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 1in5_1_A DATA FIRST_RESID 17 DATA SEQUENCE QFLRPKSLDE FIGQENVKKK LSLALEAAKM RGEVLDHVLL AGPPGLGKTT DATA SEQUENCE LAHIIASELQ TNIHVTSGPV LVKQGDMAAI LTSLERGDVL FIDEIHRLNK DATA SEQUENCE AVEELLYSAI EDFQIDIMXX XXXXXXXXXX DIQPFTLVGS TTRSGLLSSP DATA SEQUENCE LRSRFGIILE LDFYTVKELK EIIKRAASLM DVEIEDAAAE MIAKRSRGTP DATA SEQUENCE RIAIRLTKRV RDMLTVVKAD RINTDIVLKT MEVLNIDDEG LDEFDRKILK DATA SEQUENCE TIIEIYRGGP VGLNALAASL GVEADTLSEV YEPYLLQAGF LARTPRGRIV DATA SEQUENCE TEKAYKHLKY EVP 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.988 176.000 -0.020 0.000 1.003 17 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 17 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 18 F N -1.628 118.300 119.950 -0.037 0.000 2.699 18 F HA 0.271 4.797 4.527 -0.000 0.000 0.298 18 F C 0.617 176.397 175.800 -0.034 0.000 1.154 18 F CA 0.456 58.438 58.000 -0.031 0.000 1.457 18 F CB 0.051 39.036 39.000 -0.025 0.000 1.106 18 F HN 0.138 nan 8.300 nan 0.000 0.585 19 L N 0.124 120.926 121.223 -0.701 0.000 2.554 19 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 19 L C 1.267 177.969 176.870 -0.279 0.000 1.104 19 L CA -0.102 54.409 54.840 -0.550 0.000 0.866 19 L CB -0.152 41.503 42.059 -0.673 0.000 1.047 19 L HN 0.036 nan 8.230 nan 0.000 0.468 20 R N 2.008 122.383 120.500 -0.209 0.000 2.340 20 R HA 0.243 4.583 4.340 -0.000 0.000 0.300 20 R C -2.346 173.915 176.300 -0.065 0.000 1.069 20 R CA -1.643 54.379 56.100 -0.131 0.000 0.984 20 R CB 0.850 31.079 30.300 -0.119 0.000 1.003 20 R HN -0.172 nan 8.270 nan 0.000 0.459 21 P HA -0.009 nan 4.420 nan 0.000 0.265 21 P C -0.413 176.927 177.300 0.066 0.000 1.193 21 P CA 0.077 63.201 63.100 0.041 0.000 0.765 21 P CB 0.654 32.428 31.700 0.122 0.000 0.823 22 K N 0.385 120.819 120.400 0.056 0.000 2.354 22 K HA 0.164 4.484 4.320 -0.000 0.000 0.194 22 K C 0.632 177.266 176.600 0.057 0.000 1.038 22 K CA 0.537 56.853 56.287 0.049 0.000 1.052 22 K CB 0.154 32.675 32.500 0.035 0.000 0.861 22 K HN 0.589 nan 8.250 nan 0.000 0.535 23 S N -1.271 114.473 115.700 0.074 0.000 2.596 23 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 23 S C 0.776 175.431 174.600 0.091 0.000 1.155 23 S CA -0.855 57.382 58.200 0.062 0.000 0.827 23 S CB 0.929 64.156 63.200 0.045 0.000 1.130 23 S HN -0.054 nan 8.310 nan 0.000 0.467 24 L N 0.715 121.968 121.223 0.050 0.000 2.187 24 L HA -0.095 4.244 4.340 -0.000 0.000 0.213 24 L C 1.670 178.606 176.870 0.109 0.000 1.100 24 L CA 1.347 56.219 54.840 0.054 0.000 0.765 24 L CB -0.543 41.508 42.059 -0.014 0.000 0.904 24 L HN 0.731 nan 8.230 nan 0.000 0.437 25 D N 0.030 120.477 120.400 0.078 0.000 2.264 25 D HA -0.152 4.487 4.640 -0.000 0.000 0.208 25 D C 1.568 177.921 176.300 0.088 0.000 0.966 25 D CA 1.054 55.098 54.000 0.073 0.000 0.864 25 D CB 0.105 40.934 40.800 0.047 0.000 0.933 25 D HN 0.500 nan 8.370 nan 0.000 0.499 26 E N -0.697 119.567 120.200 0.107 0.000 2.474 26 E HA 0.033 4.383 4.350 -0.000 0.000 0.195 26 E C -0.125 176.549 176.600 0.122 0.000 1.039 26 E CA -0.364 56.090 56.400 0.089 0.000 0.881 26 E CB 0.335 30.075 29.700 0.066 0.000 0.970 26 E HN 0.063 nan 8.360 nan 0.000 0.486 27 F N 1.974 121.937 119.950 0.021 0.000 2.335 27 F HA 0.290 4.817 4.527 -0.000 0.000 0.365 27 F C -0.020 175.818 175.800 0.063 0.000 1.122 27 F CA -0.695 57.329 58.000 0.039 0.000 1.151 27 F CB 0.277 39.302 39.000 0.041 0.000 1.282 27 F HN -0.202 nan 8.300 nan 0.000 0.513 28 I N 5.862 126.417 120.570 -0.024 0.000 2.529 28 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 28 I C 0.902 177.139 176.117 0.201 0.000 1.082 28 I CA 0.366 61.705 61.300 0.065 0.000 1.406 28 I CB 0.142 38.135 38.000 -0.011 0.000 1.405 28 I HN 0.822 nan 8.210 nan 0.000 0.548 29 G N 4.884 113.820 108.800 0.225 0.000 2.760 29 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 29 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 29 G C -0.221 174.787 174.900 0.181 0.000 1.359 29 G CA -0.694 44.525 45.100 0.198 0.000 0.861 29 G HN 0.667 nan 8.290 nan 0.000 0.541 30 Q N -1.317 118.448 119.800 -0.058 0.000 2.463 30 Q HA -0.162 4.178 4.340 -0.000 0.000 0.299 30 Q C 1.472 177.472 176.000 -0.000 0.000 1.353 30 Q CA 1.626 57.396 55.803 -0.055 0.000 0.828 30 Q CB -1.255 27.526 28.738 0.071 0.000 1.157 30 Q HN 0.821 nan 8.270 nan 0.000 0.436 31 E N 0.410 120.610 120.200 0.000 0.000 2.070 31 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 31 E C 1.420 178.010 176.600 -0.016 0.000 1.004 31 E CA 1.144 57.548 56.400 0.007 0.000 0.805 31 E CB 0.005 29.711 29.700 0.008 0.000 0.744 31 E HN 0.483 nan 8.360 nan 0.000 0.451 32 N N 0.454 119.137 118.700 -0.030 0.000 2.120 32 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 32 N C 2.066 177.550 175.510 -0.044 0.000 1.024 32 N CA 0.816 53.846 53.050 -0.033 0.000 0.852 32 N CB -0.495 37.970 38.487 -0.036 0.000 1.003 32 N HN 0.002 nan 8.380 nan 0.000 0.424 33 V N 1.788 121.666 119.914 -0.060 0.000 2.295 33 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 33 V C 2.169 178.208 176.094 -0.091 0.000 1.049 33 V CA 1.581 63.834 62.300 -0.079 0.000 1.024 33 V CB -0.349 31.413 31.823 -0.102 0.000 0.648 33 V HN 0.330 nan 8.190 nan 0.000 0.447 34 K N 0.586 120.931 120.400 -0.092 0.000 2.097 34 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 34 K C 2.177 178.745 176.600 -0.054 0.000 1.049 34 K CA 1.753 57.985 56.287 -0.092 0.000 0.933 34 K CB -0.263 32.204 32.500 -0.055 0.000 0.717 34 K HN 0.632 nan 8.250 nan 0.000 0.442 35 K N 1.171 121.551 120.400 -0.035 0.000 2.097 35 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 35 K C 1.917 178.501 176.600 -0.027 0.000 1.050 35 K CA 1.267 57.540 56.287 -0.024 0.000 0.938 35 K CB -0.036 32.455 32.500 -0.015 0.000 0.718 35 K HN -0.039 nan 8.250 nan 0.000 0.442 36 K N 0.509 120.889 120.400 -0.033 0.000 2.031 36 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 36 K C 2.153 178.734 176.600 -0.031 0.000 1.049 36 K CA 0.973 57.243 56.287 -0.029 0.000 0.939 36 K CB -0.124 32.358 32.500 -0.030 0.000 0.717 36 K HN 0.077 nan 8.250 nan 0.000 0.438 37 L N 0.655 121.850 121.223 -0.047 0.000 2.056 37 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 37 L C 2.255 179.101 176.870 -0.040 0.000 1.078 37 L CA 1.711 56.522 54.840 -0.048 0.000 0.749 37 L CB -0.755 41.255 42.059 -0.081 0.000 0.901 37 L HN 0.050 nan 8.230 nan 0.000 0.433 38 S N -0.877 114.798 115.700 -0.041 0.000 2.370 38 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 38 S C 2.043 176.631 174.600 -0.020 0.000 1.033 38 S CA 1.609 59.791 58.200 -0.029 0.000 1.011 38 S CB -0.591 62.595 63.200 -0.024 0.000 0.852 38 S HN 0.461 nan 8.310 nan 0.000 0.457 39 L N 1.988 123.200 121.223 -0.018 0.000 1.990 39 L HA 0.008 4.347 4.340 -0.000 0.000 0.213 39 L C 2.452 179.314 176.870 -0.014 0.000 1.072 39 L CA 2.522 57.354 54.840 -0.014 0.000 0.755 39 L CB -1.354 40.697 42.059 -0.013 0.000 0.889 39 L HN 0.311 nan 8.230 nan 0.000 0.432 40 A N -1.151 121.660 122.820 -0.014 0.000 1.968 40 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 40 A C 2.191 179.767 177.584 -0.013 0.000 1.169 40 A CA 1.582 53.611 52.037 -0.013 0.000 0.638 40 A CB -0.831 18.163 19.000 -0.010 0.000 0.812 40 A HN 0.485 nan 8.150 nan 0.000 0.446 41 L N -0.279 120.936 121.223 -0.014 0.000 2.044 41 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 41 L C 2.209 179.073 176.870 -0.011 0.000 1.075 41 L CA 1.939 56.772 54.840 -0.012 0.000 0.747 41 L CB -0.570 41.479 42.059 -0.017 0.000 0.903 41 L HN 0.305 nan 8.230 nan 0.000 0.435 42 E N -0.239 119.955 120.200 -0.011 0.000 2.106 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 42 E C 2.206 178.801 176.600 -0.009 0.000 0.984 42 E CA 1.215 57.610 56.400 -0.008 0.000 0.806 42 E CB -0.447 29.248 29.700 -0.007 0.000 0.750 42 E HN 0.551 nan 8.360 nan 0.000 0.458 43 A N 1.521 124.335 122.820 -0.011 0.000 1.902 43 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 43 A C 2.425 180.001 177.584 -0.013 0.000 1.181 43 A CA 2.173 54.203 52.037 -0.012 0.000 0.623 43 A CB -0.607 18.385 19.000 -0.013 0.000 0.818 43 A HN 0.268 nan 8.150 nan 0.000 0.443 44 A N -0.241 122.570 122.820 -0.015 0.000 1.933 44 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 44 A C 2.097 179.673 177.584 -0.013 0.000 1.175 44 A CA 1.803 53.830 52.037 -0.017 0.000 0.628 44 A CB -0.393 18.596 19.000 -0.018 0.000 0.814 44 A HN 0.570 nan 8.150 nan 0.000 0.444 45 K N -0.790 119.604 120.400 -0.009 0.000 2.057 45 K HA -0.015 4.304 4.320 -0.000 0.000 0.206 45 K C 2.009 178.605 176.600 -0.007 0.000 1.050 45 K CA 1.605 57.888 56.287 -0.007 0.000 0.935 45 K CB -0.286 32.212 32.500 -0.004 0.000 0.715 45 K HN 0.471 nan 8.250 nan 0.000 0.439 46 M N 0.237 119.832 119.600 -0.008 0.000 2.279 46 M HA -0.137 4.342 4.480 -0.000 0.000 0.264 46 M C 1.773 178.068 176.300 -0.010 0.000 1.062 46 M CA 1.530 56.825 55.300 -0.008 0.000 1.099 46 M CB -0.041 32.555 32.600 -0.007 0.000 1.394 46 M HN 0.057 nan 8.290 nan 0.000 0.426 47 R N -0.392 120.101 120.500 -0.012 0.000 2.312 47 R HA 0.150 4.490 4.340 -0.000 0.000 0.205 47 R C 1.015 177.305 176.300 -0.017 0.000 0.904 47 R CA 0.487 56.578 56.100 -0.015 0.000 1.052 47 R CB 0.294 30.584 30.300 -0.018 0.000 1.014 47 R HN 0.523 nan 8.270 nan 0.000 0.503 48 G N 2.023 110.814 108.800 -0.015 0.000 2.198 48 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 48 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 48 G C -0.308 174.578 174.900 -0.023 0.000 1.025 48 G CA 0.346 45.436 45.100 -0.016 0.000 0.769 48 G HN 0.379 nan 8.290 nan 0.000 0.507 49 E N -1.145 119.039 120.200 -0.026 0.000 2.222 49 E HA 0.543 4.892 4.350 -0.000 0.000 0.267 49 E C 0.277 176.853 176.600 -0.039 0.000 0.963 49 E CA -1.076 55.301 56.400 -0.038 0.000 0.837 49 E CB 2.097 31.773 29.700 -0.040 0.000 1.183 49 E HN 0.062 nan 8.360 nan 0.000 0.403 50 V N 2.877 122.757 119.914 -0.057 0.000 2.508 50 V HA -0.006 4.114 4.120 -0.000 0.000 0.281 50 V C 0.210 176.267 176.094 -0.061 0.000 1.041 50 V CA -0.160 62.108 62.300 -0.054 0.000 1.016 50 V CB 0.415 32.185 31.823 -0.087 0.000 0.984 50 V HN 0.501 nan 8.190 nan 0.000 0.478 51 L N 5.078 126.280 121.223 -0.035 0.000 2.485 51 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 51 L C 0.408 177.220 176.870 -0.096 0.000 1.207 51 L CA 0.437 55.253 54.840 -0.040 0.000 0.855 51 L CB 0.215 42.273 42.059 -0.000 0.000 1.114 51 L HN 0.615 nan 8.230 nan 0.000 0.485 52 D N 2.718 123.050 120.400 -0.113 0.000 2.400 52 D HA 0.035 4.675 4.640 -0.000 0.000 0.238 52 D C -0.054 176.173 176.300 -0.122 0.000 1.157 52 D CA 0.174 54.051 54.000 -0.205 0.000 0.889 52 D CB 0.216 40.952 40.800 -0.107 0.000 1.199 52 D HN 0.425 nan 8.370 nan 0.000 0.436 53 H N 0.039 119.127 119.070 0.030 0.000 3.001 53 H HA 0.152 4.708 4.556 -0.000 