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 1x8l_1_B DATA FIRST_RESID 8 DATA SEQUENCE PFPYEFRELN PEEDKLVKAN LGAFPTTYVK LGPKGYMVYR PYLKDAANIY DATA SEQUENCE NMPLRPTDVF VASYQRSGTT MTQELVWLIE NDLNFEAAKT YMSLRYIYLD DATA SEQUENCE GFMIYDPEKQ EEYNDILPNP ENLDMERYLG LLEYSSRPGS SLLAAVPPTE DATA SEQUENCE KRFVKTHLPL SLMPPNMLDT VKMVYLARDP RDVAVSSFHH ARLLYLLNKQ DATA SEQUENCE SNFKDFWEMF HRGLYTLTPY FEHVKEAWAK RHDPNMLFLF YEDYLKDLPG DATA SEQUENCE SIARIADFLG KKLSEEQIQR LSEHLNFEKF KNNGAVNMED YREIGILADG DATA SEQUENCE EHFIRKGKAG CWRDYFDEEM TKQAEKWIKD NLKDTDLRYP NM 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.348 177.300 0.080 0.000 1.155 8 P CA 0.000 63.163 63.100 0.105 0.000 0.800 8 P CB 0.000 31.759 31.700 0.099 0.000 0.726 9 F N 4.324 124.209 119.950 -0.108 0.000 2.502 9 F HA 0.273 4.800 4.527 -0.001 0.000 0.371 9 F C -0.776 174.820 175.800 -0.340 0.000 1.083 9 F CA -1.547 56.276 58.000 -0.295 0.000 1.174 9 F CB 0.935 39.848 39.000 -0.144 0.000 1.096 9 F HN -0.014 nan 8.300 nan 0.000 0.545 10 P HA -0.037 nan 4.420 nan 0.000 0.245 10 P C -0.843 176.003 177.300 -0.758 0.000 1.206 10 P CA 0.787 63.420 63.100 -0.779 0.000 0.781 10 P CB -0.045 31.154 31.700 -0.835 0.000 0.994 11 Y N 0.224 120.056 120.300 -0.782 0.000 2.420 11 Y HA 0.385 4.934 4.550 -0.001 0.000 0.334 11 Y C 1.100 176.941 175.900 -0.099 0.000 1.094 11 Y CA -1.243 56.599 58.100 -0.429 0.000 1.126 11 Y CB 1.312 39.485 38.460 -0.478 0.000 1.217 11 Y HN -0.242 nan 8.280 nan 0.000 0.462 12 E N 2.240 122.558 120.200 0.196 0.000 2.222 12 E HA 0.319 4.669 4.350 -0.001 0.000 0.267 12 E C -1.196 175.560 176.600 0.259 0.000 0.963 12 E CA -0.776 55.736 56.400 0.186 0.000 0.837 12 E CB 2.132 31.858 29.700 0.043 0.000 1.183 12 E HN 0.517 nan 8.360 nan 0.000 0.403 13 F N -0.716 119.327 119.950 0.155 0.000 2.523 13 F HA 0.721 5.248 4.527 -0.001 0.000 0.329 13 F C -0.164 175.690 175.800 0.090 0.000 1.061 13 F CA -1.180 56.901 58.000 0.135 0.000 0.967 13 F CB 1.230 40.331 39.000 0.169 0.000 1.218 13 F HN 0.328 nan 8.300 nan 0.000 0.480 14 R N 0.720 121.289 120.500 0.115 0.000 2.807 14 R HA 0.518 4.857 4.340 -0.001 0.000 0.276 14 R C -1.122 175.300 176.300 0.202 0.000 0.979 14 R CA -1.029 55.080 56.100 0.015 0.000 0.928 14 R CB 1.636 31.933 30.300 -0.005 0.000 1.191 14 R HN 0.514 nan 8.270 nan 0.000 0.471 15 E N 1.895 122.183 120.200 0.147 0.000 2.390 15 E HA 0.108 4.458 4.350 -0.001 0.000 0.261 15 E C 0.136 176.794 176.600 0.097 0.000 1.076 15 E CA -0.304 56.191 56.400 0.159 0.000 0.905 15 E CB 0.625 30.397 29.700 0.120 0.000 0.984 15 E HN 0.408 nan 8.360 nan 0.000 0.427 16 L N 2.807 124.087 121.223 0.095 0.000 2.490 16 L HA -0.076 4.263 4.340 -0.001 0.000 0.274 16 L C 0.992 177.883 176.870 0.035 0.000 1.201 16 L CA -0.302 54.570 54.840 0.053 0.000 0.869 16 L CB -0.316 41.778 42.059 0.058 0.000 1.123 16 L HN 0.506 nan 8.230 nan 0.000 0.484 17 N N 3.876 122.583 118.700 0.012 0.000 2.354 17 N HA 0.150 4.890 4.740 -0.001 0.000 0.246 17 N C -2.114 173.399 175.510 0.005 0.000 1.285 17 N CA -1.536 51.516 53.050 0.004 0.000 0.925 17 N CB -0.052 38.429 38.487 -0.010 0.000 1.174 17 N HN 0.180 nan 8.380 nan 0.000 0.478 18 P HA -0.202 nan 4.420 nan 0.000 0.216 18 P C 1.070 178.369 177.300 -0.003 0.000 1.153 18 P CA 1.474 64.576 63.100 0.005 0.000 0.858 18 P CB 0.115 31.817 31.700 0.002 0.000 0.789 19 E N 0.126 120.318 120.200 -0.014 0.000 2.072 19 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 19 E C 1.850 178.429 176.600 -0.035 0.000 0.985 19 E CA 1.104 57.489 56.400 -0.025 0.000 0.801 19 E CB -0.181 29.499 29.700 -0.035 0.000 0.750 19 E HN 0.293 nan 8.360 nan 0.000 0.452 20 E N 0.349 120.527 120.200 -0.038 0.000 2.085 20 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 20 E C 1.801 178.390 176.600 -0.018 0.000 0.994 20 E CA 1.382 57.754 56.400 -0.047 0.000 0.801 20 E CB -0.054 29.619 29.700 -0.046 0.000 0.743 20 E HN 0.214 nan 8.360 nan 0.000 0.453 21 D N 0.356 120.760 120.400 0.007 0.000 2.123 21 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 21 D C 1.836 178.157 176.300 0.035 0.000 0.976 21 D CA 1.024 55.045 54.000 0.036 0.000 0.831 21 D CB 0.051 40.875 40.800 0.040 0.000 0.974 21 D HN 0.003 nan 8.370 nan 0.000 0.469 22 K N -0.039 120.371 120.400 0.017 0.000 2.009 22 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 22 K C 2.063 178.671 176.600 0.014 0.000 1.049 22 K CA 1.128 57.425 56.287 0.016 0.000 0.929 22 K CB -0.367 32.135 32.500 0.003 0.000 0.714 22 K HN 0.111 nan 8.250 nan 0.000 0.440 23 L N 1.017 122.235 121.223 -0.008 0.000 2.046 23 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 23 L C 2.116 178.989 176.870 0.005 0.000 1.077 23 L CA 1.339 56.165 54.840 -0.023 0.000 0.747 23 L CB -0.301 41.715 42.059 -0.072 0.000 0.896 23 L HN 0.100 nan 8.230 nan 0.000 0.432 24 V N -0.220 119.711 119.914 0.029 0.000 2.270 24 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 24 V C 2.641 178.818 176.094 0.138 0.000 1.043 24 V CA 1.893 64.252 62.300 0.099 0.000 1.014 24 V CB -0.785 31.132 31.823 0.157 0.000 0.645 24 V HN 0.455 nan 8.190 nan 0.000 0.447 25 K N 0.481 120.951 120.400 0.116 0.000 2.218 25 K HA -0.199 4.121 4.320 -0.001 0.000 0.205 25 K C 2.062 178.723 176.600 0.102 0.000 1.046 25 K CA 1.662 58.016 56.287 0.113 0.000 0.933 25 K CB -0.324 32.226 32.500 0.083 0.000 0.728 25 K HN 0.457 nan 8.250 nan 0.000 0.454 26 A N 0.877 123.745 122.820 0.080 0.000 1.930 26 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 26 A C 1.765 179.409 177.584 0.100 0.000 1.175 26 A CA 1.556 53.637 52.037 0.073 0.000 0.627 26 A CB -0.342 18.685 19.000 0.044 0.000 0.815 26 A HN 0.496 nan 8.150 nan 0.000 0.443 27 N N -1.315 117.458 118.700 0.122 0.000 2.432 27 N HA 0.223 4.963 4.740 -0.001 0.000 0.174 27 N C 0.562 176.202 175.510 0.218 0.000 1.037 27 N CA 0.573 53.723 53.050 0.166 0.000 0.892 27 N CB 0.261 38.842 38.487 0.156 0.000 1.049 27 N HN 0.342 nan 8.380 nan 0.000 0.442 28 L N -0.729 120.639 121.223 0.241 0.000 3.298 28 L HA 0.364 4.703 4.340 -0.001 0.000 0.296 28 L C 1.723 178.767 176.870 0.291 0.000 1.237 28 L CA -0.240 54.784 54.840 0.306 0.000 1.038 28 L CB 0.901 43.207 42.059 0.412 0.000 1.423 28 L HN 0.040 nan 8.230 nan 0.000 0.605 29 G N 0.542 109.468 108.800 0.211 0.000 2.408 29 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 29 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 29 G C 1.684 176.673 174.900 0.148 0.000 1.150 29 G CA 0.958 46.156 45.100 0.163 0.000 0.776 29 G HN 0.398 nan 8.290 nan 0.000 0.542 30 A N 0.147 123.065 122.820 0.163 0.000 1.978 30 A HA 0.130 4.450 4.320 -0.001 0.000 0.220 30 A C 1.033 178.722 177.584 0.174 0.000 1.170 30 A CA 0.198 52.320 52.037 0.142 0.000 0.636 30 A CB -0.454 18.635 19.000 0.149 0.000 0.810 30 A HN 0.285 nan 8.150 nan 0.000 0.448 31 F N 0.771 120.772 119.950 0.085 0.000 2.543 31 F HA 0.308 4.835 4.527 -0.001 0.000 0.375 31 F C -1.496 174.315 175.800 0.018 0.000 1.075 31 F CA -2.265 55.786 58.000 0.086 0.000 1.225 31 F CB 0.948 40.045 39.000 0.162 0.000 1.099 31 F HN -0.012 nan 8.300 nan 0.000 0.561 32 P HA -0.067 nan 4.420 nan 0.000 0.217 32 P C -0.036 177.013 177.300 -0.418 0.000 1.151 32 P CA 1.073 63.828 63.100 -0.575 0.000 0.828 32 P CB -0.100 31.025 31.700 -0.958 0.000 0.788 33 T N 1.295 115.539 114.554 -0.516 0.000 2.799 33 T HA 0.266 4.616 4.350 -0.001 0.000 0.296 33 T C 0.638 175.376 174.700 0.064 0.000 0.947 33 T CA -0.020 62.004 62.100 -0.127 0.000 1.141 33 T CB 0.038 68.847 68.868 -0.098 0.000 0.891 33 T HN 0.196 nan 8.240 nan 0.000 0.533 34 T N 1.117 115.688 114.554 0.028 0.000 2.897 34 T HA 0.594 4.944 4.350 -0.001 0.000 0.278 34 T C -0.467 174.209 174.700 -0.039 0.000 0.981 34 T CA -0.829 61.273 62.100 0.004 0.000 0.973 34 T CB 0.596 69.492 68.868 0.046 0.000 1.092 34 T HN 0.471 nan 8.240 nan 0.000 0.543 35 Y N -0.480 119.887 120.300 0.112 0.000 2.453 35 Y HA 0.582 5.132 4.550 -0.000 0.000 0.326 35 Y C 0.552 176.482 175.900 0.049 0.000 1.186 35 Y CA -0.919 57.194 58.100 0.022 0.000 1.200 35 Y CB 1.911 40.334 38.460 -0.063 0.000 1.247 35 Y HN 0.719 nan 8.280 nan 0.000 0.482 36 V N -1.257 118.799 119.914 0.236 0.000 3.102 36 V HA 0.636 4.756 4.120 -0.001 0.000 0.312 36 V C -1.220 174.985 176.094 0.185 0.000 1.135 36 V CA -1.554 60.878 62.300 0.221 0.000 1.022 36 V CB 2.086 34.047 31.823 0.230 0.000 1.056 36 V HN 0.678 nan 8.190 nan 0.000 0.436 37 K N 1.813 122.324 120.400 0.185 0.000 2.185 37 K HA 0.695 5.015 4.320 -0.001 0.000 0.269 37 K C -1.446 175.271 176.600 0.195 0.000 0.987 37 K CA -0.635 55.726 56.287 0.123 0.000 0.865 37 K CB 1.852 34.380 32.500 0.046 0.000 1.090 37 K HN 0.618 nan 8.250 nan 0.000 0.450 38 L N 2.453 123.782 121.223 0.176 0.000 2.319 38 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 38 L C -0.049 176.875 176.870 0.091 0.000 1.005 38 L CA 0.713 55.691 54.840 0.230 0.000 0.828 38 L CB 1.035 43.266 42.059 0.287 0.000 1.227 38 L HN 0.873 nan 8.230 nan 0.000 0.415 39 G N 5.090 113.923 108.800 0.054 0.000 2.757 39 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.638 39 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.638 39 G C -2.210 172.641 174.900 -0.082 0.000 1.344 39 G CA -0.331 44.697 45.100 -0.120 0.000 0.855 39 G HN 0.505 nan 8.290 nan 0.000 0.537 40 P HA 0.041 nan 4.420 nan 0.000 0.223 40 P C 1.353 178.590 177.300 -0.106 0.000 1.151 40 P CA 1.306 64.376 63.100 -0.049 0.000 0.787 40 P CB 0.021 31.723 31.700 0.004 0.000 0.788 41 K N -1.092 119.197 120.400 -0.186 0.000 2.418 41 K HA 0.204 4.524 4.320 -0.001 0.000 0.195 41 K C 1.119 177.507 176.600 -0.352 0.000 1.035 41 K CA 0.576 56.676 56.287 -0.312 0.000 1.003 41 K CB -0.426 31.765 32.500 -0.514 0.000 0.793 41 K HN 0.104 nan 8.250 nan 0.000 0.494 42 G N 1.763 110.425 108.800 -0.231 0.000 2.272 42 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.280 42 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.280 42 G C -0.451 174.356 174.900 -0.154 0.000 1.067 42 G CA -0.229 44.785 45.100 -0.143 0.000 0.902 42 G HN 0.329 nan 8.290 nan 0.000 0.500 43 Y N -0.612 119.659 120.300 -0.048 0.000 2.805 43 Y HA 0.114 4.664 4.550 -0.001 0.000 0.331 43 Y C 1.716 177.574 175.900 -0.069 0.000 1.241 43 Y CA -0.159 57.913 58.100 -0.047 0.000 1.546 43 Y CB 0.400 38.844 38.460 -0.026 0.000 1.248 43 Y HN 0.198 nan 8.280 nan 0.000 0.559 44 M N 5.768 125.382 119.600 0.023 0.000 2.292 44 M HA 0.156 4.636 4.480 -0.001 0.000 0.342 44 M C -0.505 175.755 176.300 -0.068 0.000 1.538 44 M CA -0.133 55.091 55.300 -0.127 0.000 1.163 44 M CB -0.421 31.929 32.600 -0.416 0.000 1.823 44 M HN 0.456 nan 8.290 nan 0.000 0.462 45 V N 2.778 122.712 119.914 0.034 0.000 2.604 45 V HA 0.519 4.639 4.120 -0.001 0.000 0.305 45 V C -0.727 175.467 176.094 0.167 0.000 1.043 45 V CA -1.116 61.204 62.300 0.034 0.000 0.888 45 V CB 1.277 33.076 31.823 -0.040 0.000 0.995 45 V HN 0.670 nan 8.190 nan 0.000 0.429 46 Y N 2.683 123.078 120.300 0.158 0.000 2.712 46 Y HA 0.154 4.704 4.550 -0.000 0.000 0.333 46 Y C 1.995 177.910 175.900 0.025 0.000 1.225 46 Y CA 0.877 58.986 58.100 0.015 0.000 1.499 46 Y CB 0.532 38.962 38.460 -0.051 0.000 1.288 46 Y HN 0.828 nan 8.280 nan 0.000 0.575 47 R N 3.393 123.986 120.500 0.155 0.000 2.119 47 R HA -0.198 4.142 4.340 -0.001 0.000 0.246 47 R C -0.990 175.331 176.300 0.036 0.000 1.146 47 R CA 1.973 58.102 56.100 0.047 0.000 0.962 47 R CB -1.143 29.162 30.300 0.009 0.000 0.863 47 R HN 0.511 nan 8.270 nan 0.000 0.442 48 P HA -0.157 nan 4.420 nan 0.000 0.223 48 P C 0.374 177.771 177.300 0.160 0.000 1.144 48 P CA 0.883 64.021 63.100 0.064 0.000 0.783 48 P CB -0.208 31.513 31.700 0.034 0.000 0.771 49 Y N 0.702 121.004 120.300 0.003 0.000 2.193 49 Y HA -0.225 4.324 4.550 -0.001 0.000 0.285 49 Y C 1.906 177.888 175.900 0.137 0.000 1.166 49 Y CA 1.461 59.604 58.100 0.072 0.000 1.181 49 Y CB -1.030 37.439 38.460 0.015 0.000 0.976 49 Y HN -0.149 nan 8.280 nan 0.000 0.520 50 L N 0.761 122.007 121.223 0.039 0.000 2.127 50 L HA -0.265 4.074 4.340 -0.001 0.000 0.211 50 L C 2.554 179.327 176.870 -0.163 0.000 1.089 50 L CA 1.989 56.773 54.840 -0.094 0.000 0.757 50 L CB -0.749 41.201 42.059 -0.181 0.000 0.899 50 L HN 0.267 nan 8.230 nan 