTEILQA DAGSRLVSLM AASLALADAG DATA SEQUENCE IPMRDLIAGV AVGKADGVII LDLNETEDMW GEADMPIAMM PSLNQVTLFQ DATA SEQUENCE LNGSMTPDEF RQAFDLAVKG INIIYNLERE ALKSKYVEFK EEGV 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.865 176.870 -0.008 0.000 1.165 5 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 5 L CB 0.000 42.059 42.059 0.000 0.000 0.961 6 Q N 2.177 121.975 119.800 -0.004 0.000 2.269 6 Q HA 0.432 4.772 4.340 0.000 0.000 0.300 6 Q C -0.138 175.853 176.000 -0.015 0.000 1.070 6 Q CA 0.456 56.255 55.803 -0.007 0.000 0.957 6 Q CB -0.609 28.131 28.738 0.003 0.000 1.131 6 Q HN 0.194 nan 8.270 nan 0.000 0.377 7 V N 1.833 121.727 119.914 -0.034 0.000 3.336 7 V HA 0.257 4.377 4.120 0.000 0.000 0.304 7 V C 0.916 176.960 176.094 -0.083 0.000 1.073 7 V CA -0.596 61.667 62.300 -0.061 0.000 1.074 7 V CB 1.338 33.111 31.823 -0.083 0.000 1.161 7 V HN 1.081 nan 8.190 nan 0.000 0.460 8 E N 0.430 120.543 120.200 -0.145 0.000 2.343 8 E HA 0.225 4.575 4.350 0.000 0.000 0.223 8 E C 0.383 176.586 176.600 -0.661 0.000 0.977 8 E CA -0.330 55.933 56.400 -0.227 0.000 1.027 8 E CB -0.036 29.606 29.700 -0.097 0.000 1.769 8 E HN 0.463 nan 8.360 nan 0.000 0.531 9 R N 3.144 123.141 120.500 -0.837 0.000 2.485 9 R HA 0.039 4.379 4.340 0.000 0.000 0.304 9 R C -2.010 173.910 176.300 -0.633 0.000 0.934 9 R CA -0.339 55.159 56.100 -1.004 0.000 1.102 9 R CB -0.826 29.186 30.300 -0.480 0.000 0.906 9 R HN 0.148 nan 8.270 nan 0.000 0.407 10 P HA 0.149 nan 4.420 nan 0.000 0.297 10 P C -0.806 176.364 177.300 -0.216 0.000 1.319 10 P CA -0.736 62.167 63.100 -0.329 0.000 0.810 10 P CB 0.919 32.464 31.700 -0.258 0.000 0.947 11 K N 3.455 123.771 120.400 -0.139 0.000 2.366 11 K HA -0.024 4.296 4.320 0.000 0.000 0.272 11 K C 0.791 177.359 176.600 -0.053 0.000 1.151 11 K CA 0.148 56.387 56.287 -0.080 0.000 1.173 11 K CB -0.282 32.183 32.500 -0.059 0.000 0.853 11 K HN 0.474 nan 8.250 nan 0.000 0.473 12 L N 4.423 125.627 121.223 -0.030 0.000 2.395 12 L HA 0.001 4.341 4.340 0.000 0.000 0.218 12 L C 0.387 177.262 176.870 0.009 0.000 1.130 12 L CA 0.493 55.334 54.840 0.002 0.000 0.826 12 L CB 0.010 42.091 42.059 0.037 0.000 0.941 12 L HN 0.541 nan 8.230 nan 0.000 0.451 13 I N 0.011 120.582 120.570 0.002 0.000 2.418 13 I HA 0.256 4.426 4.170 0.000 0.000 0.287 13 I C -0.170 175.945 176.117 -0.003 0.000 1.008 13 I CA -0.160 61.143 61.300 0.004 0.000 1.104 13 I CB 1.627 39.633 38.000 0.010 0.000 1.264 13 I HN -0.105 nan 8.210 nan 0.000 0.438 14 L N 3.994 125.215 121.223 -0.003 0.000 2.469 14 L HA 0.417 4.758 4.340 0.000 0.000 0.253 14 L C 1.025 177.893 176.870 -0.003 0.000 1.143 14 L CA -0.738 54.098 54.840 -0.006 0.000 0.804 14 L CB 0.342 42.397 42.059 -0.006 0.000 1.214 14 L HN 0.504 nan 8.230 nan 0.000 0.476 15 D N 0.557 120.954 120.400 -0.005 0.000 2.149 15 D HA -0.185 4.455 4.640 0.000 0.000 0.198 15 D C 1.378 177.678 176.300 -0.000 0.000 0.990 15 D CA 1.660 55.659 54.000 -0.003 0.000 0.839 15 D CB -0.171 40.627 40.800 -0.004 0.000 0.948 15 D HN 0.654 nan 8.370 nan 0.000 0.460 16 D N -0.352 120.048 120.400 -0.000 0.000 2.378 16 D HA -0.064 4.577 4.640 0.000 0.000 0.222 16 D C 1.594 177.896 176.300 0.004 0.000 0.980 16 D CA 1.074 55.075 54.000 0.001 0.000 0.907 16 D CB 0.165 40.965 40.800 0.001 0.000 0.899 16 D HN 0.344 nan 8.370 nan 0.000 0.527 17 G N 0.826 109.628 108.800 0.004 0.000 2.234 17 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 17 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 17 G C 0.348 175.254 174.900 0.009 0.000 0.997 17 G CA 0.049 45.153 45.100 0.007 0.000 0.623 17 G HN 0.385 nan 8.290 nan 0.000 0.514 18 K N 0.793 121.198 120.400 0.008 0.000 2.180 18 K HA 0.527 4.847 4.320 0.000 0.000 0.251 18 K C 1.024 177.631 176.600 0.012 0.000 1.014 18 K CA -0.294 56.000 56.287 0.011 0.000 0.913 18 K CB 0.547 33.052 32.500 0.009 0.000 1.008 18 K HN 0.285 nan 8.250 nan 0.000 0.490 19 R N -0.170 120.340 120.500 0.017 0.000 2.541 19 R HA 0.064 4.404 4.340 0.000 0.000 0.263 19 R C 1.661 177.972 176.300 0.018 0.000 1.112 19 R CA -0.067 56.045 56.100 0.020 0.000 1.170 19 R CB 0.367 30.684 30.300 0.029 0.000 1.167 19 R HN 0.807 nan 8.270 nan 0.000 0.582 20 T N -1.842 112.725 114.554 0.022 0.000 2.849 20 T HA -0.173 4.177 4.350 0.000 0.000 0.270 20 T C 1.023 175.735 174.700 0.021 0.000 1.066 20 T CA 1.692 63.803 62.100 0.019 0.000 1.130 20 T CB -0.316 68.568 68.868 0.027 0.000 0.864 20 T HN 0.717 nan 8.240 nan 0.000 0.481 21 D N 0.509 120.925 120.400 0.026 0.000 2.340 21 D HA 0.296 4.936 4.640 0.000 0.000 0.217 21 D C 1.545 177.855 176.300 0.018 0.000 1.081 21 D CA 0.308 54.323 54.000 0.024 0.000 0.842 21 D CB -0.579 40.239 40.800 0.031 0.000 0.934 21 D HN 0.587 nan 8.370 nan 0.000 0.511 22 G N 0.370 109.179 108.800 0.015 0.000 2.176 22 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 22 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 22 G C 0.342 175.250 174.900 0.012 0.000 0.979 22 G CA -0.149 44.957 45.100 0.011 0.000 0.641 22 G HN 0.438 nan 8.290 nan 0.000 0.530 23 R N 0.510 121.021 120.500 0.018 0.000 2.582 23 R HA 0.473 4.813 4.340 0.000 0.000 0.271 23 R C 0.682 176.995 176.300 0.022 0.000 1.078 23 R CA -0.177 55.936 56.100 0.022 0.000 1.127 23 R CB 0.598 30.916 30.300 0.031 0.000 1.038 23 R HN 0.235 nan 8.270 nan 0.000 0.500 24 K N 2.118 122.531 120.400 0.022 0.000 2.138 24 K HA 0.101 4.421 4.320 0.000 0.000 0.251 24 K C -1.617 175.000 176.600 0.028 0.000 1.015 24 K CA -1.559 54.741 56.287 0.022 0.000 0.917 24 K CB 0.587 33.099 32.500 0.020 0.000 1.021 24 K HN 0.258 nan 8.250 nan 0.000 0.485 25 P HA -0.164 nan 4.420 nan 0.000 0.221 25 P C -0.039 177.279 177.300 0.031 0.000 1.145 25 P CA 1.264 64.380 63.100 0.028 0.000 0.795 25 P CB 0.119 31.834 31.700 0.025 0.000 0.775 26 D N -1.296 119.122 120.400 0.031 0.000 2.427 26 D HA 0.033 4.673 4.640 0.000 0.000 0.224 26 D C -0.138 176.191 176.300 0.048 0.000 1.157 26 D CA -0.064 53.957 54.000 0.035 0.000 0.828 26 D CB -0.325 40.493 40.800 0.030 0.000 0.974 26 D HN 0.159 nan 8.370 nan 0.000 0.498 27 E N 0.469 120.701 120.200 0.052 0.000 2.171 27 E HA 0.416 4.766 4.350 0.000 0.000 0.271 27 E C -0.181 176.471 176.600 0.087 0.000 0.916 27 E CA -0.864 55.578 56.400 0.070 0.000 0.774 27 E CB 2.519 32.251 29.700 0.054 0.000 1.128 27 E HN 0.124 nan 8.360 nan 0.000 0.403 28 L N 2.538 123.840 121.223 0.131 0.000 2.453 28 L HA 0.329 4.669 4.340 0.000 0.000 0.261 28 L C 0.991 177.956 176.870 0.158 0.000 1.179 28 L CA -0.372 54.560 54.840 0.154 0.000 0.813 28 L CB 0.361 42.546 42.059 0.209 0.000 1.110 28 L HN 0.361 nan 8.230 nan 0.000 0.466 29 R N 0.334 120.918 120.500 0.140 0.000 2.801 29 R HA 0.145 4.485 4.340 0.000 0.000 0.273 29 R C 0.189 176.595 176.300 0.176 0.000 1.080 29 R CA -0.373 55.802 56.100 0.124 0.000 1.197 29 R CB 0.502 30.865 30.300 0.104 0.000 1.109 29 R HN 0.778 nan 8.270 nan 0.000 0.535 30 S N 0.620 116.388 115.700 0.114 0.000 2.562 30 S HA 0.209 4.679 4.470 0.000 0.000 0.281 30 S C 0.199 174.897 174.600 0.163 0.000 1.333 30 S CA -0.389 57.881 58.200 0.117 0.000 1.052 30 S CB 0.312 63.528 63.200 0.025 0.000 0.884 30 S HN 0.369 nan 8.310 nan 0.000 0.506 31 I N 1.745 122.449 120.570 0.224 0.000 2.509 31 I HA 0.519 4.689 4.170 0.000 0.000 0.293 31 I C -0.111 175.957 176.117 -0.081 0.000 1.020 31 I CA -0.530 60.811 61.300 0.068 0.000 1.088 31 I CB 2.092 40.119 38.000 0.045 0.000 1.267 31 I HN 0.699 nan 8.210 nan 0.000 0.430 32 K N 7.093 127.350 120.400 -0.238 0.000 2.482 32 K HA 0.724 5.044 4.320 0.000 0.000 0.251 32 K C -1.761 174.537 176.600 -0.502 0.000 0.936 32 K CA -0.467 55.625 56.287 -0.325 0.000 0.791 32 K CB 1.768 34.151 32.500 -0.195 0.000 1.213 32 K HN 0.545 nan 8.250 nan 0.000 0.428 33 I N 3.897 124.145 120.570 -0.538 0.000 2.499 33 I HA 0.295 4.465 4.170 0.000 0.000 0.288 33 I C -0.921 175.002 176.117 -0.324 0.000 1.048 33 I CA -0.676 60.340 61.300 -0.473 0.000 1.062 33 I CB 2.154 39.862 38.000 -0.486 0.000 1.238 33 I HN 0.659 nan 8.210 nan 0.000 0.426 34 E N 6.251 126.373 120.200 -0.130 0.000 2.314 34 E HA 0.740 5.090 4.350 0.000 0.000 0.272 34 E C -1.817 174.808 176.600 0.042 0.000 0.884 34 E CA -0.959 55.453 56.400 0.020 0.000 0.753 34 E CB 2.760 32.578 29.700 0.197 0.000 1.213 34 E HN 0.214 nan 8.360 nan 0.000 0.432 35 L N 1.031 122.285 121.223 0.052 0.000 2.322 35 L HA 0.609 4.949 4.340 0.000 0.000 0.269 35 L C 0.986 177.878 176.870 0.036 0.000 1.012 35 L CA 0.489 55.352 54.840 0.038 0.000 0.815 35 L CB 1.601 43.675 42.059 