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 3hf2_1_A DATA FIRST_RESID 5 DATA SEQUENCE MPQPKTFGEL KNLPLLNTDK PVQALMKIAD ELGEIFKFEA PGRVTRYLSS DATA SEQUENCE QRLIKEACDE SRFDKNLSQA LKFVRDFAGD GLFTSWTHEK NWKKAHNILL DATA SEQUENCE PSFSQQAMKG YHAMMVDIAV QLVQKWERLN ADEHIEVPED MTRLTLDTIG DATA SEQUENCE LCGFNYRFNS FYRDQPHXXX XSMVRALDEA MXXXXXXXXX XXXXXENKRQ DATA SEQUENCE FQEDIKVMND LVDKIIADRX XXXXQSDDLL THMLNGKDPE TGEPLDDENI DATA SEQUENCE RYQIITFLIA GHETTSGLLS FALYFLVKNP HVLQKAAEEA ARVLVDPVPS DATA SEQUENCE YKQVKQLKYV GMVLNEALRL WPTAPAFSLY AKEDTVLGGE YPLEKGDELM DATA SEQUENCE VLIPQLHRDK TIWGDDVEEF RPERFENPSA IPQHAFKPFG NGQRACPGQQ DATA SEQUENCE FALHEATLVL GMMLKHFDFE DHTNYELDIK ETLTLKPEGF VVKAKSKKIP DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.360 176.300 0.100 0.000 1.140 5 M CA 0.000 55.382 55.300 0.137 0.000 0.988 5 M CB 0.000 32.645 32.600 0.076 0.000 1.302 6 P HA 0.098 nan 4.420 nan 0.000 0.267 6 P C -1.800 175.580 177.300 0.133 0.000 1.195 6 P CA 0.241 63.400 63.100 0.098 0.000 0.773 6 P CB 0.408 32.170 31.700 0.104 0.000 0.837 7 Q N 2.024 121.871 119.800 0.079 0.000 2.327 7 Q HA 0.344 5.152 4.340 0.779 0.000 0.265 7 Q C -2.774 173.217 176.000 -0.015 0.000 0.993 7 Q CA -1.734 54.121 55.803 0.087 0.000 0.885 7 Q CB 1.849 30.630 28.738 0.072 0.000 1.379 7 Q HN 0.226 nan 8.270 nan 0.000 0.408 8 P HA 0.063 nan 4.420 nan 0.000 0.277 8 P C -1.093 176.166 177.300 -0.068 0.000 1.276 8 P CA -0.339 62.690 63.100 -0.119 0.000 0.788 8 P CB 0.414 32.012 31.700 -0.170 0.000 1.114 9 K N -0.332 120.029 120.400 -0.065 0.000 2.561 9 K HA 0.107 4.894 4.320 0.779 0.000 0.280 9 K C 0.093 176.666 176.600 -0.046 0.000 0.975 9 K CA 0.044 56.279 56.287 -0.087 0.000 1.024 9 K CB -0.633 31.785 32.500 -0.136 0.000 0.883 9 K HN 0.568 nan 8.250 nan 0.000 0.496 10 T N -0.616 113.873 114.554 -0.109 0.000 2.952 10 T HA 0.507 5.324 4.350 0.779 0.000 0.286 10 T C -0.340 174.269 174.700 -0.153 0.000 1.024 10 T CA -0.887 61.205 62.100 -0.014 0.000 1.029 10 T CB 0.558 69.413 68.868 -0.023 0.000 1.094 10 T HN 0.484 nan 8.240 nan 0.000 0.515 11 F N 1.074 120.990 119.950 -0.057 0.000 2.597 11 F HA 0.576 5.570 4.527 0.779 0.000 0.336 11 F C 1.453 177.236 175.800 -0.028 0.000 1.432 11 F CA -0.095 57.883 58.000 -0.037 0.000 1.120 11 F CB 0.280 39.261 39.000 -0.031 0.000 1.253 11 F HN 1.287 nan 8.300 nan 0.000 0.546 12 G N 1.648 110.490 108.800 0.071 0.000 2.550 12 G HA2 -0.348 4.080 3.960 0.779 0.000 0.277 12 G HA3 -0.348 4.080 3.960 0.779 0.000 0.277 12 G C 1.166 176.098 174.900 0.053 0.000 1.190 12 G CA 0.446 45.575 45.100 0.048 0.000 0.971 12 G HN 0.530 nan 8.290 nan 0.000 0.559 13 E N 0.783 121.011 120.200 0.047 0.000 2.502 13 E HA 0.212 5.030 4.350 0.779 0.000 0.194 13 E C 2.316 178.940 176.600 0.040 0.000 1.062 13 E CA 0.565 56.987 56.400 0.036 0.000 0.867 13 E CB -0.020 29.696 29.700 0.027 0.000 0.888 13 E HN 0.523 nan 8.360 nan 0.000 0.510 14 L N 0.798 122.057 121.223 0.060 0.000 2.552 14 L HA 0.031 4.838 4.340 0.779 0.000 0.227 14 L C 0.841 177.731 176.870 0.033 0.000 1.146 14 L CA 0.325 55.192 54.840 0.045 0.000 0.858 14 L CB -0.549 41.535 42.059 0.042 0.000 0.969 14 L HN 0.087 nan 8.230 nan 0.000 0.451 15 K N 0.112 120.541 120.400 0.049 0.000 1.673 15 K HA -0.373 4.415 4.320 0.779 0.000 0.127 15 K C 0.821 177.428 176.600 0.011 0.000 1.035 15 K CA 2.405 58.700 56.287 0.012 0.000 0.314 15 K CB -0.905 31.573 32.500 -0.037 0.000 0.670 15 K HN 0.227 nan 8.250 nan 0.000 0.842 16 N N 0.389 118.965 118.700 -0.207 0.000 2.299 16 N HA 0.111 5.318 4.740 0.779 0.000 0.187 16 N C 1.267 176.577 175.510 -0.333 0.000 1.099 16 N CA 0.210 53.017 53.050 -0.406 0.000 0.867 16 N CB 0.142 37.934 38.487 -1.159 0.000 0.974 16 N HN 0.221 nan 8.380 nan 0.000 0.477 17 L N 2.138 123.268 121.223 -0.154 0.000 2.021 17 L HA -0.107 4.701 4.340 0.779 0.000 0.215 17 L C -1.048 175.775 176.870 -0.078 0.000 1.074 17 L CA 2.137 57.002 54.840 0.041 0.000 0.760 17 L CB -1.010 41.075 42.059 0.042 0.000 0.889 17 L HN 0.063 nan 8.230 nan 0.000 0.433 18 P HA -0.150 nan 4.420 nan 0.000 0.223 18 P C 1.920 178.945 177.300 -0.458 0.000 1.144 18 P CA 1.091 63.843 63.100 -0.581 0.000 0.783 18 P CB -0.134 30.845 31.700 -1.202 0.000 0.771 19 L N -1.673 119.379 121.223 -0.286 0.000 2.187 19 L HA -0.159 4.648 4.340 0.779 0.000 0.213 19 L C 1.920 178.822 176.870 0.054 0.000 1.100 19 L CA 1.305 56.149 54.840 0.006 0.000 0.765 19 L CB -0.708 41.470 42.059 0.198 0.000 0.904 19 L HN 0.059 nan 8.230 nan 0.000 0.437 20 L N -0.965 120.301 121.223 0.072 0.000 2.640 20 L HA 0.077 4.884 4.340 0.779 0.000 0.230 20 L C 0.823 177.697 176.870 0.007 0.000 1.123 20 L CA -0.203 54.666 54.840 0.048 0.000 0.900 20 L CB -0.242 41.855 42.059 0.065 0.000 1.146 20 L HN 0.146 nan 8.230 nan 0.000 0.484 21 N N 1.497 120.178 118.700 -0.031 0.000 3.193 21 N HA 0.001 5.208 4.740 0.779 0.000 0.312 21 N C -0.373 175.121 175.510 -0.027 0.000 1.261 21 N CA 0.344 53.370 53.050 -0.040 0.000 1.208 21 N CB -0.079 38.360 38.487 -0.080 0.000 1.471 21 N HN 0.076 nan 8.380 nan 0.000 0.548 22 T N -1.040 113.508 114.554 -0.010 0.000 2.889 22 T HA 0.209 5.026 4.350 0.779 0.000 0.315 22 T C 0.210 174.909 174.700 -0.002 0.000 1.291 22 T CA -0.699 61.399 62.100 -0.004 0.000 1.028 22 T CB 0.840 69.710 68.868 0.002 0.000 1.235 22 T HN 0.038 nan 8.240 nan 0.000 0.491 23 D N 1.869 122.267 120.400 -0.004 0.000 2.218 23 D HA 0.025 5.132 4.640 0.779 0.000 0.204 23 D C 0.433 176.731 176.300 -0.003 0.000 0.976 23 D CA 1.206 55.203 54.000 -0.004 0.000 0.853 23 D CB 0.246 41.040 40.800 -0.010 0.000 0.939 23 D HN 0.483 nan 8.370 nan 0.000 0.481 24 K N 0.591 120.990 120.400 -0.003 0.000 2.800 24 K HA 0.166 4.953 4.320 0.779 0.000 0.185 24 K C -1.928 174.677 176.600 0.008 0.000 1.082 24 K CA -1.142 55.144 56.287 -0.001 0.000 0.978 24 K CB 2.224 34.718 32.500 -0.011 0.000 1.364 24 K HN -0.045 nan 8.250 nan 0.000 0.592 25 P HA -0.117 nan 4.420 nan 0.000 0.216 25 P C 1.389 178.685 177.300 -0.006 0.000 1.153 25 P CA 0.758 63.857 63.100 -0.001 0.000 0.844 25 P CB 0.284 31.981 31.700 -0.005 0.000 0.787 26 V N 0.610 120.534 119.914 0.017 0.000 2.343 26 V HA -0.248 4.340 4.120 0.779 0.000 0.247 26 V C 2.806 178.935 176.094 0.058 0.000 1.051 26 V CA 1.926 64.246 62.300 0.034 0.000 1.036 26 V CB -1.465 30.400 31.823 0.071 0.000 0.654 26 V HN 0.117 nan 8.190 nan 0.000 0.451 27 Q N -0.220 119.627 119.800 0.078 0.000 2.124 27 Q HA -0.142 4.665 4.340 0.779 0.000 0.202 27 Q C 2.426 178.460 176.000 0.056 0.000 0.977 27 Q CA 1.700 57.564 55.803 0.101 0.000 0.850 27 Q CB -0.446 28.342 28.738 0.084 0.000 0.901 27 Q HN 0.679 nan 8.270 nan 0.000 0.429 28 A N 0.855 123.691 122.820 0.026 0.000 1.883 28 A HA -0.189 4.598 4.320 0.779 0.000 0.217 28 A C 2.058 179.635 177.584 -0.012 0.000 1.186 28 A CA 1.261 53.304 52.037 0.010 0.000 0.624 28 A CB -0.742 18.265 19.000 0.012 0.000 0.822 28 A HN 0.310 nan 8.150 nan 0.000 0.444 29 L N -1.321 119.885 121.223 -0.028 0.000 2.083 29 L HA -0.209 4.598 4.340 0.779 0.000 0.209 29 L C 2.851 179.733 176.870 0.020 0.000 1.083 29 L CA 1.480 56.291 54.840 -0.048 0.000 0.752 29 L CB -0.447 41.492 42.059 -0.201 0.000 0.899 29 L HN 0.418 nan 8.230 nan 0.000 0.433 30 M N -0.614 119.004 119.600 0.029 0.000 2.117 30 M HA -0.228 4.719 4.480 0.779 0.000 0.262 30 M C 2.250 178.564 176.300 0.022 0.000 1.065 30 M CA 1.824 57.149 55.300 0.043 0.000 1.114 30 M CB -0.261 32.377 32.600 0.062 0.000 1.361 30 M HN 0.103 nan 8.290 nan 0.000 0.408 31 K N 0.264 120.668 120.400 0.008 0.000 2.097 31 K HA -0.051 4.736 4.320 0.779 0.000 0.205 31 K C 1.767 178.322 176.600 -0.074 0.000 1.050 31 K CA 1.126 57.404 56.287 -0.015 0.000 0.938 31 K CB -0.214 32.285 32.500 -0.003 0.000 0.718 31 K HN 0.305 nan 8.250 nan 0.000 0.442 32 I N 1.338 121.825 120.570 -0.139 0.000 2.179 32 I HA -0.286 4.351 4.170 0.779 0.000 0.242 32 I C 2.535 178.449 176.117 -0.339 0.000 1.088 32 I CA 1.173 62.273 61.300 -0.334 0.000 1.357 32 I CB -0.390 37.252 38.000 -0.597 0.000 1.051 32 I HN 0.133 nan 8.210 nan 0.000 0.409 33 A N 0.362 123.121 122.820 -0.102 0.000 1.940 33 A HA -0.264 4.523 4.320 0.779 0.000 0.219 33 A C 1.973 179.579 177.584 0.035 0.000 1.176 33 A CA 2.151 54.257 52.037 0.115 0.000 0.631 33 A CB -0.639 18.507 19.000 0.243 0.000 0.814 33 A HN 0.365 nan 8.150 nan 0.000 0.446 34 D N -0.085 120.316 120.400 0.002 0.000 2.144 34 D HA -0.169 4.938 4.640 0.779 0.000 0.199 34 D C 2.064 178.357 176.300 -0.013 0.000 0.984 34 D CA 1.671 55.672 54.000 0.002 0.000 0.834 34 D CB -0.335 40.465 40.800 0.000 0.000 0.955 34 D HN 0.873 nan 8.370 nan 0.000 0.465 35 E N 0.110 120.282 120.200 -0.047 0.000 2.216 35 E HA -0.037 4.780 4.350 0.779 0.000 0.192 35 E C 1.977 178.548 176.600 -0.047 0.000 0.988 35 E CA 0.502 56.871 56.400 -0.051 0.000 0.834 35 E CB -0.175 29.482 29.700 -0.072 0.000 0.772 35 E HN 0.264 nan 8.360 nan 0.000 0.479 36 L N 0.116 121.300 121.223 -0.064 0.000 2.638 36 L HA 0.332 5.139 4.340 0.779 0.000 0.232 36 L C 1.139 178.045 176.870 0.058 0.000 1.099 36 L CA 0.184 55.008 54.840 -0.026 0.000 0.883 36 L CB 0.362 42.360 42.059 -0.103 0.000 1.136 36 L HN 0.369 nan 8.230 nan 0.000 0.492 37 G N 1.745 110.588 108.800 0.073 0.000 2.545 37 G HA2 -0.283 4.145 3.960 0.779 0.000 0.216 37 G HA3 -0.283 4.145 3.960 0.779 0.000 0.216 37 G C 0.534 175.511 174.900 0.128 0.000 1.314 37 G CA 0.139 45.293 45.100 0.091 0.000 0.906 37 G HN 0.436 nan 8.290 nan 0.000 0.563 38 E N -0.567 119.689 120.200 0.093 0.000 2.338 38 E HA 0.164 4.981 4.350 0.779 0.000 0.197 38 E C 1.237 177.849 176.600 0.020 0.000 1.007 38 E CA 1.288 57.726 56.400 0.063 0.000 0.849 38 E CB 0.659 30.393 29.700 0.057 0.000 0.774 38 E HN 0.907 nan 8.360 nan 0.000 0.506 39 I N 0.257 120.839 120.570 0.021 0.000 2.722 39 I HA 0.399 5.036 4.170 0.779 0.000 0.292 39 I C -1.718 174.435 176.117 0.060 0.000 1.267 39 I CA -1.281 59.961 61.300 -0.096 0.000 1.036 39 I CB 1.468 39.259 38.000 -0.348 0.000 1.281 39 I HN 0.056 nan 8.210 nan 0.000 0.423 40 F N 4.751 124.681 119.950 -0.033 0.000 2.626 40 F HA 0.634 5.627 4.527 0.778 0.000 0.311 40 F C -1.237 174.608 175.800 0.075 0.000 1.088 40 F CA -1.073 56.935 58.000 0.013 0.000 0.949 40 F CB 1.148 40.179 39.000 0.051 0.000 1.322 40 F HN 0.321 nan 8.300 nan 0.000 0.461 41 K N 1.718 122.279 120.400 0.270 0.000 2.205 41 K HA 0.517 5.305 4.320 0.779 0.000 0.279 41 K C -2.048 174.784 176.600 0.387 0.000 1.027 41 K CA -0.475 55.935 56.287 0.205 0.000 0.932 41 K CB 0.914 33.490 32.500 0.128 0.000 1.032 41 K HN 0.701 nan 8.250 nan 0.000 0.466 42 F N 3.549 123.614 119.950 0.191 0.000 2.539 42 F HA 0.321 5.315 4.527 0.780 0.000 0.328 42 F C -1.070 174.818 175.800 0.146 0.000 1.148 42 F CA -0.500 57.650 58.000 0.250 0.000 0.940 42 F CB 1.418 40.660 39.000 0.403 0.000 1.194 42 F HN 0.561 nan 8.300 nan 0.000 0.438 43 E N 4.407 124.561 120.200 -0.077 0.000 2.195 43 E HA 0.790 5.607 4.350 0.779 0.000 0.271 43 E C -1.098 175.480 176.600 -0.037 0.000 0.923 43 E CA -1.176 55.234 56.400 0.016 0.000 0.790 43 E CB 2.102 31.793 29.700 -0.014 0.000 1.155 43 E HN 0.658 nan 8.360 nan 0.000 0.402 44 A N 2.826 125.709 122.820 0.106 0.000 2.479 44 A HA 0.672 5.459 4.320 0.779 0.000 0.296 44 A C -2.588 175.037 177.584 0.067 0.000 1.121 44 A CA -1.774 50.326 52.037 0.104 0.000 0.743 44 A CB 1.008 20.129 19.000 0.201 0.000 1.323 44 A HN 0.394 nan 8.150 nan 0.000 0.415 45 P HA 0.229 nan 4.420 nan 0.000 0.263 45 P C 0.883 178.209 177.300 0.045 0.000 1.195 45 P CA 1.819 64.944 63.100 0.041 0.000 0.762 45 P CB 0.620 32.342 31.700 0.036 0.000 0.799 46 G N 2.575 111.397 108.800 0.036 0.000 2.184 46 G HA2 -0.244 4.183 3.960 0.779 0.000 0.264 46 G HA3 -0.244 4.183 3.960 0.779 0.000 0.264 46 G C 0.125 175.045 174.900 0.032 0.000 0.975 46 G CA 0.381 45.499 45.100 0.030 0.000 0.642 46 G HN 0.925 nan 8.290 nan 0.000 0.536 47 R N -1.840 118.690 120.500 0.050 0.000 2.710 47 R HA 0.812 5.619 4.340 0.779 0.000 0.270 47 R C -1.810 174.541 176.300 0.084 0.000 1.021 47 R CA -0.578 55.555 56.100 0.056 0.000 0.889 47 R CB 2.015 32.345 30.300 0.051 0.000 1.243 47 R HN 0.817 nan 8.270 nan 0.000 0.464 48 V N 0.464 120.421 119.914 0.072 0.000 2.876 48 V HA 0.767 5.354 4.120 0.779 0.000 0.312 48 V C -1.387 174.742 176.094 0.058 0.000 1.085 48 V CA -0.169 62.186 62.300 0.091 0.000 0.945 48 V CB 2.378 34.240 31.823 0.065 0.000 1.017 48 V HN 1.023 nan 8.190 nan 0.000 0.428 49 T N 5.128 119.722 114.554 0.067 0.000 2.868 49 T HA 0.659 5.476 4.350 0.779 0.000 0.306 49 T C -1.323 173.312 174.700 -0.109 0.000 1.224 49 T CA -0.701 61.353 62.100 -0.076 0.000 1.012 49 T CB 1.635 70.381 68.868 -0.203 0.000 1.221 49 T HN 0.813 nan 8.240 nan 0.000 0.499 50 R N 2.000 122.350 120.500 -0.250 0.000 2.343 50 R HA 0.497 5.304 4.340 0.779 0.000 0.320 50 R C -1.321 174.664 176.300 -0.524 0.000 0.956 50 R CA -0.607 55.319 56.100 -0.290 0.000 0.836 50 R CB 1.017 31.186 30.300 -0.218 0.000 1.151 50 R HN 0.505 nan 8.270 nan 0.000 0.450 51 Y N 2.964 122.876 120.300 -0.648 0.000 2.336 51 Y HA 0.230 5.247 4.550 0.778 0.000 0.335 51 Y C -0.144 175.420 175.900 -0.560 0.000 1.046 51 Y CA -0.452 57.201 58.100 -0.745 0.000 1.198 51 Y CB 0.767 38.492 38.460 -1.226 0.000 1.182 51 Y HN 0.267 nan 8.280 nan 0.000 0.502 52 L N 2.368 123.418 121.223 -0.288 0.000 2.307 52 L HA 0.399 5.206 4.340 0.779 0.000 0.284 52 L C 0.597 177.388 176.870 -0.132 0.000 1.023 52 L CA 0.401 55.111 54.840 -0.217 0.000 0.810 52 L CB 1.890 43.784 42.059 -0.274 0.000 1.231 52 L HN 0.661 nan 8.230 nan 0.000 0.423 53 S N -0.984 114.680 115.700 -0.061 0.000 2.628 53 S HA 0.128 5.065 4.470 0.779 0.000 0.246 53 S C 0.373 174.979 174.600 0.010 0.000 1.062 53 S CA -0.155 58.037 58.200 -0.014 0.000 1.028 53 S CB 0.529 63.755 63.200 0.044 0.000 0.985 53 S HN 0.677 nan 8.310 nan 0.000 0.551 54 S N 1.326 117.032 115.700 0.010 0.000 2.565 54 S HA 0.398 5.336 4.470 0.779 0.000 0.290 54 S C 0.757 175.383 174.600 0.042 0.000 1.150 54 S CA -0.599 57.626 58.200 0.042 0.000 1.058 54 S CB 1.443 64.670 63.200 0.045 0.000 1.032 54 S HN 0.096 nan 8.310 nan 0.000 0.510 55 Q N 1.584 121.429 119.800 0.076 0.000 2.152 55 Q HA -0.226 