0.000 0.434 51 K N -0.461 119.877 120.400 -0.104 0.000 2.362 51 K HA -0.206 4.114 4.320 -0.001 0.000 0.200 51 K C 1.004 177.488 176.600 -0.193 0.000 1.046 51 K CA 1.950 58.167 56.287 -0.116 0.000 0.952 51 K CB -0.034 32.426 32.500 -0.067 0.000 0.753 51 K HN 0.173 nan 8.250 nan 0.000 0.466 52 D N -0.427 119.813 120.400 -0.267 0.000 2.469 52 D HA 0.267 4.907 4.640 -0.001 0.000 0.213 52 D C 1.487 177.524 176.300 -0.437 0.000 1.135 52 D CA 0.390 54.176 54.000 -0.357 0.000 0.834 52 D CB 0.686 41.182 40.800 -0.507 0.000 1.009 52 D HN 0.271 nan 8.370 nan 0.000 0.507 53 A N 0.686 123.144 122.820 -0.602 0.000 1.883 53 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 53 A C 2.293 179.507 177.584 -0.616 0.000 1.186 53 A CA 2.063 53.697 52.037 -0.672 0.000 0.624 53 A CB -0.833 17.781 19.000 -0.644 0.000 0.822 53 A HN 0.264 nan 8.150 nan 0.000 0.444 54 A N -0.054 122.339 122.820 -0.711 0.000 1.898 54 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 54 A C 1.912 179.463 177.584 -0.055 0.000 1.181 54 A CA 1.772 53.585 52.037 -0.373 0.000 0.620 54 A CB -0.614 18.239 19.000 -0.246 0.000 0.819 54 A HN 0.539 nan 8.150 nan 0.000 0.442 55 N N 0.231 118.867 118.700 -0.107 0.000 2.120 55 N HA -0.089 4.651 4.740 -0.001 0.000 0.188 55 N C 1.580 177.104 175.510 0.023 0.000 1.024 55 N CA 1.466 54.490 53.050 -0.044 0.000 0.852 55 N CB -0.440 37.985 38.487 -0.102 0.000 1.003 55 N HN 0.568 nan 8.380 nan 0.000 0.424 56 I N -0.438 120.148 120.570 0.027 0.000 2.252 56 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 56 I C 1.950 178.210 176.117 0.238 0.000 1.102 56 I CA 0.826 62.210 61.300 0.141 0.000 1.385 56 I CB -0.236 37.882 38.000 0.196 0.000 1.064 56 I HN 0.072 nan 8.210 nan 0.000 0.414 57 Y N 1.687 122.089 120.300 0.170 0.000 2.315 57 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 57 Y C 1.800 177.791 175.900 0.153 0.000 1.154 57 Y CA 1.519 59.766 58.100 0.244 0.000 1.229 57 Y CB -0.094 38.626 38.460 0.432 0.000 0.980 57 Y HN 0.207 nan 8.280 nan 0.000 0.540 58 N N 0.405 119.213 118.700 0.180 0.000 2.234 58 N HA 0.113 4.853 4.740 -0.001 0.000 0.227 58 N C -0.296 175.246 175.510 0.053 0.000 1.151 58 N CA 0.095 53.198 53.050 0.089 0.000 0.865 58 N CB 0.030 38.590 38.487 0.122 0.000 1.066 58 N HN 0.386 nan 8.380 nan 0.000 0.515 59 M N 0.531 120.169 119.600 0.063 0.000 2.252 59 M HA 0.340 4.820 4.480 -0.001 0.000 0.348 59 M C -2.516 173.815 176.300 0.051 0.000 1.334 59 M CA -0.897 54.441 55.300 0.064 0.000 1.071 59 M CB -0.310 32.352 32.600 0.103 0.000 1.763 59 M HN -0.298 nan 8.290 nan 0.000 0.452 60 P HA 0.231 nan 4.420 nan 0.000 0.265 60 P C -1.020 176.314 177.300 0.056 0.000 1.193 60 P CA 0.151 63.271 63.100 0.035 0.000 0.765 60 P CB 0.551 32.266 31.700 0.024 0.000 0.823 61 L N 3.663 124.915 121.223 0.049 0.000 2.303 61 L HA 0.640 4.980 4.340 -0.001 0.000 0.266 61 L C 0.661 177.558 176.870 0.045 0.000 1.011 61 L CA -0.966 53.918 54.840 0.074 0.000 0.818 61 L CB 1.771 43.868 42.059 0.065 0.000 1.326 61 L HN 0.259 nan 8.230 nan 0.000 0.435 62 R N 0.527 121.058 120.500 0.052 0.000 2.744 62 R HA 0.329 4.669 4.340 -0.001 0.000 0.279 62 R C -2.013 174.293 176.300 0.009 0.000 0.977 62 R CA -1.559 54.552 56.100 0.018 0.000 0.906 62 R CB 1.882 32.185 30.300 0.005 0.000 1.197 62 R HN 0.296 nan 8.270 nan 0.000 0.463 63 P HA -0.132 nan 4.420 nan 0.000 0.225 63 P C 0.800 178.074 177.300 -0.044 0.000 1.148 63 P CA 1.273 64.359 63.100 -0.025 0.000 0.779 63 P CB 0.172 31.853 31.700 -0.031 0.000 0.780 64 T N -5.024 109.495 114.554 -0.058 0.000 3.107 64 T HA 0.063 4.413 4.350 -0.001 0.000 0.249 64 T C 0.471 175.089 174.700 -0.137 0.000 1.096 64 T CA -0.340 61.697 62.100 -0.104 0.000 1.012 64 T CB -0.631 68.165 68.868 -0.120 0.000 0.977 64 T HN -0.068 nan 8.240 nan 0.000 0.527 65 D N 1.976 122.339 120.400 -0.061 0.000 2.455 65 D HA 0.263 4.903 4.640 -0.001 0.000 0.241 65 D C -0.469 175.837 176.300 0.011 0.000 1.138 65 D CA 0.035 54.013 54.000 -0.036 0.000 0.877 65 D CB 1.636 42.539 40.800 0.171 0.000 1.187 65 D HN 0.156 nan 8.370 nan 0.000 0.451 66 V N 3.526 123.384 119.914 -0.093 0.000 2.540 66 V HA 0.462 4.582 4.120 -0.001 0.000 0.302 66 V C -1.327 174.869 176.094 0.170 0.000 1.035 66 V CA -0.681 61.668 62.300 0.082 0.000 0.873 66 V CB 1.022 32.833 31.823 -0.020 0.000 0.992 66 V HN 0.283 nan 8.190 nan 0.000 0.428 67 F N 4.941 124.991 119.950 0.166 0.000 2.443 67 F HA 0.648 5.175 4.527 -0.001 0.000 0.335 67 F C 0.143 176.097 175.800 0.256 0.000 1.104 67 F CA -0.676 57.453 58.000 0.216 0.000 1.013 67 F CB 2.172 41.276 39.000 0.173 0.000 1.136 67 F HN 0.236 nan 8.300 nan 0.000 0.470 68 V N 3.485 123.635 119.914 0.392 0.000 2.334 68 V HA 0.792 4.911 4.120 -0.001 0.000 0.281 68 V C -0.159 176.044 176.094 0.182 0.000 1.016 68 V CA -0.679 61.783 62.300 0.270 0.000 0.832 68 V CB 0.893 32.846 31.823 0.217 0.000 0.999 68 V HN 0.880 nan 8.190 nan 0.000 0.439 69 A N 4.296 127.210 122.820 0.156 0.000 2.380 69 A HA 1.049 5.369 4.320 -0.001 0.000 0.315 69 A C -0.181 177.304 177.584 -0.165 0.000 1.101 69 A CA -0.210 51.898 52.037 0.118 0.000 0.771 69 A CB 2.022 21.204 19.000 0.304 0.000 1.287 69 A HN 1.290 nan 8.150 nan 0.000 0.436 70 S N -0.183 115.463 115.700 -0.090 0.000 2.611 70 S HA 0.466 4.935 4.470 -0.001 0.000 0.270 70 S C -1.164 173.598 174.600 0.269 0.000 1.131 70 S CA -0.670 57.365 58.200 -0.276 0.000 0.826 70 S CB 0.110 63.221 63.200 -0.148 0.000 1.095 70 S HN 1.289 nan 8.310 nan 0.000 0.461 71 Y N 3.208 123.602 120.300 0.155 0.000 2.511 71 Y HA 0.278 4.828 4.550 -0.001 0.000 0.332 71 Y C 1.080 176.973 175.900 -0.013 0.000 1.177 71 Y CA 0.309 58.410 58.100 0.001 0.000 1.422 71 Y CB 0.628 39.133 38.460 0.074 0.000 1.271 71 Y HN 0.848 nan 8.280 nan 0.000 0.550 72 Q N 5.078 124.344 119.800 -0.890 0.000 2.428 72 Q HA 0.144 4.484 4.340 -0.001 0.000 0.276 72 Q C -0.209 175.669 176.000 -0.204 0.000 1.059 72 Q CA -0.327 55.012 55.803 -0.773 0.000 0.923 72 Q CB 0.370 28.484 28.738 -1.041 0.000 1.283 72 Q HN 0.754 nan 8.270 nan 0.000 0.447 73 R N 0.060 120.429 120.500 -0.218 0.000 3.654 73 R HA -0.126 4.213 4.340 -0.001 0.000 0.302 73 R C -0.479 175.743 176.300 -0.129 0.000 1.166 73 R CA 0.930 56.922 56.100 -0.179 0.000 0.810 73 R CB -2.933 27.266 30.300 -0.168 0.000 1.323 73 R HN 0.771 nan 8.270 nan 0.000 0.478 74 S N -0.973 114.695 115.700 -0.054 0.000 2.629 74 S HA 0.381 4.851 4.470 -0.001 0.000 0.236 74 S C 1.095 175.748 174.600 0.088 0.000 1.010 74 S CA 0.430 58.625 58.200 -0.008 0.000 0.981 74 S CB 1.527 64.786 63.200 0.098 0.000 0.919 74 S HN 0.813 nan 8.310 nan 0.000 0.514 75 G N 1.274 110.147 108.800 0.122 0.000 2.145 75 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.145 75 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.145 75 G C 0.598 175.637 174.900 0.232 0.000 1.017 75 G CA 0.255 45.571 45.100 0.361 0.000 0.682 75 G HN 0.378 nan 8.290 nan 0.000 0.504 76 T N 0.632 115.258 114.554 0.121 0.000 2.708 76 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 76 T C 2.570 177.301 174.700 0.051 0.000 1.037 76 T CA 2.290 64.436 62.100 0.077 0.000 1.146 76 T CB -0.366 68.549 68.868 0.079 0.000 0.865 76 T HN 0.413 nan 8.240 nan 0.000 0.435 77 T N 2.473 117.082 114.554 0.091 0.000 2.708 77 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 77 T C 2.110 176.920 174.700 0.183 0.000 1.037 77 T CA 1.213 63.402 62.100 0.148 0.000 1.146 77 T CB -0.433 68.611 68.868 0.292 0.000 0.865 77 T HN 0.303 nan 8.240 nan 0.000 0.435 78 M N 1.042 120.695 119.600 0.089 0.000 2.108 78 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 78 M C 2.596 178.831 176.300 -0.109 0.000 1.066 78 M CA 1.527 56.706 55.300 -0.202 0.000 1.107 78 M CB -0.940 31.416 32.600 -0.407 0.000 1.356 78 M HN 0.189 nan 8.290 nan 0.000 0.406 79 T N -0.055 114.511 114.554 0.021 0.000 2.746 79 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 79 T C 1.810 176.585 174.700 0.125 0.000 1.039 79 T CA 1.243 63.416 62.100 0.122 0.000 1.142 79 T CB -0.251 68.741 68.868 0.205 0.000 0.866 79 T HN 0.456 nan 8.240 nan 0.000 0.444 80 Q N 0.286 120.099 119.800 0.021 0.000 2.096 80 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 80 Q C 2.420 178.504 176.000 0.139 0.000 0.982 80 Q CA 1.540 57.265 55.803 -0.130 0.000 0.850 80 Q CB -0.113 28.231 28.738 -0.657 0.000 0.901 80 Q HN 0.449 nan 8.270 nan 0.000 0.422 81 E N 0.631 120.923 120.200 0.153 0.000 2.046 81 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 81 E C 1.752 178.508 176.600 0.260 0.000 0.982 81 E CA 0.895 57.448 56.400 0.255 0.000 0.800 81 E CB -0.143 29.785 29.700 0.380 0.000 0.756 81 E HN 0.271 nan 8.360 nan 0.000 0.449 82 L N -0.439 120.893 121.223 0.182 0.000 2.017 82 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 82 L C 2.466 179.460 176.870 0.207 0.000 1.073 82 L CA 1.005 55.939 54.840 0.158 0.000 0.745 82 L CB -0.542 41.576 42.059 0.098 0.000 0.894 82 L HN 0.091 nan 8.230 nan 0.000 0.432 83 V N -1.111 118.971 119.914 0.279 0.000 2.287 83 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 83 V C 2.091 178.403 176.094 0.363 0.000 1.053 83 V CA 2.220 64.731 62.300 0.351 0.000 1.027 83 V CB -0.620 31.482 31.823 0.465 0.000 0.646 83 V HN 0.595 nan 8.190 nan 0.000 0.447 84 W N -0.003 121.401 121.300 0.174 0.000 2.358 84 W HA -0.135 4.525 4.660 -0.000 0.000 0.303 84 W C 2.238 178.700 176.519 -0.096 0.000 1.208 84 W CA 1.533 58.806 57.345 -0.120 0.000 1.274 84 W CB -0.127 29.197 29.460 -0.225 0.000 1.138 84 W HN 0.135 nan 8.180 nan 0.000 0.515 85 L N -0.249 121.102 121.223 0.213 0.000 2.056 85 L HA -0.211 4.128 4.340 -0.001 0.000 0.207 85 L C 2.331 179.119 176.870 -0.136 0.000 1.078 85 L CA 1.235 56.057 54.840 -0.029 0.000 0.749 85 L CB -0.730 41.225 42.059 -0.173 0.000 0.901 85 L HN -0.016 nan 8.230 nan 0.000 0.433 86 I N -0.549 120.001 120.570 -0.034 0.000 2.179 86 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 86 I C 2.513 178.597 176.117 -0.054 0.000 1.088 86 I CA 1.108 62.396 61.300 -0.019 0.000 1.357 86 I CB -0.259 37.777 38.000 0.060 0.000 1.051 86 I HN 0.253 nan 8.210 nan 0.000 0.409 87 E N 0.562 120.735 120.200 -0.045 0.000 2.204 87 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 87 E C 0.960 177.438 176.600 -0.202 0.000 0.990 87 E CA 0.856 57.212 56.400 -0.075 0.000 0.821 87 E CB -0.382 29.355 29.700 0.062 0.000 0.750 87 E HN 0.520 nan 8.360 nan 0.000 0.477 88 N N 1.760 120.240 118.700 -0.366 0.000 2.378 88 N HA -0.023 4.716 4.740 -0.001 0.000 0.243 88 N C -0.757 174.600 175.510 -0.255 0.000 1.137 88 N CA 0.060 52.848 53.050 -0.437 0.000 0.862 88 N CB 0.511 38.434 38.487 -0.939 0.000 1.116 88 N HN -0.016 nan 8.380 nan 0.000 0.499 89 D N 0.897 121.194 120.400 -0.173 0.000 2.708 89 D HA -0.207 4.433 4.640 -0.001 0.000 0.236 89 D C 0.402 176.628 176.300 -0.123 0.000 1.146 89 D CA 0.393 54.326 54.000 -0.111 0.000 0.662 89 D CB -1.489 39.263 40.800 -0.079 0.000 1.059 89 D HN 0.427 nan 8.370 nan 0.000 0.428 90 L N -2.291 118.807 121.223 -0.209 0.000 3.742 90 L HA -0.280 4.060 4.340 -0.001 0.000 0.431 90 L C 0.691 177.356 176.870 -0.341 0.000 1.220 90 L CA 0.435 55.042 54.840 -0.388 0.000 0.863 90 L CB -1.492 40.462 42.059 -0.175 0.000 1.751 90 L HN 0.258 nan 8.230 nan 0.000 0.922 91 N N 0.561 119.129 118.700 -0.220 0.000 2.605 91 N HA 0.147 4.886 4.740 -0.001 0.000 0.258 91 N C 0.838 176.326 175.510 -0.037 0.000 1.156 91 N CA 0.032 53.049 53.050 -0.054 0.000 1.008 91 N CB 0.166 38.651 38.487 -0.004 0.000 1.354 91 N HN 0.243 nan 8.380 nan 0.000 0.509 92 F N 0.980 120.948 119.950 0.028 0.000 2.216 92 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 92 F C 2.184 177.991 175.800 0.012 0.000 1.085 92 F CA 0.662 58.652 58.000 -0.016 0.000 1.326 92 F CB 0.217 39.175 39.000 -0.069 0.000 1.027 92 F HN 0.383 nan 8.300 nan 0.000 0.497 93 E N 0.635 120.945 120.200 0.183 0.000 2.051 93 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 93 E C 2.247 178.889 176.600 0.071 0.000 0.991 93 E CA 1.375 57.839 56.400 0.106 0.000 0.799 93 E CB -0.495 29.254 29.700 0.082 0.000 0.748 93 E HN 0.227 nan 8.360 nan 0.000 0.449 94 A N 0.321 123.206 122.820 0.109 0.000 2.015 94 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 