0.026 0.000 1.295 35 L HN 0.951 nan 8.230 nan 0.000 0.438 36 G N 1.067 109.879 108.800 0.019 0.000 2.295 36 G HA2 -0.210 3.750 3.960 0.000 0.000 0.287 36 G HA3 -0.210 3.750 3.960 0.000 0.000 0.287 36 G C 0.552 175.462 174.900 0.018 0.000 1.055 36 G CA 0.511 45.617 45.100 0.010 0.000 0.922 36 G HN 0.557 nan 8.290 nan 0.000 0.503 37 V N -0.643 119.286 119.914 0.025 0.000 3.354 37 V HA 0.394 4.514 4.120 0.000 0.000 0.258 37 V C 1.241 177.353 176.094 0.030 0.000 1.159 37 V CA 1.043 63.364 62.300 0.034 0.000 1.125 37 V CB 0.036 31.889 31.823 0.050 0.000 0.774 37 V HN 0.413 nan 8.190 nan 0.000 0.464 38 L N 0.555 121.790 121.223 0.020 0.000 2.287 38 L HA 0.441 4.781 4.340 0.000 0.000 0.287 38 L C 0.958 177.837 176.870 0.015 0.000 1.022 38 L CA -0.585 54.270 54.840 0.025 0.000 0.814 38 L CB 1.518 43.593 42.059 0.026 0.000 1.217 38 L HN -0.075 nan 8.230 nan 0.000 0.420 39 K N 1.111 121.528 120.400 0.028 0.000 2.103 39 K HA -0.006 4.314 4.320 0.000 0.000 0.204 39 K C 1.283 177.904 176.600 0.034 0.000 1.052 39 K CA 1.190 57.492 56.287 0.025 0.000 0.945 39 K CB 0.047 32.563 32.500 0.027 0.000 0.722 39 K HN 0.446 nan 8.250 nan 0.000 0.443 40 N N 0.045 118.783 118.700 0.064 0.000 2.336 40 N HA 0.098 4.838 4.740 0.000 0.000 0.189 40 N C -0.244 175.359 175.510 0.154 0.000 1.113 40 N CA 0.146 53.261 53.050 0.108 0.000 0.858 40 N CB 0.634 39.201 38.487 0.133 0.000 0.970 40 N HN 0.055 nan 8.380 nan 0.000 0.471 41 A N 0.189 123.014 122.820 0.008 0.000 2.269 41 A HA 0.333 4.653 4.320 0.000 0.000 0.319 41 A C 0.677 178.140 177.584 -0.202 0.000 1.110 41 A CA -0.496 51.369 52.037 -0.287 0.000 0.847 41 A CB 1.141 19.854 19.000 -0.479 0.000 1.161 41 A HN -0.055 nan 8.150 nan 0.000 0.497 42 D N 0.026 120.259 120.400 -0.277 0.000 2.194 42 D HA 0.160 4.800 4.640 0.000 0.000 0.204 42 D C 0.778 176.994 176.300 -0.138 0.000 0.964 42 D CA 1.707 55.617 54.000 -0.149 0.000 0.846 42 D CB 0.360 41.084 40.800 -0.126 0.000 0.962 42 D HN 0.680 nan 8.370 nan 0.000 0.490 43 G N -0.486 108.202 108.800 -0.188 0.000 2.733 43 G HA2 0.495 4.455 3.960 0.000 0.000 0.297 43 G HA3 0.495 4.455 3.960 0.000 0.000 0.297 43 G C -1.235 173.584 174.900 -0.134 0.000 1.422 43 G CA -0.393 44.632 45.100 -0.125 0.000 0.942 43 G HN 0.055 nan 8.290 nan 0.000 0.510 44 S N -0.997 114.661 115.700 -0.070 0.000 2.550 44 S HA 0.935 5.405 4.470 0.000 0.000 0.270 44 S C -0.675 173.928 174.600 0.006 0.000 1.145 44 S CA -0.282 57.895 58.200 -0.040 0.000 0.852 44 S CB 1.868 65.047 63.200 -0.034 0.000 1.119 44 S HN 2.364 nan 8.310 nan 0.000 0.465 45 A N 1.329 124.169 122.820 0.034 0.000 2.547 45 A HA 0.781 5.101 4.320 0.000 0.000 0.297 45 A C -1.358 176.280 177.584 0.091 0.000 1.056 45 A CA -0.760 51.316 52.037 0.065 0.000 0.688 45 A CB 0.998 20.050 19.000 0.087 0.000 1.282 45 A HN 0.872 nan 8.150 nan 0.000 0.400 46 I N 1.439 122.061 120.570 0.088 0.000 2.404 46 I HA 0.491 4.662 4.170 0.000 0.000 0.293 46 I C -0.987 175.200 176.117 0.116 0.000 0.992 46 I CA -0.358 61.005 61.300 0.105 0.000 1.149 46 I CB 1.581 39.627 38.000 0.078 0.000 1.315 46 I HN 0.668 nan 8.210 nan 0.000 0.446 47 F N 5.181 125.144 119.950 0.021 0.000 2.540 47 F HA 0.477 5.004 4.527 0.000 0.000 0.317 47 F C -0.524 175.288 175.800 0.020 0.000 1.104 47 F CA -0.332 57.675 58.000 0.011 0.000 0.913 47 F CB 1.593 40.602 39.000 0.015 0.000 1.170 47 F HN 0.402 nan 8.300 nan 0.000 0.450 48 E N 6.801 127.069 120.200 0.114 0.000 2.241 48 E HA 0.366 4.716 4.350 0.000 0.000 0.263 48 E C -1.090 175.632 176.600 0.203 0.000 0.882 48 E CA -0.771 55.727 56.400 0.163 0.000 0.769 48 E CB 2.522 32.245 29.700 0.039 0.000 1.185 48 E HN 0.526 nan 8.360 nan 0.000 0.415 49 M N 2.639 122.393 119.600 0.257 0.000 2.043 49 M HA 0.296 4.776 4.480 0.000 0.000 0.322 49 M C 0.650 177.030 176.300 0.133 0.000 0.962 49 M CA -0.095 55.331 55.300 0.210 0.000 0.927 49 M CB 1.338 34.074 32.600 0.226 0.000 1.466 49 M HN 0.903 nan 8.290 nan 0.000 0.412 50 G N 3.844 112.709 108.800 0.107 0.000 2.660 50 G HA2 -0.334 3.626 3.960 0.000 0.000 0.321 50 G HA3 -0.334 3.626 3.960 0.000 0.000 0.321 50 G C 0.455 175.399 174.900 0.074 0.000 1.246 50 G CA 0.440 45.588 45.100 0.080 0.000 1.000 50 G HN 0.723 nan 8.290 nan 0.000 0.550 51 N N 1.529 120.270 118.700 0.069 0.000 2.268 51 N HA 0.167 4.907 4.740 0.000 0.000 0.204 51 N C 0.170 175.724 175.510 0.072 0.000 1.124 51 N CA 0.801 53.890 53.050 0.065 0.000 0.838 51 N CB 0.440 38.961 38.487 0.056 0.000 0.994 51 N HN 0.463 nan 8.380 nan 0.000 0.489 52 T N 1.205 115.810 114.554 0.085 0.000 2.727 52 T HA 0.280 4.630 4.350 0.000 0.000 0.298 52 T C 0.283 175.052 174.700 0.115 0.000 0.942 52 T CA -0.213 61.942 62.100 0.090 0.000 0.997 52 T CB 1.121 70.042 68.868 0.088 0.000 0.917 52 T HN -0.107 nan 8.240 nan 0.000 0.487 53 K N 2.131 122.592 120.400 0.101 0.000 2.244 53 K HA 0.748 5.068 4.320 0.000 0.000 0.260 53 K C -0.713 175.949 176.600 0.103 0.000 0.951 53 K CA -0.511 55.844 56.287 0.113 0.000 0.826 53 K CB 1.763 34.321 32.500 0.097 0.000 1.108 53 K HN 0.667 nan 8.250 nan 0.000 0.433 54 A N 3.374 126.272 122.820 0.130 0.000 2.435 54 A HA 0.693 5.013 4.320 0.000 0.000 0.304 54 A C -1.458 176.197 177.584 0.118 0.000 1.064 54 A CA -0.743 51.356 52.037 0.103 0.000 0.727 54 A CB 0.926 19.983 19.000 0.096 0.000 1.284 54 A HN 0.790 nan 8.150 nan 0.000 0.415 55 I N 1.059 121.686 120.570 0.095 0.000 2.509 55 I HA 0.760 4.930 4.170 0.000 0.000 0.293 55 I C -0.145 176.031 176.117 0.098 0.000 1.020 55 I CA -0.572 60.787 61.300 0.099 0.000 1.088 55 I CB 1.794 39.851 38.000 0.094 0.000 1.267 55 I HN 0.847 nan 8.210 nan 0.000 0.430 56 A N 5.966 128.840 122.820 0.090 0.000 2.393 56 A HA 0.917 5.237 4.320 0.000 0.000 0.306 56 A C -1.246 176.365 177.584 0.044 0.000 1.050 56 A CA -0.459 51.626 52.037 0.080 0.000 0.724 56 A CB 1.551 20.588 19.000 0.062 0.000 1.248 56 A HN 0.875 nan 8.150 nan 0.000 0.424 57 A N 1.487 124.337 122.820 0.050 0.000 2.355 57 A HA 0.735 5.055 4.320 0.000 0.000 0.317 57 A C -0.992 176.473 177.584 -0.199 0.000 1.094 57 A CA -0.493 51.499 52.037 -0.075 0.000 0.764 57 A CB 1.386 20.415 19.000 0.048 0.000 1.230 57 A HN 1.202 nan 8.150 nan 0.000 0.448 58 V N 2.538 122.225 119.914 -0.379 0.000 2.448 58 V HA 0.363 4.483 4.120 0.000 0.000 0.295 58 V C -1.421 174.326 176.094 -0.577 0.000 1.025 58 V CA -0.313 61.775 62.300 -0.354 0.000 0.859 58 V CB 1.155 32.850 31.823 -0.213 0.000 0.988 58 V HN 0.762 nan 8.190 nan 0.000 0.431 59 Y N 3.105 123.333 120.300 -0.119 0.000 2.417 59 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 59 Y C 1.115 176.950 175.900 -0.109 0.000 0.961 59 Y CA -0.355 57.701 58.100 -0.073 0.000 1.215 59 Y CB 1.303 39.754 38.460 -0.014 0.000 1.120 59 Y HN 0.765 nan 8.280 nan 0.000 0.499 60 G N 3.714 112.493 108.800 -0.034 0.000 2.744 60 G HA2 0.157 4.117 3.960 0.000 0.000 0.257 60 G HA3 0.157 4.117 3.960 0.000 0.000 0.257 60 G C -2.622 172.191 174.900 -0.145 0.000 1.244 60 G CA -1.220 43.807 45.100 -0.121 0.000 0.916 60 G HN 0.343 nan 8.290 nan 0.000 0.564 61 P HA 0.181 nan 4.420 nan 0.000 0.263 61 P C -0.537 176.679 177.300 -0.140 0.000 1.195 61 P CA 0.595 63.509 63.100 -0.310 0.000 0.762 61 P CB 0.333 31.610 31.700 -0.705 0.000 0.799 62 K N 1.199 121.555 120.400 -0.073 0.000 2.542 62 K HA 0.403 4.723 4.320 0.000 0.000 0.259 62 K C -0.831 175.764 176.600 -0.008 0.000 0.932 62 K CA -0.994 55.278 56.287 -0.025 0.000 0.820 62 K CB 1.737 34.231 32.500 -0.010 0.000 1.345 62 K HN 0.182 nan 8.250 nan 0.000 0.432 63 E N 1.988 122.190 120.200 0.004 0.000 2.481 63 E HA -0.083 4.267 4.350 0.000 0.000 0.263 63 E C -0.602 175.996 176.600 -0.004 0.000 0.992 63 E CA 0.468 56.871 56.400 0.006 0.000 0.938 63 E CB 0.598 30.303 29.700 0.009 0.000 0.933 63 E HN 0.386 nan 8.360 nan 0.000 0.453 64 M N 2.368 121.962 119.600 -0.009 0.000 2.264 64 M HA 0.134 4.614 4.480 0.000 0.000 0.352 64 M C 1.529 177.808 176.300 -0.036 0.000 1.173 64 M CA 0.020 55.306 55.300 -0.024 0.000 1.075 64 M CB 0.904 33.485 32.600 -0.032 0.000 1.621 64 M HN 0.903 nan 8.290 nan 0.000 0.457 65 H N 3.234 122.282 119.070 -0.037 0.000 2.371 65 H HA -0.042 4.514 4.556 0.000 0.000 0.292 65 H C -1.594 173.699 175.328 -0.059 0.000 1.066 65 H CA 1.763 57.789 56.048 -0.037 0.000 1.153 65 H CB -2.859 26.885 29.762 -0.030 0.000 1.375 65 H HN 0.607 nan 8.280 nan 0.000 0.558 66 P HA 0.360 nan 4.420 nan 0.000 0.297 66 P C 0.352 177.477 177.300 -0.291 0.000 1.342 66 P CA -0.332 62.647 63.100 -0.201 0.000 0.801 66 P CB 