0.000 0.334 53 H C -0.099 175.409 175.328 0.300 0.000 1.034 53 H CA 0.077 56.195 56.048 0.117 0.000 1.420 53 H CB 0.171 29.880 29.762 -0.087 0.000 1.405 53 H HN -0.059 nan 8.280 nan 0.000 0.593 54 V N 4.670 124.882 119.914 0.497 0.000 2.604 54 V HA 0.162 4.282 4.120 -0.000 0.000 0.305 54 V C -0.131 176.041 176.094 0.129 0.000 1.043 54 V CA -0.873 61.611 62.300 0.306 0.000 0.888 54 V CB 2.227 34.139 31.823 0.149 0.000 0.995 54 V HN 0.415 nan 8.190 nan 0.000 0.429 55 L N 5.811 126.926 121.223 -0.180 0.000 2.313 55 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 55 L C -0.920 175.811 176.870 -0.232 0.000 1.013 55 L CA 0.003 54.503 54.840 -0.565 0.000 0.816 55 L CB 1.292 42.798 42.059 -0.923 0.000 1.236 55 L HN 0.568 nan 8.230 nan 0.000 0.419 56 L N 5.750 126.880 121.223 -0.155 0.000 2.298 56 L HA 0.845 5.185 4.340 -0.000 0.000 0.284 56 L C -0.259 176.569 176.870 -0.070 0.000 1.013 56 L CA -0.401 54.401 54.840 -0.064 0.000 0.824 56 L CB 1.539 43.613 42.059 0.024 0.000 1.221 56 L HN 0.800 nan 8.230 nan 0.000 0.418 57 A N 2.753 125.526 122.820 -0.077 0.000 2.371 57 A HA 0.995 5.315 4.320 -0.000 0.000 0.311 57 A C -0.179 177.360 177.584 -0.076 0.000 1.068 57 A CA -0.129 51.859 52.037 -0.082 0.000 0.744 57 A CB 1.826 20.763 19.000 -0.104 0.000 1.239 57 A HN 0.803 nan 8.150 nan 0.000 0.435 58 G N 1.416 110.169 108.800 -0.078 0.000 2.339 58 G HA2 0.486 4.446 3.960 -0.000 0.000 0.302 58 G HA3 0.486 4.446 3.960 -0.000 0.000 0.302 58 G C -3.551 171.292 174.900 -0.095 0.000 1.425 58 G CA -0.546 44.489 45.100 -0.107 0.000 0.899 58 G HN 0.611 nan 8.290 nan 0.000 0.619 59 P HA 0.237 nan 4.420 nan 0.000 0.269 59 P C -2.450 174.838 177.300 -0.020 0.000 1.217 59 P CA -0.762 62.287 63.100 -0.084 0.000 0.783 59 P CB 0.027 31.644 31.700 -0.137 0.000 0.898 60 P HA 0.005 nan 4.420 nan 0.000 0.269 60 P C 0.835 178.162 177.300 0.045 0.000 1.215 60 P CA 0.808 63.930 63.100 0.037 0.000 0.780 60 P CB 0.023 31.738 31.700 0.025 0.000 0.898 61 G N 1.516 110.343 108.800 0.045 0.000 2.159 61 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.256 61 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.256 61 G C 0.605 175.527 174.900 0.036 0.000 0.977 61 G CA 0.222 45.337 45.100 0.025 0.000 0.652 61 G HN 0.492 nan 8.290 nan 0.000 0.531 62 L N 0.026 121.310 121.223 0.101 0.000 2.592 62 L HA 0.447 4.787 4.340 -0.000 0.000 0.227 62 L C 1.989 179.040 176.870 0.301 0.000 1.127 62 L CA 0.765 55.739 54.840 0.223 0.000 0.884 62 L CB 0.063 42.255 42.059 0.223 0.000 1.065 62 L HN 1.017 nan 8.230 nan 0.000 0.457 63 G N 0.218 109.144 108.800 0.212 0.000 2.135 63 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.183 63 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.183 63 G C 0.845 175.911 174.900 0.277 0.000 1.004 63 G CA 0.117 45.409 45.100 0.319 0.000 0.677 63 G HN 0.291 nan 8.290 nan 0.000 0.512 64 K N -0.404 120.103 120.400 0.179 0.000 2.057 64 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 64 K C 2.576 179.222 176.600 0.077 0.000 1.050 64 K CA 1.730 58.096 56.287 0.131 0.000 0.935 64 K CB -0.247 32.345 32.500 0.153 0.000 0.715 64 K HN 0.314 nan 8.250 nan 0.000 0.439 65 T N 0.887 115.504 114.554 0.105 0.000 2.708 65 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 65 T C 1.927 176.608 174.700 -0.032 0.000 1.037 65 T CA 1.786 63.856 62.100 -0.051 0.000 1.146 65 T CB -0.385 68.565 68.868 0.138 0.000 0.865 65 T HN 0.267 nan 8.240 nan 0.000 0.435 66 T N 2.587 117.187 114.554 0.077 0.000 2.665 66 T HA -0.047 4.303 4.350 -0.000 0.000 0.268 66 T C 1.957 176.707 174.700 0.082 0.000 1.035 66 T CA 1.065 63.238 62.100 0.122 0.000 1.151 66 T CB -0.527 68.495 68.868 0.257 0.000 0.862 66 T HN 0.261 nan 8.240 nan 0.000 0.438 67 L N 0.556 121.786 121.223 0.012 0.000 2.093 67 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 67 L C 3.036 179.827 176.870 -0.131 0.000 1.085 67 L CA 1.040 55.803 54.840 -0.129 0.000 0.755 67 L CB -0.675 41.260 42.059 -0.208 0.000 0.904 67 L HN 0.250 nan 8.230 nan 0.000 0.435 68 A N -0.755 121.933 122.820 -0.221 0.000 1.877 68 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 68 A C 2.152 179.548 177.584 -0.313 0.000 1.186 68 A CA 1.459 53.278 52.037 -0.364 0.000 0.620 68 A CB -0.804 17.586 19.000 -1.018 0.000 0.822 68 A HN 0.425 nan 8.150 nan 0.000 0.443 69 H N -0.682 118.232 119.070 -0.260 0.000 2.389 69 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 69 H C 2.130 177.410 175.328 -0.080 0.000 1.081 69 H CA 1.627 57.588 56.048 -0.146 0.000 1.345 69 H CB -0.136 29.555 29.762 -0.120 0.000 1.393 69 H HN 0.464 nan 8.280 nan 0.000 0.520 70 I N 0.608 121.202 120.570 0.039 0.000 2.286 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 70 I C 2.394 178.504 176.117 -0.013 0.000 1.115 70 I CA 0.927 62.235 61.300 0.014 0.000 1.392 70 I CB -0.178 37.815 38.000 -0.011 0.000 1.065 70 I HN 0.146 nan 8.210 nan 0.000 0.418 71 I N 0.733 121.280 120.570 -0.038 0.000 2.127 71 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 71 I C 2.829 178.942 176.117 -0.006 0.000 1.075 71 I CA 1.541 62.826 61.300 -0.025 0.000 1.334 71 I CB -0.496 37.490 38.000 -0.023 0.000 1.040 71 I HN 0.186 nan 8.210 nan 0.000 0.405 72 A N -0.303 122.508 122.820 -0.015 0.000 1.883 72 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 72 A C 2.492 180.082 177.584 0.011 0.000 1.186 72 A CA 2.321 54.359 52.037 0.001 0.000 0.624 72 A CB -0.932 18.053 19.000 -0.024 0.000 0.822 72 A HN 0.416 nan 8.150 nan 0.000 0.444 73 S N -0.821 114.887 115.700 0.014 0.000 2.383 73 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 73 S C 1.930 176.539 174.600 0.016 0.000 1.030 73 S CA 1.618 59.831 58.200 0.022 0.000 1.002 73 S CB -0.361 62.859 63.200 0.034 0.000 0.829 73 S HN 0.552 nan 8.310 nan 0.000 0.467 74 E N 0.809 121.015 120.200 0.011 0.000 2.152 74 E HA 0.032 4.381 4.350 -0.000 0.000 0.192 74 E C 1.938 178.543 176.600 0.008 0.000 0.983 74 E CA 0.660 57.065 56.400 0.007 0.000 0.818 74 E CB -0.287 29.413 29.700 0.000 0.000 0.758 74 E HN 0.542 nan 8.360 nan 0.000 0.467 75 L N 0.255 121.485 121.223 0.011 0.000 2.492 75 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 75 L C 0.432 177.311 176.870 0.016 0.000 1.132 75 L CA 0.233 55.081 54.840 0.013 0.000 0.850 75 L CB -0.191 41.880 42.059 0.021 0.000 0.966 75 L HN 0.058 nan 8.230 nan 0.000 0.454 76 Q N 0.425 120.234 119.800 0.016 0.000 2.487 76 Q HA -0.179 4.161 4.340 -0.000 0.000 0.279 76 Q C 0.144 176.156 176.000 0.020 0.000 1.228 76 Q CA 0.782 56.595 55.803 0.016 0.000 0.873 76 Q CB -2.138 26.607 28.738 0.013 0.000 1.260 76 Q HN 0.654 nan 8.270 nan 0.000 0.471 77 T N -3.342 111.228 114.554 0.026 0.000 2.927 77 T HA 0.570 4.920 4.350 -0.000 0.000 0.286 77 T C 0.107 174.824 174.700 0.028 0.000 1.040 77 T CA -1.038 61.084 62.100 0.037 0.000 1.010 77 T CB 1.519 70.422 68.868 0.058 0.000 1.177 77 T HN 0.110 nan 8.240 nan 0.000 0.546 78 N N 0.529 119.249 118.700 0.033 0.000 2.518 78 N HA 0.386 5.126 4.740 -0.000 0.000 0.283 78 N C -0.918 174.574 175.510 -0.031 0.000 1.119 78 N CA -0.423 52.609 53.050 -0.029 0.000 0.983 78 N CB 1.643 40.088 38.487 -0.070 0.000 1.139 78 N HN 0.676 nan 8.380 nan 0.000 0.465 79 I N 1.878 122.382 120.570 -0.111 0.000 2.377 79 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 79 I C -0.528 175.483 176.117 -0.177 0.000 0.987 79 I CA -0.669 60.584 61.300 -0.080 0.000 1.185 79 I CB 0.671 38.569 38.000 -0.170 0.000 1.341 79 I HN 0.377 nan 8.210 nan 0.000 0.455 80 H N 6.898 125.988 119.070 0.032 0.000 2.595 80 H HA 0.327 4.883 4.556 -0.000 0.000 0.313 80 H C -0.768 174.611 175.328 0.086 0.000 1.023 80 H CA -0.594 55.476 56.048 0.038 0.000 1.218 80 H CB 1.723 31.483 29.762 -0.004 0.000 1.403 80 H HN 0.298 nan 8.280 nan 0.000 0.477 81 V N 3.478 123.499 119.914 0.178 0.000 2.509 81 V HA 0.333 4.452 4.120 -0.000 0.000 0.284 81 V C 0.677 176.842 176.094 0.118 0.000 1.047 81 V CA 0.023 62.456 62.300 0.222 0.000 0.952 81 V CB 1.668 33.651 31.823 0.267 0.000 0.988 81 V HN 0.859 nan 8.190 nan 0.000 0.469 82 T N 2.525 117.098 114.554 0.033 0.000 2.700 82 T HA 0.599 4.948 4.350 -0.000 0.000 0.307 82 T C -1.118 173.515 174.700 -0.111 0.000 1.580 82 T CA 0.129 62.217 62.100 -0.021 0.000 0.992 82 T CB 1.835 70.694 68.868 -0.016 0.000 1.577 82 T HN 1.057 nan 8.240 nan 0.000 0.496 83 S N -0.318 115.330 115.700 -0.087 0.000 2.588 83 S HA 0.672 5.142 4.470 -0.000 0.000 0.275 83 S C 1.291 175.837 174.600 -0.090 0.000 1.130 83 S CA -0.052 58.080 58.200 -0.114 0.000 0.855 83 S CB 1.165 64.315 63.200 -0.083 0.000 1.116 83 S HN 1.233 nan 8.310 nan 0.000 0.472 84 G N 1.410 110.147 108.800 -0.105 0.000 2.459 84 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.217 84 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.217 84 G C -0.518 174.333 174.900 -0.083 0.000 1.183 84 G CA 0.963 46.005 45.100 -0.097 0.000 0.776 84 G HN 0.703 nan 8.290 nan 0.000 0.552 85 P HA 0.017 nan 4.420 nan 0.000 0.236 85 P C 1.341 178.615 177.300 -0.042 0.000 1.172 85 P CA 0.684 63.746 63.100 -0.064 0.000 0.759 85 P CB 0.193 31.857 31.700 -0.060 0.000 0.843 86 V N -0.596 119.294 119.914 -0.041 0.000 2.788 86 V HA 0.017 4.137 4.120 -0.000 0.000 0.241 86 V C 1.553 177.632 176.094 -0.026 0.000 1.083 86 V CA 0.485 62.769 62.300 -0.027 0.000 1.103 86 V CB -0.468 31.341 31.823 -0.022 0.000 0.800 86 V HN -0.026 nan 8.190 nan 0.000 0.476 87 L N 1.397 122.601 121.223 -0.031 0.000 2.536 87 L HA 0.131 4.471 4.340 -0.000 0.000 0.282 87 L C 1.001 177.856 176.870 -0.026 0.000 1.147 87 L CA -0.129 54.695 54.840 -0.028 0.000 0.936 87 L CB 0.412 42.452 42.059 -0.031 0.000 1.279 87 L HN 0.086 nan 8.230 nan 0.000 0.461 88 V N 2.382 122.283 119.914 -0.021 0.000 2.391 88 V HA -0.034 4.086 4.120 -0.000 0.000 0.237 88 V C 1.044 177.128 176.094 -0.016 0.000 1.046 88 V CA 0.768 63.057 62.300 -0.019 0.000 1.053 88 V CB -0.302 31.512 31.823 -0.015 0.000 0.704 88 V HN 0.764 nan 8.190 nan 0.000 0.475 89 K N 0.678 121.070 120.400 -0.013 0.000 2.118 89 K HA 0.327 4.647 4.320 -0.000 0.000 0.267 89 K C 0.528 177.120 176.600 -0.012 0.000 0.991 89 K CA -0.478 55.802 56.287 -0.011 0.000 0.916 89 K CB 1.418 33.913 32.500 -0.009 0.000 1.041 89 K HN 0.147 nan 8.250 nan 0.000 0.455 90 Q N 1.227 121.020 119.800 -0.010 0.000 2.217 90 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 90 Q C 1.977 177.969 176.000 -0.013 0.000 0.988 90 Q CA 1.951 57.748 55.803 -0.010 0.000 0.878 90 Q CB -0.485 28.249 28.738 -0.006 0.000 0.909 90 Q HN 1.023 nan 8.270 nan 0.000 0.424 91 G N 1.498 110.292 108.800 -0.011 0.000 2.442 91 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 91 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 91 G C 0.979 175.870 174.900 -0.016 0.000 1.141 91 G CA 1.100 46.193 45.100 -0.012 0.000 0.763 91 G HN 0.283 nan 8.290 nan 