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 3gmw_1_C DATA FIRST_RESID 28 DATA SEQUENCE ETLVKVKDAE DQLGARVGYI ELDLNSGKIL ESFRPEERFP MMSTFKVLLc DATA SEQUENCE GAVLSRVDAG QEQLGRRIHY SQNDLVEYSP VTEKHLTDGM TVRELcSAAI DATA SEQUENCE TMSDNTAANL LLTTIGGPKE LTAFLHNMGD HVTRLDRWEP ELNEAIPNDE DATA SEQUENCE RDTTMPVAMA TTLRKLLTGE LLTLASRQQL IDWMEADKVA GPLLRSALPA DATA SEQUENCE GWFIADKSGA GERGSRGIIA ALGPDGKPSR IVVIYTTGSQ ATMDERNRQI DATA SEQUENCE AEIGASLIKH W 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.625 176.600 0.042 0.000 1.382 28 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 28 E CB 0.000 29.554 29.700 -0.243 0.000 0.812 29 T N 1.554 116.170 114.554 0.103 0.000 2.788 29 T HA -0.012 4.338 4.350 -0.001 0.000 0.268 29 T C 1.944 176.589 174.700 -0.092 0.000 1.044 29 T CA 1.292 63.411 62.100 0.033 0.000 1.139 29 T CB -0.203 68.718 68.868 0.089 0.000 0.867 29 T HN 0.170 nan 8.240 nan 0.000 0.454 30 L N 0.706 121.912 121.223 -0.028 0.000 2.291 30 L HA -0.022 4.317 4.340 -0.001 0.000 0.214 30 L C 2.516 179.291 176.870 -0.158 0.000 1.120 30 L CA 0.388 55.184 54.840 -0.073 0.000 0.799 30 L CB -0.623 41.457 42.059 0.035 0.000 0.925 30 L HN 0.151 nan 8.230 nan 0.000 0.446 31 V N 0.019 119.872 119.914 -0.102 0.000 2.233 31 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 31 V C 2.621 178.636 176.094 -0.132 0.000 1.050 31 V CA 1.897 64.137 62.300 -0.101 0.000 1.010 31 V CB -0.542 31.247 31.823 -0.056 0.000 0.637 31 V HN 0.339 nan 8.190 nan 0.000 0.444 32 K N 0.555 120.883 120.400 -0.120 0.000 2.020 32 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 32 K C 1.931 178.413 176.600 -0.196 0.000 1.050 32 K CA 2.018 58.225 56.287 -0.133 0.000 0.929 32 K CB -1.101 31.325 32.500 -0.123 0.000 0.714 32 K HN 0.288 nan 8.250 nan 0.000 0.443 33 V N 0.999 120.742 119.914 -0.284 0.000 2.231 33 V HA -0.357 3.762 4.120 -0.001 0.000 0.250 33 V C 2.229 178.088 176.094 -0.392 0.000 1.058 33 V CA 2.532 64.618 62.300 -0.357 0.000 1.022 33 V CB -0.521 31.036 31.823 -0.443 0.000 0.640 33 V HN 0.374 nan 8.190 nan 0.000 0.445 34 K N -0.087 120.022 120.400 -0.485 0.000 2.032 34 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 34 K C 2.027 178.521 176.600 -0.177 0.000 1.048 34 K CA 1.868 57.920 56.287 -0.390 0.000 0.927 34 K CB -0.482 31.839 32.500 -0.298 0.000 0.712 34 K HN 0.518 nan 8.250 nan 0.000 0.441 35 D N 0.671 120.986 120.400 -0.143 0.000 2.116 35 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 35 D C 1.736 177.996 176.300 -0.066 0.000 0.998 35 D CA 1.777 55.727 54.000 -0.084 0.000 0.836 35 D CB -0.163 40.592 40.800 -0.075 0.000 0.951 35 D HN 0.197 nan 8.370 nan 0.000 0.449 36 A N 0.485 123.255 122.820 -0.084 0.000 1.972 36 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 36 A C 2.129 179.702 177.584 -0.018 0.000 1.169 36 A CA 1.413 53.418 52.037 -0.054 0.000 0.635 36 A CB -0.518 18.439 19.000 -0.072 0.000 0.810 36 A HN 0.328 nan 8.150 nan 0.000 0.446 37 E N 0.334 120.527 120.200 -0.012 0.000 2.058 37 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 37 E C 1.350 177.976 176.600 0.043 0.000 0.997 37 E CA 1.532 57.962 56.400 0.051 0.000 0.801 37 E CB -0.277 29.478 29.700 0.091 0.000 0.746 37 E HN 0.682 nan 8.360 nan 0.000 0.450 38 D N 0.609 121.021 120.400 0.019 0.000 2.091 38 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 38 D C 2.059 178.367 176.300 0.013 0.000 0.980 38 D CA 0.664 54.675 54.000 0.018 0.000 0.831 38 D CB -0.300 40.505 40.800 0.007 0.000 0.987 38 D HN 0.123 nan 8.370 nan 0.000 0.460 39 Q N 0.871 120.672 119.800 0.001 0.000 1.991 39 Q HA -0.190 4.149 4.340 -0.001 0.000 0.213 39 Q C 2.702 178.708 176.000 0.010 0.000 1.022 39 Q CA 1.255 57.057 55.803 -0.001 0.000 0.877 39 Q CB -0.929 27.802 28.738 -0.012 0.000 0.970 39 Q HN 0.385 nan 8.270 nan 0.000 0.414 40 L N -0.442 120.791 121.223 0.017 0.000 2.275 40 L HA -0.003 4.336 4.340 -0.001 0.000 0.215 40 L C 1.353 178.247 176.870 0.039 0.000 1.119 40 L CA 0.564 55.422 54.840 0.029 0.000 0.790 40 L CB -0.715 41.367 42.059 0.039 0.000 0.919 40 L HN 0.503 nan 8.230 nan 0.000 0.443 41 G N 0.534 109.358 108.800 0.041 0.000 2.356 41 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.296 41 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.296 41 G C 0.093 175.030 174.900 0.062 0.000 1.022 41 G CA 0.388 45.516 45.100 0.047 0.000 0.961 41 G HN 0.618 nan 8.290 nan 0.000 0.510 42 A N -0.904 121.966 122.820 0.083 0.000 2.515 42 A HA 0.873 5.192 4.320 -0.001 0.000 0.296 42 A C 0.291 177.970 177.584 0.159 0.000 1.094 42 A CA -0.548 51.555 52.037 0.110 0.000 0.718 42 A CB 1.026 20.094 19.000 0.114 0.000 1.307 42 A HN 0.573 nan 8.150 nan 0.000 0.408 43 R N 0.104 120.720 120.500 0.193 0.000 2.538 43 R HA 0.375 4.714 4.340 -0.001 0.000 0.282 43 R C -0.982 175.570 176.300 0.420 0.000 1.009 43 R CA 0.514 56.791 56.100 0.293 0.000 1.063 43 R CB 0.137 30.585 30.300 0.246 0.000 0.945 43 R HN 0.486 nan 8.270 nan 0.000 0.414 44 V N 2.358 122.529 119.914 0.428 0.000 2.789 44 V HA 0.676 4.796 4.120 -0.001 0.000 0.311 44 V C 0.263 176.590 176.094 0.388 0.000 1.073 44 V CA -0.849 61.636 62.300 0.309 0.000 0.921 44 V CB 2.156 34.123 31.823 0.239 0.000 1.009 44 V HN 0.931 nan 8.190 nan 0.000 0.426 45 G N 1.901 110.715 108.800 0.024 0.000 2.638 45 G HA2 0.680 4.639 3.960 -0.001 0.000 0.302 45 G HA3 0.680 4.639 3.960 -0.001 0.000 0.302 45 G C -2.211 172.778 174.900 0.148 0.000 1.365 45 G CA -0.589 44.579 45.100 0.114 0.000 0.987 45 G HN 0.790 nan 8.290 nan 0.000 0.495 46 Y N 1.590 121.960 120.300 0.117 0.000 2.482 46 Y HA 0.749 5.298 4.550 -0.002 0.000 0.334 46 Y C -1.727 174.232 175.900 0.098 0.000 1.091 46 Y CA -1.512 56.635 58.100 0.079 0.000 1.027 46 Y CB 1.756 40.284 38.460 0.114 0.000 1.306 46 Y HN 0.713 nan 8.280 nan 0.000 0.446 47 I N 4.879 125.170 120.570 -0.466 0.000 2.752 47 I HA 0.451 4.621 4.170 -0.001 0.000 0.295 47 I C -1.901 173.838 176.117 -0.631 0.000 1.219 47 I CA -0.520 60.439 61.300 -0.569 0.000 1.030 47 I CB 2.103 39.985 38.000 -0.198 0.000 1.259 47 I HN 0.828 nan 8.210 nan 0.000 0.423 48 E N 7.518 127.383 120.200 -0.558 0.000 2.216 48 E HA 0.526 4.876 4.350 -0.001 0.000 0.260 48 E C -1.977 174.518 176.600 -0.175 0.000 0.880 48 E CA -0.778 55.454 56.400 -0.280 0.000 0.765 48 E CB 1.630 31.210 29.700 -0.200 0.000 1.174 48 E HN 0.534 nan 8.360 nan 0.000 0.417 49 L N 1.479 122.635 121.223 -0.112 0.000 2.346 49 L HA 0.628 4.967 4.340 -0.001 0.000 0.274 49 L C -0.343 176.475 176.870 -0.087 0.000 1.007 49 L CA -0.933 53.851 54.840 -0.093 0.000 0.818 49 L CB 1.549 43.568 42.059 -0.067 0.000 1.284 49 L HN 0.332 nan 8.230 nan 0.000 0.424 50 D N 1.107 121.448 120.400 -0.098 0.000 2.417 50 D HA 0.101 4.740 4.640 -0.001 0.000 0.250 50 D C 0.839 177.104 176.300 -0.057 0.000 1.166 50 D CA 0.043 53.985 54.000 -0.096 0.000 0.881 50 D CB 1.120 41.860 40.800 -0.101 0.000 1.164 50 D HN 0.743 nan 8.370 nan 0.000 0.467 51 L N 4.862 126.061 121.223 -0.041 0.000 2.093 51 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 51 L C 1.718 178.569 176.870 -0.031 0.000 1.085 51 L CA 1.490 56.316 54.840 -0.023 0.000 0.755 51 L CB -0.586 41.468 42.059 -0.009 0.000 0.904 51 L HN 0.549 nan 8.230 nan 0.000 0.435 52 N N -0.362 118.314 118.700 -0.039 0.000 1.997 52 N HA -0.219 4.520 4.740 -0.001 0.000 0.198 52 N C 1.830 177.318 175.510 -0.038 0.000 1.063 52 N CA 2.408 55.434 53.050 -0.040 0.000 0.860 52 N CB -0.190 38.271 38.487 -0.044 0.000 1.063 52 N HN 0.582 nan 8.380 nan 0.000 0.424 53 S N -1.157 114.517 115.700 -0.042 0.000 2.470 53 S HA 0.178 4.647 4.470 -0.001 0.000 0.225 53 S C 1.518 176.095 174.600 -0.039 0.000 1.006 53 S CA 1.013 59.189 58.200 -0.040 0.000 0.934 53 S CB 0.371 63.546 63.200 -0.043 0.000 0.778 53 S HN 0.623 nan 8.310 nan 0.000 0.517 54 G N 1.246 110.021 108.800 -0.041 0.000 2.176 54 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.253 54 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.253 54 G C -0.031 174.841 174.900 -0.046 0.000 0.979 54 G CA 0.178 45.254 45.100 -0.040 0.000 0.641 54 G HN 0.579 nan 8.290 nan 0.000 0.530 55 K N 0.650 121.019 120.400 -0.051 0.000 2.412 55 K HA 0.390 4.709 4.320 -0.001 0.000 0.281 55 K C 0.909 177.469 176.600 -0.066 0.000 1.027 55 K CA -0.159 56.095 56.287 -0.055 0.000 0.989 55 K CB 0.752 33.218 32.500 -0.056 0.000 0.935 55 K HN 0.354 nan 8.250 nan 0.000 0.475 56 I N 4.759 125.292 120.570 -0.062 0.000 2.556 56 I HA -0.092 4.077 4.170 -0.001 0.000 0.284 56 I C 1.329 177.400 176.117 -0.077 0.000 1.114 56 I CA 0.045 61.301 61.300 -0.074 0.000 1.418 56 I CB 0.493 38.456 38.000 -0.062 0.000 1.394 56 I HN 0.571 nan 8.210 nan 0.000 0.552 57 L N 5.386 126.550 121.223 -0.099 0.000 2.298 57 L HA 0.170 4.509 4.340 -0.001 0.000 0.209 57 L C 0.403 177.239 176.870 -0.057 0.000 1.084 57 L CA 0.588 55.375 54.840 -0.089 0.000 0.816 57 L CB -0.030 41.954 42.059 -0.125 0.000 0.967 57 L HN 0.738 nan 8.230 nan 0.000 0.460 58 E N -1.141 119.012 120.200 -0.078 0.000 2.392 58 E HA 0.485 4.835 4.350 -0.001 0.000 0.281 58 E C -1.196 175.342 176.600 -0.105 0.000 1.088 58 E CA -0.780 55.607 56.400 -0.023 0.000 0.850 58 E CB 1.552 31.298 29.700 0.077 0.000 1.267 58 E HN -0.048 nan 8.360 nan 0.000 0.438 59 S N 0.536 116.250 115.700 0.023 0.000 2.587 59 S HA 0.765 5.234 4.470 -0.001 0.000 0.269 59 S C -1.739 