1.401 32.920 31.700 -0.301 0.000 0.920 67 R N 2.460 122.871 120.500 -0.149 0.000 2.115 67 R HA -0.147 4.193 4.340 0.000 0.000 0.230 67 R C 2.045 178.294 176.300 -0.085 0.000 1.111 67 R CA 1.168 57.219 56.100 -0.082 0.000 0.976 67 R CB -0.272 30.026 30.300 -0.003 0.000 0.870 67 R HN 0.650 nan 8.270 nan 0.000 0.445 68 H N -0.550 118.527 119.070 0.011 0.000 2.489 68 H HA -0.116 4.440 4.556 0.000 0.000 0.295 68 H C 1.625 176.960 175.328 0.012 0.000 1.082 68 H CA 0.928 56.982 56.048 0.010 0.000 1.295 68 H CB -0.283 29.484 29.762 0.008 0.000 1.380 68 H HN 0.286 nan 8.280 nan 0.000 0.548 69 L N 1.966 123.021 121.223 -0.279 0.000 2.558 69 L HA 0.023 4.363 4.340 0.000 0.000 0.225 69 L C 1.172 178.008 176.870 -0.057 0.000 1.128 69 L CA 0.070 54.834 54.840 -0.126 0.000 0.868 69 L CB 0.057 42.003 42.059 -0.188 0.000 1.006 69 L HN 0.242 nan 8.230 nan 0.000 0.454 70 S N -0.098 115.571 115.700 -0.053 0.000 2.645 70 S HA 0.518 4.988 4.470 0.000 0.000 0.266 70 S C -0.361 174.243 174.600 0.007 0.000 1.258 70 S CA -0.646 57.544 58.200 -0.017 0.000 0.990 70 S CB 1.217 64.408 63.200 -0.015 0.000 0.967 70 S HN 0.081 nan 8.310 nan 0.000 0.556 71 L N 1.465 122.697 121.223 0.015 0.000 2.334 71 L HA 0.441 4.781 4.340 0.000 0.000 0.276 71 L C -1.487 175.397 176.870 0.022 0.000 1.014 71 L CA -2.403 52.449 54.840 0.021 0.000 0.815 71 L CB 2.347 44.419 42.059 0.022 0.000 1.268 71 L HN 0.538 nan 8.230 nan 0.000 0.428 72 P HA -0.124 nan 4.420 nan 0.000 0.223 72 P C 0.209 177.518 177.300 0.015 0.000 1.151 72 P CA 1.173 64.284 63.100 0.018 0.000 0.787 72 P CB 0.292 32.002 31.700 0.015 0.000 0.788 73 D N -2.093 118.316 120.400 0.014 0.000 2.500 73 D HA 0.087 4.727 4.640 0.000 0.000 0.218 73 D C 0.660 176.966 176.300 0.010 0.000 1.140 73 D CA -0.001 54.003 54.000 0.007 0.000 0.830 73 D CB 0.545 41.347 40.800 0.003 0.000 1.055 73 D HN 0.116 nan 8.370 nan 0.000 0.512 74 R N -0.102 120.413 120.500 0.026 0.000 2.817 74 R HA 0.719 5.059 4.340 0.000 0.000 0.268 74 R C -0.985 175.356 176.300 0.068 0.000 1.027 74 R CA -0.879 55.246 56.100 0.041 0.000 0.928 74 R CB 1.944 32.264 30.300 0.033 0.000 1.228 74 R HN 0.025 nan 8.270 nan 0.000 0.469 75 A N 1.086 123.968 122.820 0.104 0.000 2.316 75 A HA 0.460 4.780 4.320 0.000 0.000 0.284 75 A C -0.218 177.399 177.584 0.054 0.000 1.115 75 A CA -0.453 51.644 52.037 0.100 0.000 0.812 75 A CB 0.754 19.846 19.000 0.154 0.000 1.064 75 A HN 0.341 nan 8.150 nan 0.000 0.489 76 V N 3.484 123.416 119.914 0.030 0.000 2.498 76 V HA 0.185 4.305 4.120 0.000 0.000 0.279 76 V C 0.210 176.305 176.094 0.002 0.000 1.048 76 V CA -0.105 62.203 62.300 0.014 0.000 0.967 76 V CB 0.968 32.794 31.823 0.005 0.000 0.988 76 V HN 0.703 nan 8.190 nan 0.000 0.473 77 L N 6.347 127.570 121.223 0.000 0.000 2.290 77 L HA 0.504 4.844 4.340 0.000 0.000 0.284 77 L C 0.280 177.139 176.870 -0.020 0.000 1.078 77 L CA -0.281 54.549 54.840 -0.017 0.000 0.815 77 L CB 0.896 42.949 42.059 -0.010 0.000 1.162 77 L HN 0.571 nan 8.230 nan 0.000 0.435 78 R N 2.879 123.351 120.500 -0.046 0.000 2.288 78 R HA 0.554 4.894 4.340 0.000 0.000 0.326 78 R C -1.216 175.046 176.300 -0.064 0.000 0.959 78 R CA -0.450 55.632 56.100 -0.031 0.000 0.834 78 R CB 1.906 32.194 30.300 -0.020 0.000 1.157 78 R HN 0.301 nan 8.270 nan 0.000 0.470 79 V N 3.412 123.330 119.914 0.006 0.000 2.555 79 V HA 0.501 4.621 4.120 0.000 0.000 0.302 79 V C -0.184 175.989 176.094 0.131 0.000 1.038 79 V CA -0.838 61.480 62.300 0.030 0.000 0.887 79 V CB 1.912 33.755 31.823 0.033 0.000 0.991 79 V HN 0.625 nan 8.190 nan 0.000 0.434 80 R N 3.230 123.858 120.500 0.214 0.000 2.451 80 R HA 0.398 4.738 4.340 0.000 0.000 0.307 80 R C -1.919 174.543 176.300 0.270 0.000 0.965 80 R CA -0.606 55.657 56.100 0.272 0.000 0.865 80 R CB 1.356 31.885 30.300 0.382 0.000 1.174 80 R HN 0.757 nan 8.270 nan 0.000 0.455 81 Y N 4.872 125.248 120.300 0.126 0.000 2.341 81 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 81 Y C -1.123 174.870 175.900 0.155 0.000 0.997 81 Y CA -0.153 58.011 58.100 0.107 0.000 1.149 81 Y CB 0.563 39.055 38.460 0.053 0.000 1.171 81 Y HN 0.558 nan 8.280 nan 0.000 0.494 82 H N 7.352 126.118 119.070 -0.508 0.000 2.974 82 H HA 0.435 4.991 4.556 0.000 0.000 0.366 82 H C -1.543 173.486 175.328 -0.498 0.000 1.155 82 H CA -0.934 54.882 56.048 -0.388 0.000 1.186 82 H CB 1.634 31.290 29.762 -0.177 0.000 1.799 82 H HN 0.767 nan 8.280 nan 0.000 0.541 83 M N 3.517 122.540 119.600 -0.962 0.000 2.205 83 M HA 0.171 4.651 4.480 0.000 0.000 0.344 83 M C 0.405 176.245 176.300 -0.767 0.000 1.085 83 M CA -0.987 53.902 55.300 -0.686 0.000 1.001 83 M CB 1.746 34.076 32.600 -0.449 0.000 1.626 83 M HN 0.645 nan 8.290 nan 0.000 0.442 84 T N -0.319 113.923 114.554 -0.520 0.000 2.926 84 T HA 0.202 4.552 4.350 0.000 0.000 0.307 84 T C -2.105 172.216 174.700 -0.630 0.000 1.059 84 T CA -1.278 60.458 62.100 -0.607 0.000 1.122 84 T CB 0.418 68.744 68.868 -0.903 0.000 0.972 84 T HN 0.395 nan 8.240 nan 0.000 0.545 85 P HA 0.005 nan 4.420 nan 0.000 0.221 85 P C 0.546 177.722 177.300 -0.206 0.000 1.145 85 P CA 0.736 63.657 63.100 -0.299 0.000 0.795 85 P CB -0.202 31.416 31.700 -0.136 0.000 0.775 86 F N -2.540 117.398 119.950 -0.021 0.000 2.684 86 F HA 0.403 4.930 4.527 0.000 0.000 0.298 86 F C 1.322 177.114 175.800 -0.014 0.000 1.120 86 F CA -0.525 57.468 58.000 -0.012 0.000 1.332 86 F CB -1.375 37.623 39.000 -0.003 0.000 0.986 86 F HN -0.180 nan 8.300 nan 0.000 0.524 87 S N -1.216 114.454 115.700 -0.050 0.000 2.501 87 S HA 0.098 4.568 4.470 0.000 0.000 0.220 87 S C 0.906 175.518 174.600 0.020 0.000 0.997 87 S CA 0.604 58.801 58.200 -0.004 0.000 0.919 87 S CB -0.816 62.315 63.200 -0.115 0.000 0.778 87 S HN 0.467 nan 8.310 nan 0.000 0.523 88 T N -1.230 113.330 114.554 0.010 0.000 2.841 88 T HA 0.460 4.810 4.350 0.000 0.000 0.276 88 T C 0.052 174.773 174.700 0.035 0.000 1.003 88 T CA -0.641 61.468 62.100 0.015 0.000 0.995 88 T CB 0.869 69.731 68.868 -0.010 0.000 1.260 88 T HN -0.131 nan 8.240 nan 0.000 0.581 89 D N 0.308 120.725 120.400 0.028 0.000 2.110 89 D HA 0.016 4.656 4.640 0.000 0.000 0.202 89 D C 0.373 176.692 176.300 0.031 0.000 0.975 89 D CA 1.091 55.111 54.000 0.034 0.000 0.839 89 D CB 0.207 41.026 40.800 0.032 0.000 0.996 89 D HN 0.467 nan 8.370 nan 0.000 0.464 90 E N 1.147 121.359 120.200 0.020 0.000 2.266 90 E HA 0.163 4.513 4.350 0.000 0.000 0.277 90 E C 0.095 176.702 176.600 0.011 0.000 1.018 90 E CA -0.421 55.989 56.400 0.017 0.000 0.840 90 E CB 1.556 31.262 29.700 0.010 0.000 1.082 90 E HN 0.027 nan 8.360 nan 0.000 0.395 91 R N 1.589 122.099 120.500 0.017 0.000 2.473 91 R HA 0.049 4.389 4.340 0.000 0.000 0.315 91 R C -0.042 176.249 176.300 -0.016 0.000 0.972 91 R CA 0.157 56.264 56.100 0.011 0.000 1.047 91 R CB -0.094 30.222 30.300 0.027 0.000 0.932 91 R HN 0.414 nan 8.270 nan 0.000 0.411 92 K N 4.089 124.460 120.400 -0.047 0.000 2.298 92 K HA 0.024 4.344 4.320 0.000 0.000 0.280 92 K C 0.076 176.638 176.600 -0.063 0.000 1.032 92 K CA -0.449 55.797 56.287 -0.068 0.000 0.958 92 K CB 0.370 32.801 32.500 -0.115 0.000 0.978 92 K HN 0.768 nan 8.250 nan 0.000 0.472 93 N N 3.503 122.178 118.700 -0.042 0.000 2.475 93 N HA 0.051 4.791 4.740 0.000 0.000 0.267 93 N C -1.411 174.088 175.510 -0.019 0.000 1.169 93 N CA -1.850 51.187 53.050 -0.022 0.000 0.947 93 N CB 1.481 39.963 38.487 -0.008 0.000 1.061 93 N HN 0.425 nan 8.380 nan 0.000 0.466 94 P HA -0.080 nan 4.420 nan 0.000 0.219 94 P C -0.029 177.369 177.300 0.163 0.000 1.146 94 P CA 0.597 63.757 63.100 0.099 0.000 0.808 94 P CB 0.019 31.761 31.700 0.070 0.000 0.779 95 A N 1.751 124.612 122.820 0.068 0.000 2.546 95 A HA 0.248 4.568 4.320 0.000 0.000 0.243 95 A C -2.052 175.575 177.584 0.071 0.000 1.063 95 A CA -0.794 51.275 52.037 0.053 0.000 0.757 95 A CB -1.196 17.819 19.000 0.025 0.000 0.991 95 A HN 0.109 nan 8.150 nan 0.000 0.503 96 P HA 0.133 nan 4.420 nan 0.000 0.267 96 P C 0.029 177.364 177.300 0.058 0.000 1.209 96 P CA 0.183 63.340 63.100 0.095 0.000 0.763 96 P CB 0.708 32.459 31.700 0.085 0.000 0.816 97 S N 3.122 118.854 115.700 0.052 0.000 2.652 97 S HA 0.311 4.781 4.470 0.000 0.000 0.270 97 S C 1.284 175.907 174.600 0.038 0.000 1.243 97 S CA -0.726 57.494 58.200 0.033 0.000 0.999 97 S CB 1.230 64.442 63.200 0.020 0.000 0.973 97 S HN 0.302 nan 8.310 nan 0.000 0.544 98 R N 0.608 121.121 120.500 0.022 0.000 2.103 98 R HA -0.140 4.200 4.340 0.000 0.000 0.242 98 R C 2.511 178.822 176.300 0.018 0.000 1.142 98 R CA 1.702 57.813 