94 A C 2.249 179.831 177.584 -0.003 0.000 1.163 94 A CA 1.528 53.641 52.037 0.126 0.000 0.646 94 A CB -0.600 18.564 19.000 0.273 0.000 0.806 94 A HN 0.288 nan 8.150 nan 0.000 0.448 95 A N -0.098 122.716 122.820 -0.010 0.000 2.216 95 A HA -0.046 4.273 4.320 -0.001 0.000 0.214 95 A C 1.803 179.259 177.584 -0.214 0.000 1.160 95 A CA 1.186 53.048 52.037 -0.292 0.000 0.725 95 A CB -0.405 18.553 19.000 -0.069 0.000 0.784 95 A HN 0.538 nan 8.150 nan 0.000 0.472 96 K N 0.621 120.949 120.400 -0.119 0.000 2.515 96 K HA -0.042 4.278 4.320 -0.001 0.000 0.196 96 K C 0.723 177.171 176.600 -0.254 0.000 1.038 96 K CA 0.899 57.106 56.287 -0.134 0.000 0.967 96 K CB -0.370 32.083 32.500 -0.079 0.000 0.780 96 K HN 0.692 nan 8.250 nan 0.000 0.483 97 T N -1.647 112.735 114.554 -0.288 0.000 2.899 97 T HA 0.086 4.435 4.350 -0.001 0.000 0.295 97 T C 0.240 174.746 174.700 -0.324 0.000 1.033 97 T CA -0.670 61.228 62.100 -0.336 0.000 1.084 97 T CB 0.290 69.016 68.868 -0.237 0.000 0.979 97 T HN 0.020 nan 8.240 nan 0.000 0.532 98 Y N 1.828 122.039 120.300 -0.148 0.000 2.805 98 Y HA 0.021 4.570 4.550 -0.001 0.000 0.337 98 Y C 1.876 177.669 175.900 -0.179 0.000 1.252 98 Y CA -0.658 57.355 58.100 -0.145 0.000 1.515 98 Y CB 0.362 38.765 38.460 -0.096 0.000 1.305 98 Y HN 0.671 nan 8.280 nan 0.000 0.600 99 M N 2.200 121.797 119.600 -0.005 0.000 2.279 99 M HA -0.191 4.289 4.480 -0.001 0.000 0.264 99 M C 2.113 178.417 176.300 0.006 0.000 1.062 99 M CA 2.056 57.314 55.300 -0.070 0.000 1.099 99 M CB -0.457 32.080 32.600 -0.105 0.000 1.394 99 M HN 0.684 nan 8.290 nan 0.000 0.426 100 S N -0.955 114.753 115.700 0.014 0.000 2.481 100 S HA -0.033 4.437 4.470 -0.001 0.000 0.231 100 S C 1.693 176.325 174.600 0.053 0.000 0.996 100 S CA 0.780 58.998 58.200 0.030 0.000 0.942 100 S CB -0.777 62.412 63.200 -0.018 0.000 0.768 100 S HN 0.626 nan 8.310 nan 0.000 0.520 101 L N -0.212 121.042 121.223 0.052 0.000 2.529 101 L HA 0.313 4.652 4.340 -0.001 0.000 0.223 101 L C 2.749 179.644 176.870 0.041 0.000 1.113 101 L CA 0.207 55.073 54.840 0.043 0.000 0.861 101 L CB -0.105 41.977 42.059 0.039 0.000 1.012 101 L HN 0.218 nan 8.230 nan 0.000 0.461 102 R N -1.444 119.059 120.500 0.004 0.000 2.206 102 R HA 0.116 4.455 4.340 -0.001 0.000 0.198 102 R C -0.383 175.957 176.300 0.067 0.000 0.986 102 R CA 0.338 56.407 56.100 -0.052 0.000 1.029 102 R CB 0.459 30.471 30.300 -0.481 0.000 0.966 102 R HN 0.075 nan 8.270 nan 0.000 0.487 103 Y N -0.102 120.226 120.300 0.047 0.000 2.446 103 Y HA 0.398 4.948 4.550 -0.001 0.000 0.345 103 Y C -0.106 175.882 175.900 0.145 0.000 0.984 103 Y CA -1.096 57.086 58.100 0.136 0.000 1.058 103 Y CB 1.438 39.953 38.460 0.091 0.000 1.220 103 Y HN -0.191 nan 8.280 nan 0.000 0.455 104 I N 3.365 124.104 120.570 0.281 0.000 2.342 104 I HA 0.096 4.266 4.170 -0.001 0.000 0.291 104 I C -0.655 175.656 176.117 0.325 0.000 1.010 104 I CA -0.411 61.051 61.300 0.270 0.000 1.308 104 I CB 0.633 38.736 38.000 0.172 0.000 1.400 104 I HN 0.578 nan 8.210 nan 0.000 0.488 105 Y N 7.144 127.564 120.300 0.200 0.000 2.600 105 Y HA 0.064 4.614 4.550 -0.001 0.000 0.351 105 Y C 1.053 177.072 175.900 0.198 0.000 1.042 105 Y CA -0.890 57.316 58.100 0.175 0.000 1.333 105 Y CB 0.906 39.476 38.460 0.182 0.000 1.172 105 Y HN 0.628 nan 8.280 nan 0.000 0.517 106 L N 4.632 126.105 121.223 0.416 0.000 2.013 106 L HA -0.257 4.083 4.340 -0.001 0.000 0.212 106 L C 1.820 178.908 176.870 0.363 0.000 1.073 106 L CA 2.327 57.360 54.840 0.321 0.000 0.753 106 L CB -0.351 41.911 42.059 0.338 0.000 0.890 106 L HN 0.762 nan 8.230 nan 0.000 0.432 107 D N -2.516 118.049 120.400 0.275 0.000 2.363 107 D HA 0.071 4.711 4.640 -0.001 0.000 0.214 107 D C 1.924 178.024 176.300 -0.333 0.000 1.093 107 D CA 0.681 54.780 54.000 0.165 0.000 0.837 107 D CB -0.466 40.458 40.800 0.207 0.000 0.948 107 D HN 0.357 nan 8.370 nan 0.000 0.507 108 G N 1.685 109.990 108.800 -0.824 0.000 2.469 108 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.220 108 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.220 108 G C 1.365 176.076 174.900 -0.314 0.000 1.136 108 G CA 1.091 45.566 45.100 -1.042 0.000 0.759 108 G HN 0.457 nan 8.290 nan 0.000 0.562 109 F N 1.112 120.955 119.950 -0.177 0.000 2.216 109 F HA -0.033 4.494 4.527 -0.001 0.000 0.300 109 F C 2.582 178.379 175.800 -0.005 0.000 1.085 109 F CA 1.381 59.339 58.000 -0.070 0.000 1.326 109 F CB -0.505 38.454 39.000 -0.069 0.000 1.027 109 F HN 0.248 nan 8.300 nan 0.000 0.497 110 M N 0.517 119.538 119.600 -0.965 0.000 2.374 110 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 110 M C 2.064 178.203 176.300 -0.268 0.000 1.067 110 M CA 1.597 56.466 55.300 -0.720 0.000 1.103 110 M CB -0.845 31.400 32.600 -0.591 0.000 1.402 110 M HN 0.359 nan 8.290 nan 0.000 0.444 111 I N -0.111 120.288 120.570 -0.284 0.000 2.756 111 I HA -0.132 4.038 4.170 -0.001 0.000 0.262 111 I C -0.044 175.949 176.117 -0.206 0.000 1.225 111 I CA 0.665 61.695 61.300 -0.449 0.000 1.472 111 I CB 0.210 38.040 38.000 -0.285 0.000 1.094 111 I HN 0.376 nan 8.210 nan 0.000 0.454 112 Y N 1.070 121.212 120.300 -0.263 0.000 2.335 112 Y HA 0.360 4.910 4.550 -0.001 0.000 0.338 112 Y C -0.752 175.075 175.900 -0.122 0.000 0.977 112 Y CA -1.706 56.216 58.100 -0.298 0.000 1.114 112 Y CB 0.755 39.036 38.460 -0.298 0.000 1.182 112 Y HN -0.067 nan 8.280 nan 0.000 0.463 113 D N 8.567 128.648 120.400 -0.531 0.000 2.454 113 D HA 0.325 4.965 4.640 -0.001 0.000 0.225 113 D C -2.086 173.743 176.300 -0.784 0.000 1.081 113 D CA -2.538 51.182 54.000 -0.466 0.000 0.864 113 D CB 1.976 42.679 40.800 -0.162 0.000 1.040 113 D HN 0.318 nan 8.370 nan 0.000 0.517 114 P HA -0.128 nan 4.420 nan 0.000 0.218 114 P C 1.052 178.231 177.300 -0.202 0.000 1.146 114 P CA 0.812 63.612 63.100 -0.500 0.000 0.813 114 P CB 0.433 32.014 31.700 -0.199 0.000 0.778 115 E N -0.093 120.003 120.200 -0.173 0.000 2.204 115 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 115 E C 0.834 177.385 176.600 -0.083 0.000 0.989 115 E CA 0.847 57.188 56.400 -0.098 0.000 0.824 115 E CB -0.075 29.572 29.700 -0.087 0.000 0.756 115 E HN 0.313 nan 8.360 nan 0.000 0.477 116 K N 0.258 120.600 120.400 -0.096 0.000 2.576 116 K HA 0.056 4.376 4.320 -0.001 0.000 0.209 116 K C 1.195 177.813 176.600 0.029 0.000 1.049 116 K CA -0.181 56.040 56.287 -0.110 0.000 1.140 116 K CB 0.465 32.805 32.500 -0.267 0.000 0.871 116 K HN 0.065 nan 8.250 nan 0.000 0.479 117 Q N 1.838 121.727 119.800 0.147 0.000 2.082 117 Q HA -0.286 4.054 4.340 -0.001 0.000 0.211 117 Q C 0.998 177.159 176.000 0.267 0.000 1.002 117 Q CA 2.173 58.172 55.803 0.327 0.000 0.868 117 Q CB 0.132 28.997 28.738 0.211 0.000 0.931 117 Q HN 0.282 nan 8.270 nan 0.000 0.414 118 E N 0.216 120.481 120.200 0.108 0.000 2.204 118 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 118 E C 1.615 178.226 176.600 0.019 0.000 0.990 118 E CA 1.449 57.888 56.400 0.065 0.000 0.821 118 E CB 0.055 29.765 29.700 0.017 0.000 0.750 118 E HN 0.493 nan 8.360 nan 0.000 0.477 119 E N -0.908 119.240 120.200 -0.087 0.000 2.358 119 E HA -0.086 4.264 4.350 -0.001 0.000 0.195 119 E C 1.199 177.669 176.600 -0.217 0.000 1.010 119 E CA 0.367 56.642 56.400 -0.209 0.000 0.856 119 E CB 0.017 29.497 29.700 -0.368 0.000 0.795 119 E HN 0.417 nan 8.360 nan 0.000 0.504 120 Y N 1.607 121.931 120.300 0.040 0.000 2.286 120 Y HA -0.158 4.392 4.550 -0.001 0.000 0.293 120 Y C 2.338 178.294 175.900 0.094 0.000 1.124 120 Y CA 1.103 59.253 58.100 0.084 0.000 1.178 120 Y CB -0.095 38.471 38.460 0.177 0.000 1.010 120 Y HN 0.168 nan 8.280 nan 0.000 0.536 121 N N -0.209 118.625 118.700 0.222 0.000 2.396 121 N HA -0.147 4.592 4.740 -0.001 0.000 0.180 121 N C 0.742 176.222 175.510 -0.051 0.000 1.028 121 N CA 1.504 54.562 53.050 0.013 0.000 0.893 121 N CB -0.698 37.731 38.487 -0.097 0.000 0.967 121 N HN 0.220 nan 8.380 nan 0.000 0.440 122 D N 0.552 120.939 120.400 -0.022 0.000 2.311 122 D HA -0.061 4.579 4.640 -0.001 0.000 0.212 122 D C 1.429 177.694 176.300 -0.058 0.000 0.972 122 D CA 0.466 54.438 54.000 -0.047 0.000 0.887 122 D CB 0.008 40.782 40.800 -0.043 0.000 0.915 122 D HN 0.324 nan 8.370 nan 0.000 0.497 123 I N 0.386 120.928 120.570 -0.047 0.000 3.251 123 I HA -0.006 4.164 4.170 -0.001 0.000 0.277 123 I C 0.843 176.805 176.117 -0.258 0.000 1.268 123 I CA 0.304 61.574 61.300 -0.050 0.000 1.449 123 I CB -0.742 37.318 38.000 0.099 0.000 1.083 123 I HN -0.047 nan 8.210 nan 0.000 0.464 124 L N 2.394 123.414 121.223 -0.338 0.000 2.350 124 L HA 0.198 4.537 4.340 -0.001 0.000 0.275 124 L C -0.942 175.742 176.870 -0.310 0.000 1.099 124 L CA -1.383 53.125 54.840 -0.554 0.000 0.808 124 L CB 0.385 42.190 42.059 -0.425 0.000 1.149 124 L HN -0.123 nan 8.230 nan 0.000 0.442 125 P HA -0.060 nan 4.420 nan 0.000 0.221 125 P C -0.341 176.909 177.300 -0.083 0.000 1.150 125 P CA 1.026 64.066 63.100 -0.100 0.000 0.800 125 P CB 0.165 31.855 31.700 -0.018 0.000 0.787 126 N N -0.822 117.815 118.700 -0.106 0.000 2.752 126 N HA 0.184 4.923 4.740 -0.001 0.000 0.260 126 N C -2.385 173.056 175.510 -0.115 0.000 1.562 126 N CA -1.255 51.745 53.050 -0.083 0.000 0.788 126 N CB 0.941 39.398 38.487 -0.051 0.000 1.192 126 N HN -0.016 nan 8.380 nan 0.000 0.503 127 P HA -0.190 nan 4.420 nan 0.000 0.222 127 P C 1.356 178.576 177.300 -0.134 0.000 1.147 127 P CA 0.972 63.975 63.100 -0.161 0.000 0.790 127 P CB 0.276 31.893 31.700 -0.138 0.000 0.780 128 E N -0.096 120.049 120.200 -0.091 0.000 2.265 128 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 128 E C 0.613 177.172 176.600 -0.067 0.000 0.996 128 E CA 1.217 57.576 56.400 -0.068 0.000 0.832 128 E CB -1.079 28.593 29.700 -0.047 0.000 0.756 128 E HN 0.250 nan 8.360 nan 0.000 0.491 129 N N 0.666 119.321 118.700 -0.076 0.000 2.268 129 N HA 0.189 4.928 4.740 -0.001 0.000 0.204 129 N C 0.012 175.474 175.510 -0.081 0.000 1.124 129 N CA -0.038 52.974 53.050 -0.064 0.000 0.838 129 N CB 0.350 38.808 38.487 -0.048 0.000 0.994 129 N HN 0.183 nan 8.380 nan 0.000 0.489 130 L N 0.803 121.952 121.223 -0.123 0.000 2.456 130 L HA 0.055 4.395 4.340 -0.001 0.000 0.272 130 L C 0.816 177.640 176.870 -0.076 0.000 1.189 130 L CA -0.140 54.612 54.840 -0.147 0.000 0.846 130 L CB 0.482 42.363 42.059 -0.296 0.000 1.111 130 L HN -0.025 nan 8.230 nan 0.000 0.475 131 D N 3.836 124.206 120.400 -0.050 0.000 2.359 131 D HA 0.008 4.647 4.640 -0.001 0.000 0.250 131 D C 0.841 177.149 176.300 0.013 0.000 1.264 131 D CA -0.194 53.793 54.000 -0.022 0.000 0.911 131 D CB 0.982 41.766 40.800 -0.027 0.000 1.056 131 D HN 0.395 nan 8.370 nan 0.000 0.499 132 M N 2.637 122.249 119.600 0.019 0.000 2.175 132 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 132 M C 1.795 178.136 176.300 0.069 0.000 1.063 132 M CA 1.026 56.370 55.300 0.073 0.000 1.119 132 M CB -0.685 31.944 32.600 0.049 0.000 1.377 132 M HN 0.564 nan 8.290 nan 0.000 0.415 133 E N 0.382 120.595 120.200 0.022 0.000 2.058 133 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 133 E C 2.081 178.669 176.600 -0.020 0.000 0.997 133 E CA 1.412 57.812 56.400 -0.001 0.000 0.801 133 E CB 0.114 29.807 29.700 -0.010 0.000 0.746 133 E HN 0.442 nan 8.360 nan 0.000 0.450 134 R N -0.913 119.573 120.500 -0.024 0.000 2.115 134 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 134 R C 2.330 178.590 176.300 -0.068 0.000 1.100 134 R CA 1.188 57.246 56.100 -0.071 0.000 0.980 134 R CB -0.368 29.875 30.300 -0.096 0.000 0.875 134 R HN 0.322 nan 8.270 nan 0.000 0.445 135 Y N 1.670 121.891 120.300 -0.132 0.000 2.163 135 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 135 Y C 1.877 177.699 175.900 -0.131 0.000 1.136 135 Y CA 1.304 59.322 58.100 -0.137 0.000 1.147 135 Y CB -0.245 38.157 38.460 -0.097 0.000 0.987 135 Y HN -0.097 nan 8.280 nan 0.000 0.509 136 L N -0.550 120.590 121.223 -0.138 0.000 2.131 136 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 136 L C 2.659 179.412 176.870 -0.194 0.000 1.092 136 L CA 1.237 55.958 54.840 -0.199 0.000 0.759 136 L CB -1.203 40.819 42.059 -0.061 0.000 0.903 136 L HN 0.403 nan 8.230 nan 0.000 0.435 137 G N -0.047 108.666 108.800 -0.145 0.000 2.408 137 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 