173.024 174.600 0.272 0.000 1.154 59 S CA -0.982 57.235 58.200 0.029 0.000 0.824 59 S CB 1.626 64.814 63.200 -0.020 0.000 1.118 59 S HN 0.770 nan 8.310 nan 0.000 0.462 60 F N 2.202 122.227 119.950 0.125 0.000 2.787 60 F HA 0.581 5.107 4.527 -0.003 0.000 0.340 60 F C 0.026 175.926 175.800 0.166 0.000 1.232 60 F CA -0.320 57.776 58.000 0.161 0.000 1.051 60 F CB 1.274 40.404 39.000 0.216 0.000 1.330 60 F HN 0.783 nan 8.300 nan 0.000 0.522 61 R N 4.082 124.343 120.500 -0.398 0.000 3.333 61 R HA -0.153 4.187 4.340 -0.001 0.000 0.256 61 R C -2.135 174.200 176.300 0.059 0.000 1.010 61 R CA 0.761 56.745 56.100 -0.192 0.000 0.680 61 R CB -2.112 28.073 30.300 -0.193 0.000 1.102 61 R HN 0.578 nan 8.270 nan 0.000 0.440 62 P HA -0.132 nan 4.420 nan 0.000 0.222 62 P C 0.200 177.555 177.300 0.091 0.000 1.147 62 P CA 1.160 64.308 63.100 0.080 0.000 0.790 62 P CB 0.288 32.005 31.700 0.028 0.000 0.780 63 E N -0.422 119.809 120.200 0.053 0.000 2.585 63 E HA 0.162 4.512 4.350 -0.001 0.000 0.206 63 E C 0.097 176.706 176.600 0.015 0.000 1.007 63 E CA -0.223 56.199 56.400 0.036 0.000 1.028 63 E CB 0.348 30.051 29.700 0.005 0.000 1.087 63 E HN 0.429 nan 8.360 nan 0.000 0.455 64 E N 1.195 121.422 120.200 0.044 0.000 2.283 64 E HA 0.345 4.695 4.350 -0.001 0.000 0.267 64 E C -0.046 176.486 176.600 -0.112 0.000 1.045 64 E CA -0.502 55.843 56.400 -0.092 0.000 0.884 64 E CB 1.350 30.939 29.700 -0.185 0.000 1.106 64 E HN 0.004 nan 8.360 nan 0.000 0.408 65 R N 0.930 121.255 120.500 -0.292 0.000 2.536 65 R HA 0.556 4.895 4.340 -0.001 0.000 0.279 65 R C -0.850 175.144 176.300 -0.509 0.000 1.001 65 R CA -0.354 55.610 56.100 -0.226 0.000 1.027 65 R CB 0.794 30.996 30.300 -0.163 0.000 1.096 65 R HN 0.337 nan 8.270 nan 0.000 0.502 66 F N 0.466 120.312 119.950 -0.173 0.000 2.641 66 F HA 0.319 4.845 4.527 -0.002 0.000 0.308 66 F C -2.233 173.394 175.800 -0.290 0.000 1.105 66 F CA -2.464 55.411 58.000 -0.207 0.000 0.964 66 F CB 2.073 40.913 39.000 -0.268 0.000 1.294 66 F HN 0.267 nan 8.300 nan 0.000 0.442 67 P HA 0.177 nan 4.420 nan 0.000 0.265 67 P C 0.527 177.772 177.300 -0.092 0.000 1.193 67 P CA 0.248 63.331 63.100 -0.030 0.000 0.765 67 P CB 0.564 32.288 31.700 0.039 0.000 0.823 68 M N 2.093 121.657 119.600 -0.060 0.000 2.200 68 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 68 M C 1.062 177.494 176.300 0.220 0.000 1.066 68 M CA 1.478 56.818 55.300 0.066 0.000 1.127 68 M CB -0.489 32.192 32.600 0.135 0.000 1.379 68 M HN 0.440 nan 8.290 nan 0.000 0.420 69 M N -1.361 118.340 119.600 0.169 0.000 7.319 69 M HA -0.348 4.131 4.480 -0.001 0.000 0.104 69 M C 1.065 177.557 176.300 0.319 0.000 0.480 69 M CA 1.311 56.729 55.300 0.198 0.000 1.311 69 M CB -1.409 31.287 32.600 0.160 0.000 0.421 69 M HN 0.071 nan 8.290 nan 0.000 0.263 70 S N -0.180 115.643 115.700 0.206 0.000 2.547 70 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 70 S C 1.614 176.250 174.600 0.060 0.000 0.980 70 S CA 1.403 59.675 58.200 0.120 0.000 0.941 70 S CB -0.757 62.456 63.200 0.023 0.000 0.763 70 S HN 0.799 nan 8.310 nan 0.000 0.532 71 T N 0.540 115.193 114.554 0.165 0.000 2.962 71 T HA -0.122 4.227 4.350 -0.001 0.000 0.270 71 T C 1.565 176.350 174.700 0.141 0.000 1.088 71 T CA 0.892 63.081 62.100 0.149 0.000 1.127 71 T CB -0.823 68.198 68.868 0.255 0.000 0.883 71 T HN 0.572 nan 8.240 nan 0.000 0.493 72 F N 1.860 121.858 119.950 0.080 0.000 2.365 72 F HA 0.248 4.774 4.527 -0.002 0.000 0.300 72 F C 1.965 177.780 175.800 0.026 0.000 1.090 72 F CA 0.371 58.402 58.000 0.051 0.000 1.408 72 F CB -0.424 38.588 39.000 0.021 0.000 1.060 72 F HN 0.022 nan 8.300 nan 0.000 0.534 73 K N 0.873 120.721 120.400 -0.920 0.000 2.152 73 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 73 K C 2.014 178.392 176.600 -0.370 0.000 1.048 73 K CA 1.490 57.264 56.287 -0.856 0.000 0.933 73 K CB -0.379 31.754 32.500 -0.612 0.000 0.721 73 K HN 0.290 nan 8.250 nan 0.000 0.447 74 V N 1.539 121.348 119.914 -0.175 0.000 2.358 74 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 74 V C 2.087 178.187 176.094 0.010 0.000 1.047 74 V CA 1.496 63.776 62.300 -0.033 0.000 1.035 74 V CB -0.378 31.468 31.823 0.038 0.000 0.658 74 V HN 0.292 nan 8.190 nan 0.000 0.452 75 L N -0.726 120.520 121.223 0.038 0.000 2.056 75 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 75 L C 2.495 179.392 176.870 0.044 0.000 1.078 75 L CA 1.187 56.096 54.840 0.115 0.000 0.749 75 L CB -0.682 41.495 42.059 0.196 0.000 0.901 75 L HN 0.357 nan 8.230 nan 0.000 0.433 76 L N 0.048 121.267 121.223 -0.007 0.000 1.989 76 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 76 L C 2.508 179.309 176.870 -0.114 0.000 1.071 76 L CA 1.946 56.754 54.840 -0.054 0.000 0.749 76 L CB -0.734 41.258 42.059 -0.113 0.000 0.890 76 L HN 0.231 nan 8.230 nan 0.000 0.431 77 c N 0.188 118.721 118.600 -0.111 0.000 2.432 77 c HA 0.033 4.603 4.570 -0.001 0.000 0.280 77 c C 2.739 176.845 174.090 0.026 0.000 1.353 77 c CA 0.420 56.717 56.329 -0.054 0.000 1.766 77 c CB -1.953 40.510 42.510 -0.078 0.000 1.924 77 c HN 0.788 nan 8.230 nan 0.000 0.509 78 G N 0.501 109.304 108.800 0.005 0.000 2.408 78 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.217 78 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.217 78 G C 1.867 176.590 174.900 -0.295 0.000 1.150 78 G CA 0.940 46.030 45.100 -0.016 0.000 0.776 78 G HN 0.582 nan 8.290 nan 0.000 0.542 79 A N 0.257 122.720 122.820 -0.596 0.000 1.933 79 A HA 0.084 4.404 4.320 -0.001 0.000 0.218 79 A C 2.599 179.904 177.584 -0.466 0.000 1.175 79 A CA 1.746 53.112 52.037 -1.118 0.000 0.628 79 A CB -0.610 17.825 19.000 -0.941 0.000 0.814 79 A HN 0.245 nan 8.150 nan 0.000 0.444 80 V N 0.213 119.986 119.914 -0.235 0.000 2.287 80 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 80 V C 2.564 178.636 176.094 -0.037 0.000 1.053 80 V CA 2.150 64.392 62.300 -0.096 0.000 1.027 80 V CB -0.874 30.924 31.823 -0.041 0.000 0.646 80 V HN 0.585 nan 8.190 nan 0.000 0.447 81 L N -0.044 121.181 121.223 0.002 0.000 2.127 81 L HA -0.182 4.157 4.340 -0.001 0.000 0.211 81 L C 2.713 179.590 176.870 0.011 0.000 1.089 81 L CA 1.765 56.627 54.840 0.036 0.000 0.757 81 L CB -0.649 41.446 42.059 0.060 0.000 0.899 81 L HN 0.391 nan 8.230 nan 0.000 0.434 82 S N -0.013 115.669 115.700 -0.029 0.000 2.368 82 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 82 S C 2.141 176.759 174.600 0.030 0.000 1.030 82 S CA 1.319 59.540 58.200 0.034 0.000 0.999 82 S CB -0.049 63.185 63.200 0.056 0.000 0.844 82 S HN 0.358 nan 8.310 nan 0.000 0.459 83 R N 0.127 120.621 120.500 -0.010 0.000 2.092 83 R HA 0.019 4.358 4.340 -0.001 0.000 0.231 83 R C 2.260 178.573 176.300 0.022 0.000 1.119 83 R CA 1.313 57.421 56.100 0.012 0.000 0.970 83 R CB -0.560 29.738 30.300 -0.002 0.000 0.864 83 R HN 0.304 nan 8.270 nan 0.000 0.440 84 V N 1.749 121.675 119.914 0.021 0.000 2.255 84 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 84 V C 1.585 177.695 176.094 0.027 0.000 1.051 84 V CA 2.069 64.386 62.300 0.028 0.000 1.018 84 V CB -0.462 31.382 31.823 0.035 0.000 0.641 84 V HN 0.261 nan 8.190 nan 0.000 0.445 85 D N 0.510 120.928 120.400 0.029 0.000 2.149 85 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 85 D C 1.991 178.310 176.300 0.032 0.000 0.990 85 D CA 1.697 55.715 54.000 0.030 0.000 0.839 85 D CB -0.314 40.510 40.800 0.040 0.000 0.948 85 D HN 0.483 nan 8.370 nan 0.000 0.460 86 A N -0.360 122.483 122.820 0.039 0.000 2.235 86 A HA 0.367 4.687 4.320 -0.001 0.000 0.208 86 A C 1.735 179.338 177.584 0.032 0.000 1.172 86 A CA 1.057 53.118 52.037 0.039 0.000 0.786 86 A CB -0.441 18.589 19.000 0.049 0.000 0.804 86 A HN 0.257 nan 8.150 nan 0.000 0.479 87 G N -1.032 107.785 108.800 0.028 0.000 2.153 87 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.252 87 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.252 87 G C 0.560 175.476 174.900 0.026 0.000 0.994 87 G CA 0.732 45.847 45.100 0.025 0.000 0.698 87 G HN 0.625 nan 8.290 nan 0.000 0.521 88 Q N -0.887 118.930 119.800 0.028 0.000 2.319 88 Q HA 0.372 4.711 4.340 -0.001 0.000 0.202 88 Q C 0.650 176.667 176.000 0.027 0.000 0.896 88 Q CA 0.864 56.684 55.803 0.028 0.000 0.942 88 Q CB 0.715 29.471 28.738 0.031 0.000 1.083 88 Q HN 0.552 nan 8.270 nan 0.000 0.510 89 E N 0.197 120.413 120.200 0.027 0.000 2.372 89 E HA 0.247 4.596 4.350 -0.001 0.000 0.279 89 E C -1.795 174.823 176.600 0.031 0.000 0.946 89 E CA -0.507 55.910 56.400 0.028 0.000 0.769 89 E CB 1.380 31.095 29.700 0.024 0.000 1.230 89 E HN -0.162 nan 8.360 nan 0.000 0.442 90 Q N 2.688 122.509 119.800 0.034 0.000 2.333 90 Q HA 0.445 4.784 4.340 -0.001 0.000 0.267 90 Q C 0.377 176.405 176.000 0.046 0.000 1.012 90 Q CA -0.321 55.504 55.803 0.037 0.000 0.824 90 Q CB 1.878 30.636 28.738 0.033 0.000 1.290 90 Q HN 0.668 nan 8.270 nan 0.000 0.449 91 L N 0.782 122.038 121.223 0.056 0.000 2.191 91 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 91 L C 1.626 178.533 176.870 0.063 0.000 1.103 91 L CA 1.409 56.297 54.840 0.080 0.000 0.769 91 L CB -0.062 42.055 42.059 0.095 0.000 0.908 91 L HN 0.940 nan 8.230 nan 0.000 0.438 92 G N -0.678 108.149 108.800 0.046 0.000 2.920 92 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.208 92 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.208 92 G C 0.836 175.756 174.900 0.032 0.000 1.159 