56.100 0.017 0.000 0.960 98 R CB -0.466 29.837 30.300 0.006 0.000 0.858 98 R HN 0.688 nan 8.270 nan 0.000 0.439 99 R N 1.324 121.834 120.500 0.017 0.000 2.096 99 R HA -0.189 4.151 4.340 0.000 0.000 0.240 99 R C 1.953 178.278 176.300 0.042 0.000 1.139 99 R CA 1.876 57.984 56.100 0.013 0.000 0.952 99 R CB -0.048 30.261 30.300 0.015 0.000 0.854 99 R HN 0.349 nan 8.270 nan 0.000 0.436 100 E N -0.093 120.170 120.200 0.105 0.000 2.106 100 E HA -0.179 4.171 4.350 0.000 0.000 0.192 100 E C 2.028 178.725 176.600 0.163 0.000 0.984 100 E CA 1.275 57.808 56.400 0.222 0.000 0.806 100 E CB -0.060 29.762 29.700 0.204 0.000 0.750 100 E HN 0.404 nan 8.360 nan 0.000 0.458 101 I N 1.141 121.766 120.570 0.092 0.000 2.179 101 I HA -0.263 3.907 4.170 0.000 0.000 0.242 101 I C 2.684 178.821 176.117 0.032 0.000 1.088 101 I CA 1.166 62.505 61.300 0.065 0.000 1.357 101 I CB -0.194 37.834 38.000 0.045 0.000 1.051 101 I HN 0.124 nan 8.210 nan 0.000 0.409 102 E N 1.374 121.577 120.200 0.006 0.000 2.051 102 E HA -0.210 4.140 4.350 0.000 0.000 0.192 102 E C 2.374 178.938 176.600 -0.059 0.000 0.991 102 E CA 1.223 57.610 56.400 -0.023 0.000 0.799 102 E CB -0.033 29.648 29.700 -0.032 0.000 0.748 102 E HN 0.457 nan 8.360 nan 0.000 0.449 103 L N 0.608 121.763 121.223 -0.113 0.000 2.131 103 L HA -0.148 4.192 4.340 0.000 0.000 0.210 103 L C 2.714 179.483 176.870 -0.168 0.000 1.092 103 L CA 0.816 55.504 54.840 -0.254 0.000 0.759 103 L CB -0.339 41.351 42.059 -0.615 0.000 0.903 103 L HN 0.109 nan 8.230 nan 0.000 0.435 104 S N -0.320 115.368 115.700 -0.020 0.000 2.359 104 S HA -0.224 4.247 4.470 0.000 0.000 0.224 104 S C 2.028 176.641 174.600 0.023 0.000 1.035 104 S CA 1.410 59.650 58.200 0.066 0.000 1.018 104 S CB -0.140 63.134 63.200 0.123 0.000 0.876 104 S HN 0.319 nan 8.310 nan 0.000 0.448 105 K N 1.027 121.431 120.400 0.006 0.000 2.002 105 K HA -0.079 4.241 4.320 0.000 0.000 0.209 105 K C 2.040 178.631 176.600 -0.015 0.000 1.048 105 K CA 1.413 57.700 56.287 0.000 0.000 0.930 105 K CB -0.422 32.077 32.500 -0.001 0.000 0.714 105 K HN 0.209 nan 8.250 nan 0.000 0.438 106 V N 2.005 121.896 119.914 -0.038 0.000 2.282 106 V HA -0.288 3.833 4.120 0.000 0.000 0.249 106 V C 2.378 178.445 176.094 -0.044 0.000 1.057 106 V CA 1.895 64.167 62.300 -0.046 0.000 1.032 106 V CB -0.379 31.398 31.823 -0.075 0.000 0.645 106 V HN 0.320 nan 8.190 nan 0.000 0.447 107 I N -0.657 119.879 120.570 -0.057 0.000 2.315 107 I HA -0.216 3.954 4.170 0.000 0.000 0.248 107 I C 2.746 178.857 176.117 -0.010 0.000 1.117 107 I CA 1.525 62.803 61.300 -0.038 0.000 1.404 107 I CB -0.455 37.528 38.000 -0.029 0.000 1.071 107 I HN 0.212 nan 8.210 nan 0.000 0.419 108 R N 1.275 121.775 120.500 -0.000 0.000 2.073 108 R HA -0.194 4.146 4.340 0.000 0.000 0.234 108 R C 2.129 178.431 176.300 0.002 0.000 1.134 108 R CA 1.727 57.830 56.100 0.005 0.000 0.952 108 R CB -0.120 30.187 30.300 0.012 0.000 0.850 108 R HN 0.404 nan 8.270 nan 0.000 0.433 109 E N -0.143 120.057 120.200 0.000 0.000 2.110 109 E HA -0.193 4.157 4.350 0.000 0.000 0.193 109 E C 1.946 178.548 176.600 0.004 0.000 0.988 109 E CA 1.089 57.491 56.400 0.003 0.000 0.804 109 E CB -0.109 29.591 29.700 0.001 0.000 0.745 109 E HN 0.453 nan 8.360 nan 0.000 0.458 110 A N 1.381 124.201 122.820 -0.001 0.000 1.877 110 A HA -0.172 4.148 4.320 0.000 0.000 0.216 110 A C 2.221 179.808 177.584 0.004 0.000 1.186 110 A CA 1.167 53.204 52.037 0.001 0.000 0.620 110 A CB -0.648 18.346 19.000 -0.010 0.000 0.822 110 A HN 0.128 nan 8.150 nan 0.000 0.443 111 L N -1.014 120.211 121.223 0.002 0.000 2.093 111 L HA -0.151 4.189 4.340 0.000 0.000 0.208 111 L C 2.504 179.382 176.870 0.012 0.000 1.085 111 L CA 1.338 56.181 54.840 0.006 0.000 0.755 111 L CB -0.546 41.513 42.059 0.001 0.000 0.904 111 L HN 0.445 nan 8.230 nan 0.000 0.435 112 E N -0.002 120.205 120.200 0.011 0.000 2.160 112 E HA -0.211 4.139 4.350 0.000 0.000 0.195 112 E C 2.217 178.828 176.600 0.018 0.000 0.991 112 E CA 1.496 57.906 56.400 0.016 0.000 0.810 112 E CB 0.010 29.718 29.700 0.014 0.000 0.742 112 E HN 0.529 nan 8.360 nan 0.000 0.466 113 S N -0.464 115.245 115.700 0.015 0.000 2.522 113 S HA 0.095 4.565 4.470 0.000 0.000 0.227 113 S C 1.765 176.375 174.600 0.017 0.000 0.986 113 S CA 0.554 58.763 58.200 0.015 0.000 0.929 113 S CB 0.526 63.734 63.200 0.014 0.000 0.769 113 S HN 0.251 nan 8.310 nan 0.000 0.529 114 A N 1.109 123.941 122.820 0.021 0.000 1.963 114 A HA 0.543 4.864 4.320 0.000 0.000 0.207 114 A C 0.811 178.416 177.584 0.035 0.000 1.243 114 A CA 0.152 52.205 52.037 0.026 0.000 0.728 114 A CB -0.194 18.822 19.000 0.026 0.000 0.895 114 A HN 0.354 nan 8.150 nan 0.000 0.467 115 V N 1.924 121.861 119.914 0.038 0.000 2.555 115 V HA 0.140 4.260 4.120 0.000 0.000 0.286 115 V C 0.176 176.310 176.094 0.066 0.000 1.044 115 V CA -0.043 62.292 62.300 0.058 0.000 1.026 115 V CB 1.016 32.872 31.823 0.054 0.000 0.981 115 V HN 0.417 nan 8.190 nan 0.000 0.480 116 L N 6.051 127.325 121.223 0.084 0.000 2.391 116 L HA 0.083 4.423 4.340 0.000 0.000 0.249 116 L C 1.421 178.341 176.870 0.084 0.000 1.308 116 L CA -0.209 54.665 54.840 0.056 0.000 1.209 116 L CB 0.170 42.244 42.059 0.024 0.000 1.401 116 L HN 0.793 nan 8.230 nan 0.000 0.416 117 V N -1.778 118.192 119.914 0.093 0.000 2.720 117 V HA -0.188 3.932 4.120 0.000 0.000 0.256 117 V C 1.872 178.008 176.094 0.072 0.000 1.082 117 V CA 1.185 63.567 62.300 0.136 0.000 1.101 117 V CB -0.455 31.422 31.823 0.091 0.000 0.693 117 V HN 0.564 nan 8.190 nan 0.000 0.479 118 E N 0.835 121.031 120.200 -0.007 0.000 2.265 118 E HA -0.086 4.264 4.350 0.000 0.000 0.196 118 E C 1.799 178.314 176.600 -0.141 0.000 0.996 118 E CA 0.982 57.352 56.400 -0.049 0.000 0.832 118 E CB -0.462 29.208 29.700 -0.049 0.000 0.756 118 E HN 0.509 nan 8.360 nan 0.000 0.491 119 L N -0.784 120.258 121.223 -0.302 0.000 2.362 119 L HA -0.045 4.295 4.340 0.000 0.000 0.219 119 L C 0.131 176.490 176.870 -0.852 0.000 1.134 119 L CA 1.208 55.644 54.840 -0.673 0.000 0.807 119 L CB -0.033 41.405 42.059 -1.036 0.000 0.927 119 L HN 0.068 nan 8.230 nan 0.000 0.447 120 F N -0.820 119.130 119.950 -0.000 0.000 2.622 120 F HA 0.378 4.905 4.527 0.000 0.000 0.338 120 F C -2.226 173.573 175.800 -0.001 0.000 1.334 120 F CA -2.382 55.617 58.000 -0.000 0.000 1.179 120 F CB 0.092 39.091 39.000 -0.001 0.000 1.471 120 F HN -0.176 nan 8.300 nan 0.000 0.576 121 P HA 0.152 nan 4.420 nan 0.000 0.269 121 P C 0.312 177.656 177.300 0.073 0.000 1.215 121 P CA 0.002 63.141 63.100 0.066 0.000 0.780 121 P CB 0.615 32.332 31.700 0.028 0.000 0.898 122 R N -2.218 118.313 120.500 0.053 0.000 3.989 122 R HA -0.114 4.226 4.340 0.000 0.000 0.377 122 R C 0.350 176.673 176.300 0.038 0.000 1.158 122 R CA 1.456 57.579 56.100 0.038 0.000 1.035 122 R CB -3.195 27.124 30.300 0.032 0.000 1.557 122 R HN 0.747 nan 8.270 nan 0.000 0.551 123 T N -3.083 111.505 114.554 0.057 0.000 2.950 123 T HA 0.863 5.213 4.350 0.000 0.000 0.288 123 T C -0.067 174.643 174.700 0.016 0.000 1.035 123 T CA -0.215 61.908 62.100 0.038 0.000 1.028 123 T CB 2.866 71.767 68.868 0.055 0.000 1.109 123 T HN 0.335 nan 8.240 nan 0.000 0.514 124 A N 1.436 124.250 122.820 -0.011 0.000 2.342 124 A HA 0.777 5.097 4.320 0.000 0.000 0.323 124 A C -0.567 176.985 177.584 -0.054 0.000 1.125 124 A CA -1.031 50.992 52.037 -0.024 0.000 0.785 124 A CB 0.576 19.564 19.000 -0.020 0.000 1.221 124 A HN 0.881 nan 8.150 nan 0.000 0.463 125 I N 2.322 122.852 120.570 -0.067 0.000 2.355 125 I HA 0.262 4.432 4.170 0.000 0.000 0.288 125 I C -1.051 174.992 176.117 -0.124 0.000 0.999 125 I CA -0.577 60.662 61.300 -0.102 0.000 1.163 125 I CB 1.792 39.724 38.000 -0.114 0.000 1.316 125 I HN 0.502 nan 8.210 nan 0.000 0.454 126 D N 6.480 126.786 120.400 -0.156 0.000 2.232 126 D HA 0.388 5.028 4.640 0.000 0.000 0.242 126 D C -0.550 175.468 176.300 -0.470 0.000 1.093 126 D CA -0.091 53.698 54.000 -0.351 0.000 0.845 126 D CB 2.357 42.940 40.800 -0.360 0.000 1.124 126 D HN 0.039 nan 8.370 nan 0.000 0.467 127 V N 3.584 123.163 119.914 -0.559 0.000 2.380 127 V HA 0.381 4.501 4.120 0.000 0.000 0.286 127 V C -0.546 175.328 176.094 -0.367 0.000 1.015 127 V CA -0.787 61.289 62.300 -0.373 0.000 0.834 127 V CB 0.404 32.133 31.823 -0.158 0.000 1.009 127 V HN 0.344 nan 8.190 nan 0.000 0.428 128 F N 1.939 121.953 119.950 0.107 0.000 2.427 128 F HA 0.614 5.141 4.527 0.000 0.000 0.346 128 F C 0.736 176.581 175.800 0.074 0.000 1.120 128 F CA -0.527 57.531 58.000 0.096 0.000 1.033 