4.582 4.340 0.779 0.000 0.206 55 Q C 2.116 178.148 176.000 0.054 0.000 0.985 55 Q CA 1.680 57.533 55.803 0.084 0.000 0.863 55 Q CB -0.317 28.475 28.738 0.090 0.000 0.904 55 Q HN 0.887 nan 8.270 nan 0.000 0.422 56 R N -0.075 120.450 120.500 0.043 0.000 2.083 56 R HA -0.141 4.666 4.340 0.779 0.000 0.237 56 R C 2.423 178.737 176.300 0.024 0.000 1.137 56 R CA 1.525 57.648 56.100 0.037 0.000 0.951 56 R CB -0.280 30.044 30.300 0.040 0.000 0.851 56 R HN 0.342 nan 8.270 nan 0.000 0.434 57 L N 0.079 121.307 121.223 0.008 0.000 2.127 57 L HA -0.036 4.771 4.340 0.779 0.000 0.203 57 L C 2.510 179.322 176.870 -0.097 0.000 1.080 57 L CA 0.578 55.401 54.840 -0.029 0.000 0.768 57 L CB -0.239 41.800 42.059 -0.032 0.000 0.924 57 L HN 0.177 nan 8.230 nan 0.000 0.444 58 I N 0.456 120.973 120.570 -0.088 0.000 2.264 58 I HA -0.350 4.287 4.170 0.779 0.000 0.248 58 I C 2.703 178.747 176.117 -0.121 0.000 1.111 58 I CA 1.466 62.693 61.300 -0.122 0.000 1.382 58 I CB -0.313 37.641 38.000 -0.076 0.000 1.060 58 I HN 0.266 nan 8.210 nan 0.000 0.418 59 K N 1.242 121.607 120.400 -0.058 0.000 2.097 59 K HA -0.230 4.557 4.320 0.779 0.000 0.206 59 K C 1.879 178.393 176.600 -0.144 0.000 1.049 59 K CA 1.662 57.886 56.287 -0.105 0.000 0.933 59 K CB -0.078 32.472 32.500 0.084 0.000 0.717 59 K HN 0.371 nan 8.250 nan 0.000 0.442 60 E N 0.179 120.337 120.200 -0.070 0.000 2.051 60 E HA -0.172 4.645 4.350 0.779 0.000 0.192 60 E C 2.063 178.624 176.600 -0.064 0.000 0.991 60 E CA 1.016 57.410 56.400 -0.011 0.000 0.799 60 E CB -0.182 29.542 29.700 0.040 0.000 0.748 60 E HN 0.484 nan 8.360 nan 0.000 0.449 61 A N 0.753 123.362 122.820 -0.352 0.000 1.997 61 A HA -0.231 4.557 4.320 0.779 0.000 0.221 61 A C 2.239 179.653 177.584 -0.282 0.000 1.172 61 A CA 1.310 52.911 52.037 -0.727 0.000 0.645 61 A CB -0.805 17.810 19.000 -0.642 0.000 0.813 61 A HN 0.381 nan 8.150 nan 0.000 0.454 62 C N 0.383 119.562 119.300 -0.201 0.000 2.539 62 C HA 0.079 5.007 4.460 0.779 0.000 0.271 62 C C 0.859 175.792 174.990 -0.095 0.000 1.412 62 C CA -0.309 58.605 59.018 -0.173 0.000 1.729 62 C CB -1.575 25.926 27.740 -0.398 0.000 1.739 62 C HN 0.548 nan 8.230 nan 0.000 0.570 63 D N 1.365 121.778 120.400 0.021 0.000 2.359 63 D HA 0.021 5.128 4.640 0.779 0.000 0.250 63 D C 1.023 177.375 176.300 0.087 0.000 1.264 63 D CA 0.251 54.293 54.000 0.071 0.000 0.911 63 D CB 0.347 41.216 40.800 0.114 0.000 1.056 63 D HN 0.458 nan 8.370 nan 0.000 0.499 64 E N 1.315 121.535 120.200 0.034 0.000 2.333 64 E HA -0.151 4.666 4.350 0.779 0.000 0.198 64 E C 1.665 178.243 176.600 -0.036 0.000 1.007 64 E CA 0.756 57.155 56.400 -0.001 0.000 0.845 64 E CB 0.184 29.880 29.700 -0.006 0.000 0.766 64 E HN 0.525 nan 8.360 nan 0.000 0.507 65 S N 0.214 115.895 115.700 -0.032 0.000 2.496 65 S HA 0.003 4.940 4.470 0.779 0.000 0.224 65 S C 1.762 176.275 174.600 -0.145 0.000 0.996 65 S CA 0.185 58.346 58.200 -0.065 0.000 0.927 65 S CB 0.155 63.331 63.200 -0.040 0.000 0.774 65 S HN 0.166 nan 8.310 nan 0.000 0.524 66 R N -0.803 119.580 120.500 -0.196 0.000 2.221 66 R HA 0.417 5.224 4.340 0.779 0.000 0.195 66 R C -0.742 175.035 176.300 -0.872 0.000 0.956 66 R CA 0.307 56.097 56.100 -0.517 0.000 1.064 66 R CB 0.312 30.297 30.300 -0.525 0.000 1.049 66 R HN 0.386 nan 8.270 nan 0.000 0.534 67 F N -0.020 119.821 119.950 -0.182 0.000 2.578 67 F HA 0.352 5.347 4.527 0.780 0.000 0.311 67 F C -0.508 175.092 175.800 -0.332 0.000 1.094 67 F CA -1.378 56.456 58.000 -0.276 0.000 0.923 67 F CB 1.985 40.871 39.000 -0.190 0.000 1.230 67 F HN -0.243 nan 8.300 nan 0.000 0.450 68 D N 0.939 121.103 120.400 -0.394 0.000 2.477 68 D HA 0.256 5.364 4.640 0.779 0.000 0.234 68 D C -1.095 175.090 176.300 -0.192 0.000 1.048 68 D CA -0.869 52.922 54.000 -0.347 0.000 0.959 68 D CB 1.909 42.442 40.800 -0.445 0.000 1.408 68 D HN 0.492 nan 8.370 nan 0.000 0.496 69 K N 1.660 122.015 120.400 -0.075 0.000 2.472 69 K HA 0.043 4.830 4.320 0.779 0.000 0.280 69 K C -0.471 176.221 176.600 0.153 0.000 1.028 69 K CA -0.033 56.234 56.287 -0.034 0.000 1.045 69 K CB 0.190 32.569 32.500 -0.201 0.000 0.902 69 K HN 0.350 nan 8.250 nan 0.000 0.478 70 N N 3.763 122.534 118.700 0.118 0.000 2.456 70 N HA 0.243 5.450 4.740 0.779 0.000 0.296 70 N C -1.223 174.101 175.510 -0.310 0.000 1.102 70 N CA -0.645 52.470 53.050 0.108 0.000 0.924 70 N CB 0.804 39.414 38.487 0.204 0.000 1.186 70 N HN 0.486 nan 8.380 nan 0.000 0.492 71 L N 2.386 123.204 121.223 -0.676 0.000 2.283 71 L HA 0.281 5.088 4.340 0.779 0.000 0.287 71 L C 0.872 177.558 176.870 -0.307 0.000 1.073 71 L CA -0.680 53.787 54.840 -0.623 0.000 0.822 71 L CB 0.315 41.846 42.059 -0.879 0.000 1.186 71 L HN 0.646 nan 8.230 nan 0.000 0.436 72 S N 1.708 117.256 115.700 -0.253 0.000 2.598 72 S HA -0.027 4.910 4.470 0.779 0.000 0.256 72 S C 0.952 175.437 174.600 -0.192 0.000 1.350 72 S CA -0.361 57.731 58.200 -0.180 0.000 0.984 72 S CB 1.002 64.110 63.200 -0.154 0.000 0.930 72 S HN 0.612 nan 8.310 nan 0.000 0.577 73 Q N 1.048 120.750 119.800 -0.164 0.000 2.077 73 Q HA -0.080 4.728 4.340 0.779 0.000 0.206 73 Q C 2.492 178.363 176.000 -0.215 0.000 0.989 73 Q CA 2.467 58.132 55.803 -0.230 0.000 0.853 73 Q CB -1.384 27.286 28.738 -0.113 0.000 0.907 73 Q HN 0.905 nan 8.270 nan 0.000 0.418 74 A N 0.015 122.803 122.820 -0.053 0.000 1.859 74 A HA -0.205 4.582 4.320 0.779 0.000 0.217 74 A C 2.138 179.719 177.584 -0.006 0.000 1.198 74 A CA 1.697 53.766 52.037 0.054 0.000 0.629 74 A CB -0.979 18.054 19.000 0.054 0.000 0.830 74 A HN 0.428 nan 8.150 nan 0.000 0.446 75 L N -0.996 120.153 121.223 -0.124 0.000 2.131 75 L HA -0.209 4.598 4.340 0.779 0.000 0.210 75 L C 2.605 179.335 176.870 -0.233 0.000 1.092 75 L CA 1.664 56.379 54.840 -0.208 0.000 0.759 75 L CB -0.460 41.379 42.059 -0.367 0.000 0.903 75 L HN 0.422 nan 8.230 nan 0.000 0.435 76 K N -0.569 119.669 120.400 -0.270 0.000 2.103 76 K HA -0.178 4.609 4.320 0.779 0.000 0.207 76 K C 2.007 178.501 176.600 -0.178 0.000 1.048 76 K CA 1.423 57.542 56.287 -0.281 0.000 0.930 76 K CB -0.117 32.149 32.500 -0.390 0.000 0.716 76 K HN 0.097 nan 8.250 nan 0.000 0.444 77 F N 0.243 120.164 119.950 -0.048 0.000 2.187 77 F HA -0.113 4.881 4.527 0.778 0.000 0.295 77 F C 2.228 178.030 175.800 0.003 0.000 1.091 77 F CA 0.446 58.447 58.000 0.001 0.000 1.308 77 F CB -0.827 38.179 39.000 0.010 0.000 1.030 77 F HN -0.255 nan 8.300 nan 0.000 0.487 78 V N 0.269 120.221 119.914 0.063 0.000 2.469 78 V HA -0.298 4.289 4.120 0.779 0.000 0.251 78 V C 2.550 178.311 176.094 -0.555 0.000 1.064 78 V CA 1.910 63.999 62.300 -0.352 0.000 1.066 78 V CB -0.706 30.983 31.823 -0.223 0.000 0.667 78 V HN 0.240 nan 8.190 nan 0.000 0.461 79 R N 0.236 120.574 120.500 -0.271 0.000 2.159 79 R HA -0.198 4.610 4.340 0.779 0.000 0.237 79 R C 1.868 178.069 176.300 -0.164 0.000 1.131 79 R CA 1.735 57.684 56.100 -0.253 0.000 0.982 79 R CB -0.360 29.822 30.300 -0.198 0.000 0.868 79 R HN 0.552 nan 8.270 nan 0.000 0.453 80 D N -0.159 120.248 120.400 0.012 0.000 2.221 80 D HA -0.194 4.914 4.640 0.779 0.000 0.204 80 D C 1.357 177.784 176.300 0.212 0.000 0.982 80 D CA 1.524 55.645 54.000 0.201 0.000 0.857 80 D CB -0.054 41.041 40.800 0.492 0.000 0.934 80 D HN 0.518 nan 8.370 nan 0.000 0.475 81 F N -1.639 118.364 119.950 0.088 0.000 2.740 81 F HA 0.558 5.552 4.527 0.778 0.000 0.304 81 F C 1.828 177.674 175.800 0.076 0.000 1.098 81 F CA -0.258 57.772 58.000 0.050 0.000 1.258 81 F CB -0.112 38.856 39.000 -0.053 0.000 1.061 81 F HN -0.127 nan 8.300 nan 0.000 0.598 82 A N 0.998 123.615 122.820 -0.339 0.000 2.238 82 A HA 0.559 5.346 4.320 0.779 0.000 0.210 82 A C 1.901 179.190 177.584 -0.492 0.000 1.179 82 A CA 0.569 52.470 52.037 -0.227 0.000 0.827 82 A CB -1.331 17.515 19.000 -0.257 0.000 0.856 82 A HN 0.751 nan 8.150 nan 0.000 0.488 83 G N 1.361 109.707 108.800 -0.756 0.000 2.627 83 G HA2 -0.394 4.033 3.960 0.779 0.000 0.312 83 G HA3 -0.394 4.033 3.960 0.779 0.000 0.312 83 G C 0.202 174.712 174.900 -0.650 0.000 1.299 83 G CA 0.667 45.068 45.100 -1.164 0.000 0.989 83 G HN 0.936 nan 8.290 nan 0.000 0.547 84 D N 1.317 121.386 120.400 -0.551 0.000 2.722 84 D HA 0.460 5.567 4.640 0.779 0.000 0.239 84 D C 1.135 177.396 176.300 -0.065 0.000 1.249 84 D CA 0.683 54.576 54.000 -0.179 0.000 0.830 84 D CB -0.466 40.311 40.800 -0.037 0.000 1.025 84 D HN 0.812 nan 8.370 nan 0.000 0.486 85 G N 0.057 108.793 108.800 -0.105 0.000 2.750 85 G HA2 0.118 4.546 3.960 0.779 0.000 0.250 85 G HA3 0.118 4.546 3.960 0.779 0.000 0.250 85 G C 1.085 176.015 174.900 0.050 0.000 1.230 85 G CA -0.601 44.495 45.100 -0.007 0.000 0.883 85 G HN 0.283 nan 8.290 nan 0.000 0.573 86 L N -0.463 120.820 121.223 0.100 0.000 2.046 86 L HA -0.096 4.712 4.340 0.779 0.000 0.208 86 L C 2.552 179.585 176.870 0.271 0.000 1.077 86 L CA 1.121 56.109 54.840 0.245 0.000 0.747 86 L CB -0.378 41.828 42.059 0.246 0.000 0.896 86 L HN 0.558 nan 8.230 nan 0.000 0.432 87 F N 0.951 120.912 119.950 0.019 0.000 2.216 87 F HA -0.180 4.815 4.527 0.780 0.000 0.300 87 F C 2.200 177.921 175.800 -0.133 0.000 1.085 87 F CA 1.691 59.669 58.000 -0.037 0.000 1.326 87 F CB -0.128 38.847 39.000 -0.041 0.000 1.027 87 F HN 0.099 nan 8.300 nan 0.000 0.497 88 T N -2.392 112.072 114.554 -0.151 0.000 3.252 88 T HA 0.315 5.132 4.350 0.779 0.000 0.286 88 T C 0.254 174.735 174.700 -0.366 0.000 1.013 88 T CA 0.099 61.988 62.100 -0.352 0.000 0.914 88 T CB -0.763 67.935 68.868 -0.283 0.000 1.131 88 T HN 0.160 nan 8.240 nan 0.000 0.529 89 S N 0.018 115.560 115.700 -0.263 0.000 2.651 89 S HA 0.712 5.650 4.470 0.779 0.000 0.291 89 S C -0.632 173.726 174.600 -0.402 0.000 1.141 89 S CA -1.137 56.928 58.200 -0.225 0.000 1.027 89 S CB 0.683 63.905 63.200 0.036 0.000 1.043 89 S HN 0.487 nan 8.310 nan 0.000 0.530 90 W N 0.958 122.102 121.300 -0.260 0.000 2.202 90 W HA 0.333 5.461 4.660 0.780 0.000 0.332 90 W C 1.643 177.864 176.519 -0.496 0.000 1.263 90 W CA -0.434 56.640 57.345 -0.452 0.000 1.223 90 W CB 0.001 29.026 29.460 -0.725 0.000 1.128 90 W HN 0.740 nan 8.180 nan 0.000 0.573 91 T N 0.586 114.933 114.554 -0.345 0.000 2.737 91 T HA -0.287 4.530 4.350 0.779 0.000 0.269 91 T C 1.438 176.106 174.700 -0.053 0.000 1.040 91 T CA 1.979 63.800 62.100 -0.464 0.000 1.142 91 T CB -0.409 68.208 68.868 -0.417 0.000 0.861 91 T HN 0.563 nan 8.240 nan 0.000 0.456 92 H N 0.389 119.539 119.070 0.133 0.000 2.539 92 H HA 0.319 5.342 4.556 0.779 0.000 0.267 92 H C 0.267 175.688 175.328 0.156 0.000 0.982 92 H CA -0.068 56.060 56.048 0.134 0.000 1.146 92 H CB -0.059 29.748 29.762 0.076 0.000 1.382 92 H HN 0.377 nan 8.280 nan 0.000 0.577 93 E N 2.278 122.519 120.200 0.068 0.000 2.316 93 E HA 0.010 4.827 4.350 0.779 0.000 0.275 93 E C 0.981 177.701 176.600 0.201 0.000 1.029 93 E CA -0.292 56.210 56.400 0.170 0.000 0.871 93 E CB 1.840 31.630 29.700 0.151 0.000 1.022 93 E HN 0.277 nan 8.360 nan 0.000 0.418 94 K N 3.487 123.986 120.400 0.165 0.000 2.089 94 K HA -0.303 4.484 4.320 0.779 0.000 0.210 94 K C 1.079 177.755 176.600 0.127 0.000 1.048 94 K CA 2.072 58.441 56.287 0.138 0.000 0.926 94 K CB -0.028 32.533 32.500 0.102 0.000 0.714 94 K HN 0.470 nan 8.250 nan 0.000 0.448 95 N N -0.781 117.993 118.700 0.124 0.000 2.453 95 N HA -0.156 5.052 4.740 0.779 0.000 0.183 95 N C 1.245 176.816 175.510 0.102 0.000 1.041 95 N CA 0.759 53.869 53.050 0.099 0.000 0.900 95 N CB -0.100 38.445 38.487 0.098 0.000 0.961 95 N HN 0.360 nan 8.380 nan 0.000 0.443 96 W N 2.462 123.785 121.300 0.039 0.000 2.353 96 W HA -0.146 4.981 4.660 0.778 0.000 0.319 96 W C 2.338 178.903 176.519 0.078 0.000 1.207 96 W CA 1.355 58.719 57.345 0.033 0.000 1.291 96 W CB -0.262 29.188 29.460 -0.017 0.000 1.159 96 W HN -0.196 nan 8.180 nan 0.000 0.478 97 K N 0.973 121.323 120.400 -0.082 0.000 2.097 97 K HA -0.127 4.661 4.320 0.779 0.000 0.205 97 K C 2.036 178.493 176.600 -0.238 0.000 1.050 97 K CA 1.787 57.862 56.287 -0.353 0.000 0.938 97 K CB -0.489 32.062 32.500 0.085 0.000 0.718 97 K HN 0.071 nan 8.250 nan 0.000 0.442 98 K N -0.370 119.973 120.400 -0.095 0.000 2.001 98 K HA -0.141 4.647 4.320 0.779 0.000 0.214 98 K C 2.043 178.592 176.600 -0.086 0.000 1.050 98 K CA 1.669 57.924 56.287 -0.054 0.000 0.934 98 K CB -0.327 32.170 32.500 -0.005 0.000 0.718 98 K HN 0.255 nan 8.250 nan 0.000 0.443 99 A N 0.709 123.464 122.820 -0.109 0.000 1.929 99 A HA -0.196 4.591 4.320 0.779 0.000 0.216 99 A C 2.025 179.535 177.584 -0.123 0.000 1.176 99 A CA 1.379 53.370 52.037 -0.078 0.000 0.628 99 A CB -0.794 18.183 19.000 -0.038 0.000 0.816 99 A HN 0.461 nan 8.150 nan 0.000 0.444 100 H N 0.420 119.219 119.070 -0.452 0.000 2.319 100 H HA -0.151 4.872 4.556 0.779 0.000 0.299 100 H C 1.615 176.802 175.328 -0.235 0.000 1.092 100 H CA 2.001 57.757 56.048 -0.487 0.000 1.302 100 H CB -0.043 29.009 29.762 -1.183 0.000 1.373 100 H HN 0.400 nan 8.280 nan 0.000 0.497 101 N N 0.649 119.221 118.700 -0.214 0.000 2.188 101 N HA -0.079 5.128 4.740 0.779 0.000 0.184 101 N C 2.313 177.761 175.510 -0.103 0.000 1.018 101 N CA 0.960 53.918 53.050 -0.154 0.000 0.858 101 N CB -0.273 38.181 38.487 -0.055 0.000 0.989 101 N HN 0.433 nan 8.380 nan 0.000 0.426 102 I N 0.478 121.008 120.570 -0.065 0.000 2.315 102 I HA -0.164 4.474 4.170 0.779 0.000 0.248 102 I C 1.789 177.897 176.117 -0.014 0.000 1.117 102 I CA 0.816 62.107 61.300 -0.015 0.000 1.404 102 I CB -0.005 38.001 38.000 0.011 0.000 1.071 102 I HN 0.049 nan 8.210 nan 0.000 0.419 103 L N -0.771 120.438 121.223 -0.023 0.000 2.375 103 L HA -0.090 4.718 4.340 0.779 0.000 0.215 103 L C 2.283 179.155 176.870 0.004 0.000 1.108 103 L CA 0.045 54.890 54.840 0.009 0.000 0.830 103 L CB -0.202 41.967 42.059 0.184 0.000 0.959 103 L HN 0.183 nan 8.230 nan 0.000 0.457 104 L N 0.858 122.063 121.223 -0.031 0.000 2.010 104 L HA -0.198 4.610 4.340 0.779 0.000 0.219 104 L C -0.212 176.664 176.870 0.010 0.000 1.077 104 L CA 2.440 57.285 54.840 0.008 0.000 0.773 104 L CB -1.883 40.099 42.059 -0.128 0.000 0.892 104 L HN 0.137 nan 8.230 nan 0.000 0.436 105 P HA -0.093 nan 4.420 nan 0.000 0.219 105 P C 1.771 178.881 177.300 -0.316 0.000 1.146 105 P CA 1.232 64.274 63.100 -0.096 0.000 0.808 105 P CB 0.001 31.699 31.700 -0.003 