0.000 0.554 92 D N 0.082 120.473 120.400 -0.016 0.000 2.117 92 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 92 D C 2.328 178.612 176.300 -0.028 0.000 0.987 92 D CA 1.236 55.225 54.000 -0.019 0.000 0.829 92 D CB -0.236 40.554 40.800 -0.017 0.000 0.961 92 D HN 0.329 nan 8.370 nan 0.000 0.460 93 M N 1.228 120.810 119.600 -0.030 0.000 2.156 93 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 93 M C 1.960 178.230 176.300 -0.051 0.000 1.067 93 M CA 1.234 56.509 55.300 -0.041 0.000 1.131 93 M CB -0.410 32.172 32.600 -0.030 0.000 1.368 93 M HN -0.050 nan 8.290 nan 0.000 0.416 94 A N 0.098 122.896 122.820 -0.036 0.000 1.883 94 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 94 A C 2.411 179.966 177.584 -0.048 0.000 1.186 94 A CA 2.330 54.346 52.037 -0.036 0.000 0.624 94 A CB -1.554 17.434 19.000 -0.020 0.000 0.822 94 A HN 0.662 nan 8.150 nan 0.000 0.444 95 A N 0.009 122.803 122.820 -0.042 0.000 1.883 95 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 95 A C 2.135 179.677 177.584 -0.071 0.000 1.186 95 A CA 1.655 53.667 52.037 -0.043 0.000 0.624 95 A CB -0.684 18.300 19.000 -0.026 0.000 0.822 95 A HN 0.530 nan 8.150 nan 0.000 0.444 96 I N -0.409 120.108 120.570 -0.088 0.000 2.226 96 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 96 I C 2.387 178.354 176.117 -0.251 0.000 1.100 96 I CA 1.094 62.307 61.300 -0.145 0.000 1.374 96 I CB -0.435 37.491 38.000 -0.122 0.000 1.057 96 I HN 0.281 nan 8.210 nan 0.000 0.413 97 L N 0.545 121.637 121.223 -0.219 0.000 2.042 97 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 97 L C 2.830 179.576 176.870 -0.206 0.000 1.076 97 L CA 2.121 56.800 54.840 -0.269 0.000 0.749 97 L CB -1.001 40.966 42.059 -0.153 0.000 0.893 97 L HN 0.468 nan 8.230 nan 0.000 0.432 98 T N -4.143 110.335 114.554 -0.127 0.000 2.995 98 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 98 T C 1.859 176.503 174.700 -0.094 0.000 1.091 98 T CA 0.940 62.992 62.100 -0.080 0.000 1.128 98 T CB -0.316 68.526 68.868 -0.044 0.000 0.891 98 T HN 0.418 nan 8.240 nan 0.000 0.492 99 S N 0.950 116.565 115.700 -0.141 0.000 2.562 99 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 99 S C 0.709 175.193 174.600 -0.194 0.000 0.975 99 S CA -0.487 57.643 58.200 -0.117 0.000 0.918 99 S CB -0.842 62.311 63.200 -0.078 0.000 0.772 99 S HN 0.540 nan 8.310 nan 0.000 0.531 100 L N 2.483 123.516 121.223 -0.316 0.000 2.410 100 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 100 L C 0.462 177.292 176.870 -0.068 0.000 1.144 100 L CA 0.026 54.682 54.840 -0.306 0.000 0.863 100 L CB 0.360 42.166 42.059 -0.420 0.000 1.140 100 L HN 0.308 nan 8.230 nan 0.000 0.463 101 E N 3.103 123.321 120.200 0.031 0.000 2.250 101 E HA 0.282 4.632 4.350 -0.000 0.000 0.269 101 E C -0.252 176.385 176.600 0.061 0.000 1.018 101 E CA -1.040 55.390 56.400 0.050 0.000 0.873 101 E CB 1.349 31.091 29.700 0.070 0.000 1.134 101 E HN 0.388 nan 8.360 nan 0.000 0.403 102 R N 0.483 121.003 120.500 0.033 0.000 2.504 102 R HA -0.062 4.278 4.340 -0.000 0.000 0.291 102 R C 0.718 177.042 176.300 0.039 0.000 0.974 102 R CA 1.456 57.566 56.100 0.016 0.000 1.077 102 R CB -0.342 29.947 30.300 -0.018 0.000 0.926 102 R HN 0.880 nan 8.270 nan 0.000 0.407 103 G N 3.166 111.998 108.800 0.053 0.000 2.179 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 103 G C -0.152 174.820 174.900 0.121 0.000 0.977 103 G CA 0.293 45.433 45.100 0.066 0.000 0.641 103 G HN 0.678 nan 8.290 nan 0.000 0.533 104 D N -0.146 120.352 120.400 0.162 0.000 2.378 104 D HA 0.433 5.073 4.640 -0.000 0.000 0.238 104 D C 0.639 177.093 176.300 0.256 0.000 1.180 104 D CA 0.084 54.204 54.000 0.200 0.000 0.895 104 D CB 1.434 42.375 40.800 0.234 0.000 1.192 104 D HN 0.154 nan 8.370 nan 0.000 0.438 105 V N 2.423 122.479 119.914 0.236 0.000 2.394 105 V HA 0.182 4.302 4.120 -0.000 0.000 0.282 105 V C -0.158 176.099 176.094 0.271 0.000 1.031 105 V CA -0.782 61.665 62.300 0.246 0.000 0.881 105 V CB 1.432 33.342 31.823 0.144 0.000 0.982 105 V HN 0.277 nan 8.190 nan 0.000 0.451 106 L N 6.941 128.337 121.223 0.288 0.000 2.272 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 106 L C -0.828 176.200 176.870 0.263 0.000 1.045 106 L CA -0.088 54.863 54.840 0.186 0.000 0.842 106 L CB 0.503 42.572 42.059 0.017 0.000 1.224 106 L HN 0.527 nan 8.230 nan 0.000 0.430 107 F N 6.616 126.614 119.950 0.080 0.000 2.404 107 F HA 0.563 5.090 4.527 -0.000 0.000 0.358 107 F C -0.466 175.369 175.800 0.059 0.000 1.120 107 F CA -0.970 57.063 58.000 0.056 0.000 1.144 107 F CB 0.514 39.502 39.000 -0.021 0.000 1.133 107 F HN 0.334 nan 8.300 nan 0.000 0.495 108 I N 5.896 126.171 120.570 -0.492 0.000 2.390 108 I HA 0.165 4.335 4.170 -0.000 0.000 0.283 108 I C -0.516 175.207 176.117 -0.657 0.000 1.016 108 I CA -0.810 60.206 61.300 -0.472 0.000 1.151 108 I CB 1.101 39.009 38.000 -0.154 0.000 1.293 108 I HN 0.471 nan 8.210 nan 0.000 0.458 109 D N 5.498 125.459 120.400 -0.731 0.000 2.362 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 109 D C 0.294 176.485 176.300 -0.182 0.000 1.132 109 D CA 0.489 54.225 54.000 -0.440 0.000 0.907 109 D CB 0.688 41.339 40.800 -0.249 0.000 1.195 109 D HN 0.544 nan 8.370 nan 0.000 0.429 110 E N 1.268 121.437 120.200 -0.051 0.000 2.269 110 E HA -0.279 4.071 4.350 -0.000 0.000 0.223 110 E C 1.010 177.560 176.600 -0.083 0.000 1.244 110 E CA -0.002 56.401 56.400 0.005 0.000 0.713 110 E CB -1.355 28.303 29.700 -0.070 0.000 1.178 110 E HN 0.563 nan 8.360 nan 0.000 0.370 111 I N 1.112 121.684 120.570 0.003 0.000 2.530 111 I HA -0.262 3.908 4.170 -0.000 0.000 0.257 111 I C 2.371 178.505 176.117 0.028 0.000 1.179 111 I CA 1.656 62.958 61.300 0.003 0.000 1.440 111 I CB -0.116 37.915 38.000 0.051 0.000 1.087 111 I HN 0.418 nan 8.210 nan 0.000 0.440 112 H N 0.662 119.728 119.070 -0.006 0.000 2.563 112 H HA 0.016 4.572 4.556 -0.000 0.000 0.272 112 H C 1.125 176.454 175.328 0.001 0.000 1.005 112 H CA 0.263 56.314 56.048 0.005 0.000 1.171 112 H CB -0.523 29.239 29.762 -0.000 0.000 1.351 112 H HN 0.421 nan 8.280 nan 0.000 0.602 113 R N 0.659 120.901 120.500 -0.429 0.000 2.507 113 R HA 0.318 4.658 4.340 -0.000 0.000 0.298 113 R C -0.067 176.145 176.300 -0.148 0.000 0.999 113 R CA -0.285 55.621 56.100 -0.323 0.000 1.082 113 R CB 0.700 30.770 30.300 -0.383 0.000 1.246 113 R HN 0.156 nan 8.270 nan 0.000 0.553 114 L N 3.193 124.360 121.223 -0.092 0.000 2.360 114 L HA 0.078 4.418 4.340 -0.000 0.000 0.276 114 L C 0.176 177.024 176.870 -0.036 0.000 1.121 114 L CA -0.502 54.307 54.840 -0.050 0.000 0.845 114 L CB 0.321 42.368 42.059 -0.020 0.000 1.143 114 L HN 0.244 nan 8.230 nan 0.000 0.452 115 N N 3.633 122.313 118.700 -0.034 0.000 2.453 115 N HA -0.012 4.727 4.740 -0.000 0.000 0.253 115 N C 0.863 176.361 175.510 -0.019 0.000 1.252 115 N CA -0.525 52.510 53.050 -0.026 0.000 0.917 115 N CB 0.507 38.980 38.487 -0.024 0.000 1.117 115 N HN 0.518 nan 8.380 nan 0.000 0.442 116 K N 0.169 120.558 120.400 -0.019 0.000 2.127 116 K HA -0.293 4.027 4.320 -0.000 0.000 0.208 116 K C 1.538 178.128 176.600 -0.016 0.000 1.047 116 K CA 1.775 58.050 56.287 -0.020 0.000 0.927 116 K CB -0.962 31.524 32.500 -0.023 0.000 0.716 116 K HN 0.599 nan 8.250 nan 0.000 0.450 117 A N 2.560 125.372 122.820 -0.014 0.000 1.834 117 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 117 A C 2.659 180.239 177.584 -0.006 0.000 1.203 117 A CA 2.843 54.874 52.037 -0.010 0.000 0.621 117 A CB -1.096 17.898 19.000 -0.010 0.000 0.841 117 A HN 0.318 nan 8.150 nan 0.000 0.446 118 V N -2.435 117.475 119.914 -0.008 0.000 2.626 118 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 118 V C 2.157 178.255 176.094 0.006 0.000 1.067 118 V CA 2.331 64.628 62.300 -0.005 0.000 1.081 118 V CB -0.792 31.024 31.823 -0.013 0.000 0.686 118 V HN 0.558 nan 8.190 nan 0.000 0.468 119 E N 0.729 120.932 120.200 0.005 0.000 2.077 119 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 119 E C 2.254 178.877 176.600 0.038 0.000 0.989 119 E CA 1.679 58.090 56.400 0.019 0.000 0.800 119 E CB -0.129 29.573 29.700 0.004 0.000 0.746 119 E HN 0.713 nan 8.360 nan 0.000 0.452 120 E N 0.625 120.836 120.200 0.018 0.000 2.077 120 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 120 E C 2.245 178.885 176.600 0.067 0.000 0.989 120 E CA 0.485 56.903 56.400 0.031 0.000 0.800 120 E CB -0.418 29.283 29.700 0.002 0.000 0.746 120 E HN 0.202 nan 8.360 nan 0.000 0.452 121 L N 0.818 122.064 121.223 0.039 0.000 2.046 121 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 121 L C 2.332 179.224 176.870 0.036 0.000 1.077 121 L CA 1.080 55.939 54.840 0.032 0.000 0.747 121 L CB -0.512 41.555 42.059 0.013 0.000 0.896 121 L HN 0.096 nan 8.230 nan 0.000 0.432 122 L N -1.520 119.728 121.223 0.041 0.000 1.994 122 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 122 L C 2.383 179.260 176.870 0.011 0.000 1.071 122 L CA 1.924 56.785 54.840 0.035 0.000 0.745 122 L CB -1.053 41.027 42.059 0.036 0.000 0.892 122 L HN 0.418 nan 8.230 nan 0.000 0.431 123 Y N -0.512 119.738 120.300 -0.083 0.000 2.193 123 Y HA -0.311 4.239 4.550 -0.000 0.000 0.285 123 Y C 2.937 178.759 175.900 -0.130 0.000 1.166 123 Y CA 2.006 60.032 58.100 -0.123 0.000 1.181 123 Y CB -0.505 37.900 38.460 -0.091 0.000 0.976 123 Y HN 0.414 nan 8.280 nan 0.000 0.520 124 S N -0.041 115.674 115.700 0.025 0.000 2.348 124 S HA -0.231 4.239 4.470 -0.000 0.000 0.221 124 S C 2.239 176.753 174.600 -0.143 0.000 1.033 124 S CA 1.433 59.608 58.200 -0.040 0.000 1.010 124 S CB -0.895 62.320 63.200 0.024 0.000 0.891 124 S HN 0.590 nan 8.310 nan 0.000 0.442 125 A N 0.894 123.661 122.820 -0.088 0.000 2.178 125 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 125 A C 1.871 179.254 177.584 -0.334 0.000 1.157 125 A CA 1.096 53.098 52.037 -0.058 0.000 0.689 125 A CB -0.484 18.593 19.000 0.128 0.000 0.787 125 A HN 0.605 nan 8.150 nan 0.000 0.465 126 I N -0.811 119.464 120.570 -0.491 0.000 3.035 126 I HA -0.005 4.165 4.170 -0.000 0.000 0.271 126 I C 1.941 177.577 176.117 -0.803 0.000 1.190 126 I CA 0.625 61.450 61.300 -0.792 0.000 1.472 126 I CB -1.098 36.468 38.000 -0.722 0.000 1.116 126 I HN 0.266 nan 8.210 nan 0.000 0.443 127 E N 1.514 121.336 120.200 -0.630 0.000 2.152 127 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 127 E C 0.549 176.940 176.600 -0.348 0.000 0.983 127 E CA 1.426 57.543 56.400 -0.471 0.000 0.818 127 E CB 0.110 29.586 29.700 -0.373 0.000 0.758 127 E HN 0.715 nan 8.360 nan 0.000 0.467 128 D N -3.113 117.079 120.400 -0.346 0.000 2.530 128 D HA 0.014 4.654 4.640 -0.000 0.000 0.290 128 D C -0.259 176.056 176.300 0.026 0.000 1.398 128 D CA -0.467 53.452 54.000 -0.135 0.000 0.848 128 D CB -0.919 39.852 40.800 -0.049 0.000 1.279 128 D HN -0.029 nan 8.370 nan 0.000 0.483 129 F N 0.867 120.794 119.950 -0.039 0.000 2.983 129 F HA -0.226 4.301 4.527 -0.000 0.000 0.288 129 F C -0.060 175.757 175.800 0.028 0.000 0.980 129 F CA 0.703 58.712 58.000 0.014 0.000 0.965 129 F CB -1.576 37.430 39.000 0.010 0.000 0.967 129 F HN 0.333 nan 8.300 nan 0.000 0.800 130 Q N 1.730 121.600 119.800 0.117 0.000 2.443 130 Q HA 0.480 4.820 4.340 -0.000 0.000 0.241 130 Q C -0.778 175.248 176.000 0.044 0.000 0.880 130 Q CA -0.747 55.107 55.803 0.085 0.000 0.974 130 Q CB 1.310 30.089 28.738 0.068 0.000 1.482 130 Q HN 0.431 nan 8.270 nan 0.000 0.448 131 I N 1.578 122.174 120.570 0.044 0.000 2.337 131 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 131 I C 0.036 176.165 176.117 0.020 0.000 1.046 131 I CA -0.299 61.017 61.300 0.027 0.000 1.324 131 I CB 0.555 38.569 38.000 0.023 0.000 1.409 131 I HN 0.802 nan 8.210 nan 0.000 0.494 132 D N 5.102 125.512 120.400 0.016 0.000 2.782 132 D HA -0.315 4.325 4.640 -0.000 0.000 0.230 132 D C 0.109 176.417 176.300 0.014 0.000 1.165 132 D CA 0.985 54.993 54.000 0.013 0.000 0.664 132 D CB -1.739 39.067 40.800 0.011 0.000 1.056 132 D HN 0.797 nan 8.370 nan 0.000 0.423 133 I N -2.228 118.352 120.570 0.017 0.000 7.519 133 I HA -0.345 3.825 4.170 -0.000 0.000 0.126 133 I C 0.459 176.585 176.117 0.015 0.000 1.690 133 I CA 0.980 62.291 61.300 0.018 0.000 2.282 133 I CB -1.206 36.803 38.000 0.014 0.000 3.386 133 I HN 0.426 nan 8.210 nan 0.000 0.238 148 I N 1.758 122.405 120.570 0.129 0.000 2.406 148 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 148 I C 0.440 176.653 176.117 0.160 0.000 0.999 148 I CA -0.534 60.870 61.300 0.173 0.000 1.124 148 I CB 1.722 39.900 38.000 0.296 0.000 1.289 148 I HN -0.096 nan 8.210 nan 0.000 0.441 149 Q N 6.243 126.101 119.800 0.097 0.000 2.311 149 Q HA 0.207 4.547 4.340 -0.000 0.000 0.272 149 Q C -2.200 173.797 176.000 -0.004 0.000 1.012 149 Q CA -1.528 54.283 55.803 0.013 0.000 0.891 149 Q CB 0.202 28.951 28.738 0.018 0.000 1.201 149 Q HN 0.255 nan 8.270 nan 0.000 0.391 150 P HA -0.081 nan 4.420 nan 0.000 0.261 150 P C -0.941 176.291 177.300 -0.112 0.000 1.173 150 P CA 0.654 63.301 63.100 -0.754 0.000 0.760 150 P CB 0.104 31.372 31.700 -0.719 0.000 0.783 151 F N -0.421 119.531 119.950 0.003 0.000 2.692 151 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 151 F C -0.857 175.097 175.800 0.256 0.000 1.123 151 F CA -1.032 57.043 58.000 0.126 0.000 0.961 151 F CB 0.867 39.944 39.000 0.130 0.000 1.383 151 F HN -0.070 nan 8.300 nan 0.000 0.483 152 T N 3.086 117.877 114.554 0.396 0.000 2.758 152 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 152 T C -1.074 173.947 174.700 0.535 0.000 0.981 152 T CA -0.346 61.960 62.100 0.343 0.000 0.965 152 T CB 1.090 70.085 68.868 0.212 0.000 0.927 152 T HN 0.711 nan 8.240 nan 0.000 0.448 153 L N 5.752 127.305 121.223 0.550 0.000 2.276 153 L HA 0.650 4.990 4.340 -0.000 0.000 0.286 153 L C -0.946 176.199 176.870 0.458 0.000 1.061 153 L CA -0.171 54.930 54.840 0.436 0.000 0.807 153 L CB 0.722 42.823 42.059 0.071 0.000 1.177 153 L HN 0.399 nan 8.230 nan 0.000 0.429 154 V N 5.796 125.961 119.914 0.419 0.000 2.376 154 V HA 0.705 4.825 4.120 -0.000 0.000 0.287 154 V C 0.597 176.908 176.094 0.360 0.000 1.015 154 V CA -0.234 62.305 62.300 0.398 0.000 0.834 154 V CB 1.009 33.045 31.823 0.356 0.000 1.001 154 V HN 0.962 nan 8.190 nan 0.000 0.428 155 G N 2.385 111.325 108.800 0.233 0.000 2.434 155 G HA2 0.620 4.579 3.960 -0.000 0.000 0.330 155 G HA3 0.620 4.579 3.960 -0.000 0.000 0.330 155 G C -0.701 174.199 174.900 -0.000 0.000 1.155 155 G CA -0.481 44.653 45.100 0.057 0.000 0.917 155 G HN 0.662 nan 8.290 nan 0.000 0.493 156 S N -0.813 114.868 115.700 -0.033 0.000 2.538 156 S HA 0.774 5.244 4.470 -0.000 0.000 0.288 156 S C -0.646 173.967 174.600 0.022 0.000 1.108 156 S CA -0.464 57.759 58.200 0.039 0.000 0.971 156 S CB 1.980 65.276 63.200 0.161 0.000 1.041 156 S HN 0.922 nan 8.310 nan 0.000 0.483 157 T N 1.173 115.729 114.554 0.004 0.000 2.853 157 T HA 0.457 4.806 4.350 -0.000 0.000 0.311 157 T C 1.162 175.816 174.700 -0.077 0.000 1.307 157 T CA 0.165 62.256 62.100 -0.015 0.000 1.019 157 T CB 1.233 70.056 68.868 -0.075 0.000 1.264 157 T HN 0.775 nan 8.240 nan 0.000 0.497 158 T N 0.583 115.059 114.554 -0.130 0.000 2.942 158 T HA 0.179 4.528 4.350 -0.000 0.000 0.265 158 T C 0.852 175.472 174.700 -0.134 0.000 1.062 158 T CA 0.371 62.410 62.100 -0.102 0.000 1.139 158 T CB -0.015 68.811 68.868 -0.070 0.000 0.883 158 T HN 0.576 nan 8.240 nan 0.000 0.468 159 R N 1.241 121.617 120.500 -0.208 0.000 2.500 159 R HA 0.393 4.733 4.340 -0.000 0.000 0.299 159 R C 1.119 177.319 176.300 -0.168 0.000 1.038 159 R CA 0.175 56.177 56.100 -0.163 0.000 0.903 159 R CB 1.307 31.521 30.300 -0.144 0.000 1.177 159 R HN 0.235 nan 8.270 nan 0.000 0.455 160 S N 2.389 118.019 115.700 -0.118 0.000 2.420 160 S HA -0.133 4.337 4.470 -0.000 0.000 0.237 160 S C 1.688 176.251 174.600 -0.061 0.000 1.023 160 S CA 1.243 59.386 58.200 -0.096 0.000 0.991 160 S CB -0.121 63.030 63.200 -0.081 0.000 0.792 160 S HN 0.795 nan 8.310 nan 0.000 0.488 161 G N 1.096 109.861 108.800 -0.059 0.000 2.559 161 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 161 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 161 G C 1.241 176.125 174.900 -0.026 0.000 1.126 161 G CA 0.414 45.495 45.100 -0.032 0.000 0.778 161 G HN 0.556 nan 8.290 nan 0.000 0.543 162 L N -0.317 120.868 121.223 -0.063 0.000 2.478 162 L HA 0.210 4.550 4.340 -0.000 0.000 0.223 162 L C 0.545 177.454 176.870 0.065 0.000 1.140 162 L CA -0.432 54.390 54.840 -0.029 0.000 0.842 162 L CB -0.126 41.811 42.059 -0.203 0.000 0.953 162 L HN 0.077 nan 8.230 nan 0.000 0.452 163 L N -0.230 121.025 121.223 0.053 0.000 2.417 163 L HA 0.099 4.439 4.340 -0.000 0.000 0.268 163 L C 0.952 177.868 176.870 0.076 0.000 1.158 163 L CA 0.350 55.249 54.840 0.098 0.000 0.819 163 L CB 1.087 43.212 42.059 0.109 0.000 1.112 163 L HN 0.062 nan 8.230 nan 0.000 0.458 164 S N 0.432 116.176 115.700 0.074 0.000 2.579 164 S HA 0.046 4.516 4.470 -0.000 0.000 0.275 164 S C 1.330 175.953 174.600 0.038 0.000 1.345 164 S CA 0.072 58.294 58.200 0.036 0.000 1.031 164 S CB 0.939 64.142 63.200 0.006 0.000 0.892 164 S HN 0.678 nan 8.310 nan 0.000 0.529 165 S N 2.866 118.574 115.700 0.013 0.000 2.365 165 S HA -0.044 4.426 4.470 -0.000 0.000 0.225 165 S C -0.872 173.739 174.600 0.019 0.000 1.039 165 S CA 1.597 59.807 58.200 0.017 0.000 1.033 165 S CB -1.619 61.579 63.200 -0.002 0.000 0.887 165 S HN 0.723 nan 8.310 nan 0.000 0.447 166 P HA -0.082 nan 4.420 nan 0.000 0.212 166 P C 1.674 179.037 177.300 0.105 0.000 1.178 166 P CA 0.826 63.866 63.100 -0.100 0.000 0.915 166 P CB -0.176 31.271 31.700 -0.422 0.000 0.788 167 L N -0.858 120.427 121.223 0.104 0.000 2.131 167 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 167 L C 2.404 179.393 176.870 0.198 0.000 1.092 167 L CA 1.750 56.705 54.840 0.191 0.000 0.759 167 L CB -0.830 41.335 42.059 0.175 0.000 0.903 167 L HN -0.196 nan 8.230 nan 0.000 0.435 168 R N -0.212 120.419 120.500 0.218 0.000 2.091 168 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 168 R C 2.157 178.607 176.300 0.250 0.000 1.136 168 R CA 1.596 57.860 56.100 0.273 0.000 0.959 168 R CB -0.658 29.734 30.300 0.152 0.000 0.856 168 R HN 0.653 nan 8.270 nan 0.000 0.437 169 S N 0.017 115.808 115.700 0.152 0.000 2.660 169 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 169 S C 1.473 176.114 174.600 0.068 0.000 0.963 169 S CA -0.015 58.251 58.200 0.111 0.000 0.932 169 S CB 0.068 63.319 63.200 0.085 0.000 0.775 169 S HN 0.152 nan 8.310 nan 0.000 0.531 170 R N 0.162 120.665 120.500 0.005 0.000 2.189 170 R HA 0.295 4.635 4.340 -0.000 0.000 0.203 170 R C -0.488 175.685 176.300 -0.211 0.000 1.012 170 R CA 0.142 56.130 56.100 -0.188 0.000 1.015 170 R CB -0.297 29.756 30.300 -0.410 0.000 0.938 170 R HN 0.483 nan 8.270 nan 0.000 0.472 171 F N 0.012 120.010 119.950 0.081 0.000 2.445 171 F HA 0.214 4.740 4.527 -0.000 0.000 0.359 171 F C 1.773 177.612 175.800 0.064 0.000 1.101 171 F CA -0.212 57.849 58.000 0.102 0.000 1.177 171 F CB 1.182 40.229 39.000 0.079 0.000 1.110 171 F HN 0.012 nan 8.300 nan 0.000 0.522 172 G N 3.965 112.879 108.800 0.190 0.000 2.623 172 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 172 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 172 G C 0.361 175.320 174.900 0.098 0.000 1.138 172 G CA 0.164 45.321 45.100 0.095 0.000 0.794 172 G HN 0.524 nan 8.290 nan 0.000 0.535 173 I N 1.058 121.715 120.570 0.145 0.000 2.468 173 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 173 I C -1.065 175.100 176.117 0.080 0.000 1.039 173 I CA -0.621 60.733 61.300 0.089 0.000 1.074 173 I CB 2.364 40.404 38.000 0.065 0.000 1.228 173 I HN -0.170 nan 8.210 nan 0.000 0.436 174 I N 7.122 127.712 120.570 0.034 0.000 2.382 174 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 174 I C -0.669 175.427 176.117 -0.034 0.000 1.002 174 I CA -0.546 60.745 61.300 -0.016 0.000 1.135 174 I CB 1.522 39.517 38.000 -0.007 0.000 1.288 174 I HN 0.336 nan 8.210 nan 0.000 0.448 175 L N 6.491 127.681 121.223 -0.056 0.000 2.298 175 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 175 L C -0.156 176.674 176.870 -0.067 0.000 1.013 175 L CA -0.593 54.212 54.840 -0.058 0.000 0.824 175 L CB 1.094 43.115 42.059 -0.063 0.000 1.221 175 L HN 0.481 nan 8.230 nan 0.000 0.418 176 E N 4.542 124.703 120.200 -0.065 0.000 2.081 176 E HA 0.381 4.731 4.350 -0.000 0.000 0.276 176 E C -0.933 175.618 176.600 -0.082 0.000 0.950 176 E CA -0.765 55.592 56.400 -0.072 0.000 0.776 176 E CB 2.187 31.849 29.700 -0.064 0.000 1.094 176 E HN 0.303 nan 8.360 nan 0.000 0.402 177 L N 2.956 124.126 121.223 -0.088 0.000 2.289 177 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 177 L C 0.452 177.225 176.870 -0.162 0.000 1.049 177 L CA -0.071 54.706 54.840 -0.105 0.000 0.804 177 L CB 0.709 42.739 42.059 -0.047 0.000 1.195 177 L HN 0.339 nan 8.230 nan 0.000 0.428 178 D N 0.892 121.181 120.400 -0.186 0.000 2.467 178 D HA 0.415 5.054 4.640 -0.000 0.000 0.245 178 D C -0.495 175.675 176.300 -0.216 0.000 1.038 178 D CA -0.596 53.265 54.000 -0.231 0.000 1.038 178 D CB 1.014 41.751 40.800 -0.104 0.000 1.278 178 D HN 0.095 nan 8.370 nan 0.000 0.564 179 F N 0.693 120.693 119.950 0.084 0.000 2.589 179 F HA 0.063 4.590 4.527 -0.000 0.000 0.352 179 F C 0.579 176.463 175.800 0.140 0.000 1.168 179 F CA 0.228 58.336 58.000 0.179 0.000 1.353 179 F CB 0.267 39.398 39.000 0.218 0.000 1.116 179 F HN 0.188 nan 8.300 nan 0.000 0.608 180 Y N 0.021 120.476 120.300 0.258 0.000 2.326 180 Y HA 0.271 4.820 4.550 -0.000 0.000 0.324 180 Y C 0.899 176.877 175.900 0.130 0.000 1.291 180 Y CA -1.183 57.001 58.100 0.141 0.000 1.348 180 Y CB 0.543 39.051 38.460 0.080 0.000 1.294 180 Y HN 0.578 nan 8.280 nan 0.000 0.525 181 T N -2.548 112.149 114.554 