128 F CB 2.085 41.160 39.000 0.126 0.000 1.126 128 F HN 0.292 nan 8.300 nan 0.000 0.462 129 T N 3.179 117.884 114.554 0.251 0.000 2.829 129 T HA 0.363 4.713 4.350 0.000 0.000 0.280 129 T C -0.780 173.967 174.700 0.077 0.000 0.999 129 T CA -0.716 61.471 62.100 0.144 0.000 0.983 129 T CB 1.156 70.110 68.868 0.143 0.000 0.968 129 T HN 0.392 nan 8.240 nan 0.000 0.446 130 E N 2.714 122.940 120.200 0.044 0.000 2.241 130 E HA 0.355 4.705 4.350 0.000 0.000 0.263 130 E C -0.926 175.643 176.600 -0.052 0.000 0.882 130 E CA -0.697 55.696 56.400 -0.012 0.000 0.769 130 E CB 2.270 31.996 29.700 0.044 0.000 1.185 130 E HN 0.416 nan 8.360 nan 0.000 0.415 131 I N 3.563 124.036 120.570 -0.162 0.000 2.352 131 I HA 0.033 4.203 4.170 0.000 0.000 0.290 131 I C 1.405 177.470 176.117 -0.087 0.000 1.036 131 I CA 0.304 61.536 61.300 -0.113 0.000 1.336 131 I CB 0.573 38.475 38.000 -0.163 0.000 1.407 131 I HN 0.502 nan 8.210 nan 0.000 0.497 132 L N 5.038 126.264 121.223 0.007 0.000 2.298 132 L HA 0.226 4.566 4.340 0.000 0.000 0.209 132 L C 0.322 177.252 176.870 0.101 0.000 1.084 132 L CA 0.364 55.251 54.840 0.078 0.000 0.816 132 L CB -0.239 41.900 42.059 0.134 0.000 0.967 132 L HN 0.559 nan 8.230 nan 0.000 0.460 133 Q N -0.164 119.677 119.800 0.067 0.000 2.271 133 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 133 Q C -1.173 174.853 176.000 0.044 0.000 1.021 133 Q CA -0.355 55.487 55.803 0.066 0.000 0.802 133 Q CB 2.864 31.650 28.738 0.080 0.000 1.282 133 Q HN 0.160 nan 8.270 nan 0.000 0.431 134 A N 1.681 124.519 122.820 0.029 0.000 2.276 134 A HA 0.527 4.847 4.320 0.000 0.000 0.316 134 A C -0.599 177.007 177.584 0.037 0.000 1.229 134 A CA -0.230 51.824 52.037 0.028 0.000 0.851 134 A CB 0.560 19.565 19.000 0.009 0.000 1.165 134 A HN 0.691 nan 8.150 nan 0.000 0.513 135 D N 1.217 121.644 120.400 0.044 0.000 2.940 135 D HA 0.475 5.116 4.640 0.000 0.000 0.366 135 D C 0.023 176.347 176.300 0.040 0.000 1.446 135 D CA 0.983 55.010 54.000 0.044 0.000 0.780 135 D CB 0.121 40.952 40.800 0.052 0.000 1.206 135 D HN 1.443 nan 8.370 nan 0.000 0.454 136 A N -0.857 121.981 122.820 0.032 0.000 2.435 136 A HA 0.336 4.656 4.320 0.000 0.000 0.686 136 A C 1.350 178.948 177.584 0.024 0.000 0.138 136 A CA 0.667 52.717 52.037 0.022 0.000 0.024 136 A CB -1.292 17.719 19.000 0.018 0.000 3.974 136 A HN 1.400 nan 8.150 nan 0.000 0.548 137 G N 0.093 108.897 108.800 0.007 0.000 2.148 137 G HA2 -0.053 3.908 3.960 0.000 0.000 0.254 137 G HA3 -0.053 3.908 3.960 0.000 0.000 0.254 137 G C 1.631 176.534 174.900 0.004 0.000 0.981 137 G CA 1.677 46.773 45.100 -0.006 0.000 0.670 137 G HN 2.564 nan 8.290 nan 0.000 0.528 138 S N 0.646 116.371 115.700 0.042 0.000 2.382 138 S HA -0.195 4.275 4.470 0.000 0.000 0.228 138 S C 2.262 176.940 174.600 0.129 0.000 1.027 138 S CA 1.612 59.873 58.200 0.101 0.000 0.991 138 S CB -0.411 62.882 63.200 0.155 0.000 0.823 138 S HN 1.050 nan 8.310 nan 0.000 0.469 139 R N 1.575 122.087 120.500 0.021 0.000 2.096 139 R HA 0.011 4.351 4.340 0.000 0.000 0.235 139 R C 2.101 178.348 176.300 -0.087 0.000 1.127 139 R CA 1.546 57.567 56.100 -0.132 0.000 0.968 139 R CB -0.770 29.364 30.300 -0.278 0.000 0.861 139 R HN 0.437 nan 8.270 nan 0.000 0.440 140 L N 0.881 122.052 121.223 -0.087 0.000 2.095 140 L HA -0.043 4.297 4.340 0.000 0.000 0.204 140 L C 2.567 179.320 176.870 -0.195 0.000 1.080 140 L CA 0.475 55.239 54.840 -0.127 0.000 0.759 140 L CB -0.227 41.758 42.059 -0.123 0.000 0.914 140 L HN -0.017 nan 8.230 nan 0.000 0.439 141 V N -0.722 119.090 119.914 -0.169 0.000 2.332 141 V HA -0.320 3.800 4.120 0.000 0.000 0.248 141 V C 2.739 178.730 176.094 -0.170 0.000 1.055 141 V CA 2.063 64.205 62.300 -0.263 0.000 1.038 141 V CB -0.597 31.198 31.823 -0.047 0.000 0.651 141 V HN 0.528 nan 8.190 nan 0.000 0.450 142 S N 0.103 115.799 115.700 -0.005 0.000 2.353 142 S HA -0.224 4.246 4.470 0.000 0.000 0.222 142 S C 2.011 176.617 174.600 0.009 0.000 1.035 142 S CA 2.076 60.321 58.200 0.076 0.000 1.025 142 S CB -0.435 62.938 63.200 0.287 0.000 0.902 142 S HN 0.417 nan 8.310 nan 0.000 0.440 143 L N 1.335 122.536 121.223 -0.036 0.000 2.042 143 L HA 0.008 4.348 4.340 0.000 0.000 0.210 143 L C 2.405 179.222 176.870 -0.087 0.000 1.076 143 L CA 2.082 56.890 54.840 -0.054 0.000 0.749 143 L CB -0.687 41.328 42.059 -0.072 0.000 0.893 143 L HN 0.439 nan 8.230 nan 0.000 0.432 144 M N -1.356 118.124 119.600 -0.200 0.000 2.156 144 M HA -0.108 4.372 4.480 0.000 0.000 0.264 144 M C 2.300 178.547 176.300 -0.090 0.000 1.067 144 M CA 1.526 56.684 55.300 -0.237 0.000 1.131 144 M CB -0.555 31.668 32.600 -0.629 0.000 1.368 144 M HN 0.417 nan 8.290 nan 0.000 0.416 145 A N 0.663 123.438 122.820 -0.075 0.000 1.908 145 A HA -0.093 4.227 4.320 0.000 0.000 0.218 145 A C 2.377 179.996 177.584 0.059 0.000 1.181 145 A CA 2.010 54.106 52.037 0.097 0.000 0.627 145 A CB -0.937 18.137 19.000 0.123 0.000 0.818 145 A HN 0.492 nan 8.150 nan 0.000 0.445 146 A N -0.705 122.130 122.820 0.025 0.000 1.858 146 A HA -0.143 4.177 4.320 0.000 0.000 0.216 146 A C 2.508 180.096 177.584 0.008 0.000 1.190 146 A CA 2.325 54.370 52.037 0.014 0.000 0.617 146 A CB -1.174 17.833 19.000 0.012 0.000 0.827 146 A HN 0.638 nan 8.150 nan 0.000 0.443 147 S N -0.530 115.176 115.700 0.010 0.000 2.365 147 S HA -0.159 4.311 4.470 0.000 0.000 0.225 147 S C 1.947 176.567 174.600 0.035 0.000 1.039 147 S CA 1.747 59.959 58.200 0.021 0.000 1.033 147 S CB -0.509 62.707 63.200 0.026 0.000 0.887 147 S HN 0.457 nan 8.310 nan 0.000 0.447 148 L N 0.912 122.168 121.223 0.056 0.000 2.109 148 L HA 0.025 4.365 4.340 0.000 0.000 0.207 148 L C 2.940 179.830 176.870 0.033 0.000 1.086 148 L CA 1.073 55.951 54.840 0.063 0.000 0.760 148 L CB -0.635 41.492 42.059 0.114 0.000 0.910 148 L HN 0.418 nan 8.230 nan 0.000 0.437 149 A N 0.004 122.837 122.820 0.022 0.000 1.978 149 A HA -0.168 4.152 4.320 0.000 0.000 0.220 149 A C 2.243 179.805 177.584 -0.037 0.000 1.170 149 A CA 1.439 53.468 52.037 -0.014 0.000 0.636 149 A CB -0.631 18.354 19.000 -0.026 0.000 0.810 149 A HN 0.366 nan 8.150 nan 0.000 0.448 150 L N -0.995 120.212 121.223 -0.026 0.000 2.056 150 L HA -0.142 4.198 4.340 0.000 0.000 0.207 150 L C 3.073 179.933 176.870 -0.016 0.000 1.078 150 L CA 0.982 55.802 54.840 -0.033 0.000 0.749 150 L CB -0.471 41.577 42.059 -0.019 0.000 0.901 150 L HN 0.410 nan 8.230 nan 0.000 0.433 151 A N -0.258 122.564 122.820 0.003 0.000 1.933 151 A HA -0.287 4.033 4.320 0.000 0.000 0.218 151 A C 1.958 179.542 177.584 -0.001 0.000 1.175 151 A CA 2.132 54.175 52.037 0.010 0.000 0.628 151 A CB -0.619 18.393 19.000 0.020 0.000 0.814 151 A HN 0.428 nan 8.150 nan 0.000 0.444 152 D N -0.378 120.017 120.400 -0.008 0.000 2.178 152 D HA 0.042 4.682 4.640 0.000 0.000 0.202 152 D C 1.783 178.065 176.300 -0.029 0.000 0.974 152 D CA 1.231 55.222 54.000 -0.015 0.000 0.841 152 D CB -0.123 40.667 40.800 -0.017 0.000 0.953 152 D HN 0.347 nan 8.370 nan 0.000 0.478 153 A N -0.771 122.022 122.820 -0.045 0.000 2.208 153 A HA 0.411 4.731 4.320 0.000 0.000 0.209 153 A C 1.797 179.356 177.584 -0.041 0.000 1.161 153 A CA 0.923 52.923 52.037 -0.061 0.000 0.782 153 A CB -0.509 18.433 19.000 -0.098 0.000 0.816 153 A HN 0.403 nan 8.150 nan 0.000 0.477 154 G N -0.693 108.097 108.800 -0.017 0.000 2.160 154 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 154 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 154 G C 0.036 174.951 174.900 0.026 0.000 1.022 154 G CA 0.278 45.383 45.100 0.007 0.000 0.741 154 G HN 0.470 nan 8.290 nan 0.000 0.508 155 I N 1.754 122.330 120.570 0.009 0.000 2.396 155 I HA 0.237 4.407 4.170 0.000 0.000 0.289 155 I C -1.642 174.532 176.117 0.094 0.000 1.056 155 I CA -2.102 59.222 61.300 0.041 0.000 1.365 155 I CB 1.040 39.021 38.000 -0.031 0.000 1.407 155 I HN -0.103 nan 8.210 nan 0.000 0.509 156 P HA 0.190 nan 4.420 nan 0.000 0.267 156 P C -0.793 176.567 177.300 0.099 0.000 1.205 156 P CA 0.278 63.450 63.100 0.118 0.000 0.765 156 P CB 0.506 32.280 31.700 0.124 0.000 0.828 157 M N 1.867 121.508 119.600 0.068 0.000 2.575 157 M HA 0.380 4.860 4.480 0.000 0.000 0.284 157 M C 1.309 177.638 176.300 0.047 0.000 1.253 157 M CA -0.788 54.546 55.300 0.058 0.000 0.861 157 M CB 2.635 35.267 32.600 0.054 0.000 1.733 157 M HN 0.153 nan 8.290 nan 0.000 0.462 158 R N 0.267 120.791 120.500 0.040 0.000 2.081 158 R HA -0.021 4.319 4.340 0.000 0.000 0.235 158 R C -0.092 176.235 176.300 0.045 0.000 1.131 158 R CA 1.240 57.360 56.100 0.034 0.000 