92 G CA -0.424 44.698 45.100 0.036 0.000 0.784 92 G HN 0.190 nan 8.290 nan 0.000 0.535 93 R N 0.708 121.229 120.500 0.036 0.000 2.489 93 R HA 0.271 4.611 4.340 -0.001 0.000 0.287 93 R C 0.104 176.424 176.300 0.035 0.000 1.053 93 R CA -0.512 55.610 56.100 0.037 0.000 1.036 93 R CB 0.327 30.651 30.300 0.040 0.000 0.966 93 R HN 0.127 nan 8.270 nan 0.000 0.432 94 R N 4.944 125.469 120.500 0.041 0.000 2.312 94 R HA 0.302 4.641 4.340 -0.001 0.000 0.311 94 R C -0.786 175.550 176.300 0.060 0.000 1.004 94 R CA -0.426 55.692 56.100 0.029 0.000 0.902 94 R CB 0.753 31.073 30.300 0.033 0.000 1.073 94 R HN 0.589 nan 8.270 nan 0.000 0.457 95 I N 4.343 124.940 120.570 0.046 0.000 2.362 95 I HA 0.239 4.409 4.170 -0.001 0.000 0.289 95 I C -0.066 176.106 176.117 0.091 0.000 0.994 95 I CA -0.705 60.662 61.300 0.111 0.000 1.158 95 I CB 1.374 39.453 38.000 0.130 0.000 1.315 95 I HN 0.495 nan 8.210 nan 0.000 0.451 96 H N 6.527 125.649 119.070 0.087 0.000 2.527 96 H HA 0.381 4.936 4.556 -0.001 0.000 0.321 96 H C -1.086 174.277 175.328 0.058 0.000 1.087 96 H CA 0.024 56.068 56.048 -0.007 0.000 1.337 96 H CB 1.390 31.130 29.762 -0.036 0.000 1.440 96 H HN 0.510 nan 8.280 nan 0.000 0.490 97 Y N -0.061 120.300 120.300 0.100 0.000 2.669 97 Y HA 0.576 5.126 4.550 -0.001 0.000 0.335 97 Y C -0.328 175.612 175.900 0.066 0.000 1.116 97 Y CA -1.170 56.971 58.100 0.068 0.000 1.081 97 Y CB 0.964 39.447 38.460 0.039 0.000 1.297 97 Y HN 0.508 nan 8.280 nan 0.000 0.484 98 S N -0.778 115.047 115.700 0.209 0.000 2.806 98 S HA 0.276 4.745 4.470 -0.001 0.000 0.306 98 S C 0.539 175.225 174.600 0.144 0.000 1.167 98 S CA -0.357 57.903 58.200 0.100 0.000 0.847 98 S CB 1.660 64.893 63.200 0.055 0.000 1.216 98 S HN 0.852 nan 8.310 nan 0.000 0.532 99 Q N 1.833 121.681 119.800 0.080 0.000 2.152 99 Q HA -0.207 4.132 4.340 -0.001 0.000 0.206 99 Q C 1.632 177.672 176.000 0.068 0.000 0.985 99 Q CA 2.729 58.576 55.803 0.072 0.000 0.863 99 Q CB -0.688 28.073 28.738 0.038 0.000 0.904 99 Q HN 0.828 nan 8.270 nan 0.000 0.422 100 N N -0.422 118.310 118.700 0.052 0.000 2.573 100 N HA -0.149 4.591 4.740 -0.001 0.000 0.187 100 N C 0.285 175.813 175.510 0.029 0.000 1.107 100 N CA 1.350 54.417 53.050 0.029 0.000 0.918 100 N CB -0.232 38.262 38.487 0.011 0.000 0.966 100 N HN 0.351 nan 8.380 nan 0.000 0.448 101 D N 0.232 120.673 120.400 0.068 0.000 2.348 101 D HA 0.109 4.748 4.640 -0.001 0.000 0.211 101 D C 0.259 176.576 176.300 0.028 0.000 0.998 101 D CA 0.046 54.073 54.000 0.045 0.000 0.873 101 D CB 0.720 41.573 40.800 0.088 0.000 0.925 101 D HN 0.312 nan 8.370 nan 0.000 0.524 102 L N 1.737 122.992 121.223 0.053 0.000 2.331 102 L HA 0.192 4.531 4.340 -0.001 0.000 0.278 102 L C 0.536 177.425 176.870 0.032 0.000 1.106 102 L CA -0.497 54.367 54.840 0.041 0.000 0.824 102 L CB 1.355 43.453 42.059 0.065 0.000 1.142 102 L HN -0.197 nan 8.230 nan 0.000 0.443 103 V N -0.077 119.858 119.914 0.035 0.000 3.182 103 V HA 0.525 4.645 4.120 -0.001 0.000 0.311 103 V C -0.260 175.874 176.094 0.066 0.000 1.221 103 V CA -1.186 61.145 62.300 0.050 0.000 1.060 103 V CB 1.449 33.311 31.823 0.065 0.000 1.164 103 V HN 0.619 nan 8.190 nan 0.000 0.466 104 E N 0.379 120.630 120.200 0.084 0.000 2.452 104 E HA 0.257 4.606 4.350 -0.001 0.000 0.261 104 E C -0.839 175.877 176.600 0.193 0.000 0.987 104 E CA 0.782 57.251 56.400 0.115 0.000 0.926 104 E CB -0.362 29.407 29.700 0.115 0.000 0.934 104 E HN 0.853 nan 8.360 nan 0.000 0.452 105 Y N 1.422 121.736 120.300 0.023 0.000 2.953 105 Y HA -0.281 4.268 4.550 -0.001 0.000 0.113 105 Y C -0.784 175.124 175.900 0.014 0.000 1.985 105 Y CA 0.513 58.625 58.100 0.019 0.000 0.995 105 Y CB -1.269 37.204 38.460 0.023 0.000 1.624 105 Y HN 0.443 nan 8.280 nan 0.000 0.335 106 S N 4.980 120.568 115.700 -0.186 0.000 2.272 106 S HA 0.215 4.684 4.470 -0.001 0.000 0.207 106 S C -1.263 173.224 174.600 -0.188 0.000 1.336 106 S CA -0.209 57.917 58.200 -0.123 0.000 1.259 106 S CB 0.787 63.962 63.200 -0.041 0.000 1.130 106 S HN 0.513 nan 8.310 nan 0.000 0.444 107 P HA -0.046 nan 4.420 nan 0.000 0.218 107 P C 1.205 178.445 177.300 -0.101 0.000 1.149 107 P CA 0.912 63.865 63.100 -0.245 0.000 0.817 107 P CB 0.193 31.713 31.700 -0.300 0.000 0.785 108 V N 0.188 120.073 119.914 -0.047 0.000 2.672 108 V HA -0.086 4.033 4.120 -0.001 0.000 0.242 108 V C 2.795 178.964 176.094 0.124 0.000 1.059 108 V CA 2.201 64.525 62.300 0.040 0.000 1.081 108 V CB -1.622 30.234 31.823 0.054 0.000 0.752 108 V HN 0.220 nan 8.190 nan 0.000 0.472 109 T N -0.398 114.209 114.554 0.089 0.000 2.904 109 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 109 T C 1.730 176.571 174.700 0.234 0.000 1.059 109 T CA 1.447 63.658 62.100 0.185 0.000 1.137 109 T CB -0.295 68.543 68.868 -0.050 0.000 0.879 109 T HN 0.468 nan 8.240 nan 0.000 0.467 110 E N 2.641 122.898 120.200 0.095 0.000 2.209 110 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 110 E C 1.950 178.560 176.600 0.016 0.000 0.993 110 E CA 1.427 57.869 56.400 0.070 0.000 0.819 110 E CB -0.509 29.197 29.700 0.011 0.000 0.745 110 E HN 0.698 nan 8.360 nan 0.000 0.477 111 K N -0.695 119.673 120.400 -0.052 0.000 2.486 111 K HA -0.085 4.234 4.320 -0.001 0.000 0.194 111 K C 0.348 176.726 176.600 -0.370 0.000 1.033 111 K CA 0.640 56.794 56.287 -0.222 0.000 1.004 111 K CB 0.007 32.312 32.500 -0.324 0.000 0.798 111 K HN 0.256 nan 8.250 nan 0.000 0.495 112 H N 0.469 119.562 119.070 0.039 0.000 2.467 112 H HA 0.116 4.671 4.556 -0.001 0.000 0.275 112 H C 1.133 176.312 175.328 -0.248 0.000 1.131 112 H CA -0.145 55.880 56.048 -0.039 0.000 0.989 112 H CB 0.479 30.262 29.762 0.036 0.000 1.696 112 H HN 0.121 nan 8.280 nan 0.000 0.574 113 L N -0.167 120.970 121.223 -0.143 0.000 2.131 113 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 113 L C 2.239 178.965 176.870 -0.240 0.000 1.092 113 L CA 1.402 56.065 54.840 -0.296 0.000 0.759 113 L CB -0.151 41.844 42.059 -0.108 0.000 0.903 113 L HN 0.164 nan 8.230 nan 0.000 0.435 114 T N -1.066 113.422 114.554 -0.110 0.000 2.852 114 T HA -0.093 4.256 4.350 -0.001 0.000 0.256 114 T C 1.370 176.098 174.700 0.047 0.000 1.038 114 T CA 1.330 63.418 62.100 -0.020 0.000 1.141 114 T CB -0.093 68.769 68.868 -0.011 0.000 0.869 114 T HN 0.495 nan 8.240 nan 0.000 0.439 115 D N 0.477 120.871 120.400 -0.011 0.000 2.350 115 D HA 0.266 4.905 4.640 -0.001 0.000 0.213 115 D C 1.185 177.277 176.300 -0.346 0.000 1.031 115 D CA 0.616 54.610 54.000 -0.011 0.000 0.861 115 D CB -0.381 40.456 40.800 0.062 0.000 0.926 115 D HN 0.469 nan 8.370 nan 0.000 0.520 116 G N 0.197 108.694 108.800 -0.506 0.000 2.828 116 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.463 116 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.463 116 G C -0.700 174.050 174.900 -0.249 0.000 1.394 116 G CA -0.052 44.676 45.100 -0.621 0.000 0.862 116 G HN 0.270 nan 8.290 nan 0.000 0.540 117 M N 0.267 119.802 119.600 -0.108 0.000 2.531 117 M HA 0.511 4.991 4.480 -0.001 0.000 0.286 117 M C 0.501 176.765 176.300 -0.059 0.000 1.232 117 M CA -0.372 54.859 55.300 -0.114 0.000 0.877 117 M CB 2.720 35.282 32.600 -0.062 0.000 1.726 117 M HN 1.125 nan 8.290 nan 0.000 0.463 118 T N -1.435 113.079 114.554 -0.066 0.000 2.874 118 T HA 0.381 4.730 4.350 -0.001 0.000 0.281 118 T C 1.048 175.738 174.700 -0.017 0.000 0.994 118 T CA -0.898 61.189 62.100 -0.021 0.000 1.015 118 T CB 1.071 69.935 68.868 -0.005 0.000 1.028 118 T HN 0.401 nan 8.240 nan 0.000 0.523 119 V N 1.236 121.153 119.914 0.006 0.000 2.324 119 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 119 V C 2.988 179.081 176.094 -0.002 0.000 1.060 119 V CA 2.326 64.625 62.300 -0.001 0.000 1.042 119 V CB -1.037 30.803 31.823 0.030 0.000 0.650 119 V HN 0.946 nan 8.190 nan 0.000 0.450 120 R N 0.025 120.572 120.500 0.078 0.000 2.073 120 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 120 R C 2.320 178.660 176.300 0.067 0.000 1.134 120 R CA 1.959 58.183 56.100 0.206 0.000 0.952 120 R CB -0.213 30.233 30.300 0.245 0.000 0.850 120 R HN 0.632 nan 8.270 nan 0.000 0.433 121 E N 0.481 120.683 120.200 0.003 0.000 2.110 121 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 121 E C 2.119 178.626 176.600 -0.156 0.000 0.988 121 E CA 1.324 57.685 56.400 -0.066 0.000 0.804 121 E CB -0.099 29.540 29.700 -0.102 0.000 0.745 121 E HN 0.362 nan 8.360 nan 0.000 0.458 122 L N 0.321 121.448 121.223 -0.161 0.000 2.012 122 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 122 L C 2.664 179.330 176.870 -0.340 0.000 1.073 122 L CA 0.936 55.655 54.840 -0.202 0.000 0.748 122 L CB -0.497 41.469 42.059 -0.154 0.000 0.891 122 L HN 0.319 nan 8.230 nan 0.000 0.431 123 c N -1.168 117.127 118.600 -0.509 0.000 2.429 123 c HA -0.186 4.383 4.570 -0.001 0.000 0.277 123 c C 3.388 176.815 174.090 -1.104 0.000 1.262 123 c CA 1.382 57.157 56.329 -0.923 0.000 1.733 123 c CB -0.606 40.974 42.510 -1.550 0.000 2.010 123 c HN 0.608 nan 8.230 nan 0.000 0.483 124 S N 0.527 115.621 115.700 -1.010 0.000 2.370 124 S HA -0.162 4.307 4.470 -0.001 0.000 0.226 124 S C 2.001 176.404 174.600 -0.328 0.000 1.033 124 S CA 1.844 59.644 58.200 -0.666 0.000 1.011 124 S CB -0.310 62.792 63.200 -0.162 0.000 0.852 124 S HN 0.620 nan 8.310 nan 0.000 0.457 125 A N 1.364 124.034 122.820 -0.250 0.000 1.873 125 A HA 0.262 4.582 4.320 -0.001 0.000 0.215 125 A C 2.515 180.011 