137 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 137 G C 1.553 176.370 174.900 -0.138 0.000 1.150 137 G CA 0.319 45.351 45.100 -0.114 0.000 0.776 137 G HN 0.143 nan 8.290 nan 0.000 0.542 138 L N 0.579 121.662 121.223 -0.233 0.000 2.027 138 L HA 0.163 4.503 4.340 -0.001 0.000 0.206 138 L C 2.822 179.503 176.870 -0.315 0.000 1.074 138 L CA 1.149 55.836 54.840 -0.255 0.000 0.745 138 L CB -0.612 41.248 42.059 -0.332 0.000 0.898 138 L HN 0.181 nan 8.230 nan 0.000 0.433 139 L N -0.903 120.003 121.223 -0.528 0.000 2.012 139 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 139 L C 2.544 179.206 176.870 -0.347 0.000 1.073 139 L CA 1.797 56.207 54.840 -0.718 0.000 0.748 139 L CB -0.704 40.920 42.059 -0.724 0.000 0.891 139 L HN 0.399 nan 8.230 nan 0.000 0.431 140 E N -0.386 119.710 120.200 -0.172 0.000 2.051 140 E HA -0.283 4.066 4.350 -0.001 0.000 0.192 140 E C 2.197 178.793 176.600 -0.008 0.000 0.991 140 E CA 1.530 57.901 56.400 -0.048 0.000 0.799 140 E CB -0.181 29.502 29.700 -0.028 0.000 0.748 140 E HN 0.429 nan 8.360 nan 0.000 0.449 141 Y N 0.935 121.172 120.300 -0.104 0.000 2.224 141 Y HA -0.196 4.354 4.550 -0.001 0.000 0.289 141 Y C 2.336 178.216 175.900 -0.034 0.000 1.146 141 Y CA 1.889 59.952 58.100 -0.061 0.000 1.182 141 Y CB -0.069 38.353 38.460 -0.063 0.000 0.983 141 Y HN -0.026 nan 8.280 nan 0.000 0.524 142 S N -0.877 114.827 115.700 0.007 0.000 2.481 142 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 142 S C 1.947 176.612 174.600 0.108 0.000 0.996 142 S CA 1.039 59.246 58.200 0.012 0.000 0.942 142 S CB -0.226 62.919 63.200 -0.092 0.000 0.768 142 S HN 0.445 nan 8.310 nan 0.000 0.520 143 S N 1.175 116.936 115.700 0.102 0.000 2.481 143 S HA 0.076 4.545 4.470 -0.001 0.000 0.231 143 S C 0.750 175.335 174.600 -0.024 0.000 0.996 143 S CA 0.464 58.740 58.200 0.125 0.000 0.942 143 S CB 0.023 63.292 63.200 0.115 0.000 0.768 143 S HN 0.435 nan 8.310 nan 0.000 0.520 144 R N 2.398 122.816 120.500 -0.136 0.000 2.296 144 R HA 0.216 4.556 4.340 -0.001 0.000 0.323 144 R C -2.830 173.280 176.300 -0.316 0.000 1.067 144 R CA -1.699 54.262 56.100 -0.233 0.000 0.946 144 R CB -0.000 30.107 30.300 -0.322 0.000 0.991 144 R HN 0.119 nan 8.270 nan 0.000 0.448 145 P HA -0.047 nan 4.420 nan 0.000 0.266 145 P C 0.914 177.859 177.300 -0.591 0.000 1.195 145 P CA 0.163 62.785 63.100 -0.796 0.000 0.768 145 P CB 0.735 32.052 31.700 -0.638 0.000 0.838 146 G N 2.484 110.886 108.800 -0.664 0.000 2.505 146 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.220 146 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.220 146 G C 1.587 176.417 174.900 -0.117 0.000 1.145 146 G CA 1.253 46.247 45.100 -0.177 0.000 0.761 146 G HN 0.586 nan 8.290 nan 0.000 0.571 147 S N 1.231 116.833 115.700 -0.163 0.000 2.370 147 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 147 S C 2.519 177.072 174.600 -0.079 0.000 1.033 147 S CA 2.038 60.192 58.200 -0.077 0.000 1.011 147 S CB -0.734 62.413 63.200 -0.088 0.000 0.852 147 S HN 0.710 nan 8.310 nan 0.000 0.457 148 S N 2.337 117.957 115.700 -0.133 0.000 2.406 148 S HA 0.097 4.566 4.470 -0.001 0.000 0.228 148 S C 1.906 176.460 174.600 -0.078 0.000 1.020 148 S CA 0.793 58.930 58.200 -0.105 0.000 0.965 148 S CB -0.889 62.232 63.200 -0.132 0.000 0.798 148 S HN 0.517 nan 8.310 nan 0.000 0.488 149 L N 0.809 121.977 121.223 -0.091 0.000 2.017 149 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 149 L C 2.730 179.601 176.870 0.003 0.000 1.073 149 L CA 1.257 56.070 54.840 -0.045 0.000 0.745 149 L CB -0.701 41.330 42.059 -0.047 0.000 0.894 149 L HN 0.305 nan 8.230 nan 0.000 0.432 150 L N -0.239 120.988 121.223 0.006 0.000 2.012 150 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 150 L C 2.812 179.690 176.870 0.013 0.000 1.073 150 L CA 1.371 56.223 54.840 0.019 0.000 0.748 150 L CB -0.750 41.329 42.059 0.034 0.000 0.891 150 L HN 0.279 nan 8.230 nan 0.000 0.431 151 A N -0.328 122.494 122.820 0.003 0.000 2.067 151 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 151 A C 2.366 179.951 177.584 0.001 0.000 1.158 151 A CA 1.385 53.422 52.037 0.001 0.000 0.661 151 A CB -0.466 18.529 19.000 -0.009 0.000 0.801 151 A HN 0.423 nan 8.150 nan 0.000 0.452 152 A N -0.519 122.302 122.820 0.001 0.000 2.119 152 A HA 0.337 4.656 4.320 -0.001 0.000 0.216 152 A C 0.881 178.477 177.584 0.019 0.000 1.152 152 A CA 0.385 52.427 52.037 0.008 0.000 0.708 152 A CB -0.424 18.581 19.000 0.008 0.000 0.805 152 A HN 0.262 nan 8.150 nan 0.000 0.460 153 V N 2.199 122.127 119.914 0.023 0.000 2.521 153 V HA 0.157 4.277 4.120 -0.001 0.000 0.286 153 V C -2.188 173.916 176.094 0.017 0.000 1.034 153 V CA -1.383 60.934 62.300 0.028 0.000 1.045 153 V CB 0.421 32.262 31.823 0.029 0.000 0.974 153 V HN 0.243 nan 8.190 nan 0.000 0.480 154 P HA 0.126 nan 4.420 nan 0.000 0.268 154 P C -1.877 175.426 177.300 0.004 0.000 1.208 154 P CA -1.174 61.932 63.100 0.011 0.000 0.777 154 P CB 0.019 31.727 31.700 0.013 0.000 0.875 155 P HA -0.118 nan 4.420 nan 0.000 0.225 155 P C 0.869 178.161 177.300 -0.013 0.000 1.148 155 P CA 1.469 64.565 63.100 -0.008 0.000 0.779 155 P CB -0.520 31.175 31.700 -0.007 0.000 0.780 156 T N -3.851 110.699 114.554 -0.007 0.000 3.169 156 T HA 0.090 4.440 4.350 -0.001 0.000 0.250 156 T C 0.478 175.174 174.700 -0.006 0.000 1.111 156 T CA -0.208 61.887 62.100 -0.009 0.000 1.010 156 T CB -0.240 68.626 68.868 -0.004 0.000 0.984 156 T HN 0.160 nan 8.240 nan 0.000 0.537 157 E N 1.274 121.473 120.200 -0.002 0.000 2.199 157 E HA 0.315 4.664 4.350 -0.001 0.000 0.265 157 E C -0.713 175.877 176.600 -0.018 0.000 0.882 157 E CA -0.881 55.525 56.400 0.009 0.000 0.759 157 E CB 1.296 31.019 29.700 0.038 0.000 1.148 157 E HN 0.192 nan 8.360 nan 0.000 0.412 158 K N 4.088 124.461 120.400 -0.044 0.000 2.451 158 K HA 0.075 4.395 4.320 -0.001 0.000 0.280 158 K C -0.441 176.059 176.600 -0.166 0.000 1.020 158 K CA -0.009 56.180 56.287 -0.164 0.000 1.008 158 K CB 0.551 32.880 32.500 -0.286 0.000 0.917 158 K HN 0.471 nan 8.250 nan 0.000 0.478 159 R N 4.288 124.648 120.500 -0.233 0.000 2.202 159 R HA 0.189 4.529 4.340 -0.001 0.000 0.334 159 R C -0.839 175.237 176.300 -0.373 0.000 1.036 159 R CA -0.339 55.653 56.100 -0.180 0.000 0.878 159 R CB 0.429 30.658 30.300 -0.119 0.000 1.067 159 R HN 0.382 nan 8.270 nan 0.000 0.457 160 F N 2.299 122.102 119.950 -0.246 0.000 2.404 160 F HA 0.297 4.823 4.527 -0.001 0.000 0.354 160 F C 0.190 175.786 175.800 -0.339 0.000 1.122 160 F CA -0.775 56.952 58.000 -0.456 0.000 1.080 160 F CB 1.608 40.009 39.000 -0.999 0.000 1.131 160 F HN 0.079 nan 8.300 nan 0.000 0.471 161 V N 3.919 123.776 119.914 -0.096 0.000 2.540 161 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 161 V C -0.384 175.805 176.094 0.158 0.000 1.035 161 V CA -1.208 61.004 62.300 -0.147 0.000 0.873 161 V CB 1.778 33.013 31.823 -0.981 0.000 0.992 161 V HN 0.639 nan 8.190 nan 0.000 0.428 162 K N 2.527 123.071 120.400 0.239 0.000 2.182 162 K HA 0.747 5.066 4.320 -0.001 0.000 0.262 162 K C -0.865 175.801 176.600 0.110 0.000 0.957 162 K CA -0.183 56.170 56.287 0.111 0.000 0.842 162 K CB 1.870 34.328 32.500 -0.071 0.000 1.099 162 K HN 0.767 nan 8.250 nan 0.000 0.438 163 T N 2.096 116.670 114.554 0.034 0.000 2.982 163 T HA 0.278 4.628 4.350 -0.001 0.000 0.321 163 T C -0.596 174.043 174.700 -0.102 0.000 1.229 163 T CA -0.645 61.519 62.100 0.107 0.000 1.044 163 T CB 0.823 69.886 68.868 0.326 0.000 1.184 163 T HN 0.716 nan 8.240 nan 0.000 0.477 164 H N 3.264 122.502 119.070 0.279 0.000 2.549 164 H HA 0.367 4.923 4.556 -0.001 0.000 0.279 164 H C 0.524 176.006 175.328 0.256 0.000 1.018 164 H CA -0.059 56.096 56.048 0.178 0.000 1.175 164 H CB 0.209 29.991 29.762 0.032 0.000 1.485 164 H HN 0.339 nan 8.280 nan 0.000 0.543 165 L N 3.806 125.226 121.223 0.329 0.000 2.456 165 L HA 0.116 4.455 4.340 -0.001 0.000 0.272 165 L C -1.752 175.286 176.870 0.279 0.000 1.189 165 L CA -1.626 53.363 54.840 0.247 0.000 0.846 165 L CB 0.355 42.547 42.059 0.222 0.000 1.111 165 L HN -0.037 nan 8.230 nan 0.000 0.475 166 P HA 0.056 nan 4.420 nan 0.000 0.274 166 P C 0.788 178.041 177.300 -0.079 0.000 1.237 166 P CA -0.362 62.618 63.100 -0.201 0.000 0.793 166 P CB 0.946 32.360 31.700 -0.475 0.000 0.977 167 L N 1.302 122.475 121.223 -0.083 0.000 2.127 167 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 167 L C 2.488 179.400 176.870 0.070 0.000 1.089 167 L CA 2.287 57.120 54.840 -0.012 0.000 0.757 167 L CB -1.013 41.021 42.059 -0.043 0.000 0.899 167 L HN 0.471 nan 8.230 nan 0.000 0.434 168 S N -0.542 115.219 115.700 0.102 0.000 2.507 168 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 168 S C 1.678 176.532 174.600 0.424 0.000 0.988 168 S CA 0.694 59.045 58.200 0.250 0.000 0.944 168 S CB -0.330 63.018 63.200 0.246 0.000 0.762 168 S HN 0.437 nan 8.310 nan 0.000 0.526 169 L N -0.391 121.021 121.223 0.315 0.000 2.585 169 L HA 0.384 4.724 4.340 -0.001 0.000 0.226 169 L C 0.918 178.121 176.870 0.555 0.000 1.113 169 L CA 0.100 55.246 54.840 0.509 0.000 0.876 169 L CB -0.134 42.116 42.059 0.318 0.000 1.072 169 L HN 0.321 nan 8.230 nan 0.000 0.468 170 M N -0.558 119.230 119.600 0.314 0.000 2.753 170 M HA 0.400 4.879 4.480 -0.001 0.000 0.299 170 M C -2.325 173.929 176.300 -0.077 0.000 1.219 170 M CA -1.855 53.540 55.300 0.159 0.000 0.900 170 M CB 0.964 33.614 32.600 0.084 0.000 1.628 170 M HN -0.356 nan 8.290 nan 0.000 0.502 171 P HA 0.095 nan 4.420 nan 0.000 0.264 171 P C -2.484 174.661 177.300 -0.259 0.000 1.193 171 P CA -0.590 62.303 63.100 -0.345 0.000 0.763 171 P CB -0.493 31.092 31.700 -0.192 0.000 0.810 172 P HA -0.005 nan 4.420 nan 0.000 0.271 172 P C -0.078 177.159 177.300 -0.105 0.000 1.218 172 P CA 0.304 63.325 63.100 -0.130 0.000 0.780 172 P CB 0.243 31.893 31.700 -0.083 0.000 0.901 173 N N 0.001 118.659 118.700 -0.070 0.000 2.753 173 N HA -0.198 4.541 4.740 -0.001 0.000 0.251 173 N C 1.170 176.634 175.510 -0.076 0.000 1.097 173 N CA 1.386 54.399 53.050 -0.060 0.000 0.786 173 N CB -2.141 36.317 38.487 -0.048 0.000 1.137 173 N HN 0.629 nan 8.380 nan 0.000 0.566 174 M N -1.921 117.615 119.600 -0.107 0.000 2.202 174 M HA -0.078 4.402 4.480 -0.001 0.000 0.262 174 M C 1.629 177.861 176.300 -0.113 0.000 1.063 174 M CA 1.642 56.861 55.300 -0.135 0.000 1.097 174 M CB -0.463 32.004 32.600 -0.222 0.000 1.382 174 M HN 0.162 nan 8.290 nan 0.000 0.413 175 L N 0.583 121.755 121.223 -0.086 0.000 2.456 175 L HA -0.112 4.228 4.340 -0.001 0.000 0.224 175 L C 1.520 178.374 176.870 -0.026 0.000 1.148 175 L CA 0.369 55.182 54.840 -0.045 0.000 0.825 175 L CB -0.947 41.100 42.059 -0.021 0.000 0.937 175 L HN 0.311 nan 8.230 nan 0.000 0.450 176 D N -0.376 120.004 120.400 -0.034 0.000 2.218 176 D HA -0.114 4.525 4.640 -0.001 0.000 0.204 176 D C 1.982 178.266 176.300 -0.026 0.000 0.976 176 D CA 1.391 55.376 54.000 -0.026 0.000 0.853 176 D CB 0.181 40.965 40.800 -0.027 0.000 0.939 176 D HN 0.282 nan 8.370 nan 0.000 0.481 177 T N -0.474 114.062 114.554 -0.031 0.000 3.087 177 T HA 0.105 4.454 4.350 -0.001 0.000 0.237 177 T C 0.957 175.649 174.700 -0.014 0.000 0.990 177 T CA 0.154 62.240 62.100 -0.022 0.000 1.160 177 T CB 0.498 69.354 68.868 -0.019 0.000 0.923 177 T HN 0.046 nan 8.240 nan 0.000 0.442 178 V N 0.556 120.462 119.914 -0.012 0.000 2.834 178 V HA 0.629 4.749 4.120 -0.001 0.000 0.313 178 V C -0.818 175.303 176.094 0.046 0.000 1.060 178 V CA -1.230 61.090 62.300 0.034 0.000 0.989 178 V CB 1.457 33.327 31.823 0.078 0.000 1.041 178 V HN 0.101 nan 8.190 nan 0.000 0.459 179 K N 3.354 123.810 120.400 0.094 0.000 2.118 179 K HA 0.617 4.936 4.320 -0.001 0.000 0.267 179 K C -0.669 176.130 176.600 0.332 0.000 0.991 179 K CA -0.443 55.947 56.287 0.173 0.000 0.916 179 K CB 1.632 34.137 32.500 0.009 0.000 1.041 179 K HN 0.867 nan 8.250 nan 0.000 0.455 180 M N 2.752 122.605 119.600 0.423 0.000 2.267 180 M HA 0.257 4.736 4.480 -0.001 0.000 0.289 180 M C -1.690 174.774 176.300 0.274 0.000 1.043 180 M CA -0.874 54.638 55.300 0.353 0.000 0.928 180 M CB 1.738 34.463 32.600 0.210 0.000 1.613 180 M HN 0.267 nan 8.290 nan 0.000 0.450 181 V N 5.317 125.377 119.914 0.243 0.000 2.370 181 V HA 0.335 4.455 4.120 -0.001 