0.000 0.779 106 S N -1.710 113.622 115.700 -0.613 0.000 2.469 106 S HA -0.034 4.903 4.470 0.779 0.000 0.238 106 S C 0.676 174.825 174.600 -0.752 0.000 0.998 106 S CA 0.904 58.513 58.200 -0.986 0.000 0.957 106 S CB -0.797 61.745 63.200 -1.096 0.000 0.764 106 S HN 0.205 nan 8.310 nan 0.000 0.514 107 F N 1.718 121.637 119.950 -0.052 0.000 2.855 107 F HA 0.294 5.288 4.527 0.779 0.000 0.317 107 F C 0.772 176.583 175.800 0.018 0.000 1.169 107 F CA -0.737 57.295 58.000 0.055 0.000 1.299 107 F CB 0.104 39.122 39.000 0.031 0.000 0.962 107 F HN -0.023 nan 8.300 nan 0.000 0.506 108 S N -1.165 114.562 115.700 0.045 0.000 2.554 108 S HA 0.223 5.161 4.470 0.779 0.000 0.278 108 S C 1.113 175.698 174.600 -0.026 0.000 1.242 108 S CA -0.660 57.549 58.200 0.015 0.000 1.051 108 S CB 1.893 65.079 63.200 -0.023 0.000 0.986 108 S HN 0.128 nan 8.310 nan 0.000 0.502 109 Q N 1.692 121.487 119.800 -0.009 0.000 2.118 109 Q HA -0.236 4.571 4.340 0.779 0.000 0.211 109 Q C 2.108 178.001 176.000 -0.178 0.000 0.998 109 Q CA 2.348 58.123 55.803 -0.047 0.000 0.872 109 Q CB -0.899 27.841 28.738 0.004 0.000 0.925 109 Q HN 0.925 nan 8.270 nan 0.000 0.414 110 Q N -0.541 119.171 119.800 -0.147 0.000 2.045 110 Q HA -0.174 4.633 4.340 0.779 0.000 0.206 110 Q C 2.000 177.838 176.000 -0.269 0.000 0.991 110 Q CA 2.077 57.768 55.803 -0.186 0.000 0.851 110 Q CB -0.636 28.033 28.738 -0.114 0.000 0.911 110 Q HN 0.470 nan 8.270 nan 0.000 0.418 111 A N -0.009 122.648 122.820 -0.271 0.000 1.902 111 A HA -0.179 4.608 4.320 0.779 0.000 0.217 111 A C 2.000 179.114 177.584 -0.783 0.000 1.181 111 A CA 1.494 53.233 52.037 -0.496 0.000 0.623 111 A CB -0.421 18.339 19.000 -0.399 0.000 0.818 111 A HN 0.253 nan 8.150 nan 0.000 0.443 112 M N -0.023 119.338 119.600 -0.399 0.000 2.086 112 M HA -0.134 4.813 4.480 0.779 0.000 0.261 112 M C 1.887 177.939 176.300 -0.413 0.000 1.067 112 M CA 1.703 56.855 55.300 -0.246 0.000 1.116 112 M CB -1.176 31.387 32.600 -0.062 0.000 1.348 112 M HN 0.420 nan 8.290 nan 0.000 0.407 113 K N -0.710 119.300 120.400 -0.651 0.000 2.218 113 K HA -0.130 4.657 4.320 0.779 0.000 0.205 113 K C 1.992 178.390 176.600 -0.337 0.000 1.046 113 K CA 1.279 57.151 56.287 -0.693 0.000 0.933 113 K CB -0.552 31.525 32.500 -0.706 0.000 0.728 113 K HN 0.512 nan 8.250 nan 0.000 0.454 114 G N 0.433 109.001 108.800 -0.386 0.000 2.404 114 G HA2 -0.219 4.209 3.960 0.779 0.000 0.214 114 G HA3 -0.219 4.209 3.960 0.779 0.000 0.214 114 G C 1.039 175.849 174.900 -0.149 0.000 1.189 114 G CA 0.515 45.435 45.100 -0.299 0.000 0.789 114 G HN 0.194 nan 8.290 nan 0.000 0.533 115 Y N 0.438 120.722 120.300 -0.027 0.000 2.403 115 Y HA -0.065 4.952 4.550 0.777 0.000 0.291 115 Y C 2.387 178.283 175.900 -0.008 0.000 1.143 115 Y CA 0.527 58.617 58.100 -0.018 0.000 1.257 115 Y CB -1.296 37.128 38.460 -0.059 0.000 0.984 115 Y HN 0.483 nan 8.280 nan 0.000 0.550 116 H N 0.195 119.301 119.070 0.061 0.000 2.319 116 H HA -0.211 4.810 4.556 0.776 0.000 0.297 116 H C 2.261 177.657 175.328 0.114 0.000 1.097 116 H CA 1.963 58.090 56.048 0.132 0.000 1.285 116 H CB -0.168 29.707 29.762 0.188 0.000 1.368 116 H HN 0.244 nan 8.280 nan 0.000 0.495 117 A N 0.306 123.194 122.820 0.114 0.000 1.902 117 A HA -0.196 4.591 4.320 0.779 0.000 0.217 117 A C 2.454 180.038 177.584 0.001 0.000 1.181 117 A CA 1.995 54.063 52.037 0.052 0.000 0.623 117 A CB -0.668 18.379 19.000 0.078 0.000 0.818 117 A HN 0.566 nan 8.150 nan 0.000 0.443 118 M N -1.104 118.516 119.600 0.034 0.000 2.175 118 M HA -0.062 4.885 4.480 0.779 0.000 0.264 118 M C 2.316 178.615 176.300 -0.003 0.000 1.063 118 M CA 1.380 56.697 55.300 0.028 0.000 1.119 118 M CB -0.466 32.173 32.600 0.066 0.000 1.377 118 M HN 0.366 nan 8.290 nan 0.000 0.415 119 M N -0.459 119.121 119.600 -0.033 0.000 2.117 119 M HA -0.174 4.774 4.480 0.779 0.000 0.262 119 M C 2.215 178.458 176.300 -0.096 0.000 1.065 119 M CA 1.273 56.534 55.300 -0.065 0.000 1.114 119 M CB -0.574 31.974 32.600 -0.088 0.000 1.361 119 M HN 0.126 nan 8.290 nan 0.000 0.408 120 V N 0.694 120.510 119.914 -0.164 0.000 2.343 120 V HA -0.281 4.306 4.120 0.779 0.000 0.247 120 V C 2.211 178.260 176.094 -0.076 0.000 1.051 120 V CA 2.047 64.263 62.300 -0.140 0.000 1.036 120 V CB -0.767 30.956 31.823 -0.167 0.000 0.654 120 V HN 0.518 nan 8.190 nan 0.000 0.451 121 D N 0.426 120.798 120.400 -0.048 0.000 2.106 121 D HA -0.201 4.906 4.640 0.779 0.000 0.191 121 D C 1.991 178.275 176.300 -0.026 0.000 0.997 121 D CA 1.753 55.737 54.000 -0.025 0.000 0.834 121 D CB -0.023 40.776 40.800 -0.003 0.000 0.956 121 D HN 0.327 nan 8.370 nan 0.000 0.448 122 I N 1.118 121.686 120.570 -0.003 0.000 2.500 122 I HA -0.085 4.553 4.170 0.779 0.000 0.252 122 I C 2.680 178.769 176.117 -0.045 0.000 1.142 122 I CA 0.698 62.019 61.300 0.035 0.000 1.451 122 I CB -1.619 36.446 38.000 0.109 0.000 1.093 122 I HN -0.024 nan 8.210 nan 0.000 0.430 123 A N 0.986 123.765 122.820 -0.069 0.000 1.902 123 A HA -0.135 4.652 4.320 0.779 0.000 0.217 123 A C 2.577 180.046 177.584 -0.192 0.000 1.181 123 A CA 1.706 53.674 52.037 -0.116 0.000 0.623 123 A CB -0.960 17.991 19.000 -0.082 0.000 0.818 123 A HN 0.220 nan 8.150 nan 0.000 0.443 124 V N 0.138 119.955 119.914 -0.162 0.000 2.287 124 V HA -0.358 4.229 4.120 0.779 0.000 0.248 124 V C 2.682 178.611 176.094 -0.274 0.000 1.053 124 V CA 2.388 64.577 62.300 -0.185 0.000 1.027 124 V CB -0.945 30.806 31.823 -0.120 0.000 0.646 124 V HN 0.664 nan 8.190 nan 0.000 0.447 125 Q N -0.817 118.801 119.800 -0.303 0.000 2.135 125 Q HA -0.251 4.556 4.340 0.779 0.000 0.204 125 Q C 2.280 177.736 176.000 -0.906 0.000 0.981 125 Q CA 1.916 57.426 55.803 -0.489 0.000 0.856 125 Q CB -0.353 28.147 28.738 -0.397 0.000 0.902 125 Q HN 0.582 nan 8.270 nan 0.000 0.425 126 L N 0.103 120.749 121.223 -0.961 0.000 2.046 126 L HA -0.162 4.646 4.340 0.779 0.000 0.208 126 L C 2.115 178.468 176.870 -0.862 0.000 1.077 126 L CA 1.333 55.502 54.840 -1.118 0.000 0.747 126 L CB -0.242 41.381 42.059 -0.727 0.000 0.896 126 L HN -0.026 nan 8.230 nan 0.000 0.432 127 V N -0.517 119.098 119.914 -0.499 0.000 2.453 127 V HA -0.261 4.327 4.120 0.779 0.000 0.247 127 V C 2.507 178.550 176.094 -0.086 0.000 1.048 127 V CA 1.843 64.023 62.300 -0.200 0.000 1.049 127 V CB -0.603 31.105 31.823 -0.191 0.000 0.672 127 V HN 0.544 nan 8.190 nan 0.000 0.457 128 Q N 0.016 119.690 119.800 -0.210 0.000 2.050 128 Q HA -0.270 4.538 4.340 0.779 0.000 0.202 128 Q C 2.368 178.299 176.000 -0.114 0.000 0.980 128 Q CA 1.868 57.587 55.803 -0.140 0.000 0.840 128 Q CB -0.288 28.345 28.738 -0.175 0.000 0.898 128 Q HN 0.577 nan 8.270 nan 0.000 0.424 129 K N 0.025 120.272 120.400 -0.256 0.000 2.059 129 K HA -0.212 4.575 4.320 0.779 0.000 0.212 129 K C 1.635 178.302 176.600 0.112 0.000 1.050 129 K CA 1.681 57.881 56.287 -0.145 0.000 0.927 129 K CB -0.047 32.288 32.500 -0.274 0.000 0.714 129 K HN 0.243 nan 8.250 nan 0.000 0.447 130 W N 1.573 122.790 121.300 -0.139 0.000 2.453 130 W HA -0.008 5.112 4.660 0.767 0.000 0.289 130 W C 1.994 178.527 176.519 0.023 0.000 1.215 130 W CA 0.250 57.480 57.345 -0.192 0.000 1.297 130 W CB -0.689 28.417 29.460 -0.590 0.000 1.113 130 W HN 0.160 nan 8.180 nan 0.000 0.551 131 E N 0.305 120.759 120.200 0.422 0.000 2.160 131 E HA -0.187 4.630 4.350 0.779 0.000 0.195 131 E C 1.809 178.495 176.600 0.143 0.000 0.991 131 E CA 1.215 57.797 56.400 0.303 0.000 0.810 131 E CB -0.364 29.428 29.700 0.153 0.000 0.742 131 E HN 0.383 nan 8.360 nan 0.000 0.466 132 R N 0.052 120.609 120.500 0.094 0.000 2.317 132 R HA 0.196 5.004 4.340 0.779 0.000 0.208 132 R C 0.728 177.043 176.300 0.025 0.000 0.914 132 R CA -0.203 55.920 56.100 0.039 0.000 1.060 132 R CB 0.177 30.483 30.300 0.009 0.000 1.015 132 R HN 0.050 nan 8.270 nan 0.000 0.498 133 L N 1.812 123.055 121.223 0.033 0.000 2.461 133 L HA 0.033 4.841 4.340 0.779 0.000 0.272 133 L C 0.469 177.326 176.870 -0.022 0.000 1.197 133 L CA -0.042 54.789 54.840 -0.016 0.000 0.836 133 L CB 0.271 42.291 42.059 -0.065 0.000 1.105 133 L HN 0.159 nan 8.230 nan 0.000 0.477 134 N N 0.970 119.647 118.700 -0.039 0.000 2.445 134 N HA 0.295 5.502 4.740 0.779 0.000 0.264 134 N C -0.173 175.309 175.510 -0.047 0.000 1.227 134 N CA -0.482 52.548 53.050 -0.033 0.000 0.963 134 N CB 0.968 39.437 38.487 -0.031 0.000 1.188 134 N HN 0.667 nan 8.380 nan 0.000 0.491 135 A N 0.475 123.273 122.820 -0.037 0.000 2.565 135 A HA -0.001 4.786 4.320 0.779 0.000 0.237 135 A C 0.496 178.047 177.584 -0.056 0.000 1.053 135 A CA 0.294 52.305 52.037 -0.044 0.000 0.755 135 A CB -0.218 18.764 19.000 -0.031 0.000 0.980 135 A HN 0.791 nan 8.150 nan 0.000 0.506 136 D N -0.126 120.229 120.400 -0.075 0.000 3.046 136 D HA -0.137 4.970 4.640 0.779 0.000 0.210 136 D C 0.228 176.476 176.300 -0.087 0.000 1.124 136 D CA 1.972 55.922 54.000 -0.084 0.000 0.986 136 D CB -1.207 39.563 40.800 -0.050 0.000 1.118 136 D HN 0.880 nan 8.370 nan 0.000 0.416 137 E N 0.041 120.178 120.200 -0.106 0.000 2.374 137 E HA 0.254 5.071 4.350 0.779 0.000 0.260 137 E C 0.898 177.382 176.600 -0.194 0.000 1.101 137 E CA -0.253 56.060 56.400 -0.145 0.000 0.907 137 E CB 0.798 30.402 29.700 -0.160 0.000 1.014 137 E HN 0.436 nan 8.360 nan 0.000 0.427 138 H N 0.213 119.142 119.070 -0.234 0.000 2.824 138 H HA 0.593 5.616 4.556 0.777 0.000 0.345 138 H C -0.785 174.377 175.328 -0.278 0.000 1.252 138 H CA -1.020 54.844 56.048 -0.307 0.000 1.246 138 H CB 0.929 30.533 29.762 -0.264 0.000 1.908 138 H HN 0.304 nan 8.280 nan 0.000 0.601 139 I N 0.855 121.312 120.570 -0.188 0.000 2.465 139 I HA 0.125 4.762 4.170 0.779 0.000 0.291 139 I C -0.374 175.666 176.117 -0.128 0.000 1.014 139 I CA -0.555 60.551 61.300 -0.322 0.000 1.093 139 I CB 2.344 39.902 38.000 -0.737 0.000 1.267 139 I HN 0.515 nan 8.210 nan 0.000 0.431 140 E N 5.101 125.259 120.200 -0.071 0.000 2.001 140 E HA 0.137 4.954 4.350 0.779 0.000 0.279 140 E C 0.662 177.219 176.600 -0.071 0.000 1.045 140 E CA -0.258 56.114 56.400 -0.047 0.000 0.833 140 E CB 1.392 31.094 29.700 0.003 0.000 1.077 140 E HN 0.442 nan 8.360 nan 0.000 0.397 141 V N 5.656 125.442 119.914 -0.213 0.000 2.237 141 V HA -0.179 4.408 4.120 0.779 0.000 0.245 141 V C -0.880 175.210 176.094 -0.006 0.000 1.046 141 V CA 1.646 63.855 62.300 -0.152 0.000 1.007 141 V CB -1.152 30.407 31.823 -0.439 0.000 0.638 141 V HN 0.601 nan 8.190 nan 0.000 0.445 142 P HA -0.131 nan 4.420 nan 0.000 0.218 142 P C 1.340 178.636 177.300 -0.006 0.000 1.149 142 P CA 1.363 64.448 63.100 -0.025 0.000 0.817 142 P CB 0.061 31.718 31.700 -0.071 0.000 0.785 143 E N -0.011 120.186 120.200 -0.005 0.000 2.077 143 E HA -0.161 4.657 4.350 0.779 0.000 0.193 143 E C 1.838 178.444 176.600 0.009 0.000 0.989 143 E CA 1.302 57.700 56.400 -0.003 0.000 0.800 143 E CB -0.827 28.873 29.700 0.000 0.000 0.746 143 E HN 0.222 nan 8.360 nan 0.000 0.452 144 D N -0.748 119.705 120.400 0.089 0.000 2.149 144 D HA -0.069 5.039 4.640 0.779 0.000 0.201 144 D C 1.702 178.074 176.300 0.121 0.000 0.972 144 D CA 0.728 54.831 54.000 0.171 0.000 0.835 144 D CB -0.005 41.060 40.800 0.442 0.000 0.966 144 D HN 0.098 nan 8.370 nan 0.000 0.476 145 M N 0.310 119.979 119.600 0.115 0.000 2.159 145 M HA -0.077 4.870 4.480 0.779 0.000 0.263 145 M C 2.112 178.447 176.300 0.059 0.000 1.063 145 M CA 1.084 56.440 55.300 0.093 0.000 1.110 145 M CB -1.325 31.329 32.600 0.090 0.000 1.374 145 M HN -0.065 nan 8.290 nan 0.000 0.411 146 T N 0.425 114.995 114.554 0.027 0.000 2.708 146 T HA -0.117 4.700 4.350 0.779 0.000 0.266 146 T C 1.999 176.688 174.700 -0.018 0.000 1.037 146 T CA 1.212 63.336 62.100 0.040 0.000 1.146 146 T CB -0.156 68.724 68.868 0.020 0.000 0.865 146 T HN 0.374 nan 8.240 nan 0.000 0.435 147 R N 0.435 120.833 120.500 -0.169 0.000 2.083 147 R HA -0.052 4.755 4.340 0.779 0.000 0.237 147 R C 2.506 178.597 176.300 -0.349 0.000 1.137 147 R CA 1.314 57.155 56.100 -0.432 0.000 0.951 147 R CB -0.700 29.023 30.300 -0.962 0.000 0.851 147 R HN 0.326 nan 8.270 nan 0.000 0.434 148 L N 0.863 122.011 121.223 -0.125 0.000 1.994 148 L HA -0.182 4.625 4.340 0.779 0.000 0.208 148 L C 2.553 179.485 176.870 0.103 0.000 1.071 148 L CA 2.218 57.130 54.840 0.121 0.000 0.745 148 L CB -0.523 41.657 42.059 0.202 0.000 0.892 148 L HN 0.308 nan 8.230 nan 0.000 0.431 149 T N -2.221 112.404 114.554 0.119 0.000 2.857 149 T HA -0.190 4.627 4.350 0.779 0.000 0.266 149 T C 1.856 176.645 174.700 0.149 0.000 1.048 149 T CA 1.175 63.385 62.100 0.182 0.000 1.139 149 T CB -0.679 68.324 68.868 0.224 0.000 0.874 149 T HN 0.326 nan 8.240 nan 0.000 0.455 150 L N 1.874 123.117 121.223 0.034 0.000 1.994 150 L HA -0.012 4.796 4.340 0.779 0.000 0.208 150 L C 1.925 178.730 176.870 -0.108 0.000 1.071 150 L CA 2.118 56.761 54.840 -0.328 0.000 0.745 150 L CB -0.864 40.825 42.059 -0.617 0.000 0.892 150 L HN 0.063 nan 8.230 nan 0.000 0.431 151 D N -0.962 119.439 120.400 0.002 0.000 2.149 151 D HA -0.168 4.939 4.640 0.779 0.000 0.198 151 D C 2.106 178.480 176.300 0.123 0.000 0.990 151 D CA 1.805 55.890 54.000 0.141 0.000 0.839 151 D CB -0.306 40.575 40.800 0.135 0.000 0.948 151 D HN 0.401 nan 8.370 nan 0.000 0.460 152 T N 0.388 115.012 114.554 0.117 0.000 2.777 152 T HA -0.120 4.697 4.350 0.779 0.000 0.266 152 T C 1.877 176.672 174.700 0.158 0.000 1.040 152 T CA 0.497 62.676 62.100 0.132 0.000 1.141 152 T CB -0.167 68.794 68.868 0.155 0.000 0.868 152 T HN 0.065 nan 8.240 nan 0.000 0.444 153 I N 1.622 122.287 120.570 0.159 0.000 2.500 153 I HA 0.135 4.773 4.170 0.779 0.000 0.252 153 I C 2.415 178.534 176.117 0.003 0.000 1.142 153 I CA 0.753 62.121 61.300 0.114 0.000 1.451 153 I CB -1.014 37.056 38.000 0.116 0.000 1.093 153 I HN 0.221 nan 8.210 nan 0.000 0.430 154 G N 0.632 109.445 108.800 0.020 0.000 2.446 154 G HA2 -0.282 4.145 3.960 0.779 0.000 0.217 154 G HA3 -0.282 4.145 3.960 0.779 0.000 0.217 154 G C 1.604 176.178 174.900 -0.543 0.000 1.168 154 G CA 1.219 46.128 45.100 -0.317 0.000 0.771 154 G HN 0.425 nan 8.290 nan 0.000 0.551 155 L N 0.197 121.304 121.223 -0.193 0.000 2.095 155 L HA 0.126 4.933 4.340 0.779 0.000 0.204 155 L C 2.736 179.558 176.870 -0.080 0.000 1.080 155 L CA 1.390 56.147 54.840 -0.138 0.000 0.759 155 