177.584 -0.147 0.000 1.186 125 A CA 1.820 53.771 52.037 -0.142 0.000 0.616 125 A CB -1.475 17.462 19.000 -0.105 0.000 0.823 125 A HN 0.795 nan 8.150 nan 0.000 0.442 126 A N -0.177 122.512 122.820 -0.218 0.000 1.883 126 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 126 A C 2.146 179.610 177.584 -0.200 0.000 1.186 126 A CA 1.720 53.635 52.037 -0.205 0.000 0.624 126 A CB -0.564 18.270 19.000 -0.277 0.000 0.822 126 A HN 0.502 nan 8.150 nan 0.000 0.444 127 I N -0.414 120.002 120.570 -0.256 0.000 2.277 127 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 127 I C 2.809 178.878 176.117 -0.081 0.000 1.094 127 I CA 1.707 62.907 61.300 -0.167 0.000 1.393 127 I CB -0.370 37.542 38.000 -0.147 0.000 1.078 127 I HN 0.522 nan 8.210 nan 0.000 0.417 128 T N -1.411 113.100 114.554 -0.071 0.000 2.942 128 T HA 0.016 4.365 4.350 -0.001 0.000 0.265 128 T C 1.494 176.197 174.700 0.004 0.000 1.062 128 T CA 0.717 62.812 62.100 -0.009 0.000 1.139 128 T CB 0.086 68.965 68.868 0.018 0.000 0.883 128 T HN 0.105 nan 8.240 nan 0.000 0.468 129 M N 0.317 119.919 119.600 0.003 0.000 2.306 129 M HA 0.426 4.905 4.480 -0.001 0.000 0.292 129 M C 0.966 177.339 176.300 0.120 0.000 1.018 129 M CA -0.038 55.297 55.300 0.059 0.000 1.007 129 M CB 0.018 32.645 32.600 0.045 0.000 1.510 129 M HN 0.306 nan 8.290 nan 0.000 0.537 130 S N 2.589 118.317 115.700 0.047 0.000 3.587 130 S HA -0.128 4.341 4.470 -0.001 0.000 0.337 130 S C 0.137 174.824 174.600 0.145 0.000 1.119 130 S CA 0.473 58.701 58.200 0.047 0.000 0.976 130 S CB -1.299 61.910 63.200 0.015 0.000 0.922 130 S HN 0.673 nan 8.310 nan 0.000 0.503 131 D N 0.789 121.246 120.400 0.094 0.000 2.412 131 D HA 0.059 4.698 4.640 -0.001 0.000 0.257 131 D C 1.306 177.648 176.300 0.071 0.000 1.217 131 D CA -0.030 54.025 54.000 0.091 0.000 0.897 131 D CB 0.355 41.150 40.800 -0.007 0.000 1.132 131 D HN 0.341 nan 8.370 nan 0.000 0.493 132 N N 2.251 121.034 118.700 0.138 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 132 N C 1.567 177.122 175.510 0.074 0.000 1.023 132 N CA 1.116 54.239 53.050 0.122 0.000 0.852 132 N CB -0.199 38.384 38.487 0.161 0.000 0.998 132 N HN 0.439 nan 8.380 nan 0.000 0.424 133 T N 0.881 115.448 114.554 0.021 0.000 2.788 133 T HA -0.028 4.321 4.350 -0.001 0.000 0.268 133 T C 1.931 176.574 174.700 -0.095 0.000 1.044 133 T CA 1.227 63.302 62.100 -0.042 0.000 1.139 133 T CB -0.301 68.499 68.868 -0.113 0.000 0.867 133 T HN 0.321 nan 8.240 nan 0.000 0.454 134 A N 1.508 124.263 122.820 -0.110 0.000 1.902 134 A HA 0.116 4.435 4.320 -0.001 0.000 0.217 134 A C 2.646 180.174 177.584 -0.094 0.000 1.181 134 A CA 1.860 53.810 52.037 -0.146 0.000 0.623 134 A CB -1.104 17.808 19.000 -0.145 0.000 0.818 134 A HN 0.507 nan 8.150 nan 0.000 0.443 135 A N 0.240 123.030 122.820 -0.049 0.000 1.902 135 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 135 A C 1.926 179.570 177.584 0.100 0.000 1.181 135 A CA 1.906 53.935 52.037 -0.013 0.000 0.623 135 A CB -0.661 18.351 19.000 0.021 0.000 0.818 135 A HN 0.538 nan 8.150 nan 0.000 0.443 136 N N 0.240 119.039 118.700 0.165 0.000 2.120 136 N HA -0.104 4.635 4.740 -0.001 0.000 0.188 136 N C 1.630 177.308 175.510 0.281 0.000 1.024 136 N CA 1.368 54.613 53.050 0.324 0.000 0.852 136 N CB -0.557 38.138 38.487 0.347 0.000 1.003 136 N HN 0.513 nan 8.380 nan 0.000 0.424 137 L N 0.396 121.674 121.223 0.092 0.000 2.042 137 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 137 L C 2.130 179.033 176.870 0.055 0.000 1.076 137 L CA 0.926 55.789 54.840 0.037 0.000 0.749 137 L CB -0.462 41.531 42.059 -0.111 0.000 0.893 137 L HN 0.148 nan 8.230 nan 0.000 0.432 138 L N -0.809 120.420 121.223 0.010 0.000 2.093 138 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 138 L C 2.492 179.371 176.870 0.015 0.000 1.085 138 L CA 1.021 55.854 54.840 -0.011 0.000 0.755 138 L CB -0.396 41.619 42.059 -0.072 0.000 0.904 138 L HN 0.234 nan 8.230 nan 0.000 0.435 139 L N -0.757 120.485 121.223 0.031 0.000 2.083 139 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 139 L C 2.622 179.513 176.870 0.035 0.000 1.083 139 L CA 1.381 56.174 54.840 -0.077 0.000 0.752 139 L CB -0.648 41.199 42.059 -0.354 0.000 0.899 139 L HN 0.270 nan 8.230 nan 0.000 0.433 140 T N -1.279 113.434 114.554 0.265 0.000 2.720 140 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 140 T C 1.899 176.685 174.700 0.143 0.000 1.037 140 T CA 2.005 64.281 62.100 0.292 0.000 1.144 140 T CB -0.493 68.534 68.868 0.264 0.000 0.864 140 T HN 0.597 nan 8.240 nan 0.000 0.444 141 T N 1.548 116.155 114.554 0.089 0.000 2.833 141 T HA -0.058 4.291 4.350 -0.001 0.000 0.269 141 T C 1.930 176.654 174.700 0.040 0.000 1.054 141 T CA 1.284 63.417 62.100 0.055 0.000 1.135 141 T CB -0.758 68.128 68.868 0.031 0.000 0.869 141 T HN 0.705 nan 8.240 nan 0.000 0.466 142 I N -2.738 117.847 120.570 0.025 0.000 3.883 142 I HA 0.619 4.788 4.170 -0.001 0.000 0.326 142 I C 1.554 177.685 176.117 0.024 0.000 1.283 142 I CA 0.127 61.431 61.300 0.006 0.000 1.161 142 I CB -0.157 37.822 38.000 -0.034 0.000 1.012 142 I HN 0.389 nan 8.210 nan 0.000 0.421 143 G N 0.907 109.738 108.800 0.052 0.000 2.148 143 G HA2 0.121 4.080 3.960 -0.001 0.000 0.203 143 G HA3 0.121 4.080 3.960 -0.001 0.000 0.203 143 G C 0.573 175.512 174.900 0.065 0.000 0.993 143 G CA -0.259 44.886 45.100 0.074 0.000 0.661 143 G HN 1.529 nan 8.290 nan 0.000 0.518 144 G N -1.375 107.410 108.800 -0.025 0.000 2.603 144 G HA2 0.275 4.234 3.960 -0.001 0.000 0.686 144 G HA3 0.275 4.234 3.960 -0.001 0.000 0.686 144 G C -1.084 173.620 174.900 -0.328 0.000 1.286 144 G CA 0.138 45.103 45.100 -0.225 0.000 0.871 144 G HN 0.468 nan 8.290 nan 0.000 0.568 145 P HA -0.112 nan 4.420 nan 0.000 0.216 145 P C 1.947 179.142 177.300 -0.175 0.000 1.154 145 P CA 1.978 64.847 63.100 -0.384 0.000 0.865 145 P CB 0.001 31.427 31.700 -0.456 0.000 0.789 146 K N -0.481 119.854 120.400 -0.109 0.000 2.074 146 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 146 K C 1.922 178.512 176.600 -0.017 0.000 1.048 146 K CA 1.266 57.526 56.287 -0.045 0.000 0.926 146 K CB -0.360 32.130 32.500 -0.016 0.000 0.713 146 K HN 0.199 nan 8.250 nan 0.000 0.444 147 E N 0.734 120.926 120.200 -0.014 0.000 2.152 147 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 147 E C 1.976 178.614 176.600 0.064 0.000 0.983 147 E CA 0.543 56.960 56.400 0.027 0.000 0.818 147 E CB -0.173 29.541 29.700 0.023 0.000 0.758 147 E HN 0.149 nan 8.360 nan 0.000 0.467 148 L N 1.351 122.588 121.223 0.023 0.000 2.017 148 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 148 L C 2.086 179.050 176.870 0.157 0.000 1.073 148 L CA 1.967 56.859 54.840 0.087 0.000 0.745 148 L CB -1.159 40.920 42.059 0.035 0.000 0.894 148 L HN 0.008 nan 8.230 nan 0.000 0.432 149 T N 0.246 114.845 114.554 0.075 0.000 2.665 149 T HA -0.243 4.106 4.350 -0.001 0.000 0.268 149 T C 1.907 176.677 174.700 0.116 0.000 1.035 149 T CA 1.652 63.799 62.100 0.080 0.000 1.151 149 T CB -0.673 68.206 68.868 0.018 0.000 0.862 149 T HN 0.549 nan 8.240 nan 0.000 0.438 150 A N 1.127 124.004 122.820 0.094 0.000 1.877 150 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 150 A C 2.049 179.734 177.584 0.170 0.000 1.186 150 A CA 1.647 53.741 52.037 0.095 0.000 0.620 150 A CB -1.003 18.033 19.000 0.059 0.000 0.822 150 A HN 0.538 nan 8.150 nan 0.000 0.443 151 F N 0.641 120.628 119.950 0.062 0.000 2.134 151 F HA -0.134 4.393 4.527 -0.001 0.000 0.299 151 F C 1.822 177.676 175.800 0.090 0.000 1.097 151 F CA 1.693 59.734 58.000 0.069 0.000 1.264 151 F CB -0.279 38.754 39.000 0.054 0.000 1.001 151 F HN 0.143 nan 8.300 nan 0.000 0.479 152 L N -0.278 121.000 121.223 0.092 0.000 1.994 152 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 152 L C 2.780 179.633 176.870 -0.030 0.000 1.071 152 L CA 1.791 56.613 54.840 -0.029 0.000 0.745 152 L CB -1.302 40.838 42.059 0.135 0.000 0.892 152 L HN 0.300 nan 8.230 nan 0.000 0.431 153 H N 1.001 120.077 119.070 0.010 0.000 2.319 153 H HA -0.181 4.374 4.556 -0.001 0.000 0.297 153 H C 1.769 177.137 175.328 0.066 0.000 1.097 153 H CA 2.046 58.148 56.048 0.090 0.000 1.285 153 H CB 0.071 29.834 29.762 0.001 0.000 1.368 153 H HN 0.339 nan 8.280 nan 0.000 0.495 154 N N 0.875 119.656 118.700 0.135 0.000 2.573 154 N HA -0.100 4.640 4.740 -0.001 0.000 0.187 154 N C 1.537 176.980 175.510 -0.112 0.000 1.107 154 N CA 1.071 54.146 53.050 0.042 0.000 0.918 154 N CB -0.250 38.257 38.487 0.033 0.000 0.966 154 N HN 0.559 nan 8.380 nan 0.000 0.448 155 M N -3.295 116.161 119.600 -0.241 0.000 2.419 155 M HA 0.497 4.976 4.480 -0.001 0.000 0.252 155 M C 0.996 177.176 176.300 -0.200 0.000 1.143 155 M CA -0.356 54.792 55.300 -0.254 0.000 0.985 155 M CB 0.227 32.590 32.600 -0.396 0.000 1.489 155 M HN -0.036 nan 8.290 nan 0.000 0.484 156 G N -0.475 108.200 108.800 -0.208 0.000 2.176 156 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.232 156 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.232 156 G C -0.400 174.261 174.900 -0.399 0.000 0.986 156 G CA 0.070 44.963 45.100 -0.345 0.000 0.643 156 G HN 0.585 nan 8.290 nan 0.000 0.522 157 D N 0.419 120.705 120.400 -0.190 0.000 2.380 157 D HA 0.405 5.044 4.640 -0.001 0.000 0.230 157 D C 0.842 177.164 176.300 0.037 0.000 1.154 157 D CA -0.262 53.684 54.000 -0.091 0.000 0.859 157 D CB -0.127 40.661 40.800 -0.019 0.000 