0.239 0.000 2.849 181 T HA 0.221 4.571 4.350 -0.000 0.000 0.284 181 T C 1.075 175.857 174.700 0.137 0.000 1.004 181 T CA -0.726 61.467 62.100 0.154 0.000 1.021 181 T CB 0.831 69.760 68.868 0.101 0.000 1.013 181 T HN 0.391 nan 8.240 nan 0.000 0.527 182 V N 1.381 121.350 119.914 0.093 0.000 2.407 182 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 182 V C 2.826 178.949 176.094 0.049 0.000 1.055 182 V CA 2.165 64.502 62.300 0.061 0.000 1.049 182 V CB -0.934 30.917 31.823 0.046 0.000 0.662 182 V HN 1.023 nan 8.190 nan 0.000 0.455 183 K N 0.277 120.710 120.400 0.054 0.000 2.026 183 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 183 K C 2.111 178.740 176.600 0.049 0.000 1.048 183 K CA 1.995 58.308 56.287 0.043 0.000 0.929 183 K CB -0.147 32.378 32.500 0.042 0.000 0.713 183 K HN 0.566 nan 8.250 nan 0.000 0.439 184 E N 0.677 120.926 120.200 0.083 0.000 2.051 184 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 184 E C 2.116 178.745 176.600 0.048 0.000 0.991 184 E CA 1.465 57.928 56.400 0.105 0.000 0.799 184 E CB -0.121 29.716 29.700 0.228 0.000 0.748 184 E HN 0.289 nan 8.360 nan 0.000 0.449 185 L N 1.120 122.365 121.223 0.036 0.000 2.083 185 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 185 L C 2.654 179.495 176.870 -0.049 0.000 1.083 185 L CA 1.151 55.962 54.840 -0.048 0.000 0.752 185 L CB -0.424 41.613 42.059 -0.036 0.000 0.899 185 L HN 0.080 nan 8.230 nan 0.000 0.433 186 K N 0.669 121.059 120.400 -0.017 0.000 2.057 186 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 186 K C 1.871 178.456 176.600 -0.024 0.000 1.049 186 K CA 1.686 57.962 56.287 -0.018 0.000 0.931 186 K CB 0.012 32.510 32.500 -0.002 0.000 0.714 186 K HN 0.388 nan 8.250 nan 0.000 0.440 187 E N 0.422 120.612 120.200 -0.017 0.000 2.110 187 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 187 E C 2.064 178.637 176.600 -0.046 0.000 0.988 187 E CA 1.186 57.574 56.400 -0.019 0.000 0.804 187 E CB -0.068 29.631 29.700 -0.002 0.000 0.745 187 E HN 0.354 nan 8.360 nan 0.000 0.458 188 I N 0.742 121.267 120.570 -0.076 0.000 2.315 188 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 188 I C 2.223 178.275 176.117 -0.108 0.000 1.117 188 I CA 0.912 62.137 61.300 -0.125 0.000 1.404 188 I CB -0.116 37.761 38.000 -0.205 0.000 1.071 188 I HN 0.100 nan 8.210 nan 0.000 0.419 189 I N 0.697 121.214 120.570 -0.087 0.000 2.179 189 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 189 I C 2.469 178.556 176.117 -0.050 0.000 1.088 189 I CA 1.518 62.776 61.300 -0.071 0.000 1.357 189 I CB -0.351 37.615 38.000 -0.056 0.000 1.051 189 I HN 0.117 nan 8.210 nan 0.000 0.409 190 K N 0.322 120.700 120.400 -0.037 0.000 2.063 190 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 190 K C 2.258 178.844 176.600 -0.024 0.000 1.048 190 K CA 1.354 57.627 56.287 -0.023 0.000 0.928 190 K CB -0.276 32.215 32.500 -0.015 0.000 0.713 190 K HN 0.244 nan 8.250 nan 0.000 0.442 191 R N 0.962 121.441 120.500 -0.036 0.000 2.081 191 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 191 R C 2.227 178.504 176.300 -0.039 0.000 1.131 191 R CA 1.471 57.549 56.100 -0.036 0.000 0.960 191 R CB -0.221 30.047 30.300 -0.053 0.000 0.856 191 R HN 0.192 nan 8.270 nan 0.000 0.436 192 A N 0.724 123.505 122.820 -0.064 0.000 1.898 192 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 192 A C 2.375 179.947 177.584 -0.020 0.000 1.181 192 A CA 1.538 53.532 52.037 -0.073 0.000 0.620 192 A CB -0.774 18.163 19.000 -0.106 0.000 0.819 192 A HN 0.548 nan 8.150 nan 0.000 0.442 193 A N -0.737 122.074 122.820 -0.015 0.000 1.902 193 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 193 A C 2.487 180.086 177.584 0.024 0.000 1.181 193 A CA 2.202 54.243 52.037 0.006 0.000 0.623 193 A CB -0.990 18.008 19.000 -0.003 0.000 0.818 193 A HN 0.580 nan 8.150 nan 0.000 0.443 194 S N -0.507 115.204 115.700 0.018 0.000 2.382 194 S HA -0.094 4.375 4.470 -0.000 0.000 0.228 194 S C 1.887 176.519 174.600 0.054 0.000 1.027 194 S CA 1.449 59.666 58.200 0.027 0.000 0.991 194 S CB -0.482 62.729 63.200 0.018 0.000 0.823 194 S HN 0.493 nan 8.310 nan 0.000 0.469 195 L N 0.456 121.727 121.223 0.080 0.000 2.201 195 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 195 L C 2.250 179.266 176.870 0.242 0.000 1.105 195 L CA 0.921 55.863 54.840 0.171 0.000 0.775 195 L CB -0.342 41.837 42.059 0.199 0.000 0.913 195 L HN 0.383 nan 8.230 nan 0.000 0.440 196 M N -0.997 118.716 119.600 0.188 0.000 2.563 196 M HA -0.001 4.479 4.480 -0.000 0.000 0.231 196 M C -0.025 176.317 176.300 0.070 0.000 1.136 196 M CA 0.266 55.666 55.300 0.167 0.000 1.026 196 M CB 0.002 32.685 32.600 0.139 0.000 1.597 196 M HN 0.084 nan 8.290 nan 0.000 0.495 197 D N 1.813 122.245 120.400 0.053 0.000 2.746 197 D HA -0.141 4.499 4.640 -0.000 0.000 0.241 197 D C -1.362 174.949 176.300 0.018 0.000 1.140 197 D CA 0.347 54.362 54.000 0.024 0.000 0.707 197 D CB -0.496 40.307 40.800 0.005 0.000 1.034 197 D HN 0.239 nan 8.370 nan 0.000 0.423 198 V N 1.274 121.201 119.914 0.021 0.000 2.733 198 V HA 0.363 4.482 4.120 -0.000 0.000 0.306 198 V C -0.361 175.739 176.094 0.010 0.000 1.084 198 V CA -0.769 61.539 62.300 0.014 0.000 0.905 198 V CB 2.014 33.846 31.823 0.016 0.000 1.010 198 V HN 0.158 nan 8.190 nan 0.000 0.424 199 E N 5.387 125.591 120.200 0.007 0.000 2.343 199 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 199 E C -0.677 175.925 176.600 0.003 0.000 1.047 199 E CA -0.267 56.136 56.400 0.005 0.000 0.874 199 E CB 2.358 32.060 29.700 0.004 0.000 1.033 199 E HN 0.636 nan 8.360 nan 0.000 0.409 200 I N 1.096 121.667 120.570 0.002 0.000 2.692 200 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 200 I C -0.942 175.174 176.117 -0.000 0.000 1.200 200 I CA -0.545 60.755 61.300 -0.000 0.000 1.036 200 I CB 1.691 39.689 38.000 -0.003 0.000 1.258 200 I HN 0.484 nan 8.210 nan 0.000 0.421 201 E N 4.391 124.591 120.200 0.000 0.000 2.366 201 E HA 0.031 4.380 4.350 -0.000 0.000 0.266 201 E C -0.001 176.600 176.600 0.001 0.000 1.051 201 E CA -0.031 56.370 56.400 0.001 0.000 0.884 201 E CB 1.276 30.977 29.700 0.002 0.000 1.006 201 E HN 0.686 nan 8.360 nan 0.000 0.417 202 D N 2.536 122.937 120.400 0.002 0.000 2.116 202 D HA -0.247 4.393 4.640 -0.000 0.000 0.193 202 D C 1.756 178.057 176.300 0.002 0.000 0.998 202 D CA 2.042 56.043 54.000 0.002 0.000 0.836 202 D CB 0.056 40.858 40.800 0.004 0.000 0.951 202 D HN 0.507 nan 8.370 nan 0.000 0.449 203 A N 0.181 123.003 122.820 0.003 0.000 1.978 203 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 203 A C 2.355 179.941 177.584 0.003 0.000 1.170 203 A CA 2.184 54.224 52.037 0.005 0.000 0.636 203 A CB -1.009 17.994 19.000 0.006 0.000 0.810 203 A HN 0.385 nan 8.150 nan 0.000 0.448 204 A N -0.268 122.553 122.820 0.001 0.000 1.897 204 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 204 A C 2.487 180.068 177.584 -0.004 0.000 1.181 204 A CA 1.770 53.807 52.037 -0.000 0.000 0.620 204 A CB -0.946 18.053 19.000 -0.001 0.000 0.821 204 A HN 1.015 nan 8.150 nan 0.000 0.443 205 A N -0.139 122.677 122.820 -0.005 0.000 1.933 205 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 205 A C 1.946 179.524 177.584 -0.009 0.000 1.175 205 A CA 2.103 54.133 52.037 -0.011 0.000 0.628 205 A CB -0.456 18.537 19.000 -0.011 0.000 0.814 205 A HN 0.577 nan 8.150 nan 0.000 0.444 206 E N -0.347 119.851 120.200 -0.003 0.000 2.077 206 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 206 E C 1.962 178.563 176.600 0.002 0.000 0.989 206 E CA 1.707 58.108 56.400 0.002 0.000 0.800 206 E CB -0.350 29.354 29.700 0.006 0.000 0.746 206 E HN 0.576 nan 8.360 nan 0.000 0.452 207 M N -0.244 119.357 119.600 0.002 0.000 2.080 207 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 207 M C 1.962 178.260 176.300 -0.003 0.000 1.068 207 M CA 1.665 56.967 55.300 0.004 0.000 1.109 207 M CB -0.127 32.476 32.600 0.005 0.000 1.342 207 M HN 0.215 nan 8.290 nan 0.000 0.405 208 I N -0.184 120.379 120.570 -0.011 0.000 2.252 208 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 208 I C 2.576 178.674 176.117 -0.032 0.000 1.102 208 I CA 1.132 62.419 61.300 -0.022 0.000 1.385 208 I CB -0.708 37.276 38.000 -0.028 0.000 1.064 208 I HN 0.348 nan 8.210 nan 0.000 0.414 209 A N 0.837 123.641 122.820 -0.027 0.000 1.902 209 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 209 A C 2.291 179.862 177.584 -0.022 0.000 1.181 209 A CA 1.595 53.615 52.037 -0.029 0.000 0.623 209 A CB -0.473 18.518 19.000 -0.014 0.000 0.818 209 A HN 0.318 nan 8.150 nan 0.000 0.443 210 K N -0.890 119.506 120.400 -0.007 0.000 2.360 210 K HA -0.056 4.263 4.320 -0.000 0.000 0.201 210 K C 1.263 177.859 176.600 -0.006 0.000 1.046 210 K CA 1.048 57.339 56.287 0.007 0.000 0.945 210 K CB -0.059 32.453 32.500 0.019 0.000 0.750 210 K HN 0.387 nan 8.250 nan 0.000 0.464 211 R N -0.560 119.922 120.500 -0.029 0.000 2.546 211 R HA 0.155 4.495 4.340 -0.000 0.000 0.320 211 R C 0.647 176.885 176.300 -0.104 0.000 1.021 211 R CA -0.095 55.976 56.100 -0.048 0.000 1.088 211 R CB 0.834 31.121 30.300 -0.022 0.000 1.278 211 R HN -0.087 nan 8.270 nan 0.000 0.557 212 S N 0.741 116.363 115.700 -0.130 0.000 2.597 212 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 212 S C 0.240 174.668 174.600 -0.287 0.000 0.955 212 S CA -0.252 57.849 58.200 -0.164 0.000 0.933 212 S CB 0.104 63.231 63.200 -0.121 0.000 0.788 212 S HN 0.300 nan 8.310 nan 0.000 0.488 213 R N 0.696 120.897 120.500 -0.499 0.000 3.322 213 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 213 R C 1.061 176.852 176.300 -0.848 0.000 0.987 213 R CA 0.288 55.669 56.100 -1.199 0.000 0.666 213 R CB -2.309 27.382 30.300 -1.015 0.000 1.072 213 R HN 0.583 nan 8.270 nan 0.000 0.447 214 G N -0.831 107.766 108.800 -0.338 0.000 2.200 214 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.267 214 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.267 214 G C 0.131 175.195 174.900 0.274 0.000 0.993 214 G CA 1.148 46.295 45.100 0.079 0.000 0.701 214 G HN 0.427 nan 8.290 nan 0.000 0.524 215 T N 0.495 115.082 114.554 0.055 0.000 2.786 215 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 215 T C -1.162 173.448 174.700 -0.151 0.000 0.992 215 T CA -0.980 61.141 62.100 0.034 0.000 0.954 215 T CB 2.619 71.521 68.868 0.057 0.000 0.934 215 T HN -0.107 nan 8.240 nan 0.000 0.440 216 P HA -0.092 nan 4.420 nan 0.000 0.215 216 P C 1.647 178.813 177.300 -0.224 0.000 1.153 216 P CA 0.752 63.626 63.100 -0.378 0.000 0.853 216 P CB 0.296 31.646 31.700 -0.582 0.000 0.788 217 R N -0.140 120.265 120.500 -0.159 0.000 2.091 217 R HA -0.117 4.222 4.340 -0.000 0.000 0.238 217 R C 2.163 178.403 176.300 -0.101 0.000 1.136 217 R CA 1.480 57.512 56.100 -0.113 0.000 0.959 217 R CB -0.799 29.459 30.300 -0.070 0.000 0.856 217 R HN 0.141 nan 8.270 nan 0.000 0.437 218 I N 