L CB -0.642 41.390 42.059 -0.044 0.000 0.914 155 L HN 0.255 nan 8.230 nan 0.000 0.439 156 C N -0.242 119.042 119.300 -0.026 0.000 2.450 156 C HA 0.096 5.024 4.460 0.779 0.000 0.279 156 C C 2.652 177.588 174.990 -0.091 0.000 1.335 156 C CA 0.511 59.527 59.018 -0.004 0.000 1.749 156 C CB -1.649 26.113 27.740 0.038 0.000 1.963 156 C HN 0.733 nan 8.230 nan 0.000 0.501 157 G N 0.260 108.995 108.800 -0.109 0.000 2.408 157 G HA2 0.074 4.502 3.960 0.779 0.000 0.213 157 G HA3 0.074 4.502 3.960 0.779 0.000 0.213 157 G C 0.766 175.821 174.900 0.258 0.000 1.177 157 G CA 0.929 46.025 45.100 -0.006 0.000 0.802 157 G HN 0.601 nan 8.290 nan 0.000 0.533 158 F N -1.856 118.127 119.950 0.056 0.000 2.739 158 F HA 0.449 5.444 4.527 0.779 0.000 0.366 158 F C 0.114 175.963 175.800 0.082 0.000 1.279 158 F CA -1.494 56.547 58.000 0.069 0.000 1.151 158 F CB -1.286 37.751 39.000 0.062 0.000 1.132 158 F HN 0.117 nan 8.300 nan 0.000 0.511 159 N N 1.428 120.104 118.700 -0.040 0.000 2.716 159 N HA -0.312 4.895 4.740 0.779 0.000 0.250 159 N C -1.180 174.302 175.510 -0.047 0.000 1.033 159 N CA 0.496 53.530 53.050 -0.027 0.000 0.727 159 N CB -0.698 37.813 38.487 0.040 0.000 0.950 159 N HN 0.712 nan 8.380 nan 0.000 0.541 160 Y N 0.315 120.393 120.300 -0.371 0.000 2.391 160 Y HA 0.461 5.478 4.550 0.778 0.000 0.341 160 Y C -0.342 175.284 175.900 -0.457 0.000 0.965 160 Y CA -0.896 56.963 58.100 -0.402 0.000 1.067 160 Y CB 0.998 39.179 38.460 -0.464 0.000 1.199 160 Y HN -0.029 nan 8.280 nan 0.000 0.450 161 R N 5.835 125.797 120.500 -0.896 0.000 2.198 161 R HA 0.217 5.025 4.340 0.779 0.000 0.339 161 R C -0.151 175.765 176.300 -0.639 0.000 1.020 161 R CA -0.259 55.508 56.100 -0.556 0.000 0.864 161 R CB 0.379 30.481 30.300 -0.330 0.000 1.105 161 R HN 0.783 nan 8.270 nan 0.000 0.463 162 F N 1.362 121.192 119.950 -0.200 0.000 2.558 162 F HA -0.043 4.952 4.527 0.779 0.000 0.298 162 F C 0.840 176.669 175.800 0.049 0.000 1.119 162 F CA 0.325 58.299 58.000 -0.044 0.000 1.451 162 F CB 0.068 39.050 39.000 -0.030 0.000 1.091 162 F HN 0.538 nan 8.300 nan 0.000 0.563 163 N N 0.233 119.048 118.700 0.192 0.000 2.716 163 N HA -0.209 4.999 4.740 0.779 0.000 0.250 163 N C 1.087 176.780 175.510 0.304 0.000 1.033 163 N CA 0.854 54.067 53.050 0.272 0.000 0.727 163 N CB -1.341 37.211 38.487 0.108 0.000 0.950 163 N HN 0.170 nan 8.380 nan 0.000 0.541 164 S N -0.856 114.930 115.700 0.144 0.000 2.419 164 S HA -0.050 4.887 4.470 0.779 0.000 0.233 164 S C 1.339 175.834 174.600 -0.176 0.000 1.016 164 S CA 0.721 58.882 58.200 -0.065 0.000 0.974 164 S CB -0.109 62.926 63.200 -0.275 0.000 0.786 164 S HN 0.436 nan 8.310 nan 0.000 0.492 165 F N -0.204 119.773 119.950 0.045 0.000 2.748 165 F HA 0.143 5.136 4.527 0.777 0.000 0.299 165 F C 0.977 176.631 175.800 -0.245 0.000 1.154 165 F CA 0.180 58.104 58.000 -0.126 0.000 1.446 165 F CB -0.397 38.469 39.000 -0.224 0.000 1.112 165 F HN 0.233 nan 8.300 nan 0.000 0.584 166 Y N 0.326 120.704 120.300 0.131 0.000 2.485 166 Y HA 0.226 5.244 4.550 0.780 0.000 0.260 166 Y C 0.724 176.655 175.900 0.052 0.000 1.173 166 Y CA -0.496 57.655 58.100 0.085 0.000 1.252 166 Y CB 0.035 38.534 38.460 0.065 0.000 1.123 166 Y HN -0.138 nan 8.280 nan 0.000 0.524 167 R N -1.587 118.995 120.500 0.136 0.000 2.740 167 R HA 0.353 5.161 4.340 0.779 0.000 0.273 167 R C -0.858 175.465 176.300 0.038 0.000 0.998 167 R CA -0.619 55.533 56.100 0.086 0.000 0.900 167 R CB 1.537 31.891 30.300 0.090 0.000 1.223 167 R HN -0.070 nan 8.270 nan 0.000 0.466 168 D N 0.626 121.045 120.400 0.030 0.000 2.320 168 D HA -0.069 5.038 4.640 0.779 0.000 0.228 168 D C 0.046 176.352 176.300 0.010 0.000 0.978 168 D CA 1.153 55.161 54.000 0.015 0.000 0.905 168 D CB 0.414 41.222 40.800 0.015 0.000 1.051 168 D HN 0.535 nan 8.370 nan 0.000 0.471 169 Q N 2.501 122.310 119.800 0.014 0.000 2.288 169 Q HA 0.341 5.149 4.340 0.779 0.000 0.254 169 Q C -2.426 173.586 176.000 0.019 0.000 0.932 169 Q CA -1.706 54.104 55.803 0.011 0.000 0.902 169 Q CB 0.967 29.709 28.738 0.007 0.000 1.203 169 Q HN 0.030 nan 8.270 nan 0.000 0.415 170 P HA 0.122 nan 4.420 nan 0.000 0.279 170 P C -0.024 177.327 177.300 0.084 0.000 1.282 170 P CA -0.446 62.683 63.100 0.048 0.000 0.788 170 P CB 0.713 32.429 31.700 0.028 0.000 1.139 177 M N 2.331 121.847 119.600 -0.139 0.000 2.086 177 M HA -0.054 4.894 4.480 0.779 0.000 0.261 177 M C 2.012 178.222 176.300 -0.149 0.000 1.067 177 M CA 2.352 57.529 55.300 -0.206 0.000 1.116 177 M CB -0.216 32.333 32.600 -0.086 0.000 1.348 177 M HN 0.338 nan 8.290 nan 0.000 0.407 178 V N -0.019 119.865 119.914 -0.050 0.000 2.515 178 V HA -0.247 4.341 4.120 0.779 0.000 0.250 178 V C 2.212 178.300 176.094 -0.010 0.000 1.058 178 V CA 2.280 64.577 62.300 -0.005 0.000 1.064 178 V CB -0.755 31.079 31.823 0.018 0.000 0.675 178 V HN 0.634 nan 8.190 nan 0.000 0.461 179 R N -0.161 120.319 120.500 -0.033 0.000 2.115 179 R HA 0.015 4.823 4.340 0.779 0.000 0.230 179 R C 2.282 178.590 176.300 0.013 0.000 1.111 179 R CA 1.487 57.582 56.100 -0.008 0.000 0.976 179 R CB -0.544 29.748 30.300 -0.012 0.000 0.870 179 R HN 0.623 nan 8.270 nan 0.000 0.445 180 A N 0.802 123.550 122.820 -0.119 0.000 1.898 180 A HA -0.104 4.684 4.320 0.779 0.000 0.216 180 A C 2.098 179.768 177.584 0.142 0.000 1.181 180 A CA 1.018 52.952 52.037 -0.172 0.000 0.620 180 A CB -0.464 17.977 19.000 -0.932 0.000 0.819 180 A HN 0.323 nan 8.150 nan 0.000 0.442 181 L N -0.633 120.632 121.223 0.071 0.000 2.046 181 L HA -0.211 4.596 4.340 0.779 0.000 0.208 181 L C 2.394 179.388 176.870 0.208 0.000 1.077 181 L CA 1.931 56.938 54.840 0.278 0.000 0.747 181 L CB -0.511 41.678 42.059 0.217 0.000 0.896 181 L HN 0.561 nan 8.230 nan 0.000 0.432 182 D N -0.273 120.202 120.400 0.125 0.000 2.117 182 D HA -0.260 4.847 4.640 0.779 0.000 0.198 182 D C 2.046 178.381 176.300 0.059 0.000 0.982 182 D CA 1.085 55.133 54.000 0.080 0.000 0.828 182 D CB 0.176 41.005 40.800 0.049 0.000 0.967 182 D HN 0.203 nan 8.370 nan 0.000 0.464 183 E N 0.331 120.576 120.200 0.074 0.000 2.051 183 E HA -0.139 4.678 4.350 0.779 0.000 0.192 183 E C 1.896 178.406 176.600 -0.149 0.000 0.991 183 E CA 1.627 58.007 56.400 -0.034 0.000 0.799 183 E CB -0.685 29.018 29.700 0.007 0.000 0.748 183 E HN 0.312 nan 8.360 nan 0.000 0.449 184 A N 1.105 123.927 122.820 0.002 0.000 1.908 184 A HA -0.134 4.654 4.320 0.779 0.000 0.218 184 A C 1.734 179.332 177.584 0.024 0.000 1.181 184 A CA 1.332 53.370 52.037 0.002 0.000 0.627 184 A CB -0.653 18.559 19.000 0.353 0.000 0.818 184 A HN 0.479 nan 8.150 nan 0.000 0.445 201 N N 1.613 120.316 118.700 0.004 0.000 2.104 201 N HA -0.144 5.063 4.740 0.779 0.000 0.190 201 N C 1.375 176.906 175.510 0.034 0.000 1.024 201 N CA 1.575 54.626 53.050 0.002 0.000 0.853 201 N CB -0.057 38.401 38.487 -0.049 0.000 1.008 201 N HN 0.213 nan 8.380 nan 0.000 0.424 202 K N 1.212 121.625 120.400 0.021 0.000 2.026 202 K HA -0.111 4.677 4.320 0.779 0.000 0.208 202 K C 2.234 178.904 176.600 0.117 0.000 1.048 202 K CA 0.677 57.003 56.287 0.065 0.000 0.929 202 K CB -0.207 32.313 32.500 0.033 0.000 0.713 202 K HN 0.170 nan 8.250 nan 0.000 0.439 203 R N 1.431 121.975 120.500 0.073 0.000 2.081 203 R HA -0.215 4.593 4.340 0.779 0.000 0.235 203 R C 2.353 178.694 176.300 0.069 0.000 1.131 203 R CA 1.767 57.905 56.100 0.063 0.000 0.960 203 R CB -0.058 30.265 30.300 0.038 0.000 0.856 203 R HN 0.118 nan 8.270 nan 0.000 0.436 204 Q N 0.147 119.992 119.800 0.076 0.000 1.993 204 Q HA -0.176 4.631 4.340 0.779 0.000 0.202 204 Q C 1.795 177.852 176.000 0.095 0.000 0.984 204 Q CA 1.974 57.819 55.803 0.069 0.000 0.837 204 Q CB -0.700 28.077 28.738 0.064 0.000 0.902 204 Q HN 0.329 nan 8.270 nan 0.000 0.423 205 F N 0.902 120.840 119.950 -0.020 0.000 2.043 205 F HA -0.329 4.665 4.527 0.778 0.000 0.297 205 F C 2.185 177.984 175.800 -0.002 0.000 1.118 205 F CA 2.213 60.203 58.000 -0.017 0.000 1.202 205 F CB -0.446 38.553 39.000 -0.001 0.000 0.965 205 F HN 0.204 nan 8.300 nan 0.000 0.482 206 Q N 0.133 120.003 119.800 0.117 0.000 2.096 206 Q HA -0.271 4.536 4.340 0.779 0.000 0.204 206 Q C 2.275 178.254 176.000 -0.035 0.000 0.982 206 Q CA 1.975 57.795 55.803 0.029 0.000 0.850 206 Q CB -0.755 28.030 28.738 0.078 0.000 0.901 206 Q HN 0.661 nan 8.270 nan 0.000 0.422 207 E N 0.379 120.567 120.200 -0.020 0.000 2.077 207 E HA -0.188 4.629 4.350 0.779 0.000 0.193 207 E C 1.160 177.716 176.600 -0.073 0.000 0.989 207 E CA 1.200 57.581 56.400 -0.032 0.000 0.800 207 E CB 0.184 29.878 29.700 -0.011 0.000 0.746 207 E HN 0.239 nan 8.360 nan 0.000 0.452 208 D N 0.501 120.828 120.400 -0.120 0.000 2.097 208 D HA -0.159 4.949 4.640 0.779 0.000 0.195 208 D C 2.011 178.171 176.300 -0.233 0.000 0.989 208 D CA 0.980 54.868 54.000 -0.187 0.000 0.827 208 D CB -0.237 40.412 40.800 -0.252 0.000 0.966 208 D HN 0.294 nan 8.370 nan 0.000 0.456 209 I N 0.628 121.024 120.570 -0.288 0.000 2.208 209 I HA -0.279 4.359 4.170 0.779 0.000 0.245 209 I C 2.415 178.471 176.117 -0.101 0.000 1.097 209 I CA 1.119 62.295 61.300 -0.208 0.000 1.363 209 I CB -0.131 37.767 38.000 -0.169 0.000 1.051 209 I HN -0.035 nan 8.210 nan 0.000 0.413 210 K N 0.676 121.028 120.400 -0.080 0.000 2.026 210 K HA -0.175 4.612 4.320 0.779 0.000 0.208 210 K C 2.123 178.693 176.600 -0.049 0.000 1.048 210 K CA 1.498 57.756 56.287 -0.049 0.000 0.929 210 K CB -0.065 32.416 32.500 -0.033 0.000 0.713 210 K HN 0.070 nan 8.250 nan 0.000 0.439 211 V N 1.474 121.357 119.914 -0.052 0.000 2.287 211 V HA -0.330 4.257 4.120 0.779 0.000 0.248 211 V C 2.369 178.443 176.094 -0.033 0.000 1.053 211 V CA 2.066 64.346 62.300 -0.033 0.000 1.027 211 V CB -0.345 31.463 31.823 -0.025 0.000 0.646 211 V HN 0.425 nan 8.190 nan 0.000 0.447 212 M N -0.353 119.214 119.600 -0.055 0.000 2.080 212 M HA -0.202 4.745 4.480 0.779 0.000 0.260 212 M C 2.156 178.419 176.300 -0.061 0.000 1.068 212 M CA 2.043 57.313 55.300 -0.049 0.000 1.109 212 M CB -0.678 31.886 32.600 -0.060 0.000 1.342 212 M HN 0.379 nan 8.290 nan 0.000 0.405 213 N N 0.784 119.447 118.700 -0.062 0.000 2.058 213 N HA -0.158 5.049 4.740 0.779 0.000 0.191 213 N C 1.219 176.678 175.510 -0.085 0.000 1.037 213 N CA 1.586 54.588 53.050 -0.080 0.000 0.848 213 N CB -0.662 37.783 38.487 -0.068 0.000 1.021 213 N HN 0.331 nan 8.380 nan 0.000 0.422 214 D N 0.802 121.165 120.400 -0.062 0.000 2.087 214 D HA -0.145 4.963 4.640 0.779 0.000 0.192 214 D C 2.113 178.375 176.300 -0.063 0.000 0.993 214 D CA 0.520 54.488 54.000 -0.053 0.000 0.828 214 D CB -0.819 39.961 40.800 -0.033 0.000 0.968 214 D HN 0.115 nan 8.370 nan 0.000 0.448 215 L N 1.294 122.482 121.223 -0.058 0.000 1.965 215 L HA -0.263 4.544 4.340 0.779 0.000 0.226 215 L C 2.396 179.175 176.870 -0.151 0.000 1.083 215 L CA 1.799 56.587 54.840 -0.085 0.000 0.790 215 L CB -0.828 41.191 42.059 -0.068 0.000 0.898 215 L HN -0.062 nan 8.230 nan 0.000 0.439 216 V N 0.092 119.901 119.914 -0.176 0.000 2.252 216 V HA -0.358 4.230 4.120 0.779 0.000 0.249 216 V C 2.362 178.346 176.094 -0.183 0.000 1.056 216 V CA 2.178 64.338 62.300 -0.234 0.000 1.022 216 V CB -1.037 30.640 31.823 -0.243 0.000 0.641 216 V HN 0.531 nan 8.190 nan 0.000 0.445 217 D N -0.354 119.959 120.400 -0.144 0.000 2.149 217 D HA -0.193 4.915 4.640 0.779 0.000 0.198 217 D C 2.134 178.383 176.300 -0.086 0.000 0.990 217 D CA 1.548 55.478 54.000 -0.116 0.000 0.839 217 D CB -0.247 40.491 40.800 -0.103 0.000 0.948 217 D HN 0.417 nan 8.370 nan 0.000 0.460 218 K N 0.487 120.840 120.400 -0.078 0.000 2.025 218 K HA -0.080 4.708 4.320 0.779 0.000 0.207 218 K C 1.890 178.463 176.600 -0.044 0.000 1.049 218 K CA 0.681 56.938 56.287 -0.050 0.000 0.933 218 K CB -0.273 32.205 32.500 -0.037 0.000 0.714 218 K HN -0.047 nan 8.250 nan 0.000 0.438 219 I N 1.192 121.717 120.570 -0.077 0.000 2.208 219 I HA -0.258 4.379 4.170 0.779 0.000 0.245 219 I C 2.178 178.281 176.117 -0.023 0.000 1.097 219 I CA 1.385 62.659 61.300 -0.044 0.000 1.363 219 I CB -0.790 37.154 38.000 -0.093 0.000 1.051 219 I HN 0.227 nan 8.210 nan 0.000 0.413 220 I N 0.652 121.186 120.570 -0.061 0.000 2.133 220 I HA -0.251 4.386 4.170 0.779 0.000 0.238 220 I C 2.763 178.866 176.117 -0.024 0.000 1.074 220 I CA 1.404 62.677 61.300 -0.045 0.000 1.342 220 I CB -0.591 37.364 38.000 -0.074 0.000 1.053 220 I HN 0.112 nan 8.210 nan 0.000 0.404 221 A N 0.685 123.487 122.820 -0.031 0.000 1.903 221 A HA -0.311 4.477 4.320 0.779 0.000 0.219 221 A C 1.981 179.561 177.584 -0.007 0.000 1.191 221 A CA 2.480 54.505 52.037 -0.020 0.000 0.638 221 A CB -0.864 18.122 19.000 -0.024 0.000 0.823 221 A HN 0.408 nan 8.150 nan 0.000 0.451 222 D N -0.686 119.714 120.400 -0.000 0.000 2.149 222 D HA -0.092 5.015 4.640 0.779 0.000 0.198 222 D C 1.446 177.757 176.300 0.017 0.000 0.990 222 D CA 1.243 55.250 54.000 0.012 0.000 0.839 222 D CB -0.257 40.557 40.800 0.024 0.000 0.948 222 D HN 0.486 nan 8.370 nan 0.000 0.460 230 S N 0.762 116.468 115.700 0.011 0.000 2.634 230 S HA 0.474 5.411 4.470 0.779 0.000 0.296 230 S C -1.262 173.358 174.600 0.034 0.000 1.104 230 S CA -0.674 57.542 58.200 0.027 0.000 0.920 230 S CB 0.837 64.065 63.200 0.047 0.000 1.111 230 S HN 0.317 nan 8.310 nan 0.000 0.493 231 D N 1.827 122.260 120.400 0.055 0.000 2.896 231 D HA 0.288 5.395 4.640 0.779 0.000 0.240 231 D C -0.402 176.020 176.300 0.204 0.000 1.193 231 D CA -0.397 53.647 54.000 0.072 0.000 0.983 231 D CB -0.496 40.327 40.800 0.038 0.000 1.074 231 D HN 0.468 nan 8.370 nan 0.000 0.496 232 D N -1.406 119.135 120.400 0.236 0.000 2.664 232 D HA 0.172 5.279 4.640 0.779 0.000 0.292 232 D C 0.995 177.486 176.300 0.318 0.000 1.214 232 D CA -0.928 53.261 54.000 0.315 0.000 0.932 232 D CB 0.552 41.464 40.800 0.186 0.000 1.420 232 D HN -0.000 nan 8.370 nan 0.000 0.471 233 L N -0.399 120.918 121.223 0.157 0.000 2.141 233 L HA -0.031 4.776 4.340 0.779 0.000 0.209 233 L C 2.254 179.224 176.870 0.168 0.000 1.094 233 L CA 0.638 55.502 54.840 0.039 0.000 0.763 233 L CB -0.508 41.377 42.059 -0.291 0.000 0.908 233 L HN 0.358 nan 8.230 nan 0.000 0.437 234 L N -0.432 120.910 121.223 0.198 0.000 2.083 234 L HA -0.158 4.649 4.340 0.779 0.000 0.209 234 L C 2.369 179.317 176.870 0.130 0.000 1.083 