1.045 157 D HN 0.557 nan 8.370 nan 0.000 0.495 158 H N 1.838 120.847 119.070 -0.103 0.000 2.505 158 H HA 0.161 4.717 4.556 -0.001 0.000 0.286 158 H C 1.139 176.470 175.328 0.005 0.000 1.072 158 H CA -0.340 55.672 56.048 -0.061 0.000 1.141 158 H CB 1.296 30.997 29.762 -0.102 0.000 1.550 158 H HN 0.195 nan 8.280 nan 0.000 0.547 159 V N -0.295 119.684 119.914 0.109 0.000 2.854 159 V HA -0.027 4.092 4.120 -0.001 0.000 0.236 159 V C 1.015 177.141 176.094 0.052 0.000 1.157 159 V CA 0.681 63.020 62.300 0.065 0.000 1.187 159 V CB 0.782 32.627 31.823 0.038 0.000 0.949 159 V HN 0.192 nan 8.190 nan 0.000 0.488 160 T N 4.346 118.935 114.554 0.058 0.000 2.916 160 T HA 0.406 4.756 4.350 -0.001 0.000 0.303 160 T C -0.094 174.635 174.700 0.049 0.000 1.025 160 T CA 0.117 62.248 62.100 0.051 0.000 1.142 160 T CB 0.059 68.973 68.868 0.075 0.000 0.947 160 T HN 0.593 nan 8.240 nan 0.000 0.544 161 R N 1.805 122.314 120.500 0.014 0.000 2.626 161 R HA 0.727 5.067 4.340 -0.001 0.000 0.274 161 R C -1.971 174.294 176.300 -0.058 0.000 1.031 161 R CA -1.140 54.956 56.100 -0.007 0.000 0.898 161 R CB 1.070 31.361 30.300 -0.015 0.000 1.222 161 R HN 0.405 nan 8.270 nan 0.000 0.455 162 L N 1.542 122.710 121.223 -0.091 0.000 2.329 162 L HA 0.466 4.805 4.340 -0.001 0.000 0.279 162 L C -0.825 175.937 176.870 -0.181 0.000 1.014 162 L CA 0.174 54.894 54.840 -0.200 0.000 0.814 162 L CB 2.086 43.983 42.059 -0.269 0.000 1.257 162 L HN 0.883 nan 8.230 nan 0.000 0.424 163 D N 1.649 121.934 120.400 -0.193 0.000 2.461 163 D HA 0.256 4.895 4.640 -0.001 0.000 0.266 163 D C -0.083 176.136 176.300 -0.136 0.000 1.085 163 D CA 0.087 54.008 54.000 -0.132 0.000 0.887 163 D CB 0.583 41.336 40.800 -0.079 0.000 1.309 163 D HN 0.368 nan 8.370 nan 0.000 0.498 164 R N -0.624 119.770 120.500 -0.177 0.000 2.930 164 R HA 0.542 4.881 4.340 -0.001 0.000 0.257 164 R C -1.147 175.044 176.300 -0.181 0.000 1.107 164 R CA -0.906 55.155 56.100 -0.064 0.000 0.999 164 R CB 1.307 31.619 30.300 0.020 0.000 1.209 164 R HN -0.077 nan 8.270 nan 0.000 0.486 165 W N 0.478 121.733 121.300 -0.075 0.000 2.260 165 W HA 0.278 4.938 4.660 -0.000 0.000 0.366 165 W C 0.435 176.935 176.519 -0.031 0.000 1.315 165 W CA -0.381 56.936 57.345 -0.047 0.000 1.458 165 W CB 0.305 29.758 29.460 -0.011 0.000 1.255 165 W HN 0.149 nan 8.180 nan 0.000 0.671 166 E N 1.938 122.295 120.200 0.262 0.000 2.383 166 E HA 0.062 4.411 4.350 -0.001 0.000 0.264 166 E C -1.552 175.149 176.600 0.168 0.000 1.050 166 E CA -1.239 55.275 56.400 0.190 0.000 0.896 166 E CB 0.763 30.587 29.700 0.206 0.000 0.982 166 E HN 0.104 nan 8.360 nan 0.000 0.424 167 P HA 0.133 nan 4.420 nan 0.000 0.267 167 P C 0.298 177.642 177.300 0.073 0.000 1.289 167 P CA 0.223 63.383 63.100 0.100 0.000 0.866 167 P CB 0.581 32.332 31.700 0.084 0.000 1.309 168 E N 0.826 121.069 120.200 0.073 0.000 2.204 168 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 168 E C 1.764 178.377 176.600 0.021 0.000 0.990 168 E CA 0.934 57.363 56.400 0.049 0.000 0.821 168 E CB -1.125 28.610 29.700 0.058 0.000 0.750 168 E HN 0.298 nan 8.360 nan 0.000 0.477 169 L N -0.640 120.583 121.223 -0.000 0.000 2.450 169 L HA -0.040 4.300 4.340 -0.001 0.000 0.224 169 L C 1.040 177.891 176.870 -0.033 0.000 1.149 169 L CA 1.479 56.279 54.840 -0.068 0.000 0.816 169 L CB -0.356 41.583 42.059 -0.200 0.000 0.932 169 L HN -0.023 nan 8.230 nan 0.000 0.449 170 N N 0.419 119.125 118.700 0.010 0.000 2.322 170 N HA -0.018 4.721 4.740 -0.001 0.000 0.194 170 N C 1.118 176.642 175.510 0.024 0.000 1.126 170 N CA 0.360 53.427 53.050 0.028 0.000 0.845 170 N CB 0.155 38.669 38.487 0.044 0.000 0.976 170 N HN 0.662 nan 8.380 nan 0.000 0.475 171 E N 1.200 121.408 120.200 0.014 0.000 2.047 171 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 171 E C 0.586 177.195 176.600 0.015 0.000 0.987 171 E CA 0.945 57.354 56.400 0.015 0.000 0.799 171 E CB -0.005 29.701 29.700 0.010 0.000 0.752 171 E HN 0.293 nan 8.360 nan 0.000 0.449 172 A N 0.463 123.288 122.820 0.008 0.000 3.115 172 A HA -0.152 4.167 4.320 -0.001 0.000 0.255 172 A C 0.153 177.740 177.584 0.006 0.000 1.380 172 A CA 0.039 52.083 52.037 0.013 0.000 0.806 172 A CB -2.225 16.795 19.000 0.034 0.000 1.044 172 A HN 0.168 nan 8.150 nan 0.000 0.589 173 I N 0.472 121.040 120.570 -0.003 0.000 2.752 173 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 173 I C -1.589 174.518 176.117 -0.016 0.000 1.197 173 I CA -1.760 59.536 61.300 -0.006 0.000 1.432 173 I CB -0.596 37.398 38.000 -0.009 0.000 1.359 173 I HN 0.149 nan 8.210 nan 0.000 0.571 174 P HA 0.106 nan 4.420 nan 0.000 0.266 174 P C 0.340 177.617 177.300 -0.038 0.000 1.195 174 P CA 0.210 63.294 63.100 -0.026 0.000 0.768 174 P CB 0.311 32.001 31.700 -0.017 0.000 0.838 175 N N -0.892 117.772 118.700 -0.059 0.000 2.895 175 N HA -0.222 4.517 4.740 -0.001 0.000 0.237 175 N C 0.065 175.540 175.510 -0.058 0.000 0.934 175 N CA 1.149 54.160 53.050 -0.065 0.000 0.984 175 N CB -1.780 36.676 38.487 -0.051 0.000 1.089 175 N HN 0.513 nan 8.380 nan 0.000 0.604 176 D N 1.727 122.097 120.400 -0.049 0.000 2.401 176 D HA 0.087 4.726 4.640 -0.001 0.000 0.254 176 D C 0.995 177.262 176.300 -0.056 0.000 1.192 176 D CA 0.370 54.344 54.000 -0.044 0.000 0.885 176 D CB 0.523 41.303 40.800 -0.033 0.000 1.147 176 D HN 0.211 nan 8.370 nan 0.000 0.478 177 E N 2.672 122.839 120.200 -0.055 0.000 2.478 177 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 177 E C 0.328 176.895 176.600 -0.055 0.000 1.045 177 E CA -0.051 56.313 56.400 -0.059 0.000 0.868 177 E CB 0.334 30.003 29.700 -0.052 0.000 0.885 177 E HN 0.335 nan 8.360 nan 0.000 0.505 178 R N 2.153 122.623 120.500 -0.051 0.000 2.566 178 R HA -0.083 4.256 4.340 -0.001 0.000 0.273 178 R C -0.129 176.127 176.300 -0.073 0.000 0.981 178 R CA 0.570 56.636 56.100 -0.057 0.000 1.091 178 R CB 0.028 30.299 30.300 -0.048 0.000 0.924 178 R HN 0.142 nan 8.270 nan 0.000 0.411 179 D N 0.330 120.673 120.400 -0.095 0.000 2.708 179 D HA -0.163 4.476 4.640 -0.001 0.000 0.236 179 D C -0.126 176.117 176.300 -0.094 0.000 1.146 179 D CA 1.717 55.641 54.000 -0.126 0.000 0.662 179 D CB -1.101 39.607 40.800 -0.153 0.000 1.059 179 D HN 0.723 nan 8.370 nan 0.000 0.428 180 T N -3.859 110.648 114.554 -0.078 0.000 2.942 180 T HA 0.712 5.061 4.350 -0.001 0.000 0.289 180 T C 0.105 174.763 174.700 -0.070 0.000 1.044 180 T CA -0.558 61.491 62.100 -0.085 0.000 1.023 180 T CB 3.343 72.162 68.868 -0.082 0.000 1.123 180 T HN 0.032 nan 8.240 nan 0.000 0.512 181 T N -0.181 114.313 114.554 -0.100 0.000 2.716 181 T HA 0.691 5.041 4.350 -0.001 0.000 0.286 181 T C -1.303 173.395 174.700 -0.004 0.000 1.052 181 T CA -0.927 61.148 62.100 -0.042 0.000 1.024 181 T CB 1.435 70.295 68.868 -0.013 0.000 1.349 181 T HN 0.704 nan 8.240 nan 0.000 0.525 182 M N 1.663 121.302 119.600 0.065 0.000 2.508 182 M HA 0.377 4.857 4.480 -0.001 0.000 0.327 182 M C -1.793 174.628 176.300 0.203 0.000 1.160 182 M CA -2.241 53.145 55.300 0.144 0.000 0.980 182 M CB 2.373 35.026 32.600 0.089 0.000 1.693 182 M HN 0.373 nan 8.290 nan 0.000 0.452 183 P HA -0.174 nan 4.420 nan 0.000 0.216 183 P C 1.451 178.836 177.300 0.141 0.000 1.153 183 P CA 1.039 64.293 63.100 0.257 0.000 0.858 183 P CB 0.156 31.973 31.700 0.194 0.000 0.789 184 V N -0.494 119.475 119.914 0.092 0.000 2.427 184 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 184 V C 2.111 178.231 176.094 0.043 0.000 1.051 184 V CA 2.246 64.571 62.300 0.042 0.000 1.048 184 V CB -1.269 30.564 31.823 0.016 0.000 0.666 184 V HN 0.051 nan 8.190 nan 0.000 0.456 185 A N -0.404 122.451 122.820 0.059 0.000 1.873 185 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 185 A C 2.153 179.780 177.584 0.070 0.000 1.186 185 A CA 2.240 54.304 52.037 0.046 0.000 0.616 185 A CB -0.621 18.405 19.000 0.044 0.000 0.823 185 A HN 0.582 nan 8.150 nan 0.000 0.442 186 M N 0.442 120.113 119.600 0.119 0.000 2.117 186 M HA 0.017 4.496 4.480 -0.001 0.000 0.262 186 M C 2.095 178.463 176.300 0.114 0.000 1.065 186 M CA 1.843 57.235 55.300 0.153 0.000 1.114 186 M CB -0.654 32.110 32.600 0.274 0.000 1.361 186 M HN 0.335 nan 8.290 nan 0.000 0.408 187 A N -1.066 121.808 122.820 0.090 0.000 1.902 187 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 187 A C 2.194 179.798 177.584 0.033 0.000 1.181 187 A CA 2.275 54.341 52.037 0.049 0.000 0.623 187 A CB -1.381 17.628 19.000 0.015 0.000 0.818 187 A HN 0.593 nan 8.150 nan 0.000 0.443 188 T N -0.483 114.085 114.554 0.024 0.000 2.770 188 T HA -0.093 4.256 4.350 -0.001 0.000 0.263 188 T C 2.028 176.736 174.700 0.013 0.000 1.039 188 T CA 1.815 63.918 62.100 0.005 0.000 1.142 188 T CB -0.561 68.300 68.868 -0.012 0.000 0.868 188 T HN 0.512 nan 8.240 nan 0.000 0.435 189 T N 2.541 117.112 114.554 0.028 0.000 2.720 189 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 189 T C 1.878 176.619 174.700 0.068 0.000 1.037 189 T CA 0.851 62.977 62.100 0.043 0.000 1.144 189 T CB -0.464 68.445 68.868 0.068 0.000 0.864 189 T HN 0.089 nan 8.240 nan 0.000 0.444 190 L N 1.519 122.789 121.223 0.077 0.000 2.046 190 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 190 L C 2.483 179.391 176.870 0.064 0.000 1.077 190 L CA 1.757 56.647 54.840 0.083 0.000 0.747 190 L CB -0.662 41.448 42.059 0.085 0.000 0.896 190 L HN 0.112 nan 8.230 nan 0.000 0.432 191 R N -0.267 120.259 120.500 