0.536 121.048 120.570 -0.097 0.000 2.202 218 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 218 I C 2.589 178.648 176.117 -0.097 0.000 1.091 218 I CA 1.227 62.473 61.300 -0.091 0.000 1.368 218 I CB -0.440 37.497 38.000 -0.104 0.000 1.058 218 I HN 0.288 nan 8.210 nan 0.000 0.410 219 A N 1.095 123.844 122.820 -0.118 0.000 1.908 219 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 219 A C 2.285 179.807 177.584 -0.103 0.000 1.181 219 A CA 1.702 53.672 52.037 -0.112 0.000 0.627 219 A CB -0.878 18.041 19.000 -0.135 0.000 0.818 219 A HN 0.418 nan 8.150 nan 0.000 0.445 220 I N -1.251 119.247 120.570 -0.120 0.000 2.353 220 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 220 I C 2.743 178.809 176.117 -0.085 0.000 1.119 220 I CA 1.209 62.440 61.300 -0.114 0.000 1.417 220 I CB -0.296 37.617 38.000 -0.145 0.000 1.078 220 I HN 0.257 nan 8.210 nan 0.000 0.421 221 R N 0.562 121.016 120.500 -0.076 0.000 2.092 221 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 221 R C 2.318 178.593 176.300 -0.042 0.000 1.119 221 R CA 1.142 57.210 56.100 -0.053 0.000 0.970 221 R CB -0.314 29.958 30.300 -0.046 0.000 0.864 221 R HN 0.316 nan 8.270 nan 0.000 0.440 222 L N -0.039 121.156 121.223 -0.047 0.000 2.017 222 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 222 L C 2.243 179.093 176.870 -0.032 0.000 1.073 222 L CA 1.467 56.285 54.840 -0.037 0.000 0.745 222 L CB -0.689 41.344 42.059 -0.043 0.000 0.894 222 L HN 0.247 nan 8.230 nan 0.000 0.432 223 T N -0.494 114.036 114.554 -0.041 0.000 2.759 223 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 223 T C 1.874 176.562 174.700 -0.021 0.000 1.042 223 T CA 1.268 63.348 62.100 -0.033 0.000 1.140 223 T CB -0.105 68.736 68.868 -0.045 0.000 0.864 223 T HN 0.306 nan 8.240 nan 0.000 0.455 224 K N 0.447 120.834 120.400 -0.022 0.000 2.097 224 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 224 K C 2.626 179.225 176.600 -0.002 0.000 1.050 224 K CA 0.674 56.957 56.287 -0.007 0.000 0.938 224 K CB -0.005 32.490 32.500 -0.008 0.000 0.718 224 K HN 0.104 nan 8.250 nan 0.000 0.442 225 R N 0.570 121.065 120.500 -0.008 0.000 2.090 225 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 225 R C 2.250 178.549 176.300 -0.003 0.000 1.110 225 R CA 0.810 56.907 56.100 -0.004 0.000 0.973 225 R CB -0.674 29.623 30.300 -0.006 0.000 0.869 225 R HN 0.050 nan 8.270 nan 0.000 0.440 226 V N 1.302 121.212 119.914 -0.006 0.000 2.515 226 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 226 V C 2.603 178.696 176.094 -0.001 0.000 1.058 226 V CA 1.597 63.895 62.300 -0.004 0.000 1.064 226 V CB -0.575 31.244 31.823 -0.007 0.000 0.675 226 V HN 0.287 nan 8.190 nan 0.000 0.461 227 R N 0.190 120.690 120.500 0.001 0.000 2.092 227 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 227 R C 1.891 178.195 176.300 0.006 0.000 1.119 227 R CA 1.859 57.963 56.100 0.006 0.000 0.970 227 R CB -0.237 30.070 30.300 0.012 0.000 0.864 227 R HN 0.467 nan 8.270 nan 0.000 0.440 228 D N 0.344 120.747 120.400 0.006 0.000 2.144 228 D HA -0.165 4.474 4.640 -0.000 0.000 0.200 228 D C 1.709 178.011 176.300 0.004 0.000 0.978 228 D CA 1.091 55.094 54.000 0.005 0.000 0.833 228 D CB -0.126 40.677 40.800 0.005 0.000 0.961 228 D HN 0.210 nan 8.370 nan 0.000 0.470 229 M N 0.583 120.185 119.600 0.003 0.000 2.132 229 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 229 M C 1.962 178.264 176.300 0.002 0.000 1.065 229 M CA 1.055 56.356 55.300 0.002 0.000 1.122 229 M CB -0.485 32.116 32.600 0.002 0.000 1.365 229 M HN 0.055 nan 8.290 nan 0.000 0.411 230 L N -0.792 120.432 121.223 0.002 0.000 2.079 230 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 230 L C 1.795 178.667 176.870 0.003 0.000 1.081 230 L CA 1.989 56.831 54.840 0.003 0.000 0.752 230 L CB -0.686 41.374 42.059 0.003 0.000 0.896 230 L HN 0.365 nan 8.230 nan 0.000 0.433 231 T N -0.642 113.914 114.554 0.003 0.000 2.737 231 T HA -0.156 4.193 4.350 -0.000 0.000 0.265 231 T C 1.890 176.591 174.700 0.002 0.000 1.038 231 T CA 1.742 63.843 62.100 0.003 0.000 1.144 231 T CB -0.479 68.391 68.868 0.003 0.000 0.866 231 T HN 0.454 nan 8.240 nan 0.000 0.434 232 V N 1.569 121.484 119.914 0.002 0.000 2.515 232 V HA -0.052 4.068 4.120 -0.000 0.000 0.250 232 V C 2.500 178.595 176.094 0.001 0.000 1.058 232 V CA 1.557 63.858 62.300 0.002 0.000 1.064 232 V CB -1.443 30.381 31.823 0.002 0.000 0.675 232 V HN 0.466 nan 8.190 nan 0.000 0.461 233 V N -2.746 117.168 119.914 0.001 0.000 3.541 233 V HA 0.300 4.420 4.120 -0.000 0.000 0.267 233 V C 1.097 177.191 176.094 0.001 0.000 1.213 233 V CA 0.327 62.627 62.300 0.001 0.000 1.149 233 V CB -1.441 30.383 31.823 0.002 0.000 0.822 233 V HN 0.726 nan 8.190 nan 0.000 0.462 234 K N 0.295 120.696 120.400 0.001 0.000 3.619 234 K HA -0.136 4.184 4.320 -0.000 0.000 0.275 234 K C 0.245 176.846 176.600 0.001 0.000 0.993 234 K CA 0.529 56.817 56.287 0.001 0.000 0.787 234 K CB -1.908 30.592 32.500 0.000 0.000 1.431 234 K HN 0.947 nan 8.250 nan 0.000 0.451 235 A N 1.055 123.875 122.820 0.001 0.000 2.294 235 A HA 0.385 4.705 4.320 -0.000 0.000 0.330 235 A C 1.118 178.702 177.584 0.001 0.000 1.133 235 A CA -0.213 51.825 52.037 0.001 0.000 0.836 235 A CB 0.601 19.602 19.000 0.002 0.000 1.190 235 A HN 0.436 nan 8.150 nan 0.000 0.492 236 D N -0.101 120.300 120.400 0.001 0.000 2.333 236 D HA 0.007 4.646 4.640 -0.000 0.000 0.208 236 D C 0.448 176.749 176.300 0.002 0.000 0.984 236 D CA 0.470 54.471 54.000 0.001 0.000 0.873 236 D CB 0.143 40.944 40.800 0.001 0.000 0.935 236 D HN 0.670 nan 8.370 nan 0.000 0.521 237 R N -0.636 119.865 120.500 0.002 0.000 2.664 237 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 237 R C -1.111 175.191 176.300 0.002 0.000 1.046 237 R CA -0.881 55.220 56.100 0.002 0.000 0.885 237 R CB 0.446 30.747 30.300 0.002 0.000 1.254 237 R HN -0.168 nan 8.270 nan 0.000 0.465 238 I N 3.241 123.812 120.570 0.002 0.000 2.436 238 I HA 0.094 4.263 4.170 -0.000 0.000 0.289 238 I C -0.287 175.830 176.117 0.001 0.000 1.083 238 I CA -0.232 61.069 61.300 0.001 0.000 1.372 238 I CB 0.297 38.297 38.000 -0.001 0.000 1.408 238 I HN 0.708 nan 8.210 nan 0.000 0.516 239 N N 2.360 121.061 118.700 0.001 0.000 2.619 239 N HA 0.322 5.062 4.740 -0.000 0.000 0.294 239 N C 0.784 176.296 175.510 0.002 0.000 1.279 239 N CA -0.512 52.540 53.050 0.002 0.000 0.867 239 N CB 0.258 38.747 38.487 0.003 0.000 1.329 239 N HN 0.488 nan 8.380 nan 0.000 0.557 240 T N -3.706 110.850 114.554 0.004 0.000 2.720 240 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 240 T C 1.208 175.911 174.700 0.005 0.000 1.037 240 T CA 1.801 63.903 62.100 0.005 0.000 1.144 240 T CB -0.620 68.252 68.868 0.006 0.000 0.864 240 T HN 0.596 nan 8.240 nan 0.000 0.444 241 D N 1.355 121.757 120.400 0.005 0.000 2.104 241 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 241 D C 2.001 178.303 176.300 0.004 0.000 0.994 241 D CA 0.903 54.906 54.000 0.005 0.000 0.830 241 D CB -0.336 40.466 40.800 0.004 0.000 0.959 241 D HN 0.331 nan 8.370 nan 0.000 0.452 242 I N 0.359 120.931 120.570 0.003 0.000 2.226 242 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 242 I C 2.510 178.628 176.117 0.002 0.000 1.100 242 I CA 0.592 61.893 61.300 0.002 0.000 1.374 242 I CB -1.158 36.843 38.000 0.002 0.000 1.057 242 I HN 0.053 nan 8.210 nan 0.000 0.413 243 V N 0.937 120.852 119.914 0.002 0.000 2.358 243 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 243 V C 2.598 178.694 176.094 0.004 0.000 1.047 243 V CA 1.342 63.642 62.300 0.001 0.000 1.035 243 V CB -0.479 31.345 31.823 0.000 0.000 0.658 243 V HN 0.317 nan 8.190 nan 0.000 0.452 244 L N -0.595 120.631 121.223 0.006 0.000 2.093 244 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 244 L C 2.592 179.467 176.870 0.007 0.000 1.085 244 L CA 1.573 56.418 54.840 0.008 0.000 0.755 244 L CB -0.587 41.477 42.059 0.009 0.000 0.904 244 L HN 0.296 nan 8.230 nan 0.000 0.435 245 K N -0.539 119.864 120.400 0.005 0.000 2.057 245 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 245 K C 2.083 178.686 176.600 0.004 0.000 1.050 245 K CA 1.748 58.037 56.287 0.004 0.000 0.935 245 K CB -0.237 32.265 32.500 0.003 0.000 0.715 245 K HN 0.291 nan 8.250 nan 0.000 0.439 246 T N 1.605 116.161 114.554 0.003 0.000 2.708 246 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 246 T C 1.837 176.539 174.700 0.004 0.000 1.037 246 T CA 1.148 63.249 62.100 0.002 0.000 1.146 246 T CB -0.056 68.812 68.868 0.000 0.000 0.865 246 T HN 0.087 nan 8.240 nan 0.000 0.435 247 M N 1.385 120.988 119.600 0.005 0.000 2.202 247 M HA -0.055 4.425 4.480 -0.000 0.000 0.262 247 M C 2.102 178.408 176.300 0.010 0.000 1.063 247 M CA 1.387 56.692 55.300 0.008 0.000 1.097 247 M CB -1.144 31.463 32.600 0.011 0.000 1.382 247 M HN 0.413 nan 8.290 nan 0.000 0.413 248 E N -0.235 119.970 120.200 0.009 0.000 2.106 248 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 248 E C 2.187 178.791 176.600 0.007 0.000 0.984 248 E CA 0.957 57.362 56.400 0.008 0.000 0.806 248 E CB -0.009 29.695 29.700 0.006 0.000 0.750 248 E HN 0.262 nan 8.360 nan 0.000 0.458 249 V N 1.363 121.280 119.914 0.006 0.000 2.427 249 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 249 V C 2.089 178.187 176.094 0.008 0.000 1.051 249 V CA 1.339 63.642 62.300 0.006 0.000 1.048 249 V CB -0.265 31.561 31.823 0.005 0.000 0.666 249 V HN 0.274 nan 8.190 nan 0.000 0.456 250 L N -0.533 120.695 121.223 0.009 0.000 2.492 250 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 250 L C 0.882 177.762 176.870 0.017 0.000 1.132 250 L CA 0.388 55.234 54.840 0.011 0.000 0.850 250 L CB -0.505 41.559 42.059 0.008 0.000 0.966 250 L HN 0.440 nan 8.230 nan 0.000 0.454 251 N N 0.081 118.790 118.700 0.015 0.000 2.780 251 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 251 N C -0.795 174.729 175.510 0.024 0.000 1.102 251 N CA 0.374 53.435 53.050 0.018 0.000 0.697 251 N CB -0.697 37.803 38.487 0.021 0.000 1.028 251 N HN 0.052 nan 8.380 nan 0.000 0.554 252 I N 1.179 121.763 120.570 0.022 0.000 2.339 252 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 252 I C 0.731 176.869 176.117 0.036 0.000 0.994 252 I CA -0.774 60.541 61.300 0.026 0.000 1.191 252 I CB 0.873 38.881 38.000 0.014 0.000 1.343 252 I HN 0.189 nan 8.210 nan 0.000 0.458 253 D N 4.383 124.817 120.400 0.058 0.000 2.414 253 D HA 0.008 4.648 4.640 -0.000 0.000 0.251 253 D C 0.728 177.088 176.300 0.101 0.000 1.252 253 D CA -0.339 53.716 54.000 0.092 0.000 0.999 253 D CB 0.579 41.468 40.800 0.149 0.000 1.093 253 D HN 0.535 nan 8.370 nan 0.000 0.515 254 D N -1.184 119.295 120.400 0.132 0.000 2.354 254 D HA -0.182 4.458 4.640 -0.000 0.000 0.216 254 D C 0.765 177.121 176.300 0.093 0.000 0.970 254 D CA 0.915 54.978 54.000 0.106 0.000 0.905 254 D CB -0.174 40.696 40.800 0.115 0.000 0.903 254 D HN 