234 L CA 1.977 56.924 54.840 0.178 0.000 0.752 234 L CB -0.766 41.411 42.059 0.197 0.000 0.899 234 L HN 0.108 nan 8.230 nan 0.000 0.433 235 T N -1.193 113.436 114.554 0.125 0.000 2.643 235 T HA -0.197 4.620 4.350 0.779 0.000 0.264 235 T C 1.700 176.412 174.700 0.020 0.000 1.045 235 T CA 1.835 63.961 62.100 0.044 0.000 1.155 235 T CB -0.446 68.418 68.868 -0.007 0.000 0.863 235 T HN 0.504 nan 8.240 nan 0.000 0.420 236 H N 0.847 119.925 119.070 0.012 0.000 2.394 236 H HA -0.013 5.011 4.556 0.779 0.000 0.297 236 H C 2.221 177.554 175.328 0.008 0.000 1.113 236 H CA 1.480 57.525 56.048 -0.005 0.000 1.277 236 H CB -0.346 29.397 29.762 -0.031 0.000 1.370 236 H HN 0.301 nan 8.280 nan 0.000 0.506 237 M N -0.613 119.078 119.600 0.152 0.000 2.254 237 M HA -0.069 4.878 4.480 0.779 0.000 0.265 237 M C 1.821 178.154 176.300 0.056 0.000 1.066 237 M CA 1.106 56.466 55.300 0.100 0.000 1.123 237 M CB 0.003 32.670 32.600 0.111 0.000 1.388 237 M HN 0.240 nan 8.290 nan 0.000 0.425 238 L N -0.058 121.192 121.223 0.044 0.000 2.127 238 L HA -0.105 4.702 4.340 0.779 0.000 0.203 238 L C 1.482 178.356 176.870 0.007 0.000 1.080 238 L CA 0.760 55.612 54.840 0.020 0.000 0.768 238 L CB -0.416 41.653 42.059 0.016 0.000 0.924 238 L HN 0.335 nan 8.230 nan 0.000 0.444 239 N N 0.124 118.821 118.700 -0.004 0.000 2.270 239 N HA 0.089 5.296 4.740 0.779 0.000 0.198 239 N C 0.489 175.992 175.510 -0.011 0.000 1.117 239 N CA 0.209 53.247 53.050 -0.020 0.000 0.845 239 N CB 0.669 39.126 38.487 -0.051 0.000 0.980 239 N HN 0.149 nan 8.380 nan 0.000 0.486 240 G N 0.352 109.159 108.800 0.012 0.000 2.379 240 G HA2 0.530 4.957 3.960 0.779 0.000 0.327 240 G HA3 0.530 4.957 3.960 0.779 0.000 0.327 240 G C -0.564 174.347 174.900 0.019 0.000 1.145 240 G CA -0.350 44.764 45.100 0.023 0.000 0.905 240 G HN -0.064 nan 8.290 nan 0.000 0.466 241 K N 0.937 121.345 120.400 0.014 0.000 2.207 241 K HA 0.291 5.078 4.320 0.779 0.000 0.255 241 K C -0.762 175.845 176.600 0.011 0.000 0.941 241 K CA -0.775 55.519 56.287 0.012 0.000 0.825 241 K CB 2.155 34.660 32.500 0.009 0.000 1.119 241 K HN 0.545 nan 8.250 nan 0.000 0.430 242 D N 3.565 123.970 120.400 0.009 0.000 2.382 242 D HA 0.049 5.156 4.640 0.779 0.000 0.259 242 D C -1.732 174.573 176.300 0.010 0.000 1.224 242 D CA -1.883 52.119 54.000 0.005 0.000 0.894 242 D CB 1.079 41.881 40.800 0.004 0.000 1.127 242 D HN 0.162 nan 8.370 nan 0.000 0.487 243 P HA -0.134 nan 4.420 nan 0.000 0.219 243 P C 0.952 178.263 177.300 0.018 0.000 1.146 243 P CA 0.933 64.041 63.100 0.013 0.000 0.808 243 P CB 0.290 31.998 31.700 0.014 0.000 0.779 244 E N -0.724 119.489 120.200 0.022 0.000 2.028 244 E HA -0.110 4.708 4.350 0.779 0.000 0.190 244 E C 1.640 178.256 176.600 0.028 0.000 0.984 244 E CA 1.896 58.314 56.400 0.029 0.000 0.800 244 E CB -0.142 29.580 29.700 0.037 0.000 0.758 244 E HN 0.261 nan 8.360 nan 0.000 0.448 245 T N -3.794 110.776 114.554 0.026 0.000 3.044 245 T HA 0.248 5.065 4.350 0.779 0.000 0.250 245 T C 1.475 176.187 174.700 0.021 0.000 1.081 245 T CA 0.496 62.612 62.100 0.026 0.000 1.040 245 T CB 0.721 69.606 68.868 0.030 0.000 0.962 245 T HN 0.327 nan 8.240 nan 0.000 0.506 246 G N 1.408 110.219 108.800 0.018 0.000 2.168 246 G HA2 -0.254 4.174 3.960 0.779 0.000 0.263 246 G HA3 -0.254 4.174 3.960 0.779 0.000 0.263 246 G C -0.233 174.676 174.900 0.014 0.000 0.977 246 G CA 0.317 45.426 45.100 0.014 0.000 0.659 246 G HN 0.669 nan 8.290 nan 0.000 0.533 247 E N 1.245 121.454 120.200 0.016 0.000 2.231 247 E HA 0.475 5.293 4.350 0.779 0.000 0.277 247 E C -2.180 174.429 176.600 0.015 0.000 0.999 247 E CA -1.934 54.476 56.400 0.016 0.000 0.827 247 E CB 1.902 31.615 29.700 0.020 0.000 1.101 247 E HN 0.238 nan 8.360 nan 0.000 0.393 248 P HA 0.150 nan 4.420 nan 0.000 0.279 248 P C -0.558 176.752 177.300 0.017 0.000 1.276 248 P CA -0.469 62.640 63.100 0.015 0.000 0.801 248 P CB 0.765 32.472 31.700 0.012 0.000 1.127 249 L N 1.058 122.292 121.223 0.019 0.000 2.380 249 L HA 0.190 4.998 4.340 0.779 0.000 0.273 249 L C 0.997 177.875 176.870 0.012 0.000 1.138 249 L CA -0.501 54.351 54.840 0.020 0.000 0.832 249 L CB -0.185 41.887 42.059 0.023 0.000 1.124 249 L HN 0.453 nan 8.230 nan 0.000 0.454 250 D N 0.569 120.976 120.400 0.012 0.000 2.360 250 D HA -0.028 5.079 4.640 0.779 0.000 0.242 250 D C 0.479 176.768 176.300 -0.018 0.000 1.184 250 D CA -0.480 53.520 54.000 -0.000 0.000 0.930 250 D CB 0.696 41.498 40.800 0.004 0.000 1.161 250 D HN 0.372 nan 8.370 nan 0.000 0.447 251 D N -0.374 120.005 120.400 -0.033 0.000 2.182 251 D HA -0.192 4.915 4.640 0.779 0.000 0.201 251 D C 1.509 177.747 176.300 -0.104 0.000 0.986 251 D CA 1.175 55.139 54.000 -0.059 0.000 0.847 251 D CB -0.050 40.716 40.800 -0.057 0.000 0.942 251 D HN 0.782 nan 8.370 nan 0.000 0.467 252 E N 0.656 120.791 120.200 -0.108 0.000 2.028 252 E HA -0.169 4.648 4.350 0.779 0.000 0.191 252 E C 1.939 178.400 176.600 -0.231 0.000 0.988 252 E CA 0.789 57.068 56.400 -0.202 0.000 0.799 252 E CB -0.032 29.585 29.700 -0.137 0.000 0.755 252 E HN 0.092 nan 8.360 nan 0.000 0.447 253 N N 0.542 119.221 118.700 -0.035 0.000 2.289 253 N HA -0.146 5.061 4.740 0.779 0.000 0.184 253 N C 2.002 177.516 175.510 0.008 0.000 1.016 253 N CA 0.888 53.991 53.050 0.087 0.000 0.872 253 N CB -0.044 38.505 38.487 0.103 0.000 0.973 253 N HN 0.295 nan 8.380 nan 0.000 0.433 254 I N 1.105 121.645 120.570 -0.051 0.000 2.179 254 I HA -0.255 4.382 4.170 0.779 0.000 0.242 254 I C 2.790 178.832 176.117 -0.126 0.000 1.088 254 I CA 0.830 62.092 61.300 -0.064 0.000 1.357 254 I CB -0.371 37.599 38.000 -0.050 0.000 1.051 254 I HN 0.204 nan 8.210 nan 0.000 0.409 255 R N 0.765 121.152 120.500 -0.188 0.000 2.081 255 R HA -0.223 4.584 4.340 0.779 0.000 0.235 255 R C 2.373 178.565 176.300 -0.181 0.000 1.131 255 R CA 1.835 57.791 56.100 -0.239 0.000 0.960 255 R CB -0.534 29.583 30.300 -0.306 0.000 0.856 255 R HN 0.236 nan 8.270 nan 0.000 0.436 256 Y N 1.571 121.805 120.300 -0.109 0.000 2.165 256 Y HA -0.188 4.829 4.550 0.779 0.000 0.286 256 Y C 2.730 178.510 175.900 -0.199 0.000 1.155 256 Y CA 1.222 59.256 58.100 -0.110 0.000 1.164 256 Y CB -0.536 37.882 38.460 -0.070 0.000 0.978 256 Y HN 0.130 nan 8.280 nan 0.000 0.513 257 Q N -0.135 119.605 119.800 -0.099 0.000 2.084 257 Q HA -0.150 4.657 4.340 0.779 0.000 0.202 257 Q C 2.514 178.062 176.000 -0.753 0.000 0.978 257 Q CA 1.447 57.000 55.803 -0.416 0.000 0.844 257 Q CB -0.683 27.867 28.738 -0.313 0.000 0.898 257 Q HN 0.537 nan 8.270 nan 0.000 0.426 258 I N 0.414 120.736 120.570 -0.412 0.000 2.252 258 I HA -0.249 4.388 4.170 0.779 0.000 0.245 258 I C 2.248 178.218 176.117 -0.246 0.000 1.102 258 I CA 0.797 61.889 61.300 -0.348 0.000 1.385 258 I CB -0.236 37.495 38.000 -0.450 0.000 1.064 258 I HN 0.094 nan 8.210 nan 0.000 0.414 259 I N 0.221 120.696 120.570 -0.158 0.000 2.208 259 I HA -0.323 4.314 4.170 0.779 0.000 0.245 259 I C 2.462 178.580 176.117 0.001 0.000 1.097 259 I CA 1.632 62.925 61.300 -0.012 0.000 1.363 259 I CB -0.685 37.379 38.000 0.106 0.000 1.051 259 I HN 0.261 nan 8.210 nan 0.000 0.413 260 T N 0.877 115.358 114.554 -0.122 0.000 2.746 260 T HA -0.153 4.664 4.350 0.779 0.000 0.267 260 T C 1.665 176.314 174.700 -0.085 0.000 1.039 260 T CA 1.489 63.508 62.100 -0.135 0.000 1.142 260 T CB -0.507 68.236 68.868 -0.209 0.000 0.866 260 T HN 0.245 nan 8.240 nan 0.000 0.444 261 F N 1.182 121.156 119.950 0.039 0.000 2.161 261 F HA -0.050 4.945 4.527 0.779 0.000 0.300 261 F C 2.132 177.967 175.800 0.058 0.000 1.089 261 F CA 0.579 58.599 58.000 0.034 0.000 1.282 261 F CB -0.612 38.426 39.000 0.064 0.000 1.010 261 F HN 0.092 nan 8.300 nan 0.000 0.485 262 L N -0.415 120.968 121.223 0.267 0.000 2.217 262 L HA -0.135 4.672 4.340 0.779 0.000 0.211 262 L C 2.086 179.104 176.870 0.247 0.000 1.107 262 L CA 1.013 55.983 54.840 0.216 0.000 0.783 262 L CB -0.474 41.680 42.059 0.159 0.000 0.919 262 L HN 0.187 nan 8.230 nan 0.000 0.442 263 I N -0.488 120.172 120.570 0.150 0.000 2.852 263 I HA -0.053 4.584 4.170 0.779 0.000 0.264 263 I C 2.424 178.502 176.117 -0.066 0.000 1.179 263 I CA 0.773 62.134 61.300 0.102 0.000 1.480 263 I CB -0.026 38.056 38.000 0.137 0.000 1.111 263 I HN 0.130 nan 8.210 nan 0.000 0.441 264 A N -0.203 122.530 122.820 -0.144 0.000 2.035 264 A HA 0.350 5.137 4.320 0.779 0.000 0.208 264 A C 1.828 179.346 177.584 -0.111 0.000 1.206 264 A CA 0.786 52.618 52.037 -0.342 0.000 0.773 264 A CB -0.254 18.417 19.000 -0.549 0.000 0.878 264 A HN 0.328 nan 8.150 nan 0.000 0.469 265 G N -1.274 107.544 108.800 0.029 0.000 4.222 265 G HA2 0.413 4.841 3.960 0.779 0.000 0.301 265 G HA3 0.413 4.841 3.960 0.779 0.000 0.301 265 G C 0.405 175.408 174.900 0.171 0.000 1.171 265 G CA 0.692 45.836 45.100 0.074 0.000 0.937 265 G HN 0.621 nan 8.290 nan 0.000 0.557 266 H N -1.618 117.479 119.070 0.044 0.000 1.775 266 H HA 0.123 5.146 4.556 0.779 0.000 0.164 266 H C 1.391 176.746 175.328 0.044 0.000 0.968 266 H CA 0.479 56.558 56.048 0.052 0.000 1.007 266 H CB 0.266 30.044 29.762 0.028 0.000 0.967 266 H HN 0.146 nan 8.280 nan 0.000 0.327 267 E N 1.553 121.317 120.200 -0.728 0.000 2.106 267 E HA -0.085 4.733 4.350 0.779 0.000 0.192 267 E C 2.180 178.689 176.600 -0.152 0.000 0.984 267 E CA 2.442 58.540 56.400 -0.503 0.000 0.806 267 E CB -0.215 29.238 29.700 -0.412 0.000 0.750 267 E HN 0.681 nan 8.360 nan 0.000 0.458 268 T N -2.713 111.798 114.554 -0.070 0.000 2.746 268 T HA -0.146 4.671 4.350 0.779 0.000 0.267 268 T C 1.994 176.741 174.700 0.078 0.000 1.039 268 T CA 1.757 63.870 62.100 0.022 0.000 1.142 268 T CB -0.832 68.054 68.868 0.030 0.000 0.866 268 T HN 0.024 nan 8.240 nan 0.000 0.444 269 T N 1.552 116.162 114.554 0.092 0.000 2.857 269 T HA -0.026 4.791 4.350 0.779 0.000 0.266 269 T C 2.328 177.104 174.700 0.127 0.000 1.048 269 T CA 1.226 63.417 62.100 0.151 0.000 1.139 269 T CB -0.545 68.441 68.868 0.196 0.000 0.874 269 T HN 0.464 nan 8.240 nan 0.000 0.455 270 S N 0.623 116.365 115.700 0.070 0.000 2.356 270 S HA -0.072 4.865 4.470 0.779 0.000 0.223 270 S C 2.404 177.036 174.600 0.053 0.000 1.032 270 S CA 1.690 59.919 58.200 0.048 0.000 1.005 270 S CB -0.892 62.289 63.200 -0.032 0.000 0.867 270 S HN 0.599 nan 8.310 nan 0.000 0.449 271 G N 1.840 110.675 108.800 0.057 0.000 2.446 271 G HA2 -0.188 4.239 3.960 0.779 0.000 0.217 271 G HA3 -0.188 4.239 3.960 0.779 0.000 0.217 271 G C 1.390 176.453 174.900 0.272 0.000 1.168 271 G CA 1.185 46.349 45.100 0.107 0.000 0.771 271 G HN 0.504 nan 8.290 nan 0.000 0.551 272 L N 0.588 121.978 121.223 0.279 0.000 1.990 272 L HA -0.016 4.791 4.340 0.779 0.000 0.213 272 L C 2.717 179.757 176.870 0.285 0.000 1.072 272 L CA 1.626 56.656 54.840 0.316 0.000 0.755 272 L CB -0.775 41.426 42.059 0.238 0.000 0.889 272 L HN 0.230 nan 8.230 nan 0.000 0.432 273 L N -0.945 120.400 121.223 0.204 0.000 2.083 273 L HA -0.208 4.599 4.340 0.779 0.000 0.209 273 L C 2.435 179.406 176.870 0.169 0.000 1.083 273 L CA 1.439 56.386 54.840 0.178 0.000 0.752 273 L CB -0.531 41.615 42.059 0.144 0.000 0.899 273 L HN 0.299 nan 8.230 nan 0.000 0.433 274 S N -0.696 115.074 115.700 0.116 0.000 2.371 274 S HA -0.090 4.847 4.470 0.779 0.000 0.224 274 S C 1.758 176.348 174.600 -0.017 0.000 1.029 274 S CA 1.015 59.253 58.200 0.062 0.000 0.978 274 S CB -0.349 62.801 63.200 -0.082 0.000 0.833 274 S HN 0.206 nan 8.310 nan 0.000 0.466 275 F N 2.188 122.172 119.950 0.056 0.000 2.134 275 F HA -0.061 4.928 4.527 0.770 0.000 0.299 275 F C 2.602 178.502 175.800 0.167 0.000 1.097 275 F CA 0.724 58.742 58.000 0.030 0.000 1.264 275 F CB -0.942 38.176 39.000 0.197 0.000 1.001 275 F HN 0.178 nan 8.300 nan 0.000 0.479 276 A N -0.278 122.786 122.820 0.407 0.000 1.877 276 A HA -0.162 4.625 4.320 0.779 0.000 0.216 276 A C 2.119 179.824 177.584 0.202 0.000 1.186 276 A CA 1.534 53.779 52.037 0.346 0.000 0.620 276 A CB -1.130 18.050 19.000 0.300 0.000 0.822 276 A HN 0.325 nan 8.150 nan 0.000 0.443 277 L N -1.389 119.939 121.223 0.174 0.000 2.083 277 L HA -0.146 4.661 4.340 0.779 0.000 0.209 277 L C 2.286 179.225 176.870 0.115 0.000 1.083 277 L CA 2.372 57.283 54.840 0.119 0.000 0.752 277 L CB -0.992 41.136 42.059 0.115 0.000 0.899 277 L HN 0.563 nan 8.230 nan 0.000 0.433 278 Y N -0.615 119.580 120.300 -0.175 0.000 2.070 278 Y HA -0.338 4.681 4.550 0.783 0.000 0.280 278 Y C 2.203 177.838 175.900 -0.442 0.000 1.148 278 Y CA 2.174 59.856 58.100 -0.695 0.000 1.125 278 Y CB -0.710 37.027 38.460 -1.205 0.000 0.975 278 Y HN 0.181 nan 8.280 nan 0.000 0.492 279 F N 0.213 119.961 119.950 -0.337 0.000 2.161 279 F HA -0.243 4.743 4.527 0.765 0.000 0.300 279 F C 2.243 177.717 175.800 -0.544 0.000 1.089 279 F CA 1.544 59.126 58.000 -0.698 0.000 1.282 279 F CB -0.959 37.163 39.000 -1.463 0.000 1.010 279 F HN 0.101 nan 8.300 nan 0.000 0.485 280 L N -0.215 120.938 121.223 -0.116 0.000 1.994 280 L HA -0.192 4.616 4.340 0.779 0.000 0.208 280 L C 2.542 179.408 176.870 -0.007 0.000 1.071 280 L CA 1.489 56.342 54.840 0.021 0.000 0.745 280 L CB -1.135 40.981 42.059 0.095 0.000 0.892 280 L HN 0.158 nan 8.230 nan 0.000 0.431 281 V N -3.263 116.621 119.914 -0.049 0.000 2.913 281 V HA -0.122 4.465 4.120 0.779 0.000 0.260 281 V C 2.109 178.139 176.094 -0.106 0.000 1.098 281 V CA 1.300 63.590 62.300 -0.016 0.000 1.121 281 V CB -0.625 31.243 31.823 0.076 0.000 0.714 281 V HN 0.338 nan 8.190 nan 0.000 0.487 282 K N 1.011 121.260 120.400 -0.251 0.000 2.426 282 K HA 0.207 4.994 4.320 0.779 0.000 0.193 282 K C 0.228 176.783 176.600 -0.075 0.000 1.028 282 K CA 0.234 56.382 56.287 -0.233 0.000 1.047 282 K CB -0.042 32.180 32.500 -0.464 0.000 0.821 282 K HN 0.569 nan 8.250 nan 0.000 0.513 283 N N 1.173 119.861 118.700 -0.020 0.000 2.752 283 N HA 0.141 5.348 4.740 0.779 0.000 0.260 283 N C -2.434 173.114 175.510 0.063 0.000 1.562 283 N CA -1.107 51.984 53.050 0.067 0.000 0.788 283 N CB 1.732 40.339 38.487 0.200 0.000 1.192 283 N HN -0.175 nan 8.380 nan 0.000 0.503 284 P HA -0.144 nan 4.420 nan 0.000 0.217 284 P C 0.867 178.168 177.300 0.001 0.000 1.148 284 P CA 1.485 64.560 63.100 -0.042 0.000 0.828 284 P CB 0.244 31.860 31.700 -0.140 0.000 0.783 285 H N -1.731 117.401 119.070 