0.043 0.000 2.083 191 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 191 R C 2.263 178.577 176.300 0.023 0.000 1.137 191 R CA 1.976 58.091 56.100 0.026 0.000 0.951 191 R CB -0.213 30.091 30.300 0.008 0.000 0.851 191 R HN 0.346 nan 8.270 nan 0.000 0.434 192 K N 0.216 120.629 120.400 0.022 0.000 2.147 192 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 192 K C 2.106 178.732 176.600 0.043 0.000 1.049 192 K CA 1.379 57.677 56.287 0.018 0.000 0.936 192 K CB -0.084 32.415 32.500 -0.002 0.000 0.722 192 K HN 0.248 nan 8.250 nan 0.000 0.446 193 L N 0.513 121.779 121.223 0.072 0.000 2.109 193 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 193 L C 2.095 179.008 176.870 0.071 0.000 1.086 193 L CA 0.977 55.878 54.840 0.101 0.000 0.760 193 L CB -0.197 41.943 42.059 0.136 0.000 0.910 193 L HN 0.151 nan 8.230 nan 0.000 0.437 194 L N -1.159 120.097 121.223 0.056 0.000 2.375 194 L HA -0.010 4.329 4.340 -0.001 0.000 0.215 194 L C 2.108 178.986 176.870 0.013 0.000 1.108 194 L CA 1.261 56.124 54.840 0.040 0.000 0.830 194 L CB -0.294 41.794 42.059 0.049 0.000 0.959 194 L HN 0.424 nan 8.230 nan 0.000 0.457 195 T N -4.969 109.591 114.554 0.010 0.000 2.993 195 T HA 0.194 4.543 4.350 -0.001 0.000 0.260 195 T C 1.124 175.822 174.700 -0.004 0.000 0.939 195 T CA 0.352 62.447 62.100 -0.007 0.000 0.886 195 T CB -0.004 68.856 68.868 -0.014 0.000 1.209 195 T HN 0.117 nan 8.240 nan 0.000 0.518 196 G N 1.059 109.863 108.800 0.007 0.000 2.680 196 G HA2 0.240 4.200 3.960 -0.001 0.000 0.274 196 G HA3 0.240 4.200 3.960 -0.001 0.000 0.274 196 G C 0.421 175.324 174.900 0.006 0.000 1.292 196 G CA -0.286 44.817 45.100 0.005 0.000 1.007 196 G HN 0.355 nan 8.290 nan 0.000 0.578 197 E N -0.362 119.841 120.200 0.005 0.000 2.463 197 E HA 0.003 4.352 4.350 -0.001 0.000 0.193 197 E C 2.184 178.797 176.600 0.023 0.000 1.041 197 E CA -0.513 55.892 56.400 0.009 0.000 0.879 197 E CB 0.300 30.002 29.700 0.002 0.000 0.997 197 E HN 0.302 nan 8.360 nan 0.000 0.478 198 L N 0.558 121.799 121.223 0.030 0.000 2.081 198 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 198 L C 0.733 177.656 176.870 0.089 0.000 1.080 198 L CA 1.748 56.621 54.840 0.054 0.000 0.754 198 L CB -0.094 42.001 42.059 0.059 0.000 0.893 198 L HN -0.007 nan 8.230 nan 0.000 0.433 199 L N -1.769 119.498 121.223 0.074 0.000 2.303 199 L HA 0.390 4.729 4.340 -0.001 0.000 0.266 199 L C 0.513 177.402 176.870 0.032 0.000 1.011 199 L CA -0.624 54.255 54.840 0.065 0.000 0.818 199 L CB 1.524 43.621 42.059 0.063 0.000 1.326 199 L HN 0.028 nan 8.230 nan 0.000 0.435 200 T N -1.747 112.820 114.554 0.021 0.000 2.766 200 T HA 0.106 4.455 4.350 -0.001 0.000 0.295 200 T C 0.830 175.524 174.700 -0.010 0.000 1.024 200 T CA -0.431 61.672 62.100 0.004 0.000 1.018 200 T CB 0.820 69.688 68.868 0.000 0.000 1.002 200 T HN 0.494 nan 8.240 nan 0.000 0.532 201 L N 1.334 122.546 121.223 -0.018 0.000 2.093 201 L HA 0.171 4.510 4.340 -0.001 0.000 0.208 201 L C 2.724 179.568 176.870 -0.043 0.000 1.085 201 L CA 2.182 57.005 54.840 -0.028 0.000 0.755 201 L CB -1.550 40.492 42.059 -0.028 0.000 0.904 201 L HN 0.916 nan 8.230 nan 0.000 0.435 202 A N -1.106 121.687 122.820 -0.044 0.000 1.883 202 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 202 A C 2.385 179.913 177.584 -0.093 0.000 1.186 202 A CA 2.179 54.177 52.037 -0.064 0.000 0.624 202 A CB -1.068 17.901 19.000 -0.052 0.000 0.822 202 A HN 0.536 nan 8.150 nan 0.000 0.444 203 S N -0.343 115.316 115.700 -0.069 0.000 2.368 203 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 203 S C 2.063 176.617 174.600 -0.077 0.000 1.029 203 S CA 1.391 59.544 58.200 -0.077 0.000 0.988 203 S CB -0.380 62.808 63.200 -0.021 0.000 0.838 203 S HN 0.815 nan 8.310 nan 0.000 0.462 204 R N 1.128 121.602 120.500 -0.043 0.000 2.189 204 R HA 0.030 4.369 4.340 -0.001 0.000 0.218 204 R C 2.064 178.330 176.300 -0.057 0.000 1.074 204 R CA 1.209 57.292 56.100 -0.028 0.000 0.991 204 R CB -0.296 30.000 30.300 -0.006 0.000 0.883 204 R HN 0.237 nan 8.270 nan 0.000 0.457 205 Q N 1.169 120.917 119.800 -0.087 0.000 2.123 205 Q HA -0.156 4.183 4.340 -0.001 0.000 0.199 205 Q C 2.090 177.984 176.000 -0.177 0.000 0.966 205 Q CA 1.726 57.468 55.803 -0.101 0.000 0.845 205 Q CB -0.016 28.666 28.738 -0.093 0.000 0.907 205 Q HN 0.410 nan 8.270 nan 0.000 0.439 206 Q N -0.303 119.321 119.800 -0.293 0.000 2.050 206 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 206 Q C 1.800 177.416 176.000 -0.639 0.000 0.980 206 Q CA 1.485 56.923 55.803 -0.610 0.000 0.840 206 Q CB -0.606 27.664 28.738 -0.780 0.000 0.898 206 Q HN 0.446 nan 8.270 nan 0.000 0.424 207 L N 0.022 121.063 121.223 -0.303 0.000 2.012 207 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 207 L C 2.232 179.154 176.870 0.086 0.000 1.073 207 L CA 1.841 56.696 54.840 0.025 0.000 0.748 207 L CB -0.654 41.461 42.059 0.093 0.000 0.891 207 L HN 0.510 nan 8.230 nan 0.000 0.431 208 I N -1.346 119.243 120.570 0.031 0.000 2.500 208 I HA -0.205 3.964 4.170 -0.001 0.000 0.252 208 I C 1.722 177.904 176.117 0.108 0.000 1.142 208 I CA 0.925 62.291 61.300 0.110 0.000 1.451 208 I CB -0.175 37.903 38.000 0.130 0.000 1.093 208 I HN 0.281 nan 8.210 nan 0.000 0.430 209 D N 0.544 120.944 120.400 0.000 0.000 2.104 209 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 209 D C 1.856 178.196 176.300 0.067 0.000 0.994 209 D CA 1.222 55.211 54.000 -0.018 0.000 0.830 209 D CB -0.310 40.394 40.800 -0.160 0.000 0.959 209 D HN 0.399 nan 8.370 nan 0.000 0.452 210 W N 0.925 122.235 121.300 0.017 0.000 2.333 210 W HA -0.086 4.573 4.660 -0.002 0.000 0.316 210 W C 2.464 178.980 176.519 -0.006 0.000 1.215 210 W CA 0.637 57.982 57.345 -0.001 0.000 1.278 210 W CB -1.127 28.328 29.460 -0.009 0.000 1.154 210 W HN 0.095 nan 8.180 nan 0.000 0.486 211 M N -0.115 119.631 119.600 0.244 0.000 2.117 211 M HA -0.202 4.277 4.480 -0.001 0.000 0.262 211 M C 1.796 178.126 176.300 0.051 0.000 1.065 211 M CA 1.712 57.088 55.300 0.126 0.000 1.114 211 M CB -0.792 31.882 32.600 0.123 0.000 1.361 211 M HN 0.011 nan 8.290 nan 0.000 0.408 212 E N 0.523 120.740 120.200 0.028 0.000 2.153 212 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 212 E C 1.886 178.458 176.600 -0.047 0.000 0.988 212 E CA 1.219 57.563 56.400 -0.092 0.000 0.811 212 E CB -0.187 29.444 29.700 -0.115 0.000 0.746 212 E HN 0.528 nan 8.360 nan 0.000 0.466 213 A N 1.538 124.375 122.820 0.027 0.000 2.235 213 A HA -0.070 4.250 4.320 -0.001 0.000 0.208 213 A C 0.631 178.231 177.584 0.028 0.000 1.172 213 A CA -0.035 52.024 52.037 0.036 0.000 0.786 213 A CB -0.163 18.890 19.000 0.089 0.000 0.804 213 A HN 0.091 nan 8.150 nan 0.000 0.479 214 D N 0.151 120.564 120.400 0.022 0.000 2.667 214 D HA -0.067 4.573 4.640 -0.001 0.000 0.226 214 D C 0.832 177.136 176.300 0.006 0.000 1.137 214 D CA 0.716 54.724 54.000 0.014 0.000 0.855 214 D CB 0.624 41.425 40.800 0.001 0.000 1.194 214 D HN 0.085 nan 8.370 nan 0.000 0.492 215 K N 2.176 122.583 120.400 0.012 0.000 2.402 215 K HA 0.098 4.418 4.320 -0.001 0.000 0.203 215 K C 0.469 177.077 176.600 0.013 0.000 1.077 215 K CA 0.173 56.467 56.287 0.012 0.000 1.051 215 K CB 0.715 33.227 32.500 0.021 0.000 0.907 215 K HN 0.382 nan 8.250 nan 0.000 0.554 216 V N -2.291 117.630 119.914 0.013 0.000 2.838 216 V HA 0.615 4.735 4.120 -0.001 0.000 0.363 216 V C 0.326 176.419 176.094 -0.002 0.000 1.324 216 V CA -0.253 62.055 62.300 0.014 0.000 1.220 216 V CB 0.508 32.352 31.823 0.035 0.000 1.328 216 V HN -0.011 nan 8.190 nan 0.000 0.595 217 A N -0.177 122.638 122.820 -0.008 0.000 2.594 217 A HA 0.700 5.019 4.320 -0.001 0.000 0.292 217 A C 1.621 179.192 177.584 -0.021 0.000 1.026 217 A CA 0.495 52.523 52.037 -0.016 0.000 0.983 217 A CB 0.129 19.119 19.000 -0.016 0.000 1.233 217 A HN 0.763 nan 8.150 nan 0.000 0.519 218 G N 1.517 110.306 108.800 -0.019 0.000 2.422 218 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.218 218 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.218 218 G C -0.464 174.419 174.900 -0.029 0.000 1.146 218 G CA 1.264 46.349 45.100 -0.025 0.000 0.769 218 G HN 0.486 nan 8.290 nan 0.000 0.547 219 P HA 0.206 nan 4.420 nan 0.000 0.253 219 P C 0.772 178.052 177.300 -0.033 0.000 1.260 219 P CA 0.252 63.335 63.100 -0.029 0.000 0.800 219 P CB 0.237 31.923 31.700 -0.023 0.000 1.162 220 L N -1.635 119.568 121.223 -0.033 0.000 2.665 220 L HA 0.271 4.610 4.340 -0.001 0.000 0.201 220 L C 2.165 179.014 176.870 -0.035 0.000 1.805 220 L CA -0.670 54.150 54.840 -0.033 0.000 3.015 220 L CB -0.929 41.112 42.059 -0.030 0.000 2.866 220 L HN -0.288 nan 8.230 nan 0.000 0.765 221 L N -0.045 121.164 121.223 -0.023 0.000 2.079 221 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 221 L C 2.768 179.616 176.870 -0.037 0.000 1.081 221 L CA 1.387 56.217 54.840 -0.017 0.000 0.752 221 L CB -0.620 41.453 42.059 0.023 0.000 0.896 221 L HN 0.422 nan 8.230 nan 0.000 0.433 222 R N 0.214 120.692 120.500 -0.036 0.000 2.091 222 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 222 R C 2.547 178.808 176.300 -0.065 0.000 1.136 222 R CA 1.769 57.840 56.100 -0.048 0.000 0.959 222 R CB -0.542 29.732 30.300 -0.043 0.000 0.856 222 R HN 0.506 nan 8.270 nan 0.000 0.437 223 S N 0.005 115.668 115.700 -0.061 0.000 2.469 223 S HA -0.058 4.411 4.470 -0.001 0.000 0.238 223 S C 1.540 176.084 174.600 -0.094 0.000 0.998 223 S CA 1.041 59.200 58.200 -0.069 0.000 0.957 223 S CB 0.203 63.369 63.200 -0.056 0.000 0.764 223 S HN 0.361 nan 8.310 nan 0.000 0.514 224 A N -0.029 122.722 122.820 -0.115 0.000 2.589 224 A HA 0.620 4.940 4.320 -0.001 0.000 0.283 224 A C 0.058 177.495 177.584 -0.245 0.000 1.187 224 A CA -0.544 51.395 52.037 -0.162 0.000 0.957 224 A CB 0.018 18.930 19.000 -0.148 0.000 1.175 224 A HN 0.407 nan 8.150 nan 0.000 0.532 225 L N 1.699 122.792 121.223 -0.217 0.000 2.331 225 L HA 0.493 4.832 4.340 -0.001 0.000 0.278 225 L C -2.268 174.391 176.870 -0.350 0.000 1.106 225 L CA -1.463 53.200 54.840 -0.295 0.000 0.824 225 L CB 0.591 42.576 42.059 -0.123 0.000 1.142 225 L HN 0.080 nan 8.230 nan 0.000 0.443 226 P HA 0.373 nan 4.420 nan 0.000 0.277 226 P C -1.267 175.907 177.300 -0.209 0.000 1.271 226 P CA -0.597 62.209 63.100 -0.490 0.000 0.795 226 P CB 0.578 31.794 31.700 -0.807 0.000 1.101 227 A N 0.028 122.802 122.820 -0.077 0.000 2.304 227 A HA 0.511 4.830 4.320 -0.001 0.000 0.271 227 A C 1.378 179.056 177.584 0.156 0.000 1.091 227 A CA 0.328 52.385 52.037 0.034 0.000 0.812 227 A CB -0.900 18.105 19.000 0.008 0.000 1.056 227 A HN 0.826 nan 8.150 nan 0.000 0.489 228 G N -0.791 108.089 108.800 0.134 0.000 2.302 228 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.263 228 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.263 228 G C 0.077 175.102 174.900 0.208 0.000 0.995 228 G CA 0.661 45.850 45.100 0.148 0.000 0.622 228 G HN 0.771 nan 8.290 nan 0.000 0.538 229 W N 0.669 121.942 121.300 -0.045 0.000 2.210 229 W HA 0.598 5.256 4.660 -0.002 0.000 0.330 229 W C 0.652 177.182 176.519 0.018 0.000 1.334 229 W CA -0.696 56.620 57.345 -0.048 0.000 1.227 229 W CB -0.058 29.323 29.460 -0.132 0.000 1.178 229 W HN 0.154 nan 8.180 nan 0.000 0.560 230 F N 5.593 125.544 119.950 0.001 0.000 2.384 230 F HA 0.548 5.075 4.527 -0.001 0.000 0.338 230 F C -0.577 175.249 175.800 0.044 0.000 1.103 230 F CA -1.222 56.781 58.000 0.005 0.000 1.157 230 F CB 0.545 39.517 39.000 -0.047 0.000 1.167 230 F HN 0.143 nan 8.300 nan 0.000 0.529 231 I N 5.103 125.308 120.570 -0.608 0.000 2.610 231 I HA 0.686 4.855 4.170 -0.001 0.000 0.289 231 I C -1.788 174.002 176.117 -0.545 0.000 1.163 231 I CA -0.264 60.851 61.300 -0.308 0.000 1.044 231 I CB 1.641 39.576 38.000 -0.109 0.000 1.251 231 I HN 0.751 nan 8.210 nan 0.000 0.424 232 A N 5.587 128.298 122.820 -0.181 0.000 2.335 232 A HA 0.850 5.169 4.320 -0.001 0.000 0.304 232 A C -1.527 176.078 177.584 0.035 0.000 1.118 232 A CA -0.336 51.661 52.037 -0.067 0.000 0.757 232 A CB 0.764 19.853 19.000 0.149 0.000 1.188 232 A HN 0.745 nan 8.150 nan 0.000 0.460 233 D N 0.857 121.266 120.400 0.015 0.000 2.664 233 D HA 0.757 5.397 4.640 -0.001 0.000 0.292 233 D C -0.972 175.341 176.300 0.022 0.000 1.214 233 D CA -0.679 53.338 54.000 0.027 0.000 0.932 233 D CB 1.132 41.938 40.800 0.010 0.000 1.420 233 D HN 0.296 nan 8.370 nan 0.000 0.471 234 K N -0.227 120.182 120.400 0.014 0.000 2.588 234 K HA 0.538 4.857 4.320 -0.001 0.000 0.250 234 K C -1.247 175.350 176.600 -0.003 0.000 0.972 234 K CA -0.353 55.937 56.287 0.005 0.000 0.821 234 K CB 1.599 34.105 32.500 0.009 0.000 1.249 234 K HN 0.620 nan 8.250 nan 0.000 0.442 235 S N 1.253 116.948 115.700 -0.008 0.000 2.745 235 S HA 0.930 5.400 4.470 -0.001 0.000 0.292 235 S C 0.122 174.728 174.600 0.011 0.000 1.133 235 S CA -0.483 57.711 58.200 -0.010 0.000 0.998 235 S CB 1.670 64.859 63.200 -0.018 0.000 1.087 235 S HN 0.758 nan 8.310 nan 0.000 0.551 236 G N -0.976 107.841 108.800 0.030 0.000 2.733 236 G HA2 0.722 4.682 3.960 -0.001 0.000 0.297 236 G HA3 0.722 4.682 3.960 -0.001 0.000 0.297 236 G C -1.355 173.575 174.900 0.050 0.000 1.422 236 G CA -0.509 44.627 45.100 0.059 0.000 0.942 236 G HN 1.135 nan 8.290 nan 0.000 0.510 237 A N -0.121 122.716 122.820 0.029 0.000 2.435 237 A HA 1.034 5.353 4.320 -0.001 0.000 0.304 237 A C 0.229 177.833 177.584 0.033 0.000 1.064 237 A CA 0.011 52.063 52.037 0.024 0.000 0.727 237 A CB 1.986 20.976 19.000 -0.016 0.000 1.284 237 A HN 1.967 nan 8.150 nan 0.000 0.415 238 G N -0.297 108.529 108.800 0.044 0.000 2.911 238 G HA2 0.592 4.552 3.960 -0.001 0.000 0.299 238 G HA3 0.592 4.552 3.960 -0.001 0.000 0.299 238 G C -1.051 173.871 174.900 0.036 0.000 1.283 238 G CA -0.613 44.513 45.100 0.044 0.000 0.805 238 G HN 0.663 nan 8.290 nan 0.000 0.548 239 E N -0.034 120.187 120.200 0.036 0.000 2.371 239 E HA 0.335 4.685 4.350 -0.001 0.000 0.257 239 E C -0.162 176.461 176.600 0.038 0.000 1.134 239 E CA -0.279 56.139 56.400 0.031 0.000 0.919 239 E CB 0.920 30.636 29.700 0.027 0.000 1.025 239 E HN 0.524 nan 8.360 nan 0.000 0.438 240 R N -0.260 120.260 120.500 0.033 0.000 3.531 240 R HA -0.226 4.113 4.340 -0.001 0.000 0.280 240 R C 0.840 177.167 176.300 0.046 0.000 1.130 240 R CA 0.453 56.575 56.100 0.036 0.000 0.757 240 R CB -2.051 28.271 30.300 0.037 0.000 1.218 240 R HN 1.054 nan 8.270 nan 0.000 0.454 241 G N -0.892 107.934 108.800 0.043 0.000 2.184 241 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.264 241 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.264 241 G C 0.114 175.053 174.900 0.065 0.000 0.975 241 G CA 0.465 45.594 45.100 0.048 0.000 0.642 241 G HN 1.031 nan 8.290 nan 0.000 0.536 242 S N -0.485 115.260 115.700 0.075 0.000 2.533 242 S HA 0.671 5.140 4.470 -0.001 0.000 0.282 242 S C 0.114 174.772 174.600 0.097 0.000 1.304 242 S CA 0.562 58.827 58.200 0.107 0.000 1.063 242 S CB 2.100 65.371 63.200 0.118 0.000 0.881 242 S HN 0.924 nan 8.310 nan 0.000 0.493 243 R N 1.005 121.573 120.500 0.114 0.000 2.764 243 R HA 0.828 5.167 4.340 -0.001 0.000 0.270 243 R C -0.260 176.101 176.300 0.101 0.000 1.014 243 R CA 0.284 56.433 56.100 0.083 0.000 0.904 243 R CB 1.826 32.150 30.300 0.040 0.000 1.236 243 R HN 1.177 nan 8.270 nan 0.000 0.466 244 G N 1.051 109.876 108.800 0.041 0.000 2.349 244 G HA2 0.457 4.416 3.960 -0.001 0.000 0.294 244 G HA3 0.457 4.416 3.960 -0.001 0.000 0.294 244 G C -1.949 172.864 174.900 -0.145 0.000 1.380 244 G CA -0.317 44.725 45.100 -0.097 0.000 0.811 244 G HN 0.663 nan 8.290 nan 0.000 0.519 245 I N -0.057 120.343 120.570 -0.283 0.000 2.841 245 I HA 0.712 4.881 4.170 -0.001 0.000 0.298 245 I C -1.079 174.903 176.117 -0.225 0.000 1.304 245 I CA -1.435 59.759 61.300 -0.176 0.000 1.019 245 I CB 2.212 40.157 38.000 -0.091 0.000 1.282 245 I HN 0.803 nan 8.210 nan 0.000 0.432 246 I N 4.240 124.747 120.570 -0.105 0.000 2.603 246 I HA 0.987 5.156 4.170 -0.001 0.000 0.300 246 I C -1.074 175.052 176.117 0.015 0.000 1.017 246 I CA -0.438 60.834 61.300 -0.046 0.000 1.098 246 I CB 1.919 39.924 38.000 0.008 0.000 1.279 246 I HN 0.698 nan 8.210 nan 0.000 0.437 247 A N 4.013 126.862 122.820 0.049 0.000 2.577 247 A HA 0.831 5.150 4.320 -0.001 0.000 0.297 247 A C -1.227 176.434 177.584 0.129 0.000 1.060 247 A CA -0.420 51.669 52.037 0.087 0.000 0.697 247 A CB 1.451 20.503 19.000 0.085 0.000 1.281 247 A HN 1.297 nan 8.150 nan 0.000 0.402 248 A N 1.678 124.598 122.820 0.167 0.000 2.288 248 A HA 0.840 5.159 4.320 -0.001 0.000 0.320 248 A C -0.282 177.484 177.584 0.303 0.000 1.217 248 A CA -0.216 51.948 52.037 0.212 0.000 0.840 248 A CB 0.214 19.331 19.000 0.195 0.000 1.179 248 A HN 2.178 nan 8.150 nan 0.000 0.504 249 L N 0.276 121.684 121.223 0.309 0.000 2.502 249 L HA 1.075 5.415 4.340 -0.001 0.000 0.253 249 L C -0.194 176.802 176.870 0.210 0.000 1.070 249 L CA -0.492 54.541 54.840 0.321 0.000 0.871 249 L CB 1.892 44.118 42.059 0.277 0.000 1.487 249 L HN 1.400 nan 8.230 nan 0.000 0.408 250 G N -0.216 108.523 108.800 -0.101 0.000 2.316 250 G HA2 0.409 4.368 3.960 -0.001 0.000 0.296 250 G HA3 0.409 4.368 3.960 -0.001 0.000 0.296 250 G C -3.445 170.666 174.900 -1.315 0.000 1.399 250 G CA -0.485 44.202 45.100 -0.688 0.000 0.833 250 G HN 0.586 nan 8.290 nan 0.000 0.565 251 P HA 0.300 nan 4.420 nan 0.000 0.274 251 P C -0.682 176.276 177.300 -0.570 0.000 1.237 251 P CA 0.481 62.672 63.100 -1.515 0.000 0.793 251 P CB 0.767 31.975 31.700 -0.820 0.000 0.977 252 D N 0.522 120.743 120.400 -0.299 0.000 2.800 252 D HA -0.168 4.471 4.640 -0.001 0.000 0.232 252 D C 1.080 177.336 176.300 -0.074 0.000 1.137 252 D CA 1.786 55.722 54.000 -0.107 0.000 0.718 252 D CB -2.017 38.726 40.800 -0.096 0.000 1.084 252 D HN 0.858 nan 8.370 nan 0.000 0.432 253 G N -0.459 108.327 108.800 -0.024 0.000 2.166 253 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 253 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 253 G C 0.206 175.103 174.900 -0.005 0.000 0.986 253 G CA 0.990 46.142 45.100 0.087 0.000 0.683 253 G HN 0.502 nan 8.290 nan 0.000 0.527 254 K N 0.730 121.050 120.400 -0.133 0.000 2.378 254 K HA 0.492 4.811 4.320 -0.001 0.000 0.252 254 K C -2.723 173.699 176.600 -0.295 0.000 0.931 254 K CA -2.126 53.975 56.287 -0.310 0.000 0.794 254 K CB 3.135 35.500 32.500 -0.223 0.000 1.181 254 K HN -0.012 nan 8.250 nan 0.000 0.425 255 P HA 0.048 nan 4.420 nan 0.000 0.281 255 P C -0.193 177.062 177.300 -0.075 0.000 1.252 255 P CA -0.203 62.809 63.100 -0.146 0.000 0.778 255 P CB 1.304 32.891 31.700 -0.188 0.000 0.895 256 S N 2.493 118.229 115.700 0.061 0.000 2.687 256 S HA 0.285 4.754 4.470 -0.001 0.000 0.247 256 S C 0.585 175.230 174.600 0.075 0.000 1.050 256 S CA -0.407 57.827 58.200 0.057 0.000 1.063 256 S CB 0.341 63.593 63.200 