0.397 nan 8.370 nan 0.000 0.508 255 E N -0.669 119.588 120.200 0.095 0.000 2.481 255 E HA 0.203 4.553 4.350 -0.000 0.000 0.198 255 E C 1.537 178.179 176.600 0.070 0.000 1.027 255 E CA 0.418 56.858 56.400 0.067 0.000 0.900 255 E CB 0.581 30.248 29.700 -0.056 0.000 0.993 255 E HN 0.437 nan 8.360 nan 0.000 0.482 256 G N 1.623 110.445 108.800 0.036 0.000 2.179 256 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 256 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 256 G C 0.353 175.242 174.900 -0.018 0.000 0.977 256 G CA 0.277 45.367 45.100 -0.015 0.000 0.641 256 G HN 0.236 nan 8.290 nan 0.000 0.533 257 L N 1.806 123.036 121.223 0.012 0.000 2.367 257 L HA 0.449 4.789 4.340 -0.000 0.000 0.275 257 L C 0.864 177.753 176.870 0.032 0.000 1.129 257 L CA -0.416 54.427 54.840 0.005 0.000 0.839 257 L CB 0.462 42.484 42.059 -0.060 0.000 1.133 257 L HN 0.426 nan 8.230 nan 0.000 0.453 258 D N 0.644 121.079 120.400 0.058 0.000 2.506 258 D HA 0.040 4.680 4.640 -0.000 0.000 0.272 258 D C 0.816 177.159 176.300 0.073 0.000 1.214 258 D CA -0.678 53.368 54.000 0.076 0.000 1.067 258 D CB 0.529 41.400 40.800 0.118 0.000 1.117 258 D HN 0.579 nan 8.370 nan 0.000 0.578 259 E N -1.080 119.170 120.200 0.083 0.000 2.070 259 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 259 E C 1.675 178.329 176.600 0.090 0.000 1.004 259 E CA 0.985 57.428 56.400 0.073 0.000 0.805 259 E CB -0.248 29.499 29.700 0.079 0.000 0.744 259 E HN 0.438 nan 8.360 nan 0.000 0.451 260 F N 1.894 121.816 119.950 -0.047 0.000 2.186 260 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 260 F C 1.844 177.547 175.800 -0.162 0.000 1.090 260 F CA 1.507 59.413 58.000 -0.156 0.000 1.307 260 F CB -0.222 38.585 39.000 -0.322 0.000 1.019 260 F HN 0.046 nan 8.300 nan 0.000 0.489 261 D N 0.114 120.472 120.400 -0.071 0.000 2.106 261 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 261 D C 2.415 178.583 176.300 -0.218 0.000 0.997 261 D CA 1.403 55.332 54.000 -0.118 0.000 0.834 261 D CB -0.299 40.506 40.800 0.007 0.000 0.956 261 D HN 0.326 nan 8.370 nan 0.000 0.448 262 R N 0.610 121.022 120.500 -0.147 0.000 2.096 262 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 262 R C 2.309 178.505 176.300 -0.174 0.000 1.127 262 R CA 0.868 56.886 56.100 -0.136 0.000 0.968 262 R CB -0.138 30.122 30.300 -0.066 0.000 0.861 262 R HN 0.126 nan 8.270 nan 0.000 0.440 263 K N 1.105 121.374 120.400 -0.217 0.000 2.097 263 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 263 K C 1.973 178.371 176.600 -0.336 0.000 1.049 263 K CA 1.224 57.370 56.287 -0.235 0.000 0.933 263 K CB -0.037 32.341 32.500 -0.203 0.000 0.717 263 K HN 0.088 nan 8.250 nan 0.000 0.442 264 I N 0.973 121.229 120.570 -0.523 0.000 2.142 264 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 264 I C 2.127 178.090 176.117 -0.257 0.000 1.078 264 I CA 1.252 62.286 61.300 -0.443 0.000 1.343 264 I CB -0.237 37.472 38.000 -0.485 0.000 1.046 264 I HN 0.174 nan 8.210 nan 0.000 0.405 265 L N 0.296 121.375 121.223 -0.241 0.000 2.046 265 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 265 L C 2.524 179.234 176.870 -0.267 0.000 1.077 265 L CA 1.529 56.235 54.840 -0.223 0.000 0.747 265 L CB -0.660 41.271 42.059 -0.214 0.000 0.896 265 L HN 0.176 nan 8.230 nan 0.000 0.432 266 K N -0.537 119.727 120.400 -0.228 0.000 2.097 266 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 266 K C 2.124 178.622 176.600 -0.171 0.000 1.050 266 K CA 1.673 57.826 56.287 -0.223 0.000 0.938 266 K CB -0.284 32.180 32.500 -0.060 0.000 0.718 266 K HN 0.237 nan 8.250 nan 0.000 0.442 267 T N 1.722 116.206 114.554 -0.116 0.000 2.746 267 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 267 T C 1.875 176.596 174.700 0.036 0.000 1.039 267 T CA 1.073 63.150 62.100 -0.038 0.000 1.142 267 T CB -0.140 68.720 68.868 -0.013 0.000 0.866 267 T HN 0.137 nan 8.240 nan 0.000 0.444 268 I N 0.305 120.872 120.570 -0.005 0.000 2.315 268 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 268 I C 2.192 178.305 176.117 -0.006 0.000 1.117 268 I CA 1.128 62.465 61.300 0.062 0.000 1.404 268 I CB -0.328 37.643 38.000 -0.049 0.000 1.071 268 I HN 0.223 nan 8.210 nan 0.000 0.419 269 I N 0.573 121.026 120.570 -0.195 0.000 2.163 269 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 269 I C 2.475 178.507 176.117 -0.142 0.000 1.081 269 I CA 1.630 62.753 61.300 -0.295 0.000 1.353 269 I CB -0.278 37.264 38.000 -0.764 0.000 1.054 269 I HN 0.231 nan 8.210 nan 0.000 0.407 270 E N 0.447 120.562 120.200 -0.142 0.000 2.033 270 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 270 E C 2.191 178.737 176.600 -0.091 0.000 0.979 270 E CA 0.978 57.340 56.400 -0.062 0.000 0.802 270 E CB 0.127 29.813 29.700 -0.024 0.000 0.763 270 E HN 0.327 nan 8.360 nan 0.000 0.449 271 I N -0.033 120.444 120.570 -0.155 0.000 2.500 271 I HA -0.148 4.022 4.170 -0.000 0.000 0.252 271 I C 1.209 176.990 176.117 -0.560 0.000 1.142 271 I CA 1.398 62.473 61.300 -0.374 0.000 1.451 271 I CB -0.566 37.125 38.000 -0.514 0.000 1.093 271 I HN 0.135 nan 8.210 nan 0.000 0.430 272 Y N 0.296 120.579 120.300 -0.029 0.000 2.584 272 Y HA 0.361 4.911 4.550 -0.000 0.000 0.254 272 Y C 0.631 176.528 175.900 -0.004 0.000 1.177 272 Y CA -0.448 57.641 58.100 -0.017 0.000 1.216 272 Y CB 0.193 38.638 38.460 -0.024 0.000 1.172 272 Y HN 0.009 nan 8.280 nan 0.000 0.529 273 R N 0.209 120.759 120.500 0.084 0.000 3.641 273 R HA -0.244 4.096 4.340 -0.000 0.000 0.286 273 R C 1.271 177.653 176.300 0.137 0.000 1.153 273 R CA 0.732 56.888 56.100 0.093 0.000 0.775 273 R CB -1.876 28.469 30.300 0.075 0.000 1.215 273 R HN 0.755 nan 8.270 nan 0.000 0.474 274 G N -2.030 106.844 108.800 0.123 0.000 2.195 274 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.246 274 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.246 274 G C 0.661 175.619 174.900 0.096 0.000 0.984 274 G CA 0.285 45.471 45.100 0.143 0.000 0.633 274 G HN 1.472 nan 8.290 nan 0.000 0.525 275 G N -0.586 108.274 108.800 0.101 0.000 2.610 275 G HA2 0.340 4.300 3.960 -0.000 0.000 0.304 275 G HA3 0.340 4.300 3.960 -0.000 0.000 0.304 275 G C -2.041 172.892 174.900 0.055 0.000 1.309 275 G CA 0.219 45.354 45.100 0.058 0.000 0.906 275 G HN 1.120 nan 8.290 nan 0.000 0.521 276 P HA 0.532 nan 4.420 nan 0.000 0.275 276 P C -0.619 176.649 177.300 -0.053 0.000 1.228 276 P CA -0.182 62.910 63.100 -0.012 0.000 0.786 276 P CB 1.833 33.528 31.700 -0.009 0.000 0.927 277 V N 2.210 122.041 119.914 -0.138 0.000 2.760 277 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 277 V C 0.216 176.172 176.094 -0.230 0.000 1.077 277 V CA -0.519 61.606 62.300 -0.291 0.000 0.910 277 V CB 1.865 33.253 31.823 -0.724 0.000 1.008 277 V HN 0.803 nan 8.190 nan 0.000 0.424 278 G N 3.640 112.326 108.800 -0.190 0.000 2.614 278 G HA2 0.298 4.258 3.960 -0.000 0.000 0.239 278 G HA3 0.298 4.258 3.960 -0.000 0.000 0.239 278 G C 0.551 175.377 174.900 -0.123 0.000 1.240 278 G CA 0.249 45.278 45.100 -0.119 0.000 0.842 278 G HN 1.064 nan 8.290 nan 0.000 0.584 279 L N 1.035 122.217 121.223 -0.068 0.000 2.017 279 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 279 L C 2.352 179.202 176.870 -0.033 0.000 1.073 279 L CA 1.895 56.709 54.840 -0.044 0.000 0.745 279 L CB -0.497 41.555 42.059 -0.012 0.000 0.894 279 L HN 0.546 nan 8.230 nan 0.000 0.432 280 N N 0.187 118.873 118.700 -0.024 0.000 2.120 280 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 280 N C 1.828 177.331 175.510 -0.011 0.000 1.024 280 N CA 1.577 54.623 53.050 -0.007 0.000 0.852 280 N CB -0.479 38.008 38.487 0.001 0.000 1.003 280 N HN 0.542 nan 8.380 nan 0.000 0.424 281 A N 1.207 124.002 122.820 -0.041 0.000 1.898 281 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 281 A C 2.249 179.807 177.584 -0.043 0.000 1.181 281 A CA 0.924 52.942 52.037 -0.032 0.000 0.620 281 A CB -0.727 18.226 19.000 -0.079 0.000 0.819 281 A HN 0.215 nan 8.150 nan 0.000 0.442 282 L N -0.151 120.983 121.223 -0.149 0.000 2.046 282 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 282 L C 2.682 179.555 176.870 0.006 0.000 1.077 282 L CA 2.203 56.973 54.840 -0.116 0.000 0.747 282 L CB -0.855 41.105 42.059 -0.166 0.000 0.896 282 L HN 0.352 nan 8.230 nan 0.000 0.432 283 A N -0.508 122.320 122.820 0.014 0.000 1.877 283 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 283 A C 2.460 180.083 177.584 0.065 0.000 1.186 283 A CA 1.955 54.025 52.037 0.055 0.000 0.620 283 A CB -1.226 17.804 19.000 0.051 0.000 0.822 283 A HN 0.575 nan 8.150 nan 0.000 0.443 284 A N -0.826 122.028 122.820 0.055 0.000 1.902 284 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 284 A C 2.490 180.120 177.584 0.076 0.000 1.181 284 A CA 2.225 54.298 52.037 0.060 0.000 0.623 284 A CB -0.946 18.087 19.000 0.056 0.000 0.818 284 A HN 0.617 nan 8.150 nan 0.000 0.443 285 S N -0.812 114.950 115.700 0.104 0.000 2.402 285 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 285 S C 1.690 176.348 174.600 0.097 0.000 1.021 285 S CA 1.252 59.524 58.200 0.120 0.000 0.974 285 S CB -0.381 62.952 63.200 0.221 0.000 0.800 285 S HN 0.483 nan 8.310 nan 0.000 0.484 286 L N 0.367 121.652 121.223 0.103 0.000 2.509 286 L HA 0.291 4.630 4.340 -0.000 0.000 0.222 286 L C 1.622 178.571 176.870 0.130 0.000 1.123 286 L CA 0.427 55.347 54.840 0.134 0.000 0.856 286 L CB -0.344 41.823 42.059 0.179 0.000 0.985 286 L HN 0.515 nan 8.230 nan 0.000 0.456 287 G N 1.231 110.083 108.800 0.088 0.000 2.198 287 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 287 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 287 G C 0.046 174.970 174.900 0.041 0.000 1.042 287 G CA 0.334 45.467 45.100 0.056 0.000 0.791 287 G HN 0.305 nan 8.290 nan 0.000 0.502 288 V N -4.462 115.490 119.914 0.064 0.000 3.102 288 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 288 V C 0.166 176.297 176.094 0.061 0.000 1.135 288 V CA -1.728 60.598 62.300 0.044 0.000 1.022 288 V CB 2.052 33.904 31.823 0.049 0.000 1.056 288 V HN 0.159 nan 8.190 nan 0.000 0.436 289 E N 1.328 121.560 120.200 0.053 0.000 2.392 289 E HA 0.293 4.643 4.350 -0.000 0.000 0.264 289 E C 1.311 177.958 176.600 0.080 0.000 1.024 289 E CA 0.556 56.991 56.400 0.058 0.000 0.903 289 E CB 1.647 31.378 29.700 0.052 0.000 0.963 289 E HN 0.977 nan 8.360 nan 0.000 0.432 290 A N 3.864 126.725 122.820 0.067 0.000 1.940 290 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 290 A C 1.647 179.285 177.584 0.089 0.000 1.176 290 A CA 2.020 54.099 52.037 0.070 0.000 0.631 290 A CB -0.269 18.760 19.000 0.049 0.000 0.814 290 A HN 0.558 nan 8.150 nan 0.000 0.446 291 D N -0.836 119.617 120.400 0.087 0.000 2.092 291 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 291 D C 2.019 178.396 176.300 0.128 0.000 0.994 291 D CA 1.903 55.963 54.000 0.100 0.000 0.828 291 D CB -0.383 40.475 40.800 