0.960 158 R CB 0.036 30.351 30.300 0.024 0.000 0.856 158 R HN 0.583 nan 8.270 nan 0.000 0.436 159 D N -2.405 118.029 120.400 0.056 0.000 2.710 159 D HA 0.220 4.860 4.640 0.000 0.000 0.276 159 D C -1.183 175.180 176.300 0.105 0.000 1.267 159 D CA -0.580 53.473 54.000 0.088 0.000 0.772 159 D CB 0.845 41.680 40.800 0.058 0.000 1.299 159 D HN -0.183 nan 8.370 nan 0.000 0.421 160 L N 0.847 122.181 121.223 0.185 0.000 2.472 160 L HA 0.432 4.772 4.340 0.000 0.000 0.260 160 L C 0.309 177.262 176.870 0.139 0.000 1.209 160 L CA -0.462 54.486 54.840 0.180 0.000 0.817 160 L CB 0.403 42.611 42.059 0.248 0.000 1.106 160 L HN 0.336 nan 8.230 nan 0.000 0.479 161 I N 1.192 121.818 120.570 0.093 0.000 2.378 161 I HA 0.487 4.657 4.170 0.000 0.000 0.291 161 I C -0.119 176.027 176.117 0.047 0.000 0.992 161 I CA -0.260 61.064 61.300 0.040 0.000 1.154 161 I CB 1.758 39.762 38.000 0.007 0.000 1.315 161 I HN 0.592 nan 8.210 nan 0.000 0.448 162 A N 4.584 127.420 122.820 0.026 0.000 2.365 162 A HA 0.936 5.256 4.320 0.000 0.000 0.318 162 A C -0.312 177.256 177.584 -0.027 0.000 1.091 162 A CA -0.521 51.531 52.037 0.024 0.000 0.763 162 A CB 1.628 20.685 19.000 0.096 0.000 1.248 162 A HN 0.814 nan 8.150 nan 0.000 0.442 163 G N -0.265 108.502 108.800 -0.055 0.000 2.659 163 G HA2 0.746 4.706 3.960 0.000 0.000 0.296 163 G HA3 0.746 4.706 3.960 0.000 0.000 0.296 163 G C -1.097 173.769 174.900 -0.056 0.000 1.369 163 G CA -0.085 44.977 45.100 -0.063 0.000 0.937 163 G HN 1.801 nan 8.290 nan 0.000 0.485 164 V N -1.790 118.094 119.914 -0.049 0.000 3.012 164 V HA 0.880 5.000 4.120 0.000 0.000 0.307 164 V C 0.140 176.197 176.094 -0.061 0.000 1.166 164 V CA -1.152 61.125 62.300 -0.038 0.000 0.974 164 V CB 1.349 33.167 31.823 -0.008 0.000 1.040 164 V HN 1.631 nan 8.190 nan 0.000 0.428 165 A N 2.383 125.172 122.820 -0.052 0.000 2.302 165 A HA 0.716 5.036 4.320 0.000 0.000 0.295 165 A C -0.188 177.373 177.584 -0.038 0.000 1.235 165 A CA -0.315 51.684 52.037 -0.064 0.000 0.876 165 A CB 0.735 19.704 19.000 -0.051 0.000 1.133 165 A HN 1.490 nan 8.150 nan 0.000 0.533 166 V N 2.926 122.809 119.914 -0.051 0.000 2.837 166 V HA 0.909 5.029 4.120 0.000 0.000 0.310 166 V C 0.606 176.691 176.094 -0.015 0.000 1.059 166 V CA 0.786 63.074 62.300 -0.020 0.000 1.004 166 V CB 1.838 33.656 31.823 -0.009 0.000 1.045 166 V HN 1.391 nan 8.190 nan 0.000 0.465 167 G N 3.672 112.477 108.800 0.008 0.000 2.619 167 G HA2 0.486 4.446 3.960 0.000 0.000 0.305 167 G HA3 0.486 4.446 3.960 0.000 0.000 0.305 167 G C -1.779 173.141 174.900 0.032 0.000 1.330 167 G CA -0.731 44.380 45.100 0.018 0.000 0.789 167 G HN 0.737 nan 8.290 nan 0.000 0.487 168 K N -0.281 120.142 120.400 0.038 0.000 2.463 168 K HA 0.674 4.994 4.320 0.000 0.000 0.255 168 K C 0.488 177.118 176.600 0.048 0.000 0.942 168 K CA -0.231 56.082 56.287 0.043 0.000 0.814 168 K CB 1.776 34.304 32.500 0.047 0.000 1.122 168 K HN 0.605 nan 8.250 nan 0.000 0.425 169 A N 3.175 126.023 122.820 0.048 0.000 2.179 169 A HA 0.167 4.487 4.320 0.000 0.000 0.224 169 A C -0.037 177.578 177.584 0.052 0.000 1.759 169 A CA 0.520 52.590 52.037 0.055 0.000 0.688 169 A CB -0.011 19.019 19.000 0.049 0.000 1.342 169 A HN 0.706 nan 8.150 nan 0.000 0.543 170 D N -0.709 119.714 120.400 0.039 0.000 2.863 170 D HA 0.435 5.075 4.640 0.000 0.000 0.323 170 D C 0.680 176.997 176.300 0.029 0.000 1.286 170 D CA 0.789 54.808 54.000 0.032 0.000 0.921 170 D CB 0.153 40.965 40.800 0.021 0.000 1.024 170 D HN 0.734 nan 8.370 nan 0.000 0.505 171 G N -0.242 108.578 108.800 0.034 0.000 2.184 171 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 171 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 171 G C 0.376 175.295 174.900 0.032 0.000 0.975 171 G CA 0.179 45.298 45.100 0.032 0.000 0.642 171 G HN 0.389 nan 8.290 nan 0.000 0.536 172 V N 1.731 121.664 119.914 0.032 0.000 2.398 172 V HA 0.535 4.655 4.120 0.000 0.000 0.286 172 V C 0.845 176.959 176.094 0.033 0.000 1.026 172 V CA -0.794 61.524 62.300 0.030 0.000 0.868 172 V CB 1.669 33.507 31.823 0.026 0.000 0.982 172 V HN 0.305 nan 8.190 nan 0.000 0.443 173 I N 6.649 127.238 120.570 0.033 0.000 2.452 173 I HA 0.311 4.481 4.170 0.000 0.000 0.287 173 I C 0.086 176.221 176.117 0.030 0.000 1.079 173 I CA 0.455 61.775 61.300 0.034 0.000 1.387 173 I CB 0.368 38.389 38.000 0.035 0.000 1.404 173 I HN 0.596 nan 8.210 nan 0.000 0.522 174 I N 4.590 125.178 120.570 0.031 0.000 2.934 174 I HA 0.625 4.795 4.170 0.000 0.000 0.306 174 I C -1.334 174.800 176.117 0.028 0.000 1.110 174 I CA -1.202 60.117 61.300 0.030 0.000 1.019 174 I CB 2.155 40.175 38.000 0.034 0.000 1.227 174 I HN 0.317 nan 8.210 nan 0.000 0.434 175 L N 3.815 125.056 121.223 0.031 0.000 2.313 175 L HA 0.580 4.920 4.340 0.000 0.000 0.283 175 L C -0.831 176.061 176.870 0.036 0.000 1.013 175 L CA 0.388 55.246 54.840 0.030 0.000 0.816 175 L CB 1.063 43.142 42.059 0.034 0.000 1.236 175 L HN 0.835 nan 8.230 nan 0.000 0.419 176 D N 3.773 124.190 120.400 0.028 0.000 4.161 176 D HA -0.164 4.476 4.640 0.000 0.000 0.246 176 D C -1.327 174.996 176.300 0.038 0.000 1.064 176 D CA 0.665 54.685 54.000 0.034 0.000 1.187 176 D CB -0.349 40.483 40.800 0.054 0.000 0.871 176 D HN 0.533 nan 8.370 nan 0.000 0.413 177 L N 2.654 123.893 121.223 0.028 0.000 2.371 177 L HA 0.353 4.693 4.340 0.000 0.000 0.272 177 L C 1.558 178.452 176.870 0.040 0.000 1.124 177 L CA -0.605 54.255 54.840 0.033 0.000 0.816 177 L CB 0.610 42.683 42.059 0.023 0.000 1.129 177 L HN 0.356 nan 8.230 nan 0.000 0.448 178 N N 0.911 119.641 118.700 0.049 0.000 2.326 178 N HA -0.061 4.679 4.740 0.000 0.000 0.239 178 N C 0.974 176.515 175.510 0.050 0.000 1.301 178 N CA -0.242 52.841 53.050 0.055 0.000 0.909 178 N CB 0.964 39.491 38.487 0.067 0.000 1.156 178 N HN 0.633 nan 8.380 nan 0.000 0.462 179 E N 0.039 120.270 120.200 0.051 0.000 2.077 179 E HA -0.206 4.144 4.350 0.000 0.000 0.193 179 E C 1.092 177.731 176.600 0.064 0.000 0.989 179 E CA 1.380 57.804 56.400 0.040 0.000 0.800 179 E CB 0.050 29.771 29.700 0.036 0.000 0.746 179 E HN 0.603 nan 8.360 nan 0.000 0.452 180 T N 0.992 115.614 114.554 0.114 0.000 2.635 180 T HA -0.216 4.134 4.350 0.000 0.000 0.267 180 T C 1.619 176.463 174.700 0.240 0.000 1.040 180 T CA 1.864 64.096 62.100 0.219 0.000 1.156 180 T CB -0.318 68.660 68.868 0.184 0.000 0.863 180 T HN 0.303 nan 8.240 nan 0.000 0.430 181 E N 0.438 120.724 120.200 0.143 0.000 2.106 181 E HA -0.135 4.215 4.350 0.000 0.000 0.192 181 E C 2.193 178.844 176.600 0.086 0.000 0.984 181 E CA 0.876 57.349 56.400 0.122 0.000 0.806 181 E CB -0.105 29.643 29.700 0.080 0.000 0.750 181 E HN 0.341 nan 8.360 nan 0.000 0.458 182 D N 0.626 121.052 120.400 0.043 0.000 2.097 182 D HA -0.184 4.456 4.640 0.000 0.000 0.195 182 D C 1.954 178.221 176.300 -0.055 0.000 0.989 182 D CA 1.088 55.085 54.000 -0.005 0.000 0.827 182 D CB -0.022 40.767 40.800 -0.018 0.000 0.966 182 D HN 0.104 nan 8.370 nan 0.000 0.456 183 M N -1.487 118.048 119.600 -0.108 0.000 2.159 183 M HA -0.136 4.344 4.480 0.000 0.000 0.263 183 M C 1.157 177.177 176.300 -0.466 0.000 1.063 183 M CA 1.639 56.725 55.300 -0.357 0.000 1.110 183 M CB -0.010 32.282 32.600 -0.512 0.000 1.374 183 M HN 0.091 nan 8.290 nan 0.000 0.411 184 W N -0.672 120.631 121.300 0.005 0.000 2.998 184 W HA 0.375 5.035 4.660 0.000 0.000 0.336 184 W C 1.073 177.596 176.519 0.006 0.000 1.112 184 W CA -0.402 56.946 57.345 0.005 0.000 1.682 184 W CB -0.252 29.212 29.460 0.006 0.000 1.065 184 W HN 0.107 nan 8.180 nan 0.000 0.570 185 G N 0.790 109.694 108.800 0.174 0.000 2.606 185 G HA2 0.106 4.066 3.960 0.000 0.000 0.252 185 G HA3 0.106 4.066 3.960 0.000 0.000 0.252 185 G C 0.327 175.273 174.900 0.077 0.000 1.206 185 G CA -0.200 44.968 45.100 0.112 0.000 0.861 185 G HN 0.106 nan 8.290 nan 0.000 0.561 186 E N -0.282 119.956 120.200 0.064 0.000 2.216 186 E HA 0.309 4.659 4.350 0.000 0.000 0.192 186 E C 1.092 177.712 176.600 0.032 0.000 0.988 186 E CA 1.146 57.575 56.400 0.048 0.000 0.834 186 E CB 0.322 30.051 29.700 0.048 0.000 0.772 186 E HN 0.594 nan 8.360 nan 0.000 0.479 187 A N 0.282 123.120 122.820 0.031 0.000 2.572 187 A HA 0.589 4.909 4.320 0.000 0.000 0.295 187 A C -1.730 175.859 177.584 0.009 0.000 1.072 187 A CA -0.727 51.323 52.037 0.021 0.000 0.691 187 A CB 1.664 20.685 19.000 0.035 0.000 1.291 187 A HN -0.041 nan 8.150 nan 0.000 0.404 188 D N 1.102 121.497 120.400 -0.009 0.000 2.616 188 D HA 0.431 5.071 4.640 0.000 0.000 0.238 188 D C -1.202 175.064 176.300 -0.056 0.000 1.354 188 D CA 0.029 54.012 54.000 -0.028 0.000 0.970 188 D CB 1.092 41.872 40.800 -0.033 0.000 1.369 188 D HN 0.491 nan 8.370 nan 0.000 0.585 189 M N 5.645 125.196 119.600 -0.082 0.000 1.998 189 M HA 0.368 4.848 4.480 0.000 0.000 0.289 189 M C -2.744 173.414 176.300 -0.237 0.000 0.886 189 M CA -1.764 53.438 55.300 -0.163 0.000 0.853 189 M CB 1.770 34.288 32.600 -0.138 0.000 1.462 189 M HN 0.046 nan 8.290 nan 0.000 0.375 190 P HA 0.241 nan 4.420 nan 0.000 0.271 190 P C -1.096 175.999 177.300 -0.342 0.000 1.226 190 P CA 0.337 63.306 63.100 -0.220 0.000 0.765 190 P CB 0.568 32.171 31.700 -0.162 0.000 0.835 191 I N 2.497 122.898 120.570 -0.281 0.000 2.545 191 I HA 0.645 4.816 4.170 0.000 0.000 0.292 191 I C -0.211 175.851 176.117 -0.091 0.000 1.040 191 I CA -0.899 60.241 61.300 -0.267 0.000 1.068 191 I CB 2.324 40.175 38.000 -0.249 0.000 1.251 191 I HN 0.290 nan 8.210 nan 0.000 0.424 192 A N 7.639 130.442 122.820 -0.028 0.000 2.393 192 A HA 0.965 5.286 4.320 0.000 0.000 0.306 192 A C -0.736 176.864 177.584 0.026 0.000 1.050 192 A CA -0.595 51.434 52.037 -0.012 0.000 0.724 192 A CB 1.637 20.616 19.000 -0.034 0.000 1.248 192 A HN 0.707 nan 8.150 nan 0.000 0.424 193 M N 1.539 121.138 119.600 -0.002 0.000 2.691 193 M HA 0.529 5.009 4.480 0.000 0.000 0.293 193 M C -0.789 175.474 176.300 -0.062 0.000 1.259 193 M CA -0.515 54.777 55.300 -0.014 0.000 0.827 193 M CB 2.078 34.661 32.600 -0.028 0.000 1.753 193 M HN 0.583 nan 8.290 nan 0.000 0.465 194 M N 1.852 121.410 119.600 -0.070 0.000 2.365 194 M HA 0.241 4.721 4.480 0.000 0.000 0.350 194 M C -1.980 174.190 176.300 -0.216 0.000 1.274 194 M CA -1.571 53.662 55.300 -0.112 0.000 1.252 194 M CB 0.388 32.961 32.600 -0.045 0.000 1.297 194 M HN 0.279 nan 8.290 nan 0.000 0.438 195 P HA -0.093 nan 4.420 nan 0.000 0.216 195 P C 1.115 178.178 177.300 -0.394 0.000 1.150 195 P CA 1.253 64.035 63.100 -0.530 0.000 0.837 195 P CB 0.290 31.353 31.700 -1.062 0.000 0.786 196 S N -0.981 114.496 115.700 -0.371 0.000 2.402 196 S HA -0.010 4.460 4.470 0.000 0.000 0.229 196 S C 1.567 176.126 174.600 -0.068 0.000 1.021 196 S CA 0.943 59.078 58.200 -0.109 0.000 0.974 196 S CB -0.767 62.458 63.200 0.042 0.000 0.800 196 S HN 0.135 nan 8.310 nan 0.000 0.484 197 L N 0.804 121.981 121.223 -0.078 0.000 2.567 197 L HA 0.241 4.581 4.340 0.000 0.000 0.225 197 L C -0.054 176.787 176.870 -0.049 0.000 1.119 197 L CA -0.034 54.779 54.840 -0.044 0.000 0.871 197 L CB -0.561 41.481 42.059 -0.028 0.000 1.036 197 L HN 0.258 nan 8.230 nan 0.000 0.459 198 N N 0.577 119.232 118.700 -0.075 0.000 2.716 198 N HA -0.192 4.548 4.740 0.000 0.000 0.250 198 N C -0.405 175.089 175.510 -0.026 0.000 1.033 198 N CA 0.234 53.246 53.050 -0.063 0.000 0.727 198 N CB -0.553 37.898 38.487 -0.060 0.000 0.950 198 N HN 0.313 nan 8.380 nan 0.000 0.541 199 Q N 0.570 120.357 119.800 -0.022 0.000 2.325 199 Q HA 0.389 4.729 4.340 0.000 0.000 0.262 199 Q C -0.294 175.725 176.000 0.032 0.000 0.968 199 Q CA -0.527 55.281 55.803 0.008 0.000 0.877 199 Q CB 2.094 30.832 28.738 -0.000 0.000 1.253 199 Q HN 0.084 nan 8.270 nan 0.000 0.448 200 V N 2.485 122.445 119.914 0.077 0.000 2.530 200 V HA 0.130 4.250 4.120 0.000 0.000 0.282 200 V C 1.100 177.247 176.094 0.089 0.000 1.048 200 V CA 0.314 62.691 62.300 0.127 0.000 0.997 200 V CB 1.326 33.285 31.823 0.226 0.000 0.987 200 V HN 0.851 nan 8.190 nan 0.000 0.477 201 T N 4.125 118.726 114.554 0.078 0.000 3.056 201 T HA 0.317 4.667 4.350 0.000 0.000 0.241 201 T C 0.133 174.863 174.700 0.049 0.000 1.006 201 T CA 0.289 62.417 62.100 0.046 0.000 1.115 201 T CB 0.136 69.017 68.868 0.021 0.000 0.939 201 T HN 0.393 nan 8.240 nan 0.000 0.462 202 L N 0.983 122.241 121.223 0.060 0.000 2.386 202 L HA 0.702 5.042 4.340 0.000 0.000 0.271 202 L C -2.029 174.907 176.870 0.110 0.000 0.993 202 L CA -1.038 53.831 54.840 0.049 0.000 0.819 202 L CB 2.215 44.262 42.059 -0.019 0.000 1.294 202 L HN 0.167 nan 8.230 nan 0.000 0.414 203 F N 3.753 123.678 119.950 -0.041 0.000 2.787 203 F HA 0.467 4.994 4.527 0.000 0.000 0.340 203 F C -0.960 174.805 175.800 -0.059 0.000 1.232 203 F CA -0.134 57.835 58.000 -0.052 0.000 1.051 203 F CB 1.523 40.487 39.000 -0.060 0.000 1.330 203 F HN 0.474 nan 8.300 nan 0.000 0.522 204 Q N 4.701 124.430 119.800 -0.119 0.000 2.421 204 Q HA 0.690 5.030 4.340 0.000 0.000 0.280 204 Q C -2.034 173.905 176.000 -0.101 0.000 1.085 204 Q CA -1.282 54.503 55.803 -0.030 0.000 0.807 204 Q CB 3.533 32.233 28.738 -0.064 0.000 1.405 204 Q HN 0.606 nan 8.270 nan 0.000 0.419 205 L N 2.169 123.386 121.223 -0.010 0.000 2.439 205 L HA 0.516 4.856 4.340 0.000 0.000 0.270 205 L C -1.855 175.003 176.870 -0.020 0.000 0.972 205 L CA -0.180 54.649 54.840 -0.018 0.000 0.836 205 L CB 1.716 43.798 42.059 0.039 0.000 1.255 205 L HN 0.744 nan 8.230 nan 0.000 0.404 206 N N 3.702 122.383 118.700 -0.031 0.000 2.362 206 N HA 0.945 5.685 4.740 0.000 0.000 0.298 206 N C 0.121 175.620 175.510 -0.019 0.000 1.048 206 N CA 0.009 53.042 53.050 -0.028 0.000 0.858 206 N CB 2.182 40.646 38.487 -0.037 0.000 1.218 206 N HN 1.026 nan 8.380 nan 0.000 0.488 207 G N 0.027 108.818 108.800 -0.014 0.000 2.358 207 G HA2 0.125 4.085 3.960 0.000 0.000 0.198 207 G HA3 0.125 4.085 3.960 0.000 0.000 0.198 207 G C -1.221 173.680 174.900 0.001 0.000 1.220 207 G CA -0.292 44.806 45.100 -0.004 0.000 1.187 207 G HN 0.936 nan 8.290 nan 0.000 0.544 208 S N -0.488 115.220 115.700 0.013 0.000 2.543 208 S HA 0.791 5.261 4.470 0.000 0.000 0.271 208 S C -0.621 173.999 174.600 0.033 0.000 1.148 208 S CA -0.253 57.956 58.200 0.016 0.000 0.914 208 S CB 0.967 64.175 63.200 0.015 0.000 1.096 208 S HN 0.765 nan 8.310 nan 0.000 0.471 209 M N 2.535 122.157 119.600 0.037 0.000 2.465 209 M HA 0.303 4.783 4.480 0.000 0.000 0.284 209 M C -0.464 175.872 176.300 0.060 0.000 1.212 209 M CA -0.678 54.662 55.300 0.066 0.000 0.910 209 M CB 2.511 35.181 32.600 0.118 0.000 1.725 209 M HN 0.746 nan 8.290 nan 0.000 0.477 210 T N -1.731 112.867 114.554 0.074 0.000 2.904 210 T HA 0.366 4.716 4.350 0.000 0.000 0.290 210 T C -2.247 172.525 174.700 0.120 0.000 1.018 210 T CA -1.439 60.703 62.100 0.070 0.000 1.075 210 T CB 0.817 69.722 68.868 0.061 0.000 0.986 210 T HN 0.331 nan 8.240 nan 0.000 0.523 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C 1.092 178.544 177.300 0.253 0.000 1.154 211 P CA 1.099 64.312 63.100 0.189 0.000 0.865 211 P CB 0.015 31.784 31.700 0.114 0.000 0.789 212 D N -0.542 119.948 120.400 0.151 0.000 2.092 212 D HA -0.168 4.472 4.640 0.000 0.000 0.193 212 D C 1.930 178.299 176.300 0.115 0.000 0.994 212 D CA 1.205 55.274 54.000 0.115 0.000 0.828 212 D CB -0.575 40.270 40.800 0.075 0.000 0.963 212 D HN 0.313 nan 8.370 nan 0.000 0.450 213 E N -0.401 119.873 120.200 0.122 0.000 2.085 213 E HA -0.177 4.173 4.350 0.000 0.000 0.194 213 E C 1.968 178.658 176.600 0.150 0.000 0.994 213 E CA 0.536 57.004 56.400 0.113 0.000 0.801 213 E CB -0.248 29.514 29.700 0.103 0.000 0.743 213 E HN 0.268 nan 8.360 nan 0.000 0.453 214 F N 1.810 121.799 119.950 0.064 0.000 2.095 214 F HA -0.211 4.316 4.527 0.000 0.000 0.298 214 F C 2.225 178.114 175.800 0.147 0.000 1.104 214 F CA 1.664 59.713 58.000 0.082 0.000 1.232 214 F CB -0.110 38.925 39.000 0.057 0.000 0.987 214 F HN -0.225 nan 8.300 nan 0.000 0.475 215 R N -0.106 120.311 120.500 -0.139 0.000 2.075 215 R HA -0.145 4.195 4.340 0.000 0.000 0.232 215 R C 2.390 178.652 176.300 -0.063 0.000 1.126 215 R CA 1.837 57.831 56.100 -0.176 0.000 0.963 215 R CB -0.368 29.931 30.300 -0.003 0.000 0.858 215 R HN 0.473 nan 8.270 nan 0.000 0.435 216 Q N -0.495 119.299 119.800 -0.009 0.000 2.050 216 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 216 Q C 2.164 178.171 176.000 0.012 0.000 0.980 216 Q CA 1.686 57.492 55.803 0.004 0.000 0.840 216 Q CB -0.135 28.617 28.738 0.022 0.000 0.898 216 Q HN 0.363 nan 8.270 nan 0.000 0.424 217 A N 0.643 123.478 122.820 0.024 0.000 1.902 217 A HA -0.200 4.120 4.320 0.000 0.000 0.217 217 A C 1.876 179.508 177.584 0.079 0.000 1.181 217 A CA 1.081 53.142 52.037 0.040 0.000 0.623 217 A CB -0.772 18.257 19.000 0.049 0.000 0.818 217 A HN 0.414 nan 8.150 nan 0.000 0.443 218 F N 1.619 121.466 119.950 -0.171 0.000 2.091 218 F HA -0.190 4.337 4.527 0.000 0.000 0.299 218 F C 1.789 177.527 175.800 -0.103 0.000 1.103 218 F CA 1.848 59.748 58.000 -0.166 0.000 1.228 218 F CB -0.732 38.054 39.000 -0.358 0.000 0.984 218 F HN 0.287 nan 8.300 nan 0.000 0.477 219 D N 0.091 120.461 