0.104 0.000 2.395 285 H HA -0.035 4.979 4.556 0.763 0.000 0.299 285 H C 1.809 177.207 175.328 0.116 0.000 1.070 285 H CA 0.508 56.611 56.048 0.091 0.000 1.356 285 H CB -0.336 29.475 29.762 0.082 0.000 1.401 285 H HN -0.094 nan 8.280 nan 0.000 0.524 286 V N 0.843 120.938 119.914 0.302 0.000 2.358 286 V HA -0.225 4.362 4.120 0.779 0.000 0.246 286 V C 2.389 178.671 176.094 0.313 0.000 1.047 286 V CA 1.476 63.993 62.300 0.362 0.000 1.035 286 V CB -0.497 31.608 31.823 0.471 0.000 0.658 286 V HN 0.348 nan 8.190 nan 0.000 0.452 287 L N 0.512 121.878 121.223 0.238 0.000 2.012 287 L HA -0.287 4.520 4.340 0.779 0.000 0.210 287 L C 2.774 179.744 176.870 0.168 0.000 1.073 287 L CA 2.423 57.388 54.840 0.208 0.000 0.748 287 L CB -0.336 41.827 42.059 0.173 0.000 0.891 287 L HN 0.566 nan 8.230 nan 0.000 0.431 288 Q N -0.036 119.842 119.800 0.131 0.000 2.119 288 Q HA -0.244 4.564 4.340 0.779 0.000 0.201 288 Q C 1.940 177.952 176.000 0.020 0.000 0.972 288 Q CA 1.857 57.712 55.803 0.087 0.000 0.847 288 Q CB -0.385 28.409 28.738 0.094 0.000 0.903 288 Q HN 0.377 nan 8.270 nan 0.000 0.433 289 K N 0.347 120.720 120.400 -0.045 0.000 2.026 289 K HA -0.048 4.740 4.320 0.779 0.000 0.208 289 K C 2.218 178.655 176.600 -0.272 0.000 1.048 289 K CA 1.370 57.481 56.287 -0.293 0.000 0.929 289 K CB -0.388 31.710 32.500 -0.670 0.000 0.713 289 K HN 0.359 nan 8.250 nan 0.000 0.439 290 A N 1.463 124.272 122.820 -0.019 0.000 1.902 290 A HA -0.111 4.676 4.320 0.779 0.000 0.217 290 A C 2.373 180.039 177.584 0.136 0.000 1.181 290 A CA 1.828 53.989 52.037 0.207 0.000 0.623 290 A CB -0.732 18.486 19.000 0.364 0.000 0.818 290 A HN 0.338 nan 8.150 nan 0.000 0.443 291 A N -0.374 122.520 122.820 0.123 0.000 1.877 291 A HA -0.206 4.582 4.320 0.779 0.000 0.216 291 A C 2.084 179.700 177.584 0.054 0.000 1.186 291 A CA 1.908 54.010 52.037 0.109 0.000 0.620 291 A CB -0.541 18.533 19.000 0.124 0.000 0.822 291 A HN 0.524 nan 8.150 nan 0.000 0.443 292 E N 0.255 120.467 120.200 0.019 0.000 2.085 292 E HA -0.260 4.557 4.350 0.779 0.000 0.194 292 E C 1.933 178.532 176.600 -0.003 0.000 0.994 292 E CA 1.782 58.179 56.400 -0.005 0.000 0.801 292 E CB -0.294 29.388 29.700 -0.031 0.000 0.743 292 E HN 0.779 nan 8.360 nan 0.000 0.453 293 E N -0.235 119.966 120.200 0.002 0.000 2.072 293 E HA -0.147 4.670 4.350 0.779 0.000 0.191 293 E C 1.995 178.621 176.600 0.043 0.000 0.985 293 E CA 1.048 57.464 56.400 0.027 0.000 0.801 293 E CB -0.147 29.595 29.700 0.069 0.000 0.750 293 E HN 0.278 nan 8.360 nan 0.000 0.452 294 A N 1.172 124.028 122.820 0.060 0.000 1.933 294 A HA -0.107 4.680 4.320 0.779 0.000 0.218 294 A C 2.359 179.953 177.584 0.017 0.000 1.175 294 A CA 1.834 53.904 52.037 0.054 0.000 0.628 294 A CB -0.696 18.355 19.000 0.086 0.000 0.814 294 A HN 0.420 nan 8.150 nan 0.000 0.444 295 A N -0.201 122.621 122.820 0.003 0.000 1.873 295 A HA -0.116 4.671 4.320 0.779 0.000 0.215 295 A C 2.233 179.808 177.584 -0.016 0.000 1.186 295 A CA 1.669 53.692 52.037 -0.023 0.000 0.616 295 A CB -0.484 18.500 19.000 -0.027 0.000 0.823 295 A HN 0.561 nan 8.150 nan 0.000 0.442 296 R N -0.606 119.890 120.500 -0.005 0.000 2.120 296 R HA -0.075 4.733 4.340 0.779 0.000 0.234 296 R C 1.567 177.868 176.300 0.002 0.000 1.123 296 R CA 1.863 57.961 56.100 -0.003 0.000 0.975 296 R CB -0.208 30.092 30.300 -0.001 0.000 0.866 296 R HN 0.305 nan 8.270 nan 0.000 0.446 297 V N 0.543 120.462 119.914 0.009 0.000 2.581 297 V HA 0.025 4.613 4.120 0.779 0.000 0.240 297 V C 1.226 177.327 176.094 0.012 0.000 1.054 297 V CA 0.632 62.940 62.300 0.013 0.000 1.076 297 V CB 0.066 31.902 31.823 0.022 0.000 0.748 297 V HN 0.207 nan 8.190 nan 0.000 0.474 298 L N 2.366 123.596 121.223 0.012 0.000 2.437 298 L HA 0.099 4.906 4.340 0.779 0.000 0.243 298 L C 1.508 178.377 176.870 -0.001 0.000 1.346 298 L CA -0.144 54.705 54.840 0.015 0.000 1.233 298 L CB 0.252 42.325 42.059 0.023 0.000 1.436 298 L HN 0.309 nan 8.230 nan 0.000 0.416 299 V N -3.635 116.281 119.914 0.003 0.000 2.809 299 V HA -0.019 4.568 4.120 0.779 0.000 0.256 299 V C 0.767 176.862 176.094 0.003 0.000 1.080 299 V CA 0.844 63.143 62.300 -0.003 0.000 1.102 299 V CB -0.449 31.374 31.823 0.001 0.000 0.705 299 V HN 0.427 nan 8.190 nan 0.000 0.475 300 D N 0.964 121.375 120.400 0.018 0.000 2.268 300 D HA 0.354 5.461 4.640 0.779 0.000 0.249 300 D C -1.603 174.722 176.300 0.042 0.000 1.008 300 D CA -1.821 52.196 54.000 0.028 0.000 0.939 300 D CB 1.619 42.442 40.800 0.038 0.000 1.170 300 D HN 0.051 nan 8.370 nan 0.000 0.468 301 P HA -0.110 nan 4.420 nan 0.000 0.216 301 P C 0.518 177.869 177.300 0.084 0.000 1.150 301 P CA 1.099 64.236 63.100 0.061 0.000 0.843 301 P CB 0.182 31.907 31.700 0.042 0.000 0.787 302 V N -5.445 114.514 119.914 0.075 0.000 2.735 302 V HA 0.634 5.221 4.120 0.779 0.000 0.310 302 V C -2.996 173.167 176.094 0.115 0.000 1.061 302 V CA -3.233 59.120 62.300 0.088 0.000 0.913 302 V CB 1.360 33.224 31.823 0.068 0.000 1.005 302 V HN -0.267 nan 8.190 nan 0.000 0.428 303 P HA 0.291 nan 4.420 nan 0.000 0.271 303 P C -0.049 177.421 177.300 0.283 0.000 1.216 303 P CA 0.207 63.410 63.100 0.171 0.000 0.776 303 P CB 0.668 32.468 31.700 0.166 0.000 0.881 304 S N 2.108 117.901 115.700 0.155 0.000 2.672 304 S HA 0.181 5.118 4.470 0.779 0.000 0.276 304 S C 0.923 175.404 174.600 -0.199 0.000 1.207 304 S CA -0.367 57.861 58.200 0.047 0.000 1.002 304 S CB 0.262 63.474 63.200 0.019 0.000 0.998 304 S HN 0.462 nan 8.310 nan 0.000 0.542 305 Y N 1.740 121.585 120.300 -0.759 0.000 2.081 305 Y HA -0.179 4.843 4.550 0.786 0.000 0.280 305 Y C 2.298 178.125 175.900 -0.121 0.000 1.163 305 Y CA 2.244 59.997 58.100 -0.578 0.000 1.135 305 Y CB -0.387 37.806 38.460 -0.445 0.000 0.970 305 Y HN 0.770 nan 8.280 nan 0.000 0.498 306 K N -0.260 120.099 120.400 -0.068 0.000 2.057 306 K HA -0.241 4.546 4.320 0.779 0.000 0.207 306 K C 2.150 178.690 176.600 -0.099 0.000 1.049 306 K CA 1.922 58.160 56.287 -0.083 0.000 0.931 306 K CB -0.206 32.303 32.500 0.015 0.000 0.714 306 K HN 0.529 nan 8.250 nan 0.000 0.440 307 Q N 0.123 119.889 119.800 -0.056 0.000 2.124 307 Q HA -0.146 4.662 4.340 0.779 0.000 0.202 307 Q C 2.090 178.062 176.000 -0.046 0.000 0.977 307 Q CA 1.314 57.100 55.803 -0.027 0.000 0.850 307 Q CB -0.034 28.711 28.738 0.012 0.000 0.901 307 Q HN 0.099 nan 8.270 nan 0.000 0.429 308 V N 1.307 121.173 119.914 -0.078 0.000 2.343 308 V HA -0.245 4.342 4.120 0.779 0.000 0.247 308 V C 1.993 178.002 176.094 -0.141 0.000 1.051 308 V CA 1.524 63.751 62.300 -0.121 0.000 1.036 308 V CB -0.401 31.287 31.823 -0.224 0.000 0.654 308 V HN 0.267 nan 8.190 nan 0.000 0.451 309 K N -0.019 120.264 120.400 -0.196 0.000 2.280 309 K HA -0.164 4.624 4.320 0.779 0.000 0.202 309 K C 1.982 178.544 176.600 -0.063 0.000 1.047 309 K CA 1.132 57.332 56.287 -0.145 0.000 0.942 309 K CB -0.372 32.010 32.500 -0.197 0.000 0.739 309 K HN 0.549 nan 8.250 nan 0.000 0.457 310 Q N 0.118 119.889 119.800 -0.047 0.000 2.435 310 Q HA 0.088 4.895 4.340 0.779 0.000 0.207 310 Q C 0.369 176.378 176.000 0.014 0.000 0.956 310 Q CA 0.085 55.883 55.803 -0.009 0.000 0.917 310 Q CB 0.136 28.872 28.738 -0.004 0.000 0.997 310 Q HN 0.243 nan 8.270 nan 0.000 0.497 311 L N 1.931 123.160 121.223 0.009 0.000 2.416 311 L HA 0.020 4.827 4.340 0.779 0.000 0.243 311 L C 1.535 178.442 176.870 0.062 0.000 1.373 311 L CA 0.035 54.901 54.840 0.044 0.000 1.227 311 L CB -0.200 41.880 42.059 0.034 0.000 1.428 311 L HN 0.108 nan 8.230 nan 0.000 0.425 312 K N 0.890 121.337 120.400 0.077 0.000 2.025 312 K HA -0.227 4.560 4.320 0.779 0.000 0.207 312 K C 1.919 178.573 176.600 0.090 0.000 1.049 312 K CA 1.481 57.812 56.287 0.073 0.000 0.933 312 K CB -0.024 32.523 32.500 0.078 0.000 0.714 312 K HN 0.402 nan 8.250 nan 0.000 0.438 313 Y N 0.979 121.300 120.300 0.036 0.000 2.242 313 Y HA -0.197 4.450 4.550 0.162 0.000 0.291 313 Y C 1.878 177.813 175.900 0.058 0.000 1.137 313 Y CA 1.199 59.327 58.100 0.047 0.000 1.181 313 Y CB 0.021 38.514 38.460 0.053 0.000 0.989 313 Y HN -0.153 nan 8.280 nan 0.000 0.527 314 V N -0.266 119.761 119.914 0.188 0.000 2.332 314 V HA -0.311 4.277 4.120 0.779 0.000 0.248 314 V C 2.589 178.701 176.094 0.030 0.000 1.055 314 V CA 1.962 64.339 62.300 0.129 0.000 1.038 314 V CB -1.543 30.359 31.823 0.133 0.000 0.651 314 V HN 0.622 nan 8.190 nan 0.000 0.450 315 G N -0.719 108.083 108.800 0.004 0.000 2.440 315 G HA2 -0.298 4.130 3.960 0.779 0.000 0.218 315 G HA3 -0.298 4.130 3.960 0.779 0.000 0.218 315 G C 1.626 176.452 174.900 -0.124 0.000 1.154 315 G CA 1.233 46.315 45.100 -0.030 0.000 0.767 315 G HN 0.448 nan 8.290 nan 0.000 0.552 316 M N -0.154 119.329 119.600 -0.195 0.000 2.159 316 M HA -0.029 4.919 4.480 0.779 0.000 0.263 316 M C 2.668 178.758 176.300 -0.350 0.000 1.063 316 M CA 0.757 55.871 55.300 -0.310 0.000 1.110 316 M CB -0.248 32.127 32.600 -0.375 0.000 1.374 316 M HN 0.099 nan 8.290 nan 0.000 0.411 317 V N 0.743 120.494 119.914 -0.272 0.000 2.343 317 V HA -0.264 4.324 4.120 0.779 0.000 0.247 317 V C 2.224 178.368 176.094 0.083 0.000 1.051 317 V CA 1.706 63.982 62.300 -0.039 0.000 1.036 317 V CB -0.524 31.386 31.823 0.145 0.000 0.654 317 V HN 0.452 nan 8.190 nan 0.000 0.451 318 L N -0.332 120.912 121.223 0.035 0.000 2.056 318 L HA -0.159 4.648 4.340 0.779 0.000 0.207 318 L C 2.191 179.059 176.870 -0.005 0.000 1.078 318 L CA 1.901 56.794 54.840 0.090 0.000 0.749 318 L CB -0.724 41.398 42.059 0.105 0.000 0.901 318 L HN 0.400 nan 8.230 nan 0.000 0.433 319 N N -0.465 118.090 118.700 -0.241 0.000 2.223 319 N HA -0.230 4.977 4.740 0.779 0.000 0.185 319 N C 1.770 176.940 175.510 -0.568 0.000 1.016 319 N CA 0.880 53.620 53.050 -0.517 0.000 0.863 319 N CB 0.047 37.723 38.487 -1.352 0.000 0.983 319 N HN 0.229 nan 8.380 nan 0.000 0.429 320 E N 1.032 120.954 120.200 -0.464 0.000 2.158 320 E HA 0.038 4.855 4.350 0.779 0.000 0.191 320 E C 1.769 178.315 176.600 -0.090 0.000 0.982 320 E CA 0.916 57.126 56.400 -0.317 0.000 0.823 320 E CB -0.150 29.139 29.700 -0.686 0.000 0.766 320 E HN 0.329 nan 8.360 nan 0.000 0.468 321 A N 0.613 123.558 122.820 0.210 0.000 1.902 321 A HA -0.107 4.680 4.320 0.779 0.000 0.217 321 A C 2.257 179.973 177.584 0.221 0.000 1.181 321 A CA 1.312 53.591 52.037 0.404 0.000 0.623 321 A CB -0.738 18.575 19.000 0.522 0.000 0.818 321 A HN 0.348 nan 8.150 nan 0.000 0.443 322 L N -1.039 120.275 121.223 0.151 0.000 2.131 322 L HA -0.161 4.647 4.340 0.779 0.000 0.210 322 L C 2.783 179.747 176.870 0.156 0.000 1.092 322 L CA 1.499 56.412 54.840 0.121 0.000 0.759 322 L CB -0.419 41.702 42.059 0.104 0.000 0.903 322 L HN 0.498 nan 8.230 nan 0.000 0.435 323 R N 0.568 121.122 120.500 0.089 0.000 2.066 323 R HA -0.142 4.666 4.340 0.779 0.000 0.232 323 R C 2.300 178.524 176.300 -0.126 0.000 1.131 323 R CA 1.322 57.338 56.100 -0.140 0.000 0.955 323 R CB -0.125 29.915 30.300 -0.433 0.000 0.851 323 R HN 0.288 nan 8.270 nan 0.000 0.432 324 L N -1.161 119.914 121.223 -0.246 0.000 2.044 324 L HA -0.071 4.737 4.340 0.779 0.000 0.205 324 L C 0.607 176.976 176.870 -0.836 0.000 1.075 324 L CA 1.032 55.571 54.840 -0.501 0.000 0.747 324 L CB -0.054 41.769 42.059 -0.395 0.000 0.903 324 L HN 0.269 nan 8.230 nan 0.000 0.435 325 W N 0.268 121.485 121.300 -0.139 0.000 1.759 325 W HA 0.271 5.393 4.660 0.771 0.000 0.291 325 W C -2.180 174.149 176.519 -0.317 0.000 0.855 325 W CA -1.889 55.194 57.345 -0.437 0.000 2.167 325 W CB 0.400 29.070 29.460 -1.317 0.000 2.351 325 W HN -0.156 nan 8.180 nan 0.000 0.423 326 P HA -0.032 nan 4.420 nan 0.000 0.262 326 P C 1.023 178.344 177.300 0.035 0.000 1.199 326 P CA 0.835 63.940 63.100 0.008 0.000 0.763 326 P CB 1.232 32.913 31.700 -0.032 0.000 0.790 327 T N 0.015 114.591 114.554 0.038 0.000 3.088 327 T HA 0.158 4.976 4.350 0.779 0.000 0.259 327 T C 0.992 175.740 174.700 0.080 0.000 1.122 327 T CA 0.211 62.379 62.100 0.113 0.000 1.095 327 T CB 0.043 69.010 68.868 0.166 0.000 0.930 327 T HN 0.430 nan 8.240 nan 0.000 0.508 328 A N 3.290 126.133 122.820 0.038 0.000 2.690 328 A HA 0.573 5.361 4.320 0.779 0.000 0.342 328 A C -1.347 176.281 177.584 0.073 0.000 1.410 328 A CA -1.567 50.514 52.037 0.072 0.000 0.958 328 A CB 0.795 19.845 19.000 0.082 0.000 1.153 328 A HN 0.241 nan 8.150 nan 0.000 0.497 329 P HA 0.161 nan 4.420 nan 0.000 0.240 329 P C 0.340 177.650 177.300 0.017 0.000 1.190 329 P CA 0.879 64.004 63.100 0.042 0.000 0.781 329 P CB 0.469 32.217 31.700 0.079 0.000 0.931 330 A N 0.152 123.001 122.820 0.049 0.000 2.435 330 A HA 0.706 5.494 4.320 0.779 0.000 0.304 330 A C -0.999 176.633 177.584 0.081 0.000 1.064 330 A CA -0.625 51.400 52.037 -0.020 0.000 0.727 330 A CB 1.082 20.066 19.000 -0.025 0.000 1.284 330 A HN 0.094 nan 8.150 nan 0.000 0.415 331 F N -0.192 119.700 119.950 -0.097 0.000 2.613 331 F HA 0.878 5.871 4.527 0.777 0.000 0.314 331 F C -0.177 175.520 175.800 -0.170 0.000 1.075 331 F CA -0.974 56.950 58.000 -0.127 0.000 0.945 331 F CB 1.531 40.466 39.000 -0.108 0.000 1.310 331 F HN 0.513 nan 8.300 nan 0.000 0.467 332 S N 1.495 117.190 115.700 -0.008 0.000 2.532 332 S HA 0.906 5.843 4.470 0.779 0.000 0.301 332 S C -1.242 173.342 174.600 -0.025 0.000 1.083 332 S CA -0.532 57.590 58.200 -0.129 0.000 1.025 332 S CB 1.063 64.176 63.200 -0.145 0.000 1.056 332 S HN 0.706 nan 8.310 nan 0.000 0.494 333 L N 3.196 124.387 121.223 -0.054 0.000 2.376 333 L HA 0.649 5.456 4.340 0.779 0.000 0.258 333 L C -1.380 175.575 176.870 0.143 0.000 1.013 333 L CA -1.140 53.720 54.840 0.034 0.000 0.822 333 L CB 1.952 43.986 42.059 -0.043 0.000 1.388 333 L HN 0.813 nan 8.230 nan 0.000 0.413 334 Y N -0.007 120.370 120.300 0.129 0.000 2.485 334 Y HA 0.883 5.900 4.550 0.779 0.000 0.345 334 Y C -0.307 175.725 175.900 0.221 0.000 0.998 334 Y CA -1.487 56.702 58.100 0.148 0.000 1.059 334 Y CB 1.424 39.953 38.460 0.115 0.000 1.234 334 Y HN 0.593 nan 8.280 nan 0.000 0.461 335 A N 3.752 126.705 122.820 0.221 0.000 2.409 335 A HA 0.302 5.089 4.320 0.779 0.000 0.267 335 A C 0.587 178.121 177.584 -0.084 0.000 1.127 335 A CA -0.620 51.370 52.037 -0.079 0.000 0.795 335 A CB 0.292 19.278 19.000 -0.023 0.000 1.061 335 A HN 1.002 nan 8.150 nan 0.000 0.502 336 K N 0.753 