0.000 0.279 181 V C -1.160 174.998 176.094 0.105 0.000 1.029 181 V CA -0.446 61.896 62.300 0.071 0.000 0.870 181 V CB 1.095 32.980 31.823 0.103 0.000 0.984 181 V HN 0.776 nan 8.190 nan 0.000 0.451 182 Y N 5.587 125.813 120.300 -0.124 0.000 2.352 182 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 182 Y C -0.714 174.963 175.900 -0.371 0.000 0.992 182 Y CA -0.921 57.072 58.100 -0.179 0.000 1.100 182 Y CB 1.303 39.642 38.460 -0.202 0.000 1.192 182 Y HN 0.396 nan 8.280 nan 0.000 0.458 183 L N 5.920 126.786 121.223 -0.595 0.000 2.307 183 L HA 0.724 5.064 4.340 -0.001 0.000 0.284 183 L C -0.394 176.167 176.870 -0.516 0.000 1.023 183 L CA -0.525 54.042 54.840 -0.456 0.000 0.810 183 L CB 1.066 43.032 42.059 -0.155 0.000 1.231 183 L HN 0.862 nan 8.230 nan 0.000 0.423 184 A N 5.210 127.822 122.820 -0.347 0.000 2.356 184 A HA 0.895 5.215 4.320 -0.001 0.000 0.323 184 A C -0.561 177.216 177.584 0.323 0.000 1.119 184 A CA -0.651 51.406 52.037 0.033 0.000 0.790 184 A CB 2.104 21.113 19.000 0.016 0.000 1.273 184 A HN 0.766 nan 8.150 nan 0.000 0.452 185 R N 0.990 121.821 120.500 0.551 0.000 2.707 185 R HA 0.253 4.593 4.340 -0.001 0.000 0.272 185 R C -1.501 175.116 176.300 0.529 0.000 1.011 185 R CA -0.670 55.757 56.100 0.544 0.000 0.893 185 R CB 1.447 31.906 30.300 0.265 0.000 1.233 185 R HN 0.823 nan 8.270 nan 0.000 0.464 186 D N 4.175 124.772 120.400 0.328 0.000 2.570 186 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 186 D C -1.383 174.808 176.300 -0.183 0.000 1.171 186 D CA -0.919 53.028 54.000 -0.088 0.000 0.879 186 D CB 1.319 42.090 40.800 -0.049 0.000 1.143 186 D HN 0.313 nan 8.370 nan 0.000 0.511 187 P HA -0.121 nan 4.420 nan 0.000 0.222 187 P C 1.174 178.404 177.300 -0.117 0.000 1.147 187 P CA 0.849 63.678 63.100 -0.452 0.000 0.790 187 P CB 0.328 31.483 31.700 -0.908 0.000 0.780 188 R N 0.013 120.361 120.500 -0.254 0.000 2.073 188 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 188 R C 2.011 178.215 176.300 -0.160 0.000 1.134 188 R CA 1.558 57.427 56.100 -0.384 0.000 0.952 188 R CB -0.692 28.788 30.300 -1.368 0.000 0.850 188 R HN 0.174 nan 8.270 nan 0.000 0.433 189 D N 0.070 120.394 120.400 -0.126 0.000 2.178 189 D HA -0.090 4.550 4.640 -0.001 0.000 0.202 189 D C 1.924 178.165 176.300 -0.099 0.000 0.974 189 D CA 0.858 54.837 54.000 -0.037 0.000 0.841 189 D CB -0.026 40.789 40.800 0.025 0.000 0.953 189 D HN 0.009 nan 8.370 nan 0.000 0.478 190 V N 1.475 121.327 119.914 -0.103 0.000 2.343 190 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 190 V C 2.543 178.519 176.094 -0.196 0.000 1.051 190 V CA 1.696 63.947 62.300 -0.082 0.000 1.036 190 V CB -0.700 31.153 31.823 0.050 0.000 0.654 190 V HN 0.165 nan 8.190 nan 0.000 0.451 191 A N -0.099 122.521 122.820 -0.333 0.000 1.865 191 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 191 A C 2.410 180.003 177.584 0.016 0.000 1.191 191 A CA 2.290 54.130 52.037 -0.328 0.000 0.623 191 A CB -0.817 18.213 19.000 0.050 0.000 0.826 191 A HN 0.318 nan 8.150 nan 0.000 0.444 192 V N -0.555 119.317 119.914 -0.070 0.000 2.287 192 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 192 V C 2.814 178.780 176.094 -0.214 0.000 1.053 192 V CA 2.407 64.445 62.300 -0.437 0.000 1.027 192 V CB -0.893 30.482 31.823 -0.746 0.000 0.646 192 V HN 0.642 nan 8.190 nan 0.000 0.447 193 S N -0.487 115.128 115.700 -0.142 0.000 2.359 193 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 193 S C 2.250 176.808 174.600 -0.070 0.000 1.035 193 S CA 2.078 60.233 58.200 -0.076 0.000 1.018 193 S CB -0.328 62.798 63.200 -0.122 0.000 0.876 193 S HN 0.626 nan 8.310 nan 0.000 0.448 194 S N 0.511 116.146 115.700 -0.108 0.000 2.399 194 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 194 S C 1.428 175.761 174.600 -0.445 0.000 1.022 194 S CA 1.341 59.492 58.200 -0.082 0.000 0.983 194 S CB -0.500 62.800 63.200 0.166 0.000 0.803 194 S HN 0.701 nan 8.310 nan 0.000 0.480 195 F N 2.188 121.534 119.950 -1.007 0.000 2.146 195 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 195 F C 2.341 177.824 175.800 -0.529 0.000 1.096 195 F CA 1.603 58.861 58.000 -1.236 0.000 1.275 195 F CB -0.435 38.042 39.000 -0.871 0.000 1.008 195 F HN 0.239 nan 8.300 nan 0.000 0.480 196 H N -1.060 117.784 119.070 -0.377 0.000 2.423 196 H HA -0.147 4.409 4.556 -0.001 0.000 0.297 196 H C 2.253 177.440 175.328 -0.234 0.000 1.075 196 H CA 1.699 57.543 56.048 -0.339 0.000 1.342 196 H CB -0.748 28.944 29.762 -0.116 0.000 1.395 196 H HN 0.502 nan 8.280 nan 0.000 0.530 197 H N 0.681 119.677 119.070 -0.122 0.000 2.436 197 H HA 0.037 4.593 4.556 -0.000 0.000 0.294 197 H C 2.007 177.297 175.328 -0.064 0.000 1.048 197 H CA 1.044 57.060 56.048 -0.053 0.000 1.353 197 H CB 0.227 29.989 29.762 -0.000 0.000 1.414 197 H HN 0.287 nan 8.280 nan 0.000 0.536 198 A N 2.181 124.944 122.820 -0.096 0.000 1.877 198 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 198 A C 2.541 179.987 177.584 -0.230 0.000 1.186 198 A CA 0.954 52.932 52.037 -0.098 0.000 0.620 198 A CB -0.387 18.618 19.000 0.009 0.000 0.822 198 A HN 0.283 nan 8.150 nan 0.000 0.443 199 R N -0.827 119.460 120.500 -0.355 0.000 2.103 199 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 199 R C 2.089 178.163 176.300 -0.377 0.000 1.142 199 R CA 1.610 57.495 56.100 -0.358 0.000 0.960 199 R CB -1.348 28.687 30.300 -0.441 0.000 0.858 199 R HN 0.553 nan 8.270 nan 0.000 0.439 200 L N 1.010 122.036 121.223 -0.328 0.000 2.013 200 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 200 L C 1.777 178.412 176.870 -0.391 0.000 1.073 200 L CA 1.782 56.426 54.840 -0.326 0.000 0.753 200 L CB -0.290 41.652 42.059 -0.195 0.000 0.890 200 L HN 0.109 nan 8.230 nan 0.000 0.432 201 L N -1.548 119.481 121.223 -0.323 0.000 2.685 201 L HA 0.108 4.448 4.340 -0.001 0.000 0.233 201 L C -0.003 176.882 176.870 0.024 0.000 1.173 201 L CA -0.208 54.540 54.840 -0.154 0.000 0.961 201 L CB -0.383 41.581 42.059 -0.158 0.000 1.217 201 L HN 0.233 nan 8.230 nan 0.000 0.478 202 Y N -2.002 118.264 120.300 -0.058 0.000 3.825 202 Y HA -0.294 4.256 4.550 -0.000 0.000 0.221 202 Y C 1.414 177.308 175.900 -0.010 0.000 1.195 202 Y CA 0.022 58.119 58.100 -0.005 0.000 1.699 202 Y CB -2.181 36.316 38.460 0.063 0.000 1.531 202 Y HN 0.215 nan 8.280 nan 0.000 0.640 203 L N -1.037 120.171 121.223 -0.025 0.000 2.179 203 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 203 L C 1.273 178.187 176.870 0.073 0.000 1.096 203 L CA 0.632 55.380 54.840 -0.153 0.000 0.779 203 L CB -0.137 41.806 42.059 -0.194 0.000 0.922 203 L HN 0.166 nan 8.230 nan 0.000 0.443 204 L N 0.872 122.146 121.223 0.085 0.000 2.375 204 L HA 0.181 4.521 4.340 -0.001 0.000 0.271 204 L C -0.209 176.748 176.870 0.145 0.000 1.107 204 L CA -0.611 54.309 54.840 0.133 0.000 0.806 204 L CB 0.511 42.611 42.059 0.068 0.000 1.146 204 L HN 0.125 nan 8.230 nan 0.000 0.447 205 N N 1.760 120.557 118.700 0.163 0.000 2.452 205 N HA -0.033 4.706 4.740 -0.001 0.000 0.266 205 N C 0.644 176.231 175.510 0.128 0.000 1.209 205 N CA 0.075 53.211 53.050 0.143 0.000 0.929 205 N CB 0.800 39.368 38.487 0.135 0.000 1.063 205 N HN 0.390 nan 8.380 nan 0.000 0.472 206 K N 1.432 121.900 120.400 0.114 0.000 2.360 206 K HA -0.069 4.251 4.320 -0.001 0.000 0.201 206 K C 0.886 177.550 176.600 0.106 0.000 1.046 206 K CA 1.224 57.573 56.287 0.102 0.000 0.945 206 K CB 0.232 32.790 32.500 0.096 0.000 0.750 206 K HN 0.441 nan 8.250 nan 0.000 0.464 207 Q N -0.283 119.578 119.800 0.102 0.000 2.403 207 Q HA 0.127 4.467 4.340 -0.001 0.000 0.203 207 Q C -0.014 176.050 176.000 0.107 0.000 0.932 207 Q CA 0.222 56.081 55.803 0.093 0.000 0.945 207 Q CB 0.506 29.289 28.738 0.076 0.000 1.045 207 Q HN 0.045 nan 8.270 nan 0.000 0.511 208 S N 2.638 118.420 115.700 0.136 0.000 2.586 208 S HA 0.283 4.752 4.470 -0.001 0.000 0.274 208 S C 0.346 175.078 174.600 0.220 0.000 1.281 208 S CA -0.706 57.590 58.200 0.160 0.000 1.035 208 S CB 0.687 63.999 63.200 0.187 0.000 0.962 208 S HN 0.413 nan 8.310 nan 0.000 0.512 209 N N 0.616 119.419 118.700 0.173 0.000 2.671 209 N HA 0.319 5.059 4.740 -0.001 0.000 0.303 209 N C 0.404 175.917 175.510 0.005 0.000 1.277 209 N CA -1.031 52.109 53.050 0.150 0.000 0.933 209 N CB -0.269 38.258 38.487 0.066 0.000 1.190 209 N HN 0.413 nan 8.380 nan 0.000 0.600 210 F N 0.083 119.733 119.950 -0.499 0.000 2.186 210 F HA 0.076 4.602 4.527 -0.001 0.000 0.299 210 F C 2.128 177.745 175.800 -0.306 0.000 1.090 210 F CA 1.500 58.951 58.000 -0.914 0.000 1.307 210 F CB -0.070 38.313 39.000 -1.028 0.000 1.019 210 F HN 0.659 nan 8.300 nan 0.000 0.489 211 K N 0.289 120.470 120.400 -0.364 0.000 2.063 211 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 211 K C 1.792 178.261 176.600 -0.219 0.000 1.048 211 K CA 2.010 58.105 56.287 -0.321 0.000 0.928 211 K CB -0.384 32.033 32.500 -0.139 0.000 0.713 211 K HN 0.220 nan 8.250 nan 0.000 0.442 212 D N 0.143 120.468 120.400 -0.126 0.000 2.123 212 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 212 D C 1.709 177.954 176.300 -0.091 0.000 0.992 212 D CA 1.086 55.047 54.000 -0.064 0.000 0.833 212 D CB -0.306 40.505 40.800 0.019 0.000 0.954 212 D HN 0.228 nan 8.370 nan 0.000 0.455 213 F N 0.737 120.553 119.950 -0.223 0.000 2.102 213 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 213 F C 2.383 178.012 175.800 -0.284 0.000 1.105 213 F CA 1.459 59.331 58.000 -0.214 0.000 1.239 213 F CB -0.204 38.733 39.000 -0.106 0.000 0.991 213 F HN 0.081 nan 8.300 nan 0.000 0.474 214 W N 1.521 122.460 121.300 -0.601 0.000 2.355 214 W HA -0.207 4.453 4.660 -0.001 0.000 0.309 214 W C 1.993 178.377 176.519 -0.224 0.000 1.206 214 W CA 1.572 58.586 57.345 -0.551 0.000 1.284 214 W CB -0.278 28.635 29.460 -0.912 0.000 1.145 214 W HN 0.027 nan 8.180 nan 0.000 0.502 215 E N 0.581 120.605 120.200 -0.293 0.000 2.065 215 E HA -0.330 4.020 4.350 -0.001 0.000 0.201 215 E C 2.084 178.461 176.600 -0.372 0.000 1.016 215 E CA 2.170 58.421 56.400 -0.247 0.000 0.818 215 E CB -1.145 28.466 29.700 -0.148 0.000 0.749 215 E HN 0.459 nan 8.360 nan 0.000 0.453 216 M N -0.514 118.872 119.600 -0.357 0.000 2.086 216 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 216 M C 2.237 178.273 176.300 -0.440 0.000 1.067 216 M CA 1.423 56.499 55.300 -0.374 0.000 1.116 216 M CB -0.176 32.221 32.600 -0.340 0.000 1.348 216 M HN 0.088 nan 8.290 nan 0.000 0.407 217 F N 1.086 120.640 119.950 -0.660 0.000 2.075 217 F HA -0.289 4.238 4.527 -0.001 0.000 0.297 217 F C 2.710 178.124 175.800 -0.643 0.000 1.113 217 F CA 2.325 59.991 58.000 -0.556 0.000 1.218 217 F CB -0.686 38.043 39.000 -0.452 0.000 0.984 217 F HN 0.447 nan 8.300 nan 0.000 0.472 218 H N -0.003 118.357 119.070 -1.182 0.000 2.529 218 H HA 0.103 4.659 4.556 -0.001 0.000 0.277 218 H C 1.549 176.151 175.328 -1.209 0.000 0.999 218 H CA 0.953 55.912 56.048 -1.815 0.000 1.256 218 H CB -0.640 27.441 29.762 -2.802 0.000 1.402 218 H HN 0.314 nan 8.280 nan 0.000 0.566 219 R N 0.297 120.074 120.500 -1.205 0.000 2.334 219 R HA 0.145 4.484 4.340 -0.001 0.000 0.220 219 R C 0.643 176.662 176.300 -0.469 0.000 0.917 219 R CA 0.415 56.042 56.100 -0.788 0.000 1.073 219 R CB 0.484 30.381 30.300 -0.673 0.000 1.056 219 R HN 0.533 nan 8.270 nan 0.000 0.506 220 G N 1.024 109.550 108.800 -0.456 0.000 2.212 220 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.255 220 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.255 220 G C 0.204 174.929 174.900 -0.293 0.000 1.062 220 G CA -0.240 44.671 45.100 -0.316 0.000 0.815 220 G HN 0.335 nan 8.290 nan 0.000 0.497 221 L N -1.290 119.738 121.223 -0.324 0.000 3.298 221 L HA 0.407 4.747 4.340 -0.001 0.000 0.296 221 L C 0.461 177.129 176.870 -0.336 0.000 1.237 221 L CA -0.587 54.063 54.840 -0.316 0.000 1.038 221 L CB 0.298 42.200 42.059 -0.261 0.000 1.423 221 L HN 0.300 nan 8.230 nan 0.000 0.605 222 Y N 0.426 120.477 120.300 -0.415 0.000 2.602 222 Y HA 0.385 4.935 4.550 -0.001 0.000 0.330 222 Y C 0.758 176.498 175.900 -0.266 0.000 1.114 222 Y CA -1.073 56.829 58.100 -0.331 0.000 1.182 222 Y CB 1.234 39.611 38.460 -0.137 0.000 1.305 222 Y HN -0.125 nan 8.280 nan 0.000 0.502 223 T N 5.707 119.633 114.554 -1.047 0.000 2.800 223 T HA 0.027 