0.096 0.000 0.963 291 D HN 0.390 nan 8.370 nan 0.000 0.450 292 T N 0.361 114.999 114.554 0.141 0.000 2.849 292 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 292 T C 1.686 176.579 174.700 0.323 0.000 1.066 292 T CA 0.476 62.697 62.100 0.202 0.000 1.130 292 T CB -0.137 68.839 68.868 0.180 0.000 0.864 292 T HN 0.015 nan 8.240 nan 0.000 0.481 293 L N 1.349 122.729 121.223 0.261 0.000 2.084 293 L HA 0.051 4.391 4.340 -0.000 0.000 0.202 293 L C 2.698 179.702 176.870 0.225 0.000 1.074 293 L CA 1.793 56.803 54.840 0.282 0.000 0.757 293 L CB -0.767 41.397 42.059 0.176 0.000 0.918 293 L HN 0.295 nan 8.230 nan 0.000 0.444 294 S N -1.583 114.206 115.700 0.149 0.000 2.406 294 S HA -0.102 4.367 4.470 -0.000 0.000 0.228 294 S C 1.644 176.311 174.600 0.111 0.000 1.020 294 S CA 1.071 59.339 58.200 0.113 0.000 0.965 294 S CB -0.466 62.778 63.200 0.073 0.000 0.798 294 S HN 0.588 nan 8.310 nan 0.000 0.488 295 E N 0.381 120.647 120.200 0.110 0.000 2.340 295 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 295 E C 1.647 178.299 176.600 0.086 0.000 0.996 295 E CA 0.525 56.974 56.400 0.080 0.000 0.869 295 E CB 0.241 29.978 29.700 0.061 0.000 0.835 295 E HN 0.434 nan 8.360 nan 0.000 0.493 296 V N -0.391 119.588 119.914 0.108 0.000 2.627 296 V HA -0.050 4.069 4.120 -0.000 0.000 0.239 296 V C 1.363 177.421 176.094 -0.060 0.000 1.077 296 V CA 0.963 63.264 62.300 0.001 0.000 1.103 296 V CB -0.268 31.517 31.823 -0.064 0.000 0.802 296 V HN 0.158 nan 8.190 nan 0.000 0.482 297 Y N 0.636 121.045 120.300 0.182 0.000 2.396 297 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 297 Y C 2.539 178.535 175.900 0.161 0.000 1.128 297 Y CA 0.722 58.935 58.100 0.188 0.000 1.194 297 Y CB 0.016 38.608 38.460 0.220 0.000 1.124 297 Y HN 0.192 nan 8.280 nan 0.000 0.543 298 E N 0.315 120.684 120.200 0.282 0.000 2.110 298 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 298 E C -0.825 175.890 176.600 0.192 0.000 0.988 298 E CA 1.091 57.604 56.400 0.188 0.000 0.804 298 E CB -1.185 28.595 29.700 0.133 0.000 0.745 298 E HN 0.367 nan 8.360 nan 0.000 0.458 299 P HA -0.238 nan 4.420 nan 0.000 0.216 299 P C 1.171 178.699 177.300 0.381 0.000 1.167 299 P CA 1.353 64.658 63.100 0.341 0.000 0.914 299 P CB -0.136 31.814 31.700 0.417 0.000 0.793 300 Y N -0.260 120.137 120.300 0.161 0.000 2.263 300 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 300 Y C 2.087 177.968 175.900 -0.032 0.000 1.130 300 Y CA 1.199 59.144 58.100 -0.258 0.000 1.179 300 Y CB -0.982 37.224 38.460 -0.423 0.000 0.998 300 Y HN -0.203 nan 8.280 nan 0.000 0.532 301 L N -0.674 120.572 121.223 0.039 0.000 2.079 301 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 301 L C 2.286 179.160 176.870 0.008 0.000 1.081 301 L CA 1.262 56.151 54.840 0.081 0.000 0.752 301 L CB -0.588 41.543 42.059 0.120 0.000 0.896 301 L HN 0.288 nan 8.230 nan 0.000 0.433 302 L N -1.102 120.117 121.223 -0.007 0.000 2.044 302 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 302 L C 2.650 179.463 176.870 -0.095 0.000 1.075 302 L CA 0.864 55.692 54.840 -0.019 0.000 0.747 302 L CB -0.409 41.670 42.059 0.034 0.000 0.903 302 L HN 0.209 nan 8.230 nan 0.000 0.435 303 Q N 0.484 120.207 119.800 -0.128 0.000 2.061 303 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 303 Q C 2.058 177.854 176.000 -0.340 0.000 0.984 303 Q CA 2.047 57.750 55.803 -0.167 0.000 0.846 303 Q CB -0.260 28.413 28.738 -0.109 0.000 0.902 303 Q HN 0.447 nan 8.270 nan 0.000 0.421 304 A N -0.992 121.461 122.820 -0.611 0.000 2.239 304 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 304 A C 1.381 178.594 177.584 -0.618 0.000 1.171 304 A CA 0.857 52.513 52.037 -0.634 0.000 0.768 304 A CB -0.806 17.745 19.000 -0.749 0.000 0.790 304 A HN 0.675 nan 8.150 nan 0.000 0.478 305 G N -2.182 106.371 108.800 -0.411 0.000 2.160 305 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 305 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 305 G C 0.352 175.025 174.900 -0.377 0.000 1.022 305 G CA 0.475 45.367 45.100 -0.347 0.000 0.741 305 G HN 0.480 nan 8.290 nan 0.000 0.508 306 F N -0.714 119.166 119.950 -0.115 0.000 2.582 306 F HA 0.498 5.024 4.527 -0.000 0.000 0.290 306 F C 1.554 177.317 175.800 -0.060 0.000 1.115 306 F CA 0.269 58.223 58.000 -0.077 0.000 1.445 306 F CB 0.347 39.298 39.000 -0.082 0.000 1.126 306 F HN 0.155 nan 8.300 nan 0.000 0.574 307 L N -0.672 120.614 121.223 0.105 0.000 2.309 307 L HA 0.847 5.186 4.340 -0.000 0.000 0.261 307 L C -0.829 176.051 176.870 0.017 0.000 1.021 307 L CA -1.080 53.790 54.840 0.050 0.000 0.823 307 L CB 2.243 44.328 42.059 0.044 0.000 1.366 307 L HN -0.180 nan 8.230 nan 0.000 0.423 308 A N 1.454 124.281 122.820 0.012 0.000 2.549 308 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 308 A C -1.347 176.239 177.584 0.003 0.000 1.061 308 A CA -0.663 51.376 52.037 0.004 0.000 0.690 308 A CB 1.877 20.879 19.000 0.003 0.000 1.287 308 A HN 0.706 nan 8.150 nan 0.000 0.402 309 R N 0.560 121.061 120.500 0.002 0.000 2.460 309 R HA 0.693 5.033 4.340 -0.000 0.000 0.303 309 R C -0.257 176.041 176.300 -0.002 0.000 0.968 309 R CA -0.149 55.950 56.100 -0.001 0.000 0.889 309 R CB 1.951 32.253 30.300 0.002 0.000 1.123 309 R HN 0.910 nan 8.270 nan 0.000 0.455 310 T N -1.061 113.490 114.554 -0.005 0.000 2.887 310 T HA 0.377 4.727 4.350 -0.000 0.000 0.292 310 T C -2.119 172.577 174.700 -0.006 0.000 1.087 310 T CA -1.937 60.160 62.100 -0.004 0.000 1.009 310 T CB 2.068 70.934 68.868 -0.003 0.000 1.203 310 T HN 0.166 nan 8.240 nan 0.000 0.518 311 P HA 0.034 nan 4.420 nan 0.000 0.218 311 P C 1.276 178.572 177.300 -0.008 0.000 1.148 311 P CA 0.876 63.973 63.100 -0.005 0.000 0.822 311 P CB 0.081 31.779 31.700 -0.003 0.000 0.784 312 R N -1.340 119.155 120.500 -0.008 0.000 2.276 312 R HA 0.310 4.650 4.340 -0.000 0.000 0.203 312 R C 1.140 177.427 176.300 -0.023 0.000 1.017 312 R CA 0.645 56.739 56.100 -0.011 0.000 1.010 312 R CB -0.207 30.090 30.300 -0.005 0.000 0.900 312 R HN 0.236 nan 8.270 nan 0.000 0.469 313 G N 0.312 109.096 108.800 -0.025 0.000 2.315 313 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.296 313 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.296 313 G C -1.542 173.335 174.900 -0.038 0.000 1.289 313 G CA -1.189 43.886 45.100 -0.042 0.000 0.996 313 G HN 0.014 nan 8.290 nan 0.000 0.487 314 R N -0.392 120.074 120.500 -0.057 0.000 2.490 314 R HA 0.719 5.059 4.340 -0.000 0.000 0.278 314 R C 0.617 176.894 176.300 -0.038 0.000 1.069 314 R CA 0.136 56.209 56.100 -0.044 0.000 1.080 314 R CB 0.696 30.963 30.300 -0.055 0.000 1.030 314 R HN 0.858 nan 8.270 nan 0.000 0.491 315 I N -2.212 118.350 120.570 -0.014 0.000 2.865 315 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 315 I C -0.778 175.349 176.117 0.016 0.000 1.140 315 I CA -1.429 59.876 61.300 0.008 0.000 1.021 315 I CB 2.159 40.175 38.000 0.026 0.000 1.233 315 I HN 0.119 nan 8.210 nan 0.000 0.427 316 V N 2.494 122.424 119.914 0.027 0.000 2.743 316 V HA 0.476 4.596 4.120 -0.000 0.000 0.301 316 V C 0.796 176.958 176.094 0.113 0.000 1.057 316 V CA -0.001 62.311 62.300 0.020 0.000 1.006 316 V CB 1.736 33.484 31.823 -0.125 0.000 1.024 316 V HN 1.012 nan 8.190 nan 0.000 0.473 317 T N -0.438 114.189 114.554 0.121 0.000 2.923 317 T HA 0.330 4.680 4.350 -0.000 0.000 0.281 317 T C 0.925 175.779 174.700 0.256 0.000 0.995 317 T CA -0.133 62.052 62.100 0.142 0.000 0.985 317 T CB 1.382 70.285 68.868 0.059 0.000 1.114 317 T HN 0.747 nan 8.240 nan 0.000 0.548 318 E N 0.156 120.468 120.200 0.186 0.000 2.150 318 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 318 E C 2.025 178.755 176.600 0.217 0.000 0.985 318 E CA 0.999 57.522 56.400 0.205 0.000 0.814 318 E CB -0.094 29.652 29.700 0.077 0.000 0.752 318 E HN 0.721 nan 8.360 nan 0.000 0.466 319 K N 0.096 120.576 120.400 0.134 0.000 2.097 319 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 319 K C 1.963 178.735 176.600 0.287 0.000 1.049 319 K CA 1.200 57.558 56.287 0.118 0.000 0.933 319 K CB -0.162 32.290 32.500 -0.079 0.000 0.717 319 K HN 0.180 nan 8.250 nan 0.000 0.442 320 A N 0.192 123.210 122.820 0.330 0.000 1.898 320 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 320 A C 1.870 179.583 177.584 0.214 0.000 1.181 320 A CA 1.064 53.318 52.037 0.360 0.000 0.620 320 A CB -0.778 18.336 19.000 0.189 0.000 0.819 320 A HN 0.410 nan 8.150 nan 0.000 0.442 321 Y N 0.490 120.883 120.300 0.154 0.000 2.128 321 Y HA -0.229 4.320 4.550 -0.000 0.000 0.284 321 Y C 2.516 178.538 175.900 0.204 0.000 1.154 321 Y CA 2.177 60.369 58.100 0.153 0.000 1.149 321 Y CB -0.119 38.404 38.460 0.105 0.000 0.976 321 Y HN 0.237 nan 8.280 nan 0.000 0.505 322 K N -1.208 119.396 120.400 0.339 0.000 2.057 322 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 322 K C 1.930 178.670 176.600 0.233 0.000 1.050 322 K CA 1.644 58.076 56.287 0.241 0.000 0.935 322 K CB -0.411 32.201 32.500 0.187 0.000 0.715 322 K HN 0.352 nan 8.250 nan 0.000 0.439 323 H N 1.221 120.407 119.070 0.194 0.000 2.353 323 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 323 H C 1.464 176.869 175.328 0.129 0.000 1.090 323 H CA 1.427 57.581 56.048 0.175 0.000 1.327 323 H CB -0.094 29.831 29.762 0.272 0.000 1.383 323 H HN 0.039 nan 8.280 nan 0.000 0.508 324 L N -0.226 121.016 121.223 0.032 0.000 2.591 324 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 324 L C 0.250 177.140 176.870 0.032 0.000 1.133 324 L CA 0.201 55.043 54.840 0.003 0.000 0.880 324 L CB 0.048 42.239 42.059 0.220 0.000 1.033 324 L HN 0.160 nan 8.230 nan 0.000 0.450 325 K N -0.867 119.567 120.400 0.056 0.000 3.167 325 K HA -0.202 4.118 4.320 -0.000 0.000 0.272 325 K C -1.019 175.553 176.600 -0.046 0.000 1.137 325 K CA 0.707 56.989 56.287 -0.009 0.000 0.800 325 K CB -2.379 30.058 32.500 -0.104 0.000 1.253 325 K HN 0.191 nan 8.250 nan 0.000 0.497 326 Y N 0.594 120.953 120.300 0.098 0.000 2.387 326 Y HA 0.259 4.809 4.550 -0.000 0.000 0.336 326 Y C 0.982 176.993 175.900 0.186 0.000 1.067 326 Y CA -1.053 57.141 58.100 0.156 0.000 1.114 326 Y CB 1.285 39.890 38.460 0.241 0.000 1.208 326 Y HN 0.119 nan 8.280 nan 0.000 0.458 327 E N 2.253 122.610 120.200 0.261 0.000 2.415 327 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 327 E C -0.989 175.653 176.600 0.069 0.000 0.995 327 E CA -0.293 56.186 56.400 0.133 0.000 0.915 327 E CB 0.640 30.387 29.700 0.078 0.000 0.951 327 E HN 0.444 nan 8.360 nan 0.000 0.449 328 V N 7.515 127.400 119.914 -0.048 0.000 2.421 328 V HA 0.060 4.180 4.120 -0.000 0.000 0.271 328 V C -1.607 174.331 176.094 -0.260 0.000 1.031 328 V CA -1.039 61.087 62.300 -0.291 0.000 1.032 328 V CB 0.047 31.768 31.823 -0.170 0.000 1.009 328 V HN 0.805 nan 8.190 nan 0.000 0.477 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 329 P CB 0.000 31.584 31.700 -0.193 0.000 0.726