120.400 -0.049 0.000 2.123 219 D HA -0.184 4.456 4.640 0.000 0.000 0.196 219 D C 2.351 178.615 176.300 -0.060 0.000 0.992 219 D CA 1.144 55.070 54.000 -0.123 0.000 0.833 219 D CB -0.631 40.115 40.800 -0.091 0.000 0.954 219 D HN 0.291 nan 8.370 nan 0.000 0.455 220 L N 0.811 122.028 121.223 -0.011 0.000 2.093 220 L HA -0.027 4.313 4.340 0.000 0.000 0.208 220 L C 2.144 179.020 176.870 0.010 0.000 1.085 220 L CA 1.462 56.303 54.840 0.003 0.000 0.755 220 L CB -0.707 41.361 42.059 0.015 0.000 0.904 220 L HN -0.040 nan 8.230 nan 0.000 0.435 221 A N -1.233 121.606 122.820 0.033 0.000 1.940 221 A HA -0.161 4.159 4.320 0.000 0.000 0.219 221 A C 2.260 179.852 177.584 0.015 0.000 1.176 221 A CA 1.972 54.032 52.037 0.038 0.000 0.631 221 A CB -1.048 18.004 19.000 0.087 0.000 0.814 221 A HN 0.291 nan 8.150 nan 0.000 0.446 222 V N 0.446 120.349 119.914 -0.017 0.000 2.295 222 V HA -0.294 3.826 4.120 0.000 0.000 0.246 222 V C 2.447 178.517 176.094 -0.040 0.000 1.049 222 V CA 2.358 64.623 62.300 -0.058 0.000 1.024 222 V CB -0.704 31.036 31.823 -0.140 0.000 0.648 222 V HN 0.568 nan 8.190 nan 0.000 0.447 223 K N 0.360 120.742 120.400 -0.031 0.000 2.057 223 K HA -0.100 4.220 4.320 0.000 0.000 0.207 223 K C 2.299 178.898 176.600 -0.002 0.000 1.049 223 K CA 1.508 57.786 56.287 -0.015 0.000 0.931 223 K CB -0.680 31.815 32.500 -0.008 0.000 0.714 223 K HN 0.547 nan 8.250 nan 0.000 0.440 224 G N 1.883 110.685 108.800 0.004 0.000 2.421 224 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 224 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 224 G C 1.571 176.472 174.900 0.001 0.000 1.171 224 G CA 0.614 45.720 45.100 0.009 0.000 0.775 224 G HN 0.122 nan 8.290 nan 0.000 0.543 225 I N 1.084 121.654 120.570 -0.000 0.000 2.208 225 I HA -0.201 3.969 4.170 0.000 0.000 0.245 225 I C 2.489 178.619 176.117 0.021 0.000 1.097 225 I CA 0.886 62.187 61.300 0.001 0.000 1.363 225 I CB -0.146 37.842 38.000 -0.019 0.000 1.051 225 I HN 0.081 nan 8.210 nan 0.000 0.413 226 N N 0.719 119.424 118.700 0.009 0.000 2.166 226 N HA -0.129 4.611 4.740 0.000 0.000 0.186 226 N C 1.864 177.414 175.510 0.067 0.000 1.019 226 N CA 1.399 54.478 53.050 0.048 0.000 0.856 226 N CB -0.229 38.269 38.487 0.019 0.000 0.993 226 N HN 0.387 nan 8.380 nan 0.000 0.426 227 I N 0.707 121.278 120.570 0.001 0.000 2.233 227 I HA -0.169 4.001 4.170 0.000 0.000 0.243 227 I C 1.983 178.019 176.117 -0.135 0.000 1.093 227 I CA 0.708 61.962 61.300 -0.078 0.000 1.380 227 I CB -0.164 37.768 38.000 -0.114 0.000 1.067 227 I HN -0.007 nan 8.210 nan 0.000 0.413 228 I N -0.128 120.395 120.570 -0.078 0.000 2.208 228 I HA -0.358 3.812 4.170 0.000 0.000 0.245 228 I C 2.629 178.781 176.117 0.058 0.000 1.097 228 I CA 1.592 62.873 61.300 -0.031 0.000 1.363 228 I CB -0.522 37.514 38.000 0.061 0.000 1.051 228 I HN 0.207 nan 8.210 nan 0.000 0.413 229 Y N 2.368 122.643 120.300 -0.042 0.000 2.114 229 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 229 Y C 2.432 178.312 175.900 -0.033 0.000 1.165 229 Y CA 1.679 59.766 58.100 -0.022 0.000 1.148 229 Y CB -0.556 37.892 38.460 -0.021 0.000 0.972 229 Y HN 0.230 nan 8.280 nan 0.000 0.504 230 N N 0.261 118.909 118.700 -0.087 0.000 2.166 230 N HA -0.174 4.566 4.740 0.000 0.000 0.186 230 N C 1.976 177.385 175.510 -0.168 0.000 1.019 230 N CA 1.649 54.596 53.050 -0.172 0.000 0.856 230 N CB -0.512 37.923 38.487 -0.087 0.000 0.993 230 N HN 0.417 nan 8.380 nan 0.000 0.426 231 L N 1.371 122.501 121.223 -0.155 0.000 2.056 231 L HA -0.109 4.231 4.340 0.000 0.000 0.207 231 L C 2.206 179.000 176.870 -0.126 0.000 1.078 231 L CA 1.071 55.818 54.840 -0.156 0.000 0.749 231 L CB -0.377 41.550 42.059 -0.220 0.000 0.901 231 L HN 0.155 nan 8.230 nan 0.000 0.433 232 E N -0.112 120.036 120.200 -0.088 0.000 2.051 232 E HA -0.220 4.130 4.350 0.000 0.000 0.192 232 E C 2.371 178.904 176.600 -0.112 0.000 0.991 232 E CA 0.891 57.264 56.400 -0.045 0.000 0.799 232 E CB -0.094 29.632 29.700 0.044 0.000 0.748 232 E HN 0.341 nan 8.360 nan 0.000 0.449 233 R N 0.662 121.029 120.500 -0.222 0.000 2.091 233 R HA -0.182 4.158 4.340 0.000 0.000 0.238 233 R C 2.295 178.517 176.300 -0.130 0.000 1.136 233 R CA 1.378 57.344 56.100 -0.224 0.000 0.959 233 R CB -0.185 29.915 30.300 -0.333 0.000 0.856 233 R HN 0.091 nan 8.270 nan 0.000 0.437 234 E N 0.504 120.634 120.200 -0.116 0.000 2.106 234 E HA -0.074 4.276 4.350 0.000 0.000 0.192 234 E C 1.688 178.254 176.600 -0.057 0.000 0.984 234 E CA 1.427 57.782 56.400 -0.074 0.000 0.806 234 E CB -0.158 29.502 29.700 -0.065 0.000 0.750 234 E HN 0.302 nan 8.360 nan 0.000 0.458 235 A N 0.199 122.976 122.820 -0.071 0.000 1.978 235 A HA -0.144 4.176 4.320 0.000 0.000 0.220 235 A C 2.075 179.642 177.584 -0.028 0.000 1.170 235 A CA 1.275 53.277 52.037 -0.058 0.000 0.636 235 A CB -0.596 18.354 19.000 -0.084 0.000 0.810 235 A HN 0.340 nan 8.150 nan 0.000 0.448 236 L N -0.606 120.597 121.223 -0.034 0.000 2.093 236 L HA -0.099 4.241 4.340 0.000 0.000 0.208 236 L C 2.307 179.169 176.870 -0.013 0.000 1.085 236 L CA 2.060 56.887 54.840 -0.021 0.000 0.755 236 L CB -0.434 41.606 42.059 -0.033 0.000 0.904 236 L HN 0.340 nan 8.230 nan 0.000 0.435 237 K N -1.410 118.979 120.400 -0.018 0.000 2.098 237 K HA 0.005 4.326 4.320 0.000 0.000 0.203 237 K C 1.938 178.540 176.600 0.004 0.000 1.051 237 K CA 1.343 57.624 56.287 -0.009 0.000 0.957 237 K CB -0.074 32.417 32.500 -0.015 0.000 0.738 237 K HN 0.374 nan 8.250 nan 0.000 0.447 238 S N -0.269 115.437 115.700 0.011 0.000 2.524 238 S HA 0.191 4.661 4.470 0.000 0.000 0.215 238 S C 0.559 175.195 174.600 0.061 0.000 0.986 238 S CA -0.036 58.185 58.200 0.034 0.000 0.911 238 S CB 0.383 63.609 63.200 0.044 0.000 0.805 238 S HN 0.100 nan 8.310 nan 0.000 0.501 239 K N -1.075 119.354 120.400 0.048 0.000 3.572 239 K HA -0.201 4.119 4.320 0.000 0.000 0.306 239 K C -0.656 176.026 176.600 0.137 0.000 1.286 239 K CA 1.658 57.985 56.287 0.068 0.000 1.010 239 K CB -1.916 30.622 32.500 0.062 0.000 1.268 239 K HN 0.740 nan 8.250 nan 0.000 0.438 240 Y N -1.090 119.193 120.300 -0.028 0.000 2.399 240 Y HA 0.534 5.084 4.550 0.000 0.000 0.327 240 Y C -1.483 174.396 175.900 -0.035 0.000 1.111 240 Y CA -0.956 57.124 58.100 -0.033 0.000 1.047 240 Y CB 1.780 40.226 38.460 -0.023 0.000 1.259 240 Y HN -0.230 nan 8.280 nan 0.000 0.434 241 V N 5.874 125.459 119.914 -0.549 0.000 2.686 241 V HA 0.426 4.546 4.120 0.000 0.000 0.306 241 V C -1.085 174.727 176.094 -0.469 0.000 1.065 241 V CA -0.808 61.279 62.300 -0.354 0.000 0.894 241 V CB 2.093 33.787 31.823 -0.215 0.000 1.004 241 V HN 0.767 nan 8.190 nan 0.000 0.424 242 E N 3.547 123.610 120.200 -0.229 0.000 2.199 242 E HA 0.586 4.936 4.350 0.000 0.000 0.269 242 E C -1.702 174.928 176.600 0.049 0.000 0.899 242 E CA -0.588 55.744 56.400 -0.115 0.000 0.772 242 E CB 2.825 32.505 29.700 -0.034 0.000 1.155 242 E HN 0.525 nan 8.360 nan 0.000 0.408 243 F N 2.037 121.922 119.950 -0.108 0.000 2.612 243 F HA 0.430 4.957 4.527 0.000 0.000 0.332 243 F C -0.300 175.475 175.800 -0.042 0.000 1.167 243 F CA -0.580 57.380 58.000 -0.065 0.000 0.970 243 F CB 0.486 39.444 39.000 -0.069 0.000 1.234 243 F HN 0.376 nan 8.300 nan 0.000 0.453 244 K N 4.336 124.413 120.400 -0.538 0.000 2.258 244 K HA 0.312 4.632 4.320 0.000 0.000 0.264 244 K C 0.041 176.182 176.600 -0.765 0.000 1.007 244 K CA -0.330 55.681 56.287 -0.460 0.000 0.941 244 K CB 0.080 32.404 32.500 -0.294 0.000 0.966 244 K HN 0.801 nan 8.250 nan 0.000 0.480 245 E N 1.258 121.248 120.200 -0.350 0.000 2.442 245 E HA 0.156 4.506 4.350 0.000 0.000 0.262 245 E C 0.058 176.524 176.600 -0.223 0.000 1.004 245 E CA 0.528 56.810 56.400 -0.197 0.000 0.928 245 E CB 0.212 29.881 29.700 -0.050 0.000 0.937 245 E HN 0.731 nan 8.360 nan 0.000 0.446 246 E N 0.429 120.592 120.200 -0.062 0.000 2.429 246 E HA 0.436 4.786 4.350 0.000 0.000 0.280 246 E C -0.619 176.045 176.600 0.106 0.000 1.068 246 E CA -1.162 55.240 56.400 0.005 0.000 0.837 246 E CB 0.525 30.200 29.700 -0.042 0.000 1.357 246 E HN 0.428 nan 8.360 nan 0.000 0.455 247 G N 0.716 109.558 108.800 0.071 0.000 2.491 247 G HA2 0.348 4.308 3.960 0.000 0.000 0.242 247 G HA3 0.348 4.308 3.960 0.000 0.000 0.242 247 G C 0.192 175.143 174.900 0.086 0.000 1.266 247 G CA -0.408 44.733 45.100 0.069 0.000 0.844 247 G HN 0.286 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.956 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.847 31.823 0.040 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556