0.087 0.000 1.039 256 S HN 0.372 nan 8.310 nan 0.000 0.580 257 R N 0.071 120.675 120.500 0.173 0.000 2.740 257 R HA 0.635 4.974 4.340 -0.001 0.000 0.273 257 R C -1.585 174.803 176.300 0.146 0.000 0.998 257 R CA -0.631 55.534 56.100 0.109 0.000 0.900 257 R CB 1.796 32.119 30.300 0.038 0.000 1.223 257 R HN 0.202 nan 8.270 nan 0.000 0.466 258 I N 2.070 122.687 120.570 0.077 0.000 2.404 258 I HA 0.401 4.570 4.170 -0.001 0.000 0.293 258 I C -0.613 175.542 176.117 0.064 0.000 0.992 258 I CA -0.986 60.363 61.300 0.082 0.000 1.149 258 I CB 2.060 40.087 38.000 0.046 0.000 1.315 258 I HN 0.180 nan 8.210 nan 0.000 0.446 259 V N 7.050 127.021 119.914 0.095 0.000 2.604 259 V HA 0.536 4.655 4.120 -0.001 0.000 0.305 259 V C -0.408 175.707 176.094 0.035 0.000 1.043 259 V CA -0.611 61.742 62.300 0.087 0.000 0.888 259 V CB 2.542 34.486 31.823 0.203 0.000 0.995 259 V HN 0.399 nan 8.190 nan 0.000 0.429 260 V N 5.884 125.793 119.914 -0.009 0.000 2.686 260 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 260 V C -0.750 175.278 176.094 -0.111 0.000 1.065 260 V CA -0.353 61.885 62.300 -0.103 0.000 0.894 260 V CB 2.004 33.790 31.823 -0.062 0.000 1.004 260 V HN 0.707 nan 8.190 nan 0.000 0.424 261 I N 4.820 125.215 120.570 -0.292 0.000 2.499 261 I HA 0.559 4.728 4.170 -0.001 0.000 0.288 261 I C -1.465 174.322 176.117 -0.549 0.000 1.048 261 I CA -0.531 60.633 61.300 -0.227 0.000 1.062 261 I CB 2.175 40.126 38.000 -0.082 0.000 1.238 261 I HN 0.473 nan 8.210 nan 0.000 0.426 262 Y N 3.010 123.126 120.300 -0.307 0.000 2.524 262 Y HA 0.696 5.244 4.550 -0.002 0.000 0.344 262 Y C 0.223 175.811 175.900 -0.521 0.000 1.012 262 Y CA -0.837 56.980 58.100 -0.472 0.000 1.068 262 Y CB 2.444 40.446 38.460 -0.763 0.000 1.249 262 Y HN 0.385 nan 8.280 nan 0.000 0.468 263 T N 0.891 115.434 114.554 -0.020 0.000 2.956 263 T HA 0.630 4.979 4.350 -0.001 0.000 0.312 263 T C -1.413 173.437 174.700 0.251 0.000 1.151 263 T CA -0.321 61.848 62.100 0.116 0.000 1.024 263 T CB 1.410 70.326 68.868 0.080 0.000 1.140 263 T HN 0.691 nan 8.240 nan 0.000 0.473 264 T N 1.575 116.323 114.554 0.323 0.000 2.932 264 T HA 0.617 4.966 4.350 -0.001 0.000 0.318 264 T C 0.759 175.561 174.700 0.170 0.000 1.265 264 T CA 0.903 63.150 62.100 0.246 0.000 1.036 264 T CB 0.963 70.004 68.868 0.288 0.000 1.209 264 T HN 1.695 nan 8.240 nan 0.000 0.484 265 G N 1.886 110.752 108.800 0.110 0.000 2.213 265 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 265 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 265 G C 0.462 175.402 174.900 0.066 0.000 0.991 265 G CA 0.566 45.712 45.100 0.076 0.000 0.629 265 G HN 1.152 nan 8.290 nan 0.000 0.517 266 S N -0.365 115.378 115.700 0.073 0.000 2.600 266 S HA 0.554 5.023 4.470 -0.001 0.000 0.265 266 S C 1.368 175.993 174.600 0.042 0.000 1.325 266 S CA 0.839 59.072 58.200 0.056 0.000 1.002 266 S CB 1.040 64.274 63.200 0.057 0.000 0.921 266 S HN 0.314 nan 8.310 nan 0.000 0.554 267 Q N 1.040 120.859 119.800 0.033 0.000 2.422 267 Q HA 0.324 4.663 4.340 -0.001 0.000 0.255 267 Q C 1.167 177.179 176.000 0.021 0.000 0.864 267 Q CA 0.494 56.312 55.803 0.025 0.000 0.968 267 Q CB -0.898 27.854 28.738 0.022 0.000 1.130 267 Q HN 0.792 nan 8.270 nan 0.000 0.556 268 A N 1.762 124.594 122.820 0.020 0.000 2.665 268 A HA -0.038 4.281 4.320 -0.001 0.000 0.267 268 A C 0.712 178.304 177.584 0.013 0.000 1.243 268 A CA 1.059 53.104 52.037 0.014 0.000 1.029 268 A CB -0.412 18.596 19.000 0.013 0.000 1.110 268 A HN 0.206 nan 8.150 nan 0.000 0.538 269 T N -1.186 113.373 114.554 0.008 0.000 2.813 269 T HA 0.269 4.618 4.350 -0.001 0.000 0.297 269 T C 1.322 176.026 174.700 0.006 0.000 1.036 269 T CA 0.469 62.573 62.100 0.006 0.000 1.044 269 T CB 0.337 69.206 68.868 0.003 0.000 0.993 269 T HN 0.731 nan 8.240 nan 0.000 0.535 270 M N 2.251 121.853 119.600 0.005 0.000 2.159 270 M HA -0.045 4.434 4.480 -0.001 0.000 0.263 270 M C 1.468 177.766 176.300 -0.002 0.000 1.063 270 M CA 1.953 57.255 55.300 0.003 0.000 1.110 270 M CB -0.589 32.011 32.600 0.001 0.000 1.374 270 M HN 0.620 nan 8.290 nan 0.000 0.411 271 D N 0.222 120.620 120.400 -0.003 0.000 2.144 271 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 271 D C 1.923 178.218 176.300 -0.009 0.000 0.978 271 D CA 1.538 55.534 54.000 -0.007 0.000 0.833 271 D CB -0.357 40.438 40.800 -0.007 0.000 0.961 271 D HN 0.588 nan 8.370 nan 0.000 0.470 272 E N 0.563 120.760 120.200 -0.005 0.000 2.085 272 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 272 E C 2.256 178.852 176.600 -0.006 0.000 0.994 272 E CA 0.814 57.211 56.400 -0.006 0.000 0.801 272 E CB 0.128 29.828 29.700 -0.001 0.000 0.743 272 E HN 0.235 nan 8.360 nan 0.000 0.453 273 R N 0.626 121.126 120.500 -0.001 0.000 2.080 273 R HA -0.123 4.217 4.340 -0.001 0.000 0.236 273 R C 2.118 178.411 176.300 -0.011 0.000 1.137 273 R CA 1.393 57.493 56.100 0.000 0.000 0.943 273 R CB -0.531 29.774 30.300 0.009 0.000 0.846 273 R HN 0.174 nan 8.270 nan 0.000 0.431 274 N N 0.842 119.534 118.700 -0.013 0.000 2.006 274 N HA -0.193 4.546 4.740 -0.001 0.000 0.196 274 N C 1.668 177.161 175.510 -0.027 0.000 1.057 274 N CA 1.086 54.123 53.050 -0.021 0.000 0.853 274 N CB -0.597 37.878 38.487 -0.019 0.000 1.051 274 N HN 0.019 nan 8.380 nan 0.000 0.423 275 R N 1.171 121.655 120.500 -0.025 0.000 2.288 275 R HA -0.239 4.100 4.340 -0.001 0.000 0.239 275 R C 2.048 178.326 176.300 -0.037 0.000 1.109 275 R CA 1.979 58.061 56.100 -0.030 0.000 0.896 275 R CB -0.968 29.319 30.300 -0.023 0.000 0.967 275 R HN 0.362 nan 8.270 nan 0.000 0.420 276 Q N -0.354 119.425 119.800 -0.034 0.000 2.061 276 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 276 Q C 2.414 178.378 176.000 -0.059 0.000 0.984 276 Q CA 2.158 57.934 55.803 -0.044 0.000 0.846 276 Q CB -0.339 28.378 28.738 -0.035 0.000 0.902 276 Q HN 0.538 nan 8.270 nan 0.000 0.421 277 I N 0.369 120.907 120.570 -0.053 0.000 2.179 277 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 277 I C 2.308 178.388 176.117 -0.062 0.000 1.088 277 I CA 1.071 62.334 61.300 -0.061 0.000 1.357 277 I CB -0.440 37.530 38.000 -0.050 0.000 1.051 277 I HN 0.065 nan 8.210 nan 0.000 0.409 278 A N 0.147 122.934 122.820 -0.054 0.000 1.972 278 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 278 A C 2.185 179.728 177.584 -0.068 0.000 1.169 278 A CA 1.671 53.674 52.037 -0.057 0.000 0.635 278 A CB -0.520 18.447 19.000 -0.054 0.000 0.810 278 A HN 0.415 nan 8.150 nan 0.000 0.446 279 E N -0.106 120.052 120.200 -0.070 0.000 2.023 279 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 279 E C 1.766 178.311 176.600 -0.091 0.000 1.003 279 E CA 1.517 57.871 56.400 -0.076 0.000 0.809 279 E CB -0.281 29.377 29.700 -0.069 0.000 0.755 279 E HN 0.659 nan 8.360 nan 0.000 0.449 280 I N 0.226 120.728 120.570 -0.114 0.000 2.315 280 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 280 I C 2.246 178.295 176.117 -0.112 0.000 1.125 280 I CA 1.245 62.447 61.300 -0.164 0.000 1.392 280 I CB -0.370 37.477 38.000 -0.256 0.000 1.065 280 I HN 0.237 nan 8.210 nan 0.000 0.424 281 G N -0.072 108.689 108.800 -0.066 0.000 2.441 281 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.212 281 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.212 281 G C 1.865 176.734 174.900 -0.051 0.000 1.164 281 G CA 0.548 45.639 45.100 -0.015 0.000 0.811 281 G HN 0.448 nan 8.290 nan 0.000 0.535 282 A N 0.793 123.559 122.820 -0.090 0.000 1.986 282 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 282 A C 2.559 180.063 177.584 -0.134 0.000 1.171 282 A CA 2.346 54.306 52.037 -0.129 0.000 0.640 282 A CB -0.698 18.231 19.000 -0.119 0.000 0.811 282 A HN 0.400 nan 8.150 nan 0.000 0.451 283 S N -0.122 115.521 115.700 -0.094 0.000 2.344 283 S HA -0.130 4.340 4.470 -0.001 0.000 0.217 283 S C 1.764 176.349 174.600 -0.026 0.000 1.033 283 S CA 1.711 59.866 58.200 -0.075 0.000 1.017 283 S CB -0.472 62.700 63.200 -0.046 0.000 0.941 283 S HN 0.819 nan 8.310 nan 0.000 0.430 284 L N -0.131 121.145 121.223 0.087 0.000 2.599 284 L HA 0.365 4.704 4.340 -0.001 0.000 0.230 284 L C 1.669 178.760 176.870 0.367 0.000 1.141 284 L CA 0.753 55.744 54.840 0.252 0.000 0.877 284 L CB -0.539 41.715 42.059 0.324 0.000 1.009 284 L HN 0.198 nan 8.230 nan 0.000 0.447 285 I N 0.490 121.151 120.570 0.153 0.000 2.233 285 I HA -0.157 4.012 4.170 -0.001 0.000 0.243 285 I C 2.527 178.618 176.117 -0.043 0.000 1.093 285 I CA 1.199 62.496 61.300 -0.005 0.000 1.380 285 I CB -0.799 37.008 38.000 -0.323 0.000 1.067 285 I HN 0.456 nan 8.210 nan 0.000 0.413 286 K N 0.337 120.641 120.400 -0.160 0.000 2.009 286 K HA -0.177 4.142 4.320 -0.001 0.000 0.210 286 K C 1.300 177.859 176.600 -0.068 0.000 1.049 286 K CA 1.513 57.661 56.287 -0.232 0.000 0.929 286 K CB -0.150 32.052 32.500 -0.497 0.000 0.714 286 K HN 0.461 nan 8.250 nan 0.000 0.440 287 H N -1.054 118.111 119.070 0.159 0.000 2.610 287 H HA 0.020 4.576 4.556 -0.000 0.000 0.302 287 H C 0.080 175.563 175.328 0.257 0.000 1.063 287 H CA -0.939 55.211 56.048 0.170 0.000 1.159 287 H CB -0.096 29.731 29.762 0.109 0.000 1.427 287 H HN 0.281 nan 8.280 nan 0.000 0.553 288 W N 0.000 121.415 121.300 0.192 0.000 2.388 288 W HA 0.000 4.661 4.660 0.002 0.000 0.303 288 W CA 0.000 57.468 57.345 0.205 0.000 1.226 288 W CB 0.000 29.641 29.460 0.302 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535