4.376 4.350 -0.001 0.000 0.283 223 T C 0.237 174.839 174.700 -0.163 0.000 0.999 223 T CA 0.706 62.436 62.100 -0.617 0.000 1.176 223 T CB -0.273 68.218 68.868 -0.629 0.000 0.973 223 T HN 0.646 nan 8.240 nan 0.000 0.519 224 L N 1.674 122.839 121.223 -0.097 0.000 4.813 224 L HA -0.196 4.144 4.340 -0.001 0.000 0.434 224 L C 1.405 178.459 176.870 0.308 0.000 1.106 224 L CA 1.783 56.661 54.840 0.064 0.000 0.991 224 L CB -3.131 38.880 42.059 -0.081 0.000 2.005 224 L HN 1.024 nan 8.230 nan 0.000 0.817 225 T N -2.858 111.836 114.554 0.233 0.000 2.754 225 T HA 0.532 4.881 4.350 -0.001 0.000 0.286 225 T C -2.287 172.441 174.700 0.047 0.000 0.997 225 T CA -1.512 60.636 62.100 0.081 0.000 0.982 225 T CB 0.910 69.661 68.868 -0.194 0.000 1.027 225 T HN 0.069 nan 8.240 nan 0.000 0.529 226 P HA 0.082 nan 4.420 nan 0.000 0.267 226 P C 0.077 177.406 177.300 0.049 0.000 1.209 226 P CA -0.273 62.791 63.100 -0.060 0.000 0.763 226 P CB 0.034 31.679 31.700 -0.091 0.000 0.816 227 Y N 4.733 124.930 120.300 -0.172 0.000 2.040 227 Y HA -0.299 4.250 4.550 -0.001 0.000 0.275 227 Y C 1.722 177.571 175.900 -0.084 0.000 1.171 227 Y CA 1.806 59.733 58.100 -0.288 0.000 1.123 227 Y CB -0.933 37.217 38.460 -0.517 0.000 0.963 227 Y HN 0.245 nan 8.280 nan 0.000 0.493 228 F N 0.460 120.420 119.950 0.017 0.000 2.234 228 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 228 F C 2.364 178.144 175.800 -0.033 0.000 1.087 228 F CA 1.294 59.248 58.000 -0.077 0.000 1.340 228 F CB -0.230 38.723 39.000 -0.078 0.000 1.031 228 F HN 0.097 nan 8.300 nan 0.000 0.500 229 E N -0.563 119.744 120.200 0.180 0.000 2.051 229 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 229 E C 2.150 178.918 176.600 0.281 0.000 0.991 229 E CA 1.165 57.661 56.400 0.159 0.000 0.799 229 E CB -0.926 28.777 29.700 0.005 0.000 0.748 229 E HN 0.526 nan 8.360 nan 0.000 0.449 230 H N 0.654 119.887 119.070 0.271 0.000 2.319 230 H HA -0.109 4.447 4.556 -0.001 0.000 0.297 230 H C 2.066 177.486 175.328 0.155 0.000 1.097 230 H CA 1.913 58.124 56.048 0.272 0.000 1.285 230 H CB 0.259 30.195 29.762 0.291 0.000 1.368 230 H HN -0.033 nan 8.280 nan 0.000 0.495 231 V N 1.089 121.097 119.914 0.156 0.000 2.453 231 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 231 V C 2.500 178.665 176.094 0.119 0.000 1.048 231 V CA 1.592 63.984 62.300 0.153 0.000 1.049 231 V CB -0.345 31.538 31.823 0.101 0.000 0.672 231 V HN 0.324 nan 8.190 nan 0.000 0.457 232 K N -0.070 120.400 120.400 0.117 0.000 2.147 232 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 232 K C 2.157 178.810 176.600 0.089 0.000 1.049 232 K CA 1.469 57.829 56.287 0.122 0.000 0.936 232 K CB -0.146 32.419 32.500 0.108 0.000 0.722 232 K HN 0.575 nan 8.250 nan 0.000 0.446 233 E N 0.545 120.767 120.200 0.036 0.000 2.038 233 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 233 E C 2.082 178.622 176.600 -0.099 0.000 1.000 233 E CA 1.269 57.660 56.400 -0.016 0.000 0.803 233 E CB -0.134 29.556 29.700 -0.018 0.000 0.750 233 E HN 0.318 nan 8.360 nan 0.000 0.448 234 A N 1.607 124.279 122.820 -0.247 0.000 1.933 234 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 234 A C 1.918 179.442 177.584 -0.100 0.000 1.175 234 A CA 1.028 52.866 52.037 -0.332 0.000 0.628 234 A CB -1.003 17.310 19.000 -1.144 0.000 0.814 234 A HN 0.599 nan 8.150 nan 0.000 0.444 235 W N 0.814 121.946 121.300 -0.281 0.000 2.363 235 W HA -0.139 4.521 4.660 -0.001 0.000 0.296 235 W C 2.065 178.361 176.519 -0.371 0.000 1.212 235 W CA 1.675 58.666 57.345 -0.590 0.000 1.260 235 W CB -0.178 28.938 29.460 -0.573 0.000 1.131 235 W HN 0.418 nan 8.180 nan 0.000 0.530 236 A N 0.577 123.308 122.820 -0.150 0.000 2.067 236 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 236 A C 1.716 179.173 177.584 -0.212 0.000 1.158 236 A CA 1.156 53.096 52.037 -0.163 0.000 0.661 236 A CB -0.437 18.545 19.000 -0.030 0.000 0.801 236 A HN 0.043 nan 8.150 nan 0.000 0.452 237 K N -0.128 120.143 120.400 -0.215 0.000 2.410 237 K HA 0.050 4.370 4.320 -0.001 0.000 0.200 237 K C 1.522 177.980 176.600 -0.236 0.000 1.023 237 K CA 0.352 56.537 56.287 -0.170 0.000 1.149 237 K CB 0.065 32.503 32.500 -0.104 0.000 0.859 237 K HN 0.784 nan 8.250 nan 0.000 0.514 238 R N -0.102 120.117 120.500 -0.468 0.000 2.280 238 R HA -0.026 4.314 4.340 -0.001 0.000 0.207 238 R C 0.517 176.528 176.300 -0.482 0.000 1.043 238 R CA 1.012 56.794 56.100 -0.530 0.000 1.006 238 R CB -0.126 29.632 30.300 -0.903 0.000 0.885 238 R HN 0.146 nan 8.270 nan 0.000 0.467 239 H N 0.225 119.167 119.070 -0.214 0.000 2.575 239 H HA 0.124 4.679 4.556 -0.001 0.000 0.267 239 H C -0.203 175.085 175.328 -0.067 0.000 0.966 239 H CA -0.214 55.752 56.048 -0.137 0.000 1.165 239 H CB 0.036 29.709 29.762 -0.148 0.000 1.433 239 H HN 0.277 nan 8.280 nan 0.000 0.544 240 D N 2.478 122.894 120.400 0.027 0.000 2.458 240 D HA -0.030 4.609 4.640 -0.001 0.000 0.243 240 D C -1.483 174.870 176.300 0.088 0.000 1.146 240 D CA -1.361 52.663 54.000 0.040 0.000 0.877 240 D CB 1.889 42.699 40.800 0.016 0.000 1.176 240 D HN 0.078 nan 8.370 nan 0.000 0.461 241 P HA -0.078 nan 4.420 nan 0.000 0.223 241 P C 0.323 177.760 177.300 0.228 0.000 1.144 241 P CA 0.800 63.979 63.100 0.132 0.000 0.783 241 P CB 0.320 32.055 31.700 0.059 0.000 0.771 242 N N -1.368 117.457 118.700 0.209 0.000 2.214 242 N HA 0.149 4.889 4.740 -0.001 0.000 0.214 242 N C 0.008 175.784 175.510 0.443 0.000 1.132 242 N CA -0.012 53.201 53.050 0.271 0.000 0.856 242 N CB -0.085 38.458 38.487 0.093 0.000 1.020 242 N HN 0.170 nan 8.380 nan 0.000 0.509 243 M N 1.102 120.896 119.600 0.324 0.000 2.253 243 M HA 0.410 4.889 4.480 -0.001 0.000 0.314 243 M C -1.800 174.380 176.300 -0.200 0.000 1.019 243 M CA -0.975 54.380 55.300 0.092 0.000 0.932 243 M CB 1.441 34.049 32.600 0.013 0.000 1.606 243 M HN -0.132 nan 8.290 nan 0.000 0.430 244 L N 6.377 127.223 121.223 -0.627 0.000 2.301 244 L HA 0.545 4.885 4.340 -0.001 0.000 0.278 244 L C -1.966 174.756 176.870 -0.247 0.000 1.022 244 L CA -0.074 54.370 54.840 -0.660 0.000 0.854 244 L CB 0.507 41.810 42.059 -1.261 0.000 1.226 244 L HN 0.748 nan 8.230 nan 0.000 0.429 245 F N 6.000 125.798 119.950 -0.252 0.000 2.413 245 F HA 0.558 5.085 4.527 -0.000 0.000 0.359 245 F C -0.805 174.875 175.800 -0.201 0.000 1.122 245 F CA -0.240 57.660 58.000 -0.168 0.000 1.160 245 F CB 0.438 39.315 39.000 -0.204 0.000 1.146 245 F HN 0.361 nan 8.300 nan 0.000 0.514 246 L N 5.819 126.832 121.223 -0.351 0.000 2.323 246 L HA 0.518 4.858 4.340 -0.001 0.000 0.265 246 L C -1.078 175.516 176.870 -0.460 0.000 1.012 246 L CA -1.030 53.638 54.840 -0.286 0.000 0.820 246 L CB 1.973 43.858 42.059 -0.290 0.000 1.334 246 L HN 0.410 nan 8.230 nan 0.000 0.427 247 F N -0.269 119.628 119.950 -0.087 0.000 2.443 247 F HA 0.214 4.741 4.527 -0.001 0.000 0.335 247 F C 0.782 176.514 175.800 -0.113 0.000 1.104 247 F CA -0.330 57.661 58.000 -0.015 0.000 1.013 247 F CB 1.199 40.248 39.000 0.080 0.000 1.136 247 F HN 0.372 nan 8.300 nan 0.000 0.470 248 Y N 1.746 122.102 120.300 0.093 0.000 2.151 248 Y HA -0.276 4.274 4.550 -0.001 0.000 0.284 248 Y C 1.897 177.873 175.900 0.127 0.000 1.166 248 Y CA 2.124 60.275 58.100 0.084 0.000 1.163 248 Y CB -0.061 38.501 38.460 0.170 0.000 0.974 248 Y HN 0.642 nan 8.280 nan 0.000 0.511 249 E N 0.159 120.469 120.200 0.184 0.000 2.153 249 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 249 E C 1.756 178.352 176.600 -0.006 0.000 0.988 249 E CA 1.435 57.883 56.400 0.081 0.000 0.811 249 E CB -0.254 29.549 29.700 0.170 0.000 0.746 249 E HN 0.532 nan 8.360 nan 0.000 0.466 250 D N -0.431 119.976 120.400 0.012 0.000 2.219 250 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 250 D C 1.525 177.822 176.300 -0.004 0.000 0.970 250 D CA 0.845 54.844 54.000 -0.002 0.000 0.851 250 D CB -0.216 40.600 40.800 0.028 0.000 0.943 250 D HN 0.398 nan 8.370 nan 0.000 0.488 251 Y N 0.691 120.928 120.300 -0.104 0.000 2.224 251 Y HA -0.129 4.421 4.550 -0.001 0.000 0.289 251 Y C 2.456 178.252 175.900 -0.173 0.000 1.146 251 Y CA 0.272 58.275 58.100 -0.161 0.000 1.182 251 Y CB 0.021 38.320 38.460 -0.269 0.000 0.983 251 Y HN -0.051 nan 8.280 nan 0.000 0.524 252 L N -0.322 120.861 121.223 -0.067 0.000 2.131 252 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 252 L C 2.199 179.059 176.870 -0.018 0.000 1.087 252 L CA 1.167 55.965 54.840 -0.071 0.000 0.767 252 L CB -0.415 41.581 42.059 -0.105 0.000 0.917 252 L HN 0.137 nan 8.230 nan 0.000 0.441 253 K N -0.454 119.944 120.400 -0.003 0.000 2.076 253 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 253 K C 0.107 176.722 176.600 0.025 0.000 1.051 253 K CA 1.002 57.296 56.287 0.011 0.000 0.949 253 K CB 0.087 32.596 32.500 0.015 0.000 0.726 253 K HN 0.072 nan 8.250 nan 0.000 0.443 254 D N 0.084 120.508 120.400 0.041 0.000 2.823 254 D HA 0.046 4.686 4.640 -0.001 0.000 0.255 254 D C 0.167 176.518 176.300 0.086 0.000 1.257 254 D CA -0.187 53.846 54.000 0.055 0.000 0.803 254 D CB 0.435 41.267 40.800 0.052 0.000 1.384 254 D HN -0.147 nan 8.370 nan 0.000 0.541 255 L N 3.372 124.645 121.223 0.083 0.000 2.017 255 L HA 0.206 4.546 4.340 -0.001 0.000 0.208 255 L C -1.007 175.927 176.870 0.108 0.000 1.073 255 L CA 1.965 56.872 54.840 0.111 0.000 0.745 255 L CB -0.944 41.139 42.059 0.040 0.000 0.894 255 L HN 0.213 nan 8.230 nan 0.000 0.432 256 P HA -0.132 nan 4.420 nan 0.000 0.216 256 P C 1.621 178.974 177.300 0.088 0.000 1.153 256 P CA 1.934 65.081 63.100 0.077 0.000 0.858 256 P CB -0.439 31.297 31.700 0.060 0.000 0.789 257 G N -0.991 107.861 108.800 0.086 0.000 2.402 257 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 257 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 257 G C 1.696 176.658 174.900 0.104 0.000 1.162 257 G CA 0.859 46.010 45.100 0.085 0.000 0.777 257 G HN 0.194 nan 8.290 nan 0.000 0.539 258 S N 0.624 116.403 115.700 0.131 0.000 2.356 258 S HA -0.075 4.395 4.470 -0.001 0.000 0.223 258 S C 2.288 177.003 174.600 0.193 0.000 1.032 258 S CA 1.021 59.321 58.200 0.166 0.000 1.005 258 S CB -0.263 63.098 63.200 0.270 0.000 0.867 258 S HN 0.380 nan 8.310 nan 0.000 0.449 259 I N 1.816 122.496 120.570 0.184 0.000 2.208 259 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 259 I C 2.673 178.870 176.117 0.133 0.000 1.097 259 I CA 1.191 62.583 61.300 0.153 0.000 1.363 259 I CB -0.502 37.569 38.000 0.117 0.000 1.051 259 I HN 0.270 nan 8.210 nan 0.000 0.413 260 A N 0.770 123.659 122.820 0.114 0.000 1.933 260 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 260 A C 2.400 180.052 177.584 0.114 0.000 1.175 260 A CA 1.499 53.597 52.037 0.102 0.000 0.628 260 A CB -0.536 18.516 19.000 0.086 0.000 0.814 260 A HN 0.342 nan 8.150 nan 0.000 0.444 261 R N -0.670 119.901 120.500 0.117 0.000 2.075 261 R HA 0.008 4.348 4.340 -0.001 0.000 0.232 261 R C 1.977 178.373 176.300 0.160 0.000 1.126 261 R CA 1.465 57.636 56.100 0.118 0.000 0.963 261 R CB -0.446 29.906 30.300 0.086 0.000 0.858 261 R HN 0.569 nan 8.270 nan 0.000 0.435 262 I N 0.633 121.304 120.570 0.169 0.000 2.202 262 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 262 I C 2.642 178.907 176.117 0.246 0.000 1.091 262 I CA 1.268 62.702 61.300 0.224 0.000 1.368 262 I CB -0.429 37.702 38.000 0.218 0.000 1.058 262 I HN 0.172 nan 8.210 nan 0.000 0.410 263 A N 0.316 123.241 122.820 0.175 0.000 1.877 263 A HA -0.313 4.007 4.320 -0.001 0.000 0.216 263 A C 1.985 179.643 177.584 0.123 0.000 1.186 263 A CA 2.450 54.567 52.037 0.133 0.000 0.620 263 A CB -0.858 18.201 19.000 0.099 0.000 0.822 263 A HN 0.437 nan 8.150 nan 0.000 0.443 264 D N -1.666 118.815 120.400 0.135 0.000 2.117 264 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 264 D C 1.621 178.007 176.300 0.144 0.000 0.987 264 D CA 1.469 55.540 54.000 0.118 0.000 0.829 264 D CB -0.203 40.666 40.800 0.115 0.000 0.961 264 D HN 0.398 nan 8.370 nan 0.000 0.460 265 F N 0.633 120.614 119.950 0.052 0.000 2.161 265 F HA -0.045 4.482 4.527 -0.001 0.000 0.300 265 F C 1.497 177.324 175.800 0.045 0.000 1.089 265 F CA 1.159 59.190 58.000 0.051 0.000 1.282 265 F CB -0.084 38.955 39.000 0.065 0.000 1.010 265 F HN -0.012 nan 8.300 nan 0.000 0.485 266 L N -0.101 121.115 121.223 -0.011 0.000 2.599 266 L HA 0.222 4.562 4.340 -0.001 0.000 0.230 266 L C 1.522 178.336 176.870 -0.092 0.000 1.141 266 L CA 0.597 55.372 54.840 -0.108 0.000 0.877 266 L CB -0.898 41.188 42.059 0.045 0.000 1.009 266 L HN 0.434 nan 8.230 nan 0.000 0.447 267 G N 0.248 109.011 108.800 -0.061 0.000 2.149 267 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.235 267 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.235 267 G C -0.026 174.863 174.900 -0.018 0.000 1.018 267 G CA -0.214 44.859 45.100 -0.046 0.000 0.728 267 G HN 0.193 nan 8.290 nan 0.000 0.508 268 K N -0.467 119.937 120.400 0.005 0.000 2.259 268 K HA 0.627 4.947 4.320 -0.001 0.000 0.252 268 K C -0.519 176.096 176.600 0.026 0.000 0.936 268 K CA -1.244 55.050 56.287 0.012 0.000 0.810 268 K CB 2.009 34.518 32.500 0.015 0.000 1.143 268 K HN 0.027 nan 8.250 nan 0.000 0.427 269 K N 3.407 123.820 120.400 0.022 0.000 2.419 269 K HA 0.343 4.662 4.320 -0.001 0.000 0.244 269 K C -0.574 176.044 176.600 0.031 0.000 1.045 269 K CA -0.271 56.033 56.287 0.029 0.000 1.004 269 K CB -0.249 32.265 32.500 0.023 0.000 1.376 269 K HN 0.531 nan 8.250 nan 0.000 0.460 270 L N 2.255 123.502 121.223 0.041 0.000 2.395 270 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 270 L C 0.814 177.710 176.870 0.045 0.000 1.133 270 L CA -0.648 54.218 54.840 0.044 0.000 0.812 270 L CB 1.263 43.355 42.059 0.056 0.000 1.125 270 L HN 0.644 nan 8.230 nan 0.000 0.452 271 S N 0.128 115.855 115.700 0.044 0.000 2.645 271 S HA 0.075 4.544 4.470 -0.001 0.000 0.266 271 S C 0.808 175.437 174.600 0.047 0.000 1.258 271 S CA -0.510 57.715 58.200 0.041 0.000 0.990 271 S CB 1.611 64.833 63.200 0.038 0.000 0.967 271 S HN 0.680 nan 8.310 nan 0.000 0.556 272 E N 0.964 121.189 120.200 0.042 0.000 2.070 272 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 272 E C 1.601 178.229 176.600 0.046 0.000 1.004 272 E CA 2.140 58.566 56.400 0.043 0.000 0.805 272 E CB -0.544 29.177 29.700 0.036 0.000 0.744 272 E HN 0.798 nan 8.360 nan 0.000 0.451 273 E N 0.121 120.347 120.200 0.043 0.000 2.118 273 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 273 E C 2.216 178.853 176.600 0.061 0.000 0.992 273 E CA 1.604 58.031 56.400 0.045 0.000 0.804 273 E CB -0.133 29.590 29.700 0.038 0.000 0.741 273 E HN 0.427 nan 8.360 nan 0.000 0.458 274 Q N -0.179 119.663 119.800 0.070 0.000 2.083 274 Q HA -0.052 4.287 4.340 -0.001 0.000 0.198 274 Q C 2.231 178.297 176.000 0.109 0.000 0.969 274 Q CA 0.968 56.829 55.803 0.097 0.000 0.838 274 Q CB -0.074 28.714 28.738 0.084 0.000 0.900 274 Q HN 0.312 nan 8.270 nan 0.000 0.436 275 I N 0.727 121.350 120.570 0.088 0.000 2.208 275 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 275 I C 2.308 178.479 176.117 0.089 0.000 1.097 275 I CA 0.928 62.281 61.300 0.090 0.000 1.363 275 I CB -0.147 37.898 38.000 0.076 0.000 1.051 275 I HN 0.200 nan 8.210 nan 0.000 0.413 276 Q N 0.191 120.035 119.800 0.073 0.000 2.119 276 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 276 Q C 2.217 178.259 176.000 0.069 0.000 0.972 276 Q CA 1.324 57.163 55.803 0.061 0.000 0.847 276 Q CB -0.472 28.292 28.738 0.043 0.000 0.903 276 Q HN 0.455 nan 8.270 nan 0.000 0.433 277 R N 0.206 120.756 120.500 0.083 0.000 2.073 277 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 277 R C 2.332 178.733 176.300 0.168 0.000 1.134 277 R CA 0.967 57.113 56.100 0.076 0.000 0.952 277 R CB -0.230 30.122 30.300 0.088 0.000 0.850 277 R HN 0.199 nan 8.270 nan 0.000 0.433 278 L N -0.067 121.308 121.223 0.253 0.000 2.083 278 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 278 L C 2.659 179.648 176.870 0.198 0.000 1.083 278 L CA 1.436 56.449 54.840 0.288 0.000 0.752 278 L CB -0.473 41.705 42.059 0.199 0.000 0.899 278 L HN 0.278 nan 8.230 nan 0.000 0.433 279 S N -0.260 115.512 115.700 0.120 0.000 2.356 279 S HA -0.211 4.259 4.470 -0.001 0.000 0.223 279 S C 1.849 176.484 174.600 0.058 0.000 1.032 279 S CA 1.561 59.800 58.200 0.065 0.000 1.005 279 S CB -0.082 63.149 63.200 0.052 0.000 0.867 279 S HN 0.449 nan 8.310 nan 0.000 0.449 280 E N -0.596 119.647 120.200 0.072 0.000 2.110 280 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 280 E C 1.956 178.607 176.600 0.086 0.000 0.988 280 E CA 1.333 57.766 56.400 0.054 0.000 0.804 280 E CB -0.255 29.461 29.700 0.027 0.000 0.745 280 E HN 0.697 nan 8.360 nan 0.000 0.458 281 H N 0.098 119.191 119.070 0.039 0.000 2.456 281 H HA -0.036 4.519 4.556 -0.001 0.000 0.296 281 H C 1.435 176.834 175.328 0.118 0.000 1.079 281 H CA 0.987 57.097 56.048 0.103 0.000 1.322 281 H CB 0.195 30.107 29.762 0.251 0.000 1.388 281 H HN 0.050 nan 8.280 nan 0.000 0.538 282 L N 0.828 122.044 121.223 -0.011 0.000 2.607 282 L HA 0.029 4.369 4.340 -0.001 0.000 0.228 282 L C 0.609 177.374 176.870 -0.177 0.000 1.123 282 L CA 0.155 54.836 54.840 -0.265 0.000 0.890 282 L CB -1.250 40.614 42.059 -0.324 0.000 1.103 282 L HN 0.423 nan 8.230 nan 0.000 0.468 283 N N 0.651 119.325 118.700 -0.043 0.000 2.219 283 N HA -0.239 4.500 4.740 -0.001 0.000 0.263 283 N C 1.104 176.653 175.510 0.065 0.000 1.269 283 N CA 0.237 53.301 53.050 0.023 0.000 0.831 283 N CB 0.570 39.075 38.487 0.030 0.000 1.059 283 N HN 0.065 nan 8.380 nan 0.000 0.475 284 F N 4.422 124.363 119.950 -0.015 0.000 2.069 284 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 284 F C 2.050 177.891 175.800 0.068 0.000 1.113 284 F CA 1.602 59.619 58.000 0.029 0.000 1.214 284 F CB 0.031 39.041 39.000 0.016 0.000 0.978 284 F HN 0.575 nan 8.300 nan 0.000 0.474 285 E N 0.626 120.854 120.200 0.046 0.000 2.051 285 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 285 E C 2.247 178.783 176.600 -0.107 0.000 0.991 285 E CA 1.390 57.756 56.400 -0.057 0.000 0.799 285 E CB -0.601 29.130 29.700 0.051 0.000 0.748 285 E HN 0.469 nan 8.360 nan 0.000 0.449 286 K N -0.154 120.218 120.400 -0.047 0.000 2.044 286 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 286 K C 2.169 178.720 176.600 -0.081 0.000 1.049 286 K CA 1.333 57.589 56.287 -0.053 0.000 0.927 286 K CB -0.322 32.163 32.500 -0.026 0.000 0.713 286 K HN 0.010 nan 8.250 nan 0.000 0.443 287 F N 1.852 121.644 119.950 -0.263 0.000 2.186 287 F HA -0.129 4.397 4.527 -0.000 0.000 0.299 287 F C 2.303 177.926 175.800 -0.296 0.000 1.090 287 F CA 1.741 59.569 58.000 -0.287 0.000 1.307 287 F CB -0.106 38.732 39.000 -0.269 0.000 1.019 287 F HN 0.011 nan 8.300 nan 0.000 0.489 288 K N -0.061 120.140 120.400 -0.332 0.000 2.147 288 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 288 K C 1.293 177.743 176.600 -0.249 0.000 1.049 288 K CA 1.698 57.751 56.287 -0.390 0.000 0.936 288 K CB -0.207 31.939 32.500 -0.590 0.000 0.722 288 K HN 0.186 nan 8.250 nan 0.000 0.446 289 N N 1.298 119.874 118.700 -0.207 0.000 2.322 289 N HA -0.069 4.671 4.740 -0.001 0.000 0.194 289 N C -0.375 175.049 175.510 -0.145 0.000 1.126 289 N CA 0.135 53.100 53.050 -0.141 0.000 0.845 289 N CB 0.048 38.474 38.487 -0.103 0.000 0.976 289 N HN 0.177 nan 8.380 nan 0.000 0.475 290 N N 0.971 119.536 118.700 -0.223 0.000 2.482 290 N HA 0.079 4.818 4.740 -0.001 0.000 0.242 290 N C 1.244 176.630 175.510 -0.207 0.000 1.100 290 N CA -0.137 52.773 53.050 -0.235 0.000 0.946 290 N CB 0.560 38.821 38.487 -0.378 0.000 1.227 290 N HN 0.107 nan 8.380 nan 0.000 0.508 291 G N 2.547 111.283 108.800 -0.108 0.000 2.499 291 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.221 291 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.221 291 G C 1.289 176.198 174.900 0.015 0.000 1.109 291 G CA 0.894 45.976 45.100 -0.031 0.000 0.749 291 G HN 0.655 nan 8.290 nan 0.000 0.568 292 A N 0.028 122.796 122.820 -0.086 0.000 2.067 292 A HA 0.205 4.525 4.320 -0.001 0.000 0.219 292 A C 2.330 179.876 177.584 -0.064 0.000 1.158 292 A CA 2.203 54.185 52.037 -0.091 0.000 0.661 292 A CB -0.183 18.714 19.000 -0.172 0.000 0.801 292 A HN 1.055 nan 8.150 nan 0.000 0.452 293 V N -3.236 116.562 119.914 -0.194 0.000 3.485 293 V HA 0.123 4.243 4.120 -0.001 0.000 0.280 293 V C 0.858 176.825 176.094 -0.212 0.000 1.495 293 V CA 0.659 62.802 62.300 -0.261 0.000 1.018 293 V CB -0.581 30.920 31.823 -0.536 0.000 0.818 293 V HN 0.515 nan 8.190 nan 0.000 0.436 294 N N 0.486 119.076 118.700 -0.183 0.000 2.398 294 N HA 0.086 4.826 4.740 -0.001 0.000 0.188 294 N C 1.022 176.498 175.510 -0.058 0.000 1.122 294 N CA 0.471 53.482 53.050 -0.064 0.000 0.866 294 N CB -0.083 38.351 38.487 -0.089 0.000 0.970 294 N HN 0.405 nan 8.380 nan 0.000 0.462 295 M N -1.257 118.209 119.600 -0.224 0.000 2.811 295 M HA -0.189 4.291 4.480 -0.001 0.000 0.183 295 M C 0.022 176.213 176.300 -0.182 0.000 0.618 295 M CA 0.735 55.791 55.300 -0.406 0.000 0.633 295 M CB -1.478 30.650 32.600 -0.787 0.000 2.305 295 M HN 0.249 nan 8.290 nan 0.000 0.472 296 E N 1.136 121.303 120.200 -0.055 0.000 2.347 296 E HA -0.106 4.244 4.350 -0.001 0.000 0.196 296 E C 1.430 178.050 176.600 0.033 0.000 1.008 296 E CA 1.395 57.800 56.400 0.008 0.000 0.852 296 E CB -0.115 29.606 29.700 0.035 0.000 0.783 296 E HN 0.739 nan 8.360 nan 0.000 0.505 297 D N -0.230 120.189 120.400 0.031 0.000 2.221 297 D HA -0.216 4.423 4.640 -0.001 0.000 0.204 297 D C 1.307 177.651 176.300 0.074 0.000 0.982 297 D CA 0.883 54.891 54.000 0.014 0.000 0.857 297 D CB -0.528 40.139 40.800 -0.222 0.000 0.934 297 D HN 0.253 nan 8.370 nan 0.000 0.475 298 Y N 0.836 121.039 120.300 -0.161 0.000 2.395 298 Y HA 0.138 4.688 4.550 -0.001 0.000 0.293 298 Y C 2.662 178.522 175.900 -0.066 0.000 1.123 298 Y CA -0.153 57.877 58.100 -0.118 0.000 1.227 298 Y CB -0.572 37.810 38.460 -0.129 0.000 1.012 298 Y HN -0.076 nan 8.280 nan 0.000 0.552 299 R N 0.837 121.389 120.500 0.087 0.000 2.120 299 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 299 R C 1.730 178.041 176.300 0.019 0.000 1.123 299 R CA 1.670 57.792 56.100 0.037 0.000 0.975 299 R CB -0.014 30.292 30.300 0.011 0.000 0.866 299 R HN 0.439 nan 8.270 nan 0.000 0.446 300 E N 0.104 120.308 120.200 0.008 0.000 2.110 300 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 300 E C 1.969 178.552 176.600 -0.028 0.000 0.988 300 E CA 1.329 57.722 56.400 -0.010 0.000 0.804 300 E CB -0.122 29.570 29.700 -0.015 0.000 0.745 300 E HN 0.424 nan 8.360 nan 0.000 0.458 301 I N 0.100 120.643 120.570 -0.046 0.000 2.286 301 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 301 I C 1.509 177.604 176.117 -0.036 0.000 1.115 301 I CA 1.119 62.387 61.300 -0.054 0.000 1.392 301 I CB -0.200 37.737 38.000 -0.105 0.000 1.065 301 I HN 0.309 nan 8.210 nan 0.000 0.418 302 G N 1.448 110.243 108.800 -0.009 0.000 2.145 302 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.176 302 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.176 302 G C 0.524 175.441 174.900 0.029 0.000 1.013 302 G CA 0.152 45.246 45.100 -0.009 0.000 0.689 302 G HN 0.555 nan 8.290 nan 0.000 0.506 303 I N -2.540 118.093 120.570 0.105 0.000 4.147 303 I HA 0.606 4.776 4.170 -0.001 0.000 0.329 303 I C 0.265 176.565 176.117 0.304 0.000 1.424 303 I CA -0.539 60.888 61.300 0.213 0.000 1.127 303 I CB 0.322 38.443 38.000 0.202 0.000 1.128 303 I HN 0.022 nan 8.210 nan 0.000 0.417 304 L N 2.374 123.706 121.223 0.182 0.000 2.329 304 L HA 0.814 5.154 4.340 -0.001 0.000 0.279 304 L C 0.508 177.310 176.870 -0.114 0.000 1.014 304 L CA -0.942 53.892 54.840 -0.009 0.000 0.814 304 L CB 1.779 43.811 42.059 -0.046 0.000 1.257 304 L HN 0.185 nan 8.230 nan 0.000 0.424 305 A N 1.835 124.366 122.820 -0.480 0.000 2.425 305 A HA 0.235 4.554 4.320 -0.001 0.000 0.249 305 A C -0.337 177.116 177.584 -0.218 0.000 1.084 305 A CA -0.554 51.189 52.037 -0.489 0.000 0.781 305 A CB 0.037 18.595 19.000 -0.737 0.000 1.019 305 A HN 0.694 nan 8.150 nan 0.000 0.490 306 D N 0.910 121.256 120.400 -0.089 0.000 2.472 306 D HA 0.349 4.989 4.640 -0.001 0.000 0.237 306 D C 1.364 177.617 176.300 -0.078 0.000 1.141 306 D CA 1.882 55.844 54.000 -0.062 0.000 0.875 306 D CB 0.443 41.243 40.800 0.001 0.000 1.192 306 D HN 1.141 nan 8.370 nan 0.000 0.450 307 G N 0.971 109.737 108.800 -0.058 0.000 2.153 307 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.252 307 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.252 307 G C 0.089 174.972 174.900 -0.028 0.000 0.994 307 G CA 0.185 45.286 45.100 0.002 0.000 0.698 307 G HN 0.470 nan 8.290 nan 0.000 0.521 308 E N -0.613 119.479 120.200 -0.180 0.000 2.343 308 E HA 0.704 5.054 4.350 -0.001 0.000 0.270 308 E C -0.810 175.553 176.600 -0.394 0.000 0.895 308 E CA -0.647 55.659 56.400 -0.157 0.000 0.767 308 E CB 1.688 31.290 29.700 -0.163 0.000 1.248 308 E HN 0.467 nan 8.360 nan 0.000 0.440 309 H N 0.042 119.104 119.070 -0.014 0.000 2.894 309 H HA 0.200 4.756 4.556 -0.001 0.000 0.367 309 H C 0.088 175.465 175.328 0.082 0.000 1.144 309 H CA -0.592 55.475 56.048 0.030 0.000 1.180 309 H CB 1.247 31.019 29.762 0.015 0.000 1.758 309 H HN 0.473 nan 8.280 nan 0.000 0.541 310 F N 1.610 121.591 119.950 0.051 0.000 2.171 310 F HA 0.017 4.544 4.527 -0.001 0.000 0.300 310 F C 0.177 176.023 175.800 0.078 0.000 1.090 310 F CA 1.058 59.086 58.000 0.046 0.000 1.293 310 F CB 0.361 39.348 39.000 -0.022 0.000 1.013 310 F HN 0.357 nan 8.300 nan 0.000 0.486 311 I N 1.588 122.228 120.570 0.117 0.000 2.307 311 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 311 I C 0.885 177.086 176.117 0.140 0.000 1.021 311 I CA -0.023 61.309 61.300 0.052 0.000 1.224 311 I CB 0.844 38.819 38.000 -0.042 0.000 1.376 311 I HN 0.171 nan 8.210 nan 0.000 0.470 312 R N 4.414 125.054 120.500 0.233 0.000 1.966 312 R HA 0.223 4.563 4.340 -0.001 0.000 0.191 312 R C 1.144 177.626 176.300 0.303 0.000 1.542 312 R CA 0.292 56.507 56.100 0.191 0.000 1.210 312 R CB 0.548 30.867 30.300 0.033 0.000 1.039 312 R HN 0.327 nan 8.270 nan 0.000 0.476 313 K N -1.574 118.913 120.400 0.145 0.000 2.485 313 K HA 0.251 4.571 4.320 -0.001 0.000 0.200 313 K C 0.375 176.509 176.600 -0.777 0.000 1.352 313 K CA 0.894 57.075 56.287 -0.176 0.000 0.953 313 K CB 0.977 33.400 32.500 -0.128 0.000 1.387 313 K HN 0.496 nan 8.250 nan 0.000 0.512 314 G N 3.472 112.017 108.800 -0.425 0.000 2.225 314 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.264 314 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.264 314 G C -0.235 174.550 174.900 -0.192 0.000 1.060 314 G CA 0.364 45.245 45.100 -0.365 0.000 0.833 314 G HN 0.057 nan 8.290 nan 0.000 0.498 315 K N -0.505 119.846 120.400 -0.082 0.000 2.221 315 K HA 0.866 5.186 4.320 -0.001 0.000 0.243 315 K C 0.179 176.853 176.600 0.123 0.000 0.968 315 K CA -0.175 56.103 56.287 -0.014 0.000 0.846 315 K CB 2.086 34.542 32.500 -0.073 0.000 1.141 315 K HN 0.751 nan 8.250 nan 0.000 0.434 316 A N -0.479 122.414 122.820 0.123 0.000 2.324 316 A HA 0.635 4.955 4.320 -0.001 0.000 0.330 316 A C 0.791 178.415 177.584 0.066 0.000 1.165 316 A CA 0.239 52.371 52.037 0.157 0.000 0.813 316 A CB 0.636 19.749 19.000 0.188 0.000 1.197 316 A HN 0.855 nan 8.150 nan 0.000 0.484 317 G N -0.203 108.652 108.800 0.093 0.000 2.176 317 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.232 317 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.232 317 G C 0.835 175.522 174.900 -0.355 0.000 0.986 317 G CA 0.365 45.411 45.100 -0.090 0.000 0.643 317 G HN 1.054 nan 8.290 nan 0.000 0.522 318 C N 2.226 121.439 119.300 -0.146 0.000 2.576 318 C HA 0.147 4.606 4.460 -0.001 0.000 0.267 318 C C 2.566 177.533 174.990 -0.040 0.000 1.364 318 C CA 0.508 59.449 59.018 -0.128 0.000 1.723 318 C CB -1.967 25.756 27.740 -0.028 0.000 1.778 318 C HN 0.783 nan 8.230 nan 0.000 0.572 319 W N 1.715 122.971 121.300 -0.074 0.000 2.341 319 W HA -0.160 4.500 4.660 -0.001 0.000 0.283 319 W C 1.751 178.239 176.519 -0.051 0.000 1.215 319 W CA 0.474 57.749 57.345 -0.118 0.000 1.211 319 W CB -1.180 28.044 29.460 -0.394 0.000 1.131 319 W HN 0.355 nan 8.180 nan 0.000 0.552 320 R N 0.784 120.774 120.500 -0.850 0.000 2.200 320 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 320 R C 1.443 177.604 176.300 -0.231 0.000 1.127 320 R CA 1.682 57.339 56.100 -0.739 0.000 0.989 320 R CB -0.364 29.399 30.300 -0.895 0.000 0.869 320 R HN 0.111 nan 8.270 nan 0.000 0.459 321 D N -0.925 119.394 120.400 -0.135 0.000 2.347 321 D HA -0.082 4.558 4.640 -0.001 0.000 0.215 321 D C 0.755 176.887 176.300 -0.282 0.000 0.976 321 D CA 1.065 54.950 54.000 -0.192 0.000 0.884 321 D CB 0.193 40.843 40.800 -0.251 0.000 0.915 321 D HN 0.317 nan 8.370 nan 0.000 0.526 322 Y N -1.332 118.945 120.300 -0.038 0.000 2.462 322 Y HA 0.204 4.753 4.550 -0.001 0.000 0.253 322 Y C 0.233 176.165 175.900 0.053 0.000 1.095 322 Y CA -0.262 57.775 58.100 -0.104 0.000 1.283 322 Y CB 0.453 38.610 38.460 -0.504 0.000 1.138 322 Y HN -0.235 nan 8.280 nan 0.000 0.522 323 F N 1.926 121.925 119.950 0.083 0.000 2.427 323 F HA 0.292 4.818 4.527 -0.001 0.000 0.346 323 F C 0.295 176.108 175.800 0.022 0.000 1.120 323 F CA -2.130 55.911 58.000 0.069 0.000 1.033 323 F CB 0.571 39.665 39.000 0.157 0.000 1.126 323 F HN 0.014 nan 8.300 nan 0.000 0.462 324 D N 1.597 122.059 120.400 0.104 0.000 2.447 324 D HA 0.094 4.734 4.640 -0.001 0.000 0.265 324 D C 0.954 177.315 176.300 0.103 0.000 1.250 324 D CA -0.373 53.669 54.000 0.070 0.000 1.046 324 D CB 0.501 41.312 40.800 0.019 0.000 1.095 324 D HN 0.449 nan 8.370 nan 0.000 0.555 325 E N 0.117 120.358 120.200 0.069 0.000 2.106 325 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 325 E C 1.667 178.319 176.600 0.087 0.000 0.984 325 E CA 1.463 57.909 56.400 0.077 0.000 0.806 325 E CB -0.669 29.060 29.700 0.048 0.000 0.750 325 E HN 0.810 nan 8.360 nan 0.000 0.458 326 E N 1.415 121.654 120.200 0.066 0.000 2.047 326 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 326 E C 2.261 178.913 176.600 0.087 0.000 0.987 326 E CA 1.268 57.708 56.400 0.066 0.000 0.799 326 E CB -0.309 29.417 29.700 0.045 0.000 0.752 326 E HN 0.178 nan 8.360 nan 0.000 0.449 327 M N 0.512 120.148 119.600 0.060 0.000 2.108 327 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 327 M C 2.381 178.796 176.300 0.192 0.000 1.066 327 M CA 2.121 57.435 55.300 0.024 0.000 1.107 327 M CB -0.502 31.927 32.600 -0.285 0.000 1.356 327 M HN 0.185 nan 8.290 nan 0.000 0.406 328 T N 0.543 115.259 114.554 0.271 0.000 2.684 328 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 328 T C 1.848 176.641 174.700 0.156 0.000 1.036 328 T CA 1.177 63.437 62.100 0.267 0.000 1.148 328 T CB -0.095 68.934 68.868 0.268 0.000 0.863 328 T HN 0.238 nan 8.240 nan 0.000 0.436 329 K N 1.110 121.595 120.400 0.142 0.000 2.155 329 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 329 K C 2.255 178.945 176.600 0.150 0.000 1.052 329 K CA 0.796 57.156 56.287 0.121 0.000 0.948 329 K CB -0.435 32.123 32.500 0.096 0.000 0.728 329 K HN 0.476 nan 8.250 nan 0.000 0.448 330 Q N 0.571 120.479 119.800 0.178 0.000 2.119 330 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 330 Q C 1.896 178.102 176.000 0.344 0.000 0.972 330 Q CA 1.359 57.297 55.803 0.226 0.000 0.847 330 Q CB 0.004 28.867 28.738 0.208 0.000 0.903 330 Q HN 0.273 nan 8.270 nan 0.000 0.433 331 A N 0.713 123.754 122.820 0.368 0.000 1.898 331 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 331 A C 1.769 179.538 177.584 0.307 0.000 1.181 331 A CA 1.460 53.779 52.037 0.469 0.000 0.620 331 A CB -0.466 18.603 19.000 0.115 0.000 0.819 331 A HN 0.489 nan 8.150 nan 0.000 0.442 332 E N -0.366 119.922 120.200 0.147 0.000 2.038 332 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 332 E C 2.096 178.766 176.600 0.117 0.000 1.000 332 E CA 1.587 58.040 56.400 0.089 0.000 0.803 332 E CB -0.160 29.580 29.700 0.067 0.000 0.750 332 E HN 0.652 nan 8.360 nan 0.000 0.448 333 K N 0.010 120.505 120.400 0.158 0.000 2.152 333 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 333 K C 1.900 178.623 176.600 0.205 0.000 1.048 333 K CA 1.481 57.859 56.287 0.151 0.000 0.933 333 K CB -0.153 32.439 32.500 0.154 0.000 0.721 333 K HN 0.191 nan 8.250 nan 0.000 0.447 334 W N 1.216 122.572 121.300 0.095 0.000 2.441 334 W HA 0.003 4.663 4.660 -0.000 0.000 0.302 334 W C 1.478 178.009 176.519 0.020 0.000 1.191 334 W CA 0.967 58.377 57.345 0.109 0.000 1.327 334 W CB -0.300 29.316 29.460 0.260 0.000 1.128 334 W HN -0.034 nan 8.180 nan 0.000 0.522 335 I N 0.985 121.537 120.570 -0.029 0.000 2.179 335 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 335 I C 2.571 178.483 176.117 -0.343 0.000 1.088 335 I CA 1.976 63.088 61.300 -0.314 0.000 1.357 335 I CB -0.752 37.206 38.000 -0.070 0.000 1.051 335 I HN -0.064 nan 8.210 nan 0.000 0.409 336 K N 1.150 121.459 120.400 -0.151 0.000 2.009 336 K HA -0.263 4.057 4.320 -0.001 0.000 0.210 336 K C 1.680 178.177 176.600 -0.172 0.000 1.049 336 K CA 2.312 58.524 56.287 -0.126 0.000 0.929 336 K CB -0.147 32.327 32.500 -0.045 0.000 0.714 336 K HN 0.174 nan 8.250 nan 0.000 0.440 337 D N 0.461 120.769 120.400 -0.153 0.000 2.149 337 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 337 D C 1.517 177.659 176.300 -0.263 0.000 0.990 337 D CA 0.994 54.906 54.000 -0.148 0.000 0.839 337 D CB -0.230 40.532 40.800 -0.062 0.000 0.948 337 D HN 0.334 nan 8.370 nan 0.000 0.460 338 N N -0.237 118.160 118.700 -0.505 0.000 2.424 338 N HA 0.050 4.790 4.740 -0.001 0.000 0.178 338 N C 1.353 176.513 175.510 -0.583 0.000 1.060 338 N CA 0.140 52.760 53.050 -0.717 0.000 0.901 338 N CB 0.603 38.146 38.487 -1.573 0.000 0.979 338 N HN 0.236 nan 8.380 nan 0.000 0.451 339 L N 0.471 121.423 121.223 -0.452 0.000 2.607 339 L HA 0.154 4.493 4.340 -0.001 0.000 0.228 339 L C 0.872 177.641 176.870 -0.167 0.000 1.123 339 L CA 0.032 54.709 54.840 -0.272 0.000 0.890 339 L CB 0.183 42.124 42.059 -0.198 0.000 1.103 339 L HN -0.062 nan 8.230 nan 0.000 0.468 340 K N 1.408 121.711 120.400 -0.161 0.000 2.350 340 K HA -0.038 4.282 4.320 -0.001 0.000 0.279 340 K C -0.032 176.521 176.600 -0.078 0.000 1.027 340 K CA 0.136 56.364 56.287 -0.099 0.000 0.969 340 K CB 0.407 32.853 32.500 -0.088 0.000 0.954 340 K HN 0.094 nan 8.250 nan 0.000 0.474 341 D N 1.471 121.842 120.400 -0.048 0.000 3.012 341 D HA -0.162 4.478 4.640 -0.001 0.000 0.222 341 D C -0.513 175.776 176.300 -0.018 0.000 1.167 341 D CA 1.619 55.602 54.000 -0.028 0.000 0.854 341 D CB -0.813 39.970 40.800 -0.027 0.000 1.107 341 D HN 0.798 nan 8.370 nan 0.000 0.421 342 T N -2.465 112.072 114.554 -0.028 0.000 2.906 342 T HA 0.450 4.800 4.350 -0.001 0.000 0.295 342 T C 0.616 175.320 174.700 0.008 0.000 1.075 342 T CA -0.545 61.554 62.100 -0.002 0.000 1.005 342 T CB 2.318 71.158 68.868 -0.046 0.000 1.136 342 T HN -0.150 nan 8.240 nan 0.000 0.498 343 D N 0.654 121.109 120.400 0.092 0.000 2.339 343 D HA 0.071 4.710 4.640 -0.001 0.000 0.217 343 D C 0.775 177.089 176.300 0.024 0.000 1.050 343 D CA -0.456 53.620 54.000 0.127 0.000 0.856 343 D CB -0.350 40.592 40.800 0.236 0.000 0.922 343 D HN 0.422 nan 8.370 nan 0.000 0.518 344 L N 1.767 122.798 121.223 -0.319 0.000 2.534 344 L HA 0.176 4.516 4.340 -0.001 0.000 0.271 344 L C -0.307 176.293 176.870 -0.450 0.000 1.178 344 L CA 0.504 54.743 54.840 -1.001 0.000 0.907 344 L CB 0.025 41.406 42.059 -1.130 0.000 1.164 344 L HN -0.114 nan 8.230 nan 0.000 0.482 345 R N 4.294 124.541 120.500 -0.422 0.000 2.725 345 R HA 0.377 4.717 4.340 -0.001 0.000 0.277 345 R C -1.492 174.613 176.300 -0.325 0.000 0.987 345 R CA -0.743 55.255 56.100 -0.169 0.000 0.901 345 R CB 1.543 31.790 30.300 -0.088 0.000 1.207 345 R HN 0.480 nan 8.270 nan 0.000 0.463 346 Y N 0.976 121.110 120.300 -0.278 0.000 2.361 346 Y HA 0.282 4.832 4.550 -0.001 0.000 0.332 346 Y C -1.165 174.478 175.900 -0.429 0.000 1.101 346 Y CA -1.958 55.850 58.100 -0.487 0.000 1.137 346 Y CB 0.788 39.167 38.460 -0.135 0.000 1.207 346 Y HN 0.405 nan 8.280 nan 0.000 0.463 347 P HA -0.134 nan 4.420 nan 0.000 0.215 347 P C 0.979 178.244 177.300 -0.059 0.000 1.153 347 P CA 2.150 65.124 63.100 -0.210 0.000 0.853 347 P CB 0.198 31.792 31.700 -0.177 0.000 0.788 348 N N -1.706 116.996 118.700 0.002 0.000 2.322 348 N HA 0.177 4.917 4.740 -0.001 0.000 0.194 348 N C 0.809 176.350 175.510 0.052 0.000 1.126 348 N CA 0.117 53.191 53.050 0.040 0.000 0.845 348 N CB -0.452 38.083 38.487 0.079 0.000 0.976 348 N HN 0.125 nan 8.380 nan 0.000 0.475 349 M N 0.000 119.625 119.600 0.041 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 349 M CA 0.000 55.324 55.300 0.041 0.000 0.988 349 M CB 0.000 32.621 32.600 0.035 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411