120.976 120.400 -0.295 0.000 2.155 336 K HA -0.000 4.787 4.320 0.779 0.000 0.203 336 K C 0.219 176.773 176.600 -0.077 0.000 1.052 336 K CA 1.051 57.261 56.287 -0.129 0.000 0.948 336 K CB 0.126 32.503 32.500 -0.204 0.000 0.728 336 K HN 0.720 nan 8.250 nan 0.000 0.448 337 E N 0.339 120.445 120.200 -0.156 0.000 2.416 337 E HA 0.156 4.973 4.350 0.779 0.000 0.273 337 E C -1.357 175.175 176.600 -0.113 0.000 0.935 337 E CA -0.775 55.560 56.400 -0.109 0.000 0.784 337 E CB 1.192 30.825 29.700 -0.112 0.000 1.301 337 E HN -0.048 nan 8.360 nan 0.000 0.454 338 D N 0.876 121.237 120.400 -0.066 0.000 2.571 338 D HA 0.189 5.297 4.640 0.779 0.000 0.231 338 D C -0.068 176.192 176.300 -0.067 0.000 1.133 338 D CA 1.101 55.074 54.000 -0.046 0.000 0.862 338 D CB 0.540 41.324 40.800 -0.027 0.000 1.179 338 D HN 0.188 nan 8.370 nan 0.000 0.474 339 T N 0.180 114.708 114.554 -0.044 0.000 2.786 339 T HA 0.383 5.200 4.350 0.779 0.000 0.316 339 T C -1.629 173.089 174.700 0.030 0.000 1.503 339 T CA -0.657 61.417 62.100 -0.043 0.000 1.019 339 T CB 1.017 69.793 68.868 -0.154 0.000 1.415 339 T HN -0.009 nan 8.240 nan 0.000 0.496 340 V N 3.495 123.437 119.914 0.046 0.000 2.384 340 V HA 0.599 5.187 4.120 0.779 0.000 0.287 340 V C -0.318 175.845 176.094 0.115 0.000 1.020 340 V CA -0.793 61.550 62.300 0.071 0.000 0.850 340 V CB 1.335 33.176 31.823 0.031 0.000 0.987 340 V HN 0.765 nan 8.190 nan 0.000 0.436 341 L N 4.875 126.198 121.223 0.167 0.000 2.276 341 L HA 0.723 5.530 4.340 0.779 0.000 0.286 341 L C 1.162 178.129 176.870 0.161 0.000 1.061 341 L CA 1.447 56.404 54.840 0.195 0.000 0.807 341 L CB 0.826 43.012 42.059 0.213 0.000 1.177 341 L HN 0.940 nan 8.230 nan 0.000 0.429 342 G N 3.161 112.030 108.800 0.114 0.000 2.186 342 G HA2 -0.208 4.219 3.960 0.779 0.000 0.266 342 G HA3 -0.208 4.219 3.960 0.779 0.000 0.266 342 G C 1.061 175.971 174.900 0.016 0.000 0.982 342 G CA 0.613 45.761 45.100 0.080 0.000 0.670 342 G HN 2.010 nan 8.290 nan 0.000 0.533 343 G N -1.166 107.636 108.800 0.003 0.000 2.159 343 G HA2 -0.223 4.205 3.960 0.779 0.000 0.256 343 G HA3 -0.223 4.205 3.960 0.779 0.000 0.256 343 G C 0.509 175.340 174.900 -0.115 0.000 0.977 343 G CA 1.360 46.436 45.100 -0.039 0.000 0.652 343 G HN 1.022 nan 8.290 nan 0.000 0.531 344 E N -1.943 118.124 120.200 -0.220 0.000 2.535 344 E HA 0.248 5.066 4.350 0.779 0.000 0.216 344 E C -0.517 175.755 176.600 -0.547 0.000 0.845 344 E CA -0.097 56.020 56.400 -0.471 0.000 1.306 344 E CB 0.719 29.916 29.700 -0.838 0.000 1.291 344 E HN 0.471 nan 8.360 nan 0.000 0.635 345 Y N 1.780 122.096 120.300 0.027 0.000 2.464 345 Y HA 0.361 5.378 4.550 0.779 0.000 0.326 345 Y C -2.512 173.410 175.900 0.036 0.000 0.969 345 Y CA -3.458 54.660 58.100 0.029 0.000 1.270 345 Y CB 0.741 39.216 38.460 0.025 0.000 1.103 345 Y HN -0.102 nan 8.280 nan 0.000 0.491 346 P HA 0.254 nan 4.420 nan 0.000 0.276 346 P C -0.677 176.685 177.300 0.105 0.000 1.230 346 P CA -0.042 63.113 63.100 0.092 0.000 0.776 346 P CB 1.155 32.887 31.700 0.054 0.000 0.888 347 L N 2.134 123.412 121.223 0.092 0.000 2.354 347 L HA 0.480 5.287 4.340 0.779 0.000 0.269 347 L C 0.618 177.517 176.870 0.048 0.000 1.005 347 L CA -0.860 54.032 54.840 0.087 0.000 0.819 347 L CB 1.953 44.093 42.059 0.136 0.000 1.311 347 L HN 0.279 nan 8.230 nan 0.000 0.423 348 E N 1.248 121.473 120.200 0.043 0.000 2.248 348 E HA 0.251 5.069 4.350 0.779 0.000 0.272 348 E C -0.800 175.815 176.600 0.026 0.000 1.008 348 E CA -1.013 55.401 56.400 0.023 0.000 0.856 348 E CB 1.820 31.532 29.700 0.020 0.000 1.120 348 E HN 0.325 nan 8.360 nan 0.000 0.397 349 K N 0.406 120.811 120.400 0.008 0.000 2.569 349 K HA -0.120 4.667 4.320 0.779 0.000 0.280 349 K C 0.866 177.496 176.600 0.049 0.000 0.984 349 K CA 1.404 57.702 56.287 0.019 0.000 1.064 349 K CB -0.117 32.382 32.500 -0.003 0.000 0.866 349 K HN 0.777 nan 8.250 nan 0.000 0.492 350 G N 2.929 111.802 108.800 0.121 0.000 2.253 350 G HA2 -0.252 4.176 3.960 0.779 0.000 0.251 350 G HA3 -0.252 4.176 3.960 0.779 0.000 0.251 350 G C -0.283 174.691 174.900 0.122 0.000 0.998 350 G CA 0.275 45.440 45.100 0.108 0.000 0.621 350 G HN 0.761 nan 8.290 nan 0.000 0.524 351 D N 2.073 122.539 120.400 0.110 0.000 2.525 351 D HA 0.374 5.481 4.640 0.779 0.000 0.235 351 D C 0.845 177.220 176.300 0.126 0.000 1.137 351 D CA 0.649 54.706 54.000 0.095 0.000 0.868 351 D CB 0.480 41.332 40.800 0.087 0.000 1.180 351 D HN 0.627 nan 8.370 nan 0.000 0.465 352 E N 1.231 121.467 120.200 0.059 0.000 2.242 352 E HA 0.548 5.365 4.350 0.779 0.000 0.275 352 E C -0.331 176.212 176.600 -0.094 0.000 1.002 352 E CA -0.669 55.740 56.400 0.016 0.000 0.841 352 E CB 1.460 31.148 29.700 -0.020 0.000 1.109 352 E HN 0.261 nan 8.360 nan 0.000 0.394 353 L N 2.091 123.218 121.223 -0.160 0.000 2.370 353 L HA 0.548 5.355 4.340 0.779 0.000 0.266 353 L C -0.566 176.052 176.870 -0.420 0.000 1.002 353 L CA -1.036 53.615 54.840 -0.315 0.000 0.818 353 L CB 1.556 43.404 42.059 -0.351 0.000 1.325 353 L HN 0.368 nan 8.230 nan 0.000 0.418 354 M N 2.502 121.742 119.600 -0.601 0.000 2.253 354 M HA 0.390 5.337 4.480 0.779 0.000 0.314 354 M C -0.821 175.135 176.300 -0.574 0.000 1.019 354 M CA -0.637 54.269 55.300 -0.657 0.000 0.932 354 M CB 2.126 34.089 32.600 -1.063 0.000 1.606 354 M HN 0.169 nan 8.290 nan 0.000 0.430 355 V N 4.768 124.286 119.914 -0.660 0.000 2.406 355 V HA 0.231 4.818 4.120 0.779 0.000 0.272 355 V C -0.148 175.667 176.094 -0.466 0.000 1.043 355 V CA -0.631 61.270 62.300 -0.665 0.000 0.915 355 V CB 1.306 32.423 31.823 -1.177 0.000 0.988 355 V HN 0.609 nan 8.190 nan 0.000 0.466 356 L N 6.710 127.779 121.223 -0.256 0.000 2.315 356 L HA 0.440 5.247 4.340 0.779 0.000 0.278 356 L C 0.943 177.706 176.870 -0.180 0.000 1.088 356 L CA 0.524 55.286 54.840 -0.130 0.000 0.899 356 L CB 0.385 42.435 42.059 -0.014 0.000 1.277 356 L HN 0.580 nan 8.230 nan 0.000 0.431 357 I N 4.735 125.171 120.570 -0.224 0.000 2.264 357 I HA -0.156 4.482 4.170 0.779 0.000 0.248 357 I C -0.601 175.243 176.117 -0.455 0.000 1.111 357 I CA 1.014 62.101 61.300 -0.354 0.000 1.382 357 I CB -1.031 36.775 38.000 -0.322 0.000 1.060 357 I HN 0.512 nan 8.210 nan 0.000 0.418 358 P HA -0.128 nan 4.420 nan 0.000 0.221 358 P C 1.521 178.703 177.300 -0.196 0.000 1.150 358 P CA 1.078 64.017 63.100 -0.269 0.000 0.800 358 P CB -0.003 31.547 31.700 -0.250 0.000 0.787 359 Q N -0.827 118.897 119.800 -0.127 0.000 2.137 359 Q HA -0.056 4.751 4.340 0.779 0.000 0.198 359 Q C 2.103 178.099 176.000 -0.007 0.000 0.960 359 Q CA 0.809 56.580 55.803 -0.054 0.000 0.847 359 Q CB -1.327 27.405 28.738 -0.011 0.000 0.915 359 Q HN 0.227 nan 8.270 nan 0.000 0.448 360 L N 0.831 122.037 121.223 -0.029 0.000 2.043 360 L HA -0.193 4.615 4.340 0.779 0.000 0.212 360 L C 1.790 178.828 176.870 0.280 0.000 1.075 360 L CA 1.943 56.832 54.840 0.083 0.000 0.752 360 L CB -0.608 41.459 42.059 0.014 0.000 0.891 360 L HN 0.206 nan 8.230 nan 0.000 0.432 361 H N -0.332 118.764 119.070 0.044 0.000 2.556 361 H HA 0.165 5.191 4.556 0.783 0.000 0.268 361 H C 1.311 176.432 175.328 -0.345 0.000 0.996 361 H CA 0.586 56.562 56.048 -0.120 0.000 1.157 361 H CB -0.039 29.607 29.762 -0.194 0.000 1.355 361 H HN 0.403 nan 8.280 nan 0.000 0.597 362 R N 0.279 120.770 120.500 -0.015 0.000 2.577 362 R HA 0.051 4.858 4.340 0.779 0.000 0.344 362 R C -0.266 176.093 176.300 0.099 0.000 1.037 362 R CA -0.207 55.867 56.100 -0.044 0.000 1.102 362 R CB 0.772 31.022 30.300 -0.083 0.000 1.313 362 R HN 0.014 nan 8.270 nan 0.000 0.561 363 D N 1.801 122.348 120.400 0.246 0.000 2.346 363 D HA -0.008 5.099 4.640 0.779 0.000 0.267 363 D C 0.618 177.066 176.300 0.248 0.000 1.320 363 D CA 0.459 54.599 54.000 0.235 0.000 0.951 363 D CB 0.816 41.756 40.800 0.233 0.000 1.079 363 D HN -0.004 nan 8.370 nan 0.000 0.509 364 K N 1.295 121.781 120.400 0.143 0.000 2.152 364 K HA -0.148 4.639 4.320 0.779 0.000 0.206 364 K C 1.933 178.579 176.600 0.077 0.000 1.048 364 K CA 1.630 57.983 56.287 0.110 0.000 0.933 364 K CB -0.008 32.533 32.500 0.068 0.000 0.721 364 K HN 0.556 nan 8.250 nan 0.000 0.447 365 T N -0.565 114.023 114.554 0.057 0.000 2.915 365 T HA -0.062 4.756 4.350 0.779 0.000 0.269 365 T C 1.761 176.442 174.700 -0.031 0.000 1.071 365 T CA 0.731 62.840 62.100 0.015 0.000 1.132 365 T CB -0.045 68.833 68.868 0.016 0.000 0.878 365 T HN -0.034 nan 8.240 nan 0.000 0.479 366 I N -1.028 119.515 120.570 -0.045 0.000 2.512 366 I HA 0.196 4.834 4.170 0.779 0.000 0.247 366 I C 1.906 177.817 176.117 -0.343 0.000 1.094 366 I CA 0.635 61.780 61.300 -0.259 0.000 1.427 366 I CB -1.035 36.716 38.000 -0.414 0.000 1.149 366 I HN 0.329 nan 8.210 nan 0.000 0.438 367 W N 1.474 122.740 121.300 -0.057 0.000 2.942 367 W HA 0.410 5.537 4.660 0.779 0.000 0.263 367 W C 1.220 177.685 176.519 -0.089 0.000 1.296 367 W CA 1.031 58.318 57.345 -0.097 0.000 1.504 367 W CB 0.029 29.427 29.460 -0.103 0.000 1.096 367 W HN 0.283 nan 8.180 nan 0.000 0.639 368 G N 0.589 109.459 108.800 0.116 0.000 2.525 368 G HA2 -0.232 4.196 3.960 0.779 0.000 0.685 368 G HA3 -0.232 4.196 3.960 0.779 0.000 0.685 368 G C -0.297 174.644 174.900 0.069 0.000 1.290 368 G CA -0.274 44.864 45.100 0.063 0.000 0.915 368 G HN -0.054 nan 8.290 nan 0.000 0.548 369 D N 0.096 120.521 120.400 0.041 0.000 2.347 369 D HA 0.097 5.204 4.640 0.779 0.000 0.213 369 D C 1.601 177.919 176.300 0.029 0.000 0.985 369 D CA 1.303 55.324 54.000 0.035 0.000 0.879 369 D CB 0.089 40.904 40.800 0.025 0.000 0.919 369 D HN 0.565 nan 8.370 nan 0.000 0.526 370 D N 0.178 120.594 120.400 0.026 0.000 2.690 370 D HA -0.060 5.047 4.640 0.779 0.000 0.236 370 D C 1.624 177.921 176.300 -0.005 0.000 1.218 370 D CA -0.100 53.909 54.000 0.015 0.000 0.829 370 D CB -0.412 40.395 40.800 0.013 0.000 1.009 370 D HN 0.101 nan 8.370 nan 0.000 0.482 371 V N -2.312 117.597 119.914 -0.009 0.000 2.720 371 V HA -0.154 4.433 4.120 0.779 0.000 0.256 371 V C 1.718 177.745 176.094 -0.111 0.000 1.082 371 V CA 1.130 63.389 62.300 -0.068 0.000 1.101 371 V CB -0.495 31.294 31.823 -0.056 0.000 0.693 371 V HN 0.079 nan 8.190 nan 0.000 0.479 372 E N 0.642 120.814 120.200 -0.047 0.000 2.435 372 E HA 0.084 4.902 4.350 0.779 0.000 0.195 372 E C 0.727 177.344 176.600 0.028 0.000 1.029 372 E CA 0.139 56.531 56.400 -0.014 0.000 0.865 372 E CB 0.132 29.854 29.700 0.036 0.000 0.833 372 E HN 0.796 nan 8.360 nan 0.000 0.510 373 E N 0.186 120.393 120.200 0.012 0.000 2.373 373 E HA 0.150 4.967 4.350 0.779 0.000 0.263 373 E C -0.783 175.823 176.600 0.010 0.000 1.073 373 E CA -0.413 56.019 56.400 0.052 0.000 0.894 373 E CB 0.749 30.474 29.700 0.041 0.000 1.008 373 E HN -0.099 nan 8.360 nan 0.000 0.420 374 F N 3.025 122.915 119.950 -0.099 0.000 2.334 374 F HA 0.289 5.241 4.527 0.708 0.000 0.367 374 F C -0.339 175.405 175.800 -0.094 0.000 1.115 374 F CA -0.405 57.465 58.000 -0.217 0.000 1.116 374 F CB 0.313 39.147 39.000 -0.277 0.000 1.230 374 F HN 0.191 nan 8.300 nan 0.000 0.484 375 R N 7.127 127.329 120.500 -0.497 0.000 2.607 375 R HA 0.196 5.004 4.340 0.779 0.000 0.278 375 R C -2.364 173.697 176.300 -0.399 0.000 1.637 375 R CA -1.476 54.438 56.100 -0.310 0.000 1.325 375 R CB 1.225 31.431 30.300 -0.157 0.000 1.211 375 R HN 0.358 nan 8.270 nan 0.000 0.565 376 P HA -0.216 nan 4.420 nan 0.000 0.221 376 P C 1.091 178.289 177.300 -0.170 0.000 1.145 376 P CA 1.076 63.941 63.100 -0.392 0.000 0.795 376 P CB 0.334 31.703 31.700 -0.551 0.000 0.775 377 E N 0.109 120.239 120.200 -0.116 0.000 2.478 377 E HA -0.139 4.678 4.350 0.779 0.000 0.198 377 E C 1.563 178.106 176.600 -0.095 0.000 1.046 377 E CA 0.608 56.982 56.400 -0.044 0.000 0.870 377 E CB -0.715 28.997 29.700 0.021 0.000 0.818 377 E HN 0.265 nan 8.360 nan 0.000 0.527 378 R N -0.273 120.119 120.500 -0.180 0.000 2.170 378 R HA -0.093 4.714 4.340 0.779 0.000 0.242 378 R C 0.935 176.932 176.300 -0.505 0.000 1.145 378 R CA 1.586 57.482 56.100 -0.341 0.000 0.984 378 R CB -0.301 29.704 30.300 -0.493 0.000 0.869 378 R HN 0.196 nan 8.270 nan 0.000 0.455 379 F N 0.210 120.071 119.950 -0.149 0.000 2.653 379 F HA 0.107 5.097 4.527 0.771 0.000 0.304 379 F C 1.823 177.560 175.800 -0.104 0.000 1.092 379 F CA -0.328 57.583 58.000 -0.149 0.000 1.279 379 F CB 0.187 39.055 39.000 -0.219 0.000 1.044 379 F HN 0.062 nan 8.300 nan 0.000 0.564 380 E N 0.080 120.298 120.200 0.029 0.000 2.110 380 E HA -0.206 4.611 4.350 0.779 0.000 0.193 380 E C 0.357 176.972 176.600 0.026 0.000 0.988 380 E CA 1.157 57.577 56.400 0.034 0.000 0.804 380 E CB -0.191 29.529 29.700 0.033 0.000 0.745 380 E HN 0.145 nan 8.360 nan 0.000 0.458 381 N N 1.105 119.802 118.700 -0.005 0.000 2.841 381 N HA 0.164 5.371 4.740 0.779 0.000 0.257 381 N C -2.068 173.429 175.510 -0.022 0.000 1.396 381 N CA -2.257 50.786 53.050 -0.011 0.000 0.823 381 N CB 1.429 39.901 38.487 -0.026 0.000 1.162 381 N HN -0.053 nan 8.380 nan 0.000 0.503 382 P HA -0.063 nan 4.420 nan 0.000 0.219 382 P C 0.888 178.191 177.300 0.004 0.000 1.146 382 P CA 0.842 63.965 63.100 0.039 0.000 0.808 382 P CB 0.437 32.193 31.700 0.093 0.000 0.779 383 S N -0.428 115.267 115.700 -0.007 0.000 2.547 383 S HA 0.039 4.977 4.470 0.779 0.000 0.235 383 S C 1.922 176.488 174.600 -0.057 0.000 0.980 383 S CA 0.833 59.020 58.200 -0.021 0.000 0.941 383 S CB -0.575 62.616 63.200 -0.014 0.000 0.763 383 S HN 0.216 nan 8.310 nan 0.000 0.532 384 A N 1.137 123.908 122.820 -0.083 0.000 2.067 384 A HA 0.171 4.958 4.320 0.779 0.000 0.217 384 A C 0.718 178.187 177.584 -0.192 0.000 1.156 384 A CA 0.272 52.233 52.037 -0.126 0.000 0.683 384 A CB -0.168 18.752 19.000 -0.132 0.000 0.808 384 A HN 0.355 nan 8.150 nan 0.000 0.455 385 I N 1.785 122.235 120.570 -0.200 0.000 2.581 385 I HA 0.139 4.776 4.170 0.779 0.000 0.285 385 I C -2.292 173.714 176.117 -0.186 0.000 1.129 385 I CA -2.629 58.509 61.300 -0.271 0.000 1.397 385 I CB -0.646 37.254 38.000 -0.167 0.000 1.399 385 I HN 0.031 nan 8.210 nan 0.000 0.537 386 P HA 0.047 nan 4.420 nan 0.000 0.269 386 P C -0.136 177.109 177.300 -0.092 0.000 1.217 386 P CA -0.405 62.606 63.100 -0.148 0.000 0.783 386 P CB 0.363 31.962 31.700 -0.168 0.000 0.898 387 Q N 1.199 120.945 119.800 -0.091 0.000 2.304 387 Q HA -0.093 4.714 4.340 0.779 0.000 0.301 387 Q C 0.471 176.419 176.000 -0.087 0.000 1.063 387 Q CA 0.875 56.577 55.803 -0.169 0.000 0.947 387 Q CB -0.580 28.033 28.738 -0.209 0.000 1.201 387 Q HN 0.606 nan 8.270 nan 0.000 0.389 388 H N -0.388 118.742 119.070 0.100 0.000 2.921 388 H HA -0.263 4.761 4.556 0.779 0.000 0.281 388 H C 0.737 176.165 175.328 0.167 0.000 1.165 388 H CA 0.569 56.694 56.048 0.128 0.000 1.151 388 H CB -1.095 28.723 29.762 0.093 0.000 1.311 388 H HN 0.694 nan 8.280 nan 0.000 0.361 389 A N -0.189 122.780 122.820 0.249 0.000 2.147 389 A HA 0.257 5.044 4.320 0.779 0.000 0.211 389 A C 0.390 178.357 177.584 0.639 0.000 1.160 389 A CA 0.536 52.753 52.037 0.300 0.000 0.781 389 A CB 0.445 19.444 19.000 -0.003 0.000 0.842 389 A HN 0.272 nan 8.150 nan 0.000 0.475 390 F N 0.491 120.693 119.950 0.420 0.000 2.577 390 F HA 0.500 5.496 4.527 0.782 0.000 0.344 390 F C -0.318 175.754 175.800 0.454 0.000 1.145 390 F CA -1.131 57.162 58.000 0.489 0.000 0.996 390 F CB 1.278 40.549 39.000 0.452 0.000 1.248 390 F HN -0.101 nan 8.300 nan 0.000 0.447 391 K N 7.138 127.682 120.400 0.240 0.000 3.278 391 K HA 0.208 4.995 4.320 0.779 0.000 0.200 391 K C -2.251 174.310 176.600 -0.066 0.000 1.107 391 K CA -1.078 55.254 56.287 0.076 0.000 0.923 391 K CB 0.959 33.602 32.500 0.239 0.000 0.787 391 K HN 0.316 nan 8.250 nan 0.000 0.481 392 P HA -0.055 nan 4.420 nan 0.000 0.237 392 P C 0.174 177.108 177.300 -0.610 0.000 1.178 392 P CA 0.658 63.504 63.100 -0.423 0.000 0.766 392 P CB 0.031 31.353 31.700 -0.629 0.000 0.876 393 F N 0.035 119.912 119.950 -0.123 0.000 2.772 393 F HA 0.467 5.458 4.527 0.773 0.000 0.302 393 F C 1.694 177.399 175.800 -0.159 0.000 1.136 393 F CA 0.241 58.184 58.000 -0.095 0.000 1.322 393 F CB -0.066 38.890 39.000 -0.073 0.000 0.967 393 F HN 0.025 nan 8.300 nan 0.000 0.513 394 G N 1.332 110.023 108.800 -0.182 0.000 2.598 394 G HA2 -0.283 4.144 3.960 0.779 0.000 0.244 394 G HA3 -0.283 4.144 3.960 0.779 0.000 0.244 394 G C -0.704 173.961 174.900 -0.392 0.000 1.302 394 G CA -0.301 44.422 45.100 -0.629 0.000 0.903 394 G HN 0.477 nan 8.290 nan 0.000 0.575 395 N N 0.183 118.620 118.700 -0.438 0.000 2.264 395 N HA 0.534 5.741 4.740 0.779 0.000 0.288 395 N C 0.766 176.226 175.510 -0.084 0.000 1.094 395 N CA 0.943 53.892 53.050 -0.168 0.000 0.817 395 N CB 1.588 39.998 38.487 -0.128 0.000 1.604 395 N HN 2.392 nan 8.380 nan 0.000 0.473 396 G N 2.568 111.377 108.800 0.015 0.000 2.582 396 G HA2 -0.398 4.029 3.960 0.779 0.000 0.288 396 G HA3 -0.398 4.029 3.960 0.779 0.000 0.288 396 G C 0.726 175.657 174.900 0.053 0.000 1.247 396 G CA 0.879 46.002 45.100 0.039 0.000 0.972 396 G HN 0.816 nan 8.290 nan 0.000 0.557 397 Q N -0.357 119.471 119.800 0.047 0.000 2.291 397 Q HA 0.015 4.822 4.340 0.779 0.000 0.206 397 Q C 1.843 177.906 176.000 0.105 0.000 0.976 397 Q CA 1.529 57.400 55.803 0.113 0.000 0.875 397 Q CB 0.016 28.807 28.738 0.088 0.000 0.927 397 Q HN 0.454 nan 8.270 nan 0.000 0.450 398 R N 0.697 121.160 120.500 -0.061 0.000 2.426 398 R HA 0.395 5.202 4.340 0.779 0.000 0.263 398 R C 0.054 176.330 176.300 -0.040 0.000 0.961 398 R CA 0.425 56.471 56.100 -0.091 0.000 1.086 398 R CB 0.065 30.198 30.300 -0.278 0.000 1.186 398 R HN 0.328 nan 8.270 nan 0.000 0.537 399 A N 0.304 123.132 122.820 0.013 0.000 2.272 399 A HA 0.150 4.938 4.320 0.779 0.000 0.275 399 A C 0.124 177.747 177.584 0.065 0.000 1.096 399 A CA -0.481 51.553 52.037 -0.005 0.000 0.822 399 A CB 0.510 19.519 19.000 0.014 0.000 1.088 399 A HN 0.420 nan 8.150 nan 0.000 0.495 400 C N 2.231 121.575 119.300 0.074 0.000 2.648 400 C HA 0.306 5.233 4.460 0.779 0.000 0.406 400 C C -0.605 174.335 174.990 -0.084 0.000 1.406 400 C CA -0.787 58.268 59.018 0.062 0.000 1.610 400 C CB -0.482 27.383 27.740 0.207 0.000 2.451 400 C HN 0.642 nan 8.230 nan 0.000 0.608 401 P HA 0.100 nan 4.420 nan 0.000 0.229 401 P C 1.114 177.841 177.300 -0.955 0.000 1.160 401 P CA 1.250 64.085 63.100 -0.441 0.000 0.777 401 P CB 0.002 31.468 31.700 -0.390 0.000 0.814 402 G N -0.046 108.342 108.800 -0.688 0.000 3.141 402 G HA2 -0.075 4.352 3.960 0.779 0.000 0.218 402 G HA3 -0.075 4.352 3.960 0.779 0.000 0.218 402 G C 1.396 176.153 174.900 -0.239 0.000 1.170 402 G CA -0.068 44.678 45.100 -0.590 0.000 0.769 402 G HN 0.289 nan 8.290 nan 0.000 0.546 403 Q N 0.083 119.663 119.800 -0.367 0.000 2.030 403 Q HA -0.235 4.572 4.340 0.779 0.000 0.204 403 Q C 2.382 178.176 176.000 -0.343 0.000 0.986 403 Q CA 1.924 57.327 55.803 -0.668 0.000 0.843 403 Q CB -0.037 28.116 28.738 -0.976 0.000 0.904 403 Q HN 0.432 nan 8.270 nan 0.000 0.420 404 Q N -0.287 119.428 119.800 -0.140 0.000 2.124 404 Q HA -0.133 4.674 4.340 0.779 0.000 0.202 404 Q C 1.665 177.789 176.000 0.207 0.000 0.977 404 Q CA 1.652 57.481 55.803 0.044 0.000 0.850 404 Q CB -0.371 28.425 28.738 0.097 0.000 0.901 404 Q HN 0.421 nan 8.270 nan 0.000 0.429 405 F N 0.722 120.737 119.950 0.110 0.000 2.069 405 F HA -0.233 4.762 4.527 0.780 0.000 0.298 405 F C 2.074 177.974 175.800 0.166 0.000 1.113 405 F CA 1.547 59.659 58.000 0.188 0.000 1.214 405 F CB -0.594 38.526 39.000 0.199 0.000 0.978 405 F HN 0.074 nan 8.300 nan 0.000 0.474 406 A N 0.359 123.448 122.820 0.448 0.000 1.902 406 A HA -0.141 4.646 4.320 0.779 0.000 0.217 406 A C 2.305 180.039 177.584 0.251 0.000 1.181 406 A CA 1.841 54.098 52.037 0.366 0.000 0.623 406 A CB -1.174 18.033 19.000 0.346 0.000 0.818 406 A HN 0.505 nan 8.150 nan 0.000 0.443 407 L N -1.926 119.411 121.223 0.191 0.000 2.109 407 L HA -0.144 4.663 4.340 0.779 0.000 0.207 407 L C 2.590 179.533 176.870 0.122 0.000 1.086 407 L CA 1.608 56.541 54.840 0.155 0.000 0.760 407 L CB -0.628 41.493 42.059 0.102 0.000 0.910 407 L HN 0.618 nan 8.230 nan 0.000 0.437 408 H N 0.249 119.355 119.070 0.061 0.000 2.270 408 H HA -0.224 4.804 4.556 0.786 0.000 0.299 408 H C 2.272 177.611 175.328 0.018 0.000 1.077 408 H CA 2.194 58.265 56.048 0.037 0.000 1.294 408 H CB 0.139 29.933 29.762 0.054 0.000 1.371 408 H HN 0.232 nan 8.280 nan 0.000 0.491 409 E N -0.114 120.124 120.200 0.063 0.000 2.065 409 E HA -0.282 4.536 4.350 0.779 0.000 0.201 409 E C 2.264 178.877 176.600 0.021 0.000 1.016 409 E CA 1.313 57.718 56.400 0.009 0.000 0.818 409 E CB -0.341 29.380 29.700 0.034 0.000 0.749 409 E HN 0.592 nan 8.360 nan 0.000 0.453 410 A N -0.054 122.811 122.820 0.076 0.000 1.933 410 A HA -0.150 4.638 4.320 0.779 0.000 0.218 410 A C 2.352 179.971 177.584 0.058 0.000 1.175 410 A CA 1.986 54.079 52.037 0.093 0.000 0.628 410 A CB -0.740 18.347 19.000 0.146 0.000 0.814 410 A HN 0.356 nan 8.150 nan 0.000 0.444 411 T N 0.020 114.581 114.554 0.011 0.000 2.812 411 T HA -0.085 4.732 4.350 0.779 0.000 0.264 411 T C 1.859 176.535 174.700 -0.040 0.000 1.042 411 T CA 1.357 63.450 62.100 -0.013 0.000 1.140 411 T CB -0.373 68.463 68.868 -0.053 0.000 0.870 411 T HN 0.375 nan 8.240 nan 0.000 0.445 412 L N 1.578 122.728 121.223 -0.122 0.000 1.989 412 L HA -0.074 4.733 4.340 0.779 0.000 0.211 412 L C 2.395 179.263 176.870 -0.004 0.000 1.071 412 L CA 1.774 56.560 54.840 -0.090 0.000 0.749 412 L CB -0.923 41.049 42.059 -0.145 0.000 0.890 412 L HN 0.070 nan 8.230 nan 0.000 0.431 413 V N -0.569 119.348 119.914 0.006 0.000 2.307 413 V HA -0.243 4.345 4.120 0.779 0.000 0.245 413 V C 2.529 178.675 176.094 0.088 0.000 1.045 413 V CA 1.644 63.964 62.300 0.033 0.000 1.024 413 V CB -0.732 31.108 31.823 0.027 0.000 0.651 413 V HN 0.492 nan 8.190 nan 0.000 0.449 414 L N 1.357 122.640 121.223 0.101 0.000 2.017 414 L HA -0.033 4.774 4.340 0.779 0.000 0.208 414 L C 2.425 179.397 176.870 0.170 0.000 1.073 414 L CA 2.387 57.312 54.840 0.142 0.000 0.745 414 L CB -1.578 40.563 42.059 0.137 0.000 0.894 414 L HN 0.303 nan 8.230 nan 0.000 0.432 415 G N -0.809 108.069 108.800 0.130 0.000 2.476 415 G HA2 -0.340 4.087 3.960 0.779 0.000 0.218 415 G HA3 -0.340 4.087 3.960 0.779 0.000 0.218 415 G C 1.588 176.589 174.900 0.168 0.000 1.164 415 G CA 1.233 46.412 45.100 0.132 0.000 0.768 415 G HN 0.404 nan 8.290 nan 0.000 0.560 416 M N -0.387 119.320 119.600 0.178 0.000 2.117 416 M HA 0.014 4.961 4.480 0.779 0.000 0.262 416 M C 2.782 179.320 176.300 0.397 0.000 1.065 416 M CA 1.421 56.883 55.300 0.270 0.000 1.114 416 M CB -0.327 32.384 32.600 0.186 0.000 1.361 416 M HN 0.226 nan 8.290 nan 0.000 0.408 417 M N -0.029 119.803 119.600 0.386 0.000 2.117 417 M HA -0.204 4.744 4.480 0.779 0.000 0.262 417 M C 2.004 178.738 176.300 0.722 0.000 1.065 417 M CA 1.598 57.282 55.300 0.639 0.000 1.114 417 M CB -0.380 32.557 32.600 0.562 0.000 1.361 417 M HN 0.255 nan 8.290 nan 0.000 0.408 418 L N -0.435 121.079 121.223 0.486 0.000 2.240 418 L HA -0.143 4.665 4.340 0.779 0.000 0.211 418 L C 2.500 179.514 176.870 0.240 0.000 1.106 418 L CA 0.889 55.978 54.840 0.416 0.000 0.793 418 L CB -0.612 41.623 42.059 0.293 0.000 0.927 418 L HN 0.315 nan 8.230 nan 0.000 0.446 419 K N -0.489 120.005 120.400 0.158 0.000 2.057 419 K HA -0.165 4.623 4.320 0.779 0.000 0.206 419 K C 1.947 178.427 176.600 -0.200 0.000 1.050 419 K CA 1.236 57.491 56.287 -0.052 0.000 0.935 419 K CB 0.029 32.440 32.500 -0.148 0.000 0.715 419 K HN 0.405 nan 8.250 nan 0.000 0.439 420 H N -1.610 117.439 119.070 -0.034 0.000 2.562 420 H HA 0.133 5.156 4.556 0.778 0.000 0.267 420 H C -0.257 174.602 175.328 -0.783 0.000 0.959 420 H CA 0.450 56.257 56.048 -0.403 0.000 1.204 420 H CB 0.434 29.877 29.762 -0.533 0.000 1.430 420 H HN 0.023 nan 8.280 nan 0.000 0.545 421 F N 0.388 120.353 119.950 0.025 0.000 2.613 421 F HA 0.270 5.259 4.527 0.769 0.000 0.310 421 F C -0.042 175.515 175.800 -0.405 0.000 1.085 421 F CA -1.197 56.638 58.000 -0.275 0.000 0.945 421 F CB 1.695 40.343 39.000 -0.588 0.000 1.298 421 F HN -0.230 nan 8.300 nan 0.000 0.455 422 D N 1.153 121.424 120.400 -0.214 0.000 2.225 422 D HA 0.403 5.510 4.640 0.779 0.000 0.249 422 D C -1.092 174.939 176.300 -0.449 0.000 1.052 422 D CA 0.179 54.063 54.000 -0.193 0.000 0.909 422 D CB 1.598 42.357 40.800 -0.068 0.000 1.186 422 D HN 0.146 nan 8.370 nan 0.000 0.431 423 F N 0.600 120.595 119.950 0.075 0.000 2.532 423 F HA 0.276 5.265 4.527 0.771 0.000 0.321 423 F C 0.537 176.347 175.800 0.017 0.000 1.089 423 F CA -0.779 57.233 58.000 0.020 0.000 0.926 423 F CB 1.975 40.994 39.000 0.033 0.000 1.168 423 F HN 0.117 nan 8.300 nan 0.000 0.459 424 E N 1.639 121.949 120.200 0.184 0.000 2.256 424 E HA 0.148 4.966 4.350 0.779 0.000 0.268 424 E C -1.599 175.107 176.600 0.176 0.000 0.877 424 E CA -0.644 55.838 56.400 0.137 0.000 0.757 424 E CB 1.602 31.349 29.700 0.078 0.000 1.183 424 E HN 0.555 nan 8.360 nan 0.000 0.418 425 D N 3.317 123.805 120.400 0.147 0.000 2.688 425 D HA 0.019 5.126 4.640 0.779 0.000 0.228 425 D C 1.016 177.365 176.300 0.082 0.000 1.116 425 D CA 0.029 54.106 54.000 0.130 0.000 1.023 425 D CB -0.298 40.565 40.800 0.106 0.000 1.100 425 D HN 0.619 nan 8.370 nan 0.000 0.487 426 H N -0.854 118.222 119.070 0.010 0.000 2.489 426 H HA -0.095 4.927 4.556 0.776 0.000 0.293 426 H C 1.505 176.833 175.328 -0.001 0.000 1.066 426 H CA 1.584 57.628 56.048 -0.006 0.000 1.305 426 H CB -0.098 29.645 29.762 -0.032 0.000 1.386 426 H HN 0.215 nan 8.280 nan 0.000 0.551 427 T N -2.912 111.380 114.554 -0.437 0.000 3.069 427 T HA 0.025 4.843 4.350 0.779 0.000 0.252 427 T C 0.707 175.357 174.700 -0.082 0.000 1.053 427 T CA 0.084 62.031 62.100 -0.255 0.000 0.964 427 T CB -0.421 68.263 68.868 -0.307 0.000 1.005 427 T HN 0.512 nan 8.240 nan 0.000 0.532 428 N N 0.924 119.606 118.700 -0.030 0.000 2.725 428 N HA -0.240 4.967 4.740 0.779 0.000 0.251 428 N C -0.468 175.068 175.510 0.043 0.000 1.031 428 N CA 0.279 53.337 53.050 0.014 0.000 0.720 428 N CB -2.494 35.989 38.487 -0.006 0.000 0.930 428 N HN 0.798 nan 8.380 nan 0.000 0.543 429 Y N 0.688 120.980 120.300 -0.015 0.000 2.895 429 Y HA 0.038 5.054 4.550 0.777 0.000 0.334 429 Y C 0.770 176.693 175.900 0.038 0.000 1.261 429 Y CA 0.526 58.642 58.100 0.027 0.000 1.560 429 Y CB 0.395 38.956 38.460 0.167 0.000 1.253 429 Y HN 0.370 nan 8.280 nan 0.000 0.582 430 E N 6.114 125.893 120.200 -0.701 0.000 2.174 430 E HA 0.281 5.098 4.350 0.779 0.000 0.282 430 E C -1.294 174.639 176.600 -1.112 0.000 0.992 430 E CA -1.061 54.961 56.400 -0.630 0.000 0.803 430 E CB 0.678 30.163 29.700 -0.358 0.000 1.090 430 E HN 0.725 nan 8.360 nan 0.000 0.396 431 L N 4.818 125.644 121.223 -0.662 0.000 2.584 431 L HA 0.130 4.938 4.340 0.779 0.000 0.272 431 L C -0.920 175.667 176.870 -0.472 0.000 1.195 431 L CA 0.994 55.455 54.840 -0.632 0.000 0.920 431 L CB 0.479 42.232 42.059 -0.510 0.000 1.173 431 L HN 0.532 nan 8.230 nan 0.000 0.489 432 D N 5.298 125.482 120.400 -0.360 0.000 2.575 432 D HA 0.325 5.432 4.640 0.779 0.000 0.250 432 D C -1.009 175.169 176.300 -0.203 0.000 1.279 432 D CA -0.210 53.653 54.000 -0.228 0.000 0.925 432 D CB 0.720 41.424 40.800 -0.159 0.000 1.261 432 D HN 0.432 nan 8.370 nan 0.000 0.567 433 I N 3.346 123.769 120.570 -0.246 0.000 2.307 433 I HA 0.252 4.889 4.170 0.779 0.000 0.289 433 I C 0.645 176.675 176.117 -0.146 0.000 1.021 433 I CA -0.708 60.444 61.300 -0.247 0.000 1.224 433 I CB 1.147 38.914 38.000 -0.388 0.000 1.376 433 I HN 0.103 nan 8.210 nan 0.000 0.470 434 K N 6.690 127.022 120.400 -0.114 0.000 2.249 434 K HA 0.327 5.114 4.320 0.779 0.000 0.280 434 K C -0.548 176.030 176.600 -0.036 0.000 1.033 434 K CA -0.374 55.874 56.287 -0.065 0.000 0.946 434 K CB 0.841 33.306 32.500 -0.058 0.000 1.005 434 K HN 0.543 nan 8.250 nan 0.000 0.469 435 E N 2.639 122.830 120.200 -0.015 0.000 2.176 435 E HA 0.153 4.971 4.350 0.779 0.000 0.267 435 E C -0.258 176.355 176.600 0.021 0.000 0.893 435 E CA -0.518 55.889 56.400 0.011 0.000 0.761 435 E CB 1.989 31.698 29.700 0.016 0.000 1.133 435 E HN 0.829 nan 8.360 nan 0.000 0.409 436 T N -0.629 113.946 114.554 0.035 0.000 2.101 436 T HA 0.265 5.082 4.350 0.779 0.000 0.186 436 T C 1.361 176.103 174.700 0.071 0.000 0.743 436 T CA -0.653 61.476 62.100 0.049 0.000 1.232 436 T CB -0.187 68.707 68.868 0.043 0.000 2.686 436 T HN 0.263 nan 8.240 nan 0.000 0.449 437 L N 1.925 123.201 121.223 0.089 0.000 2.141 437 L HA 0.132 4.939 4.340 0.779 0.000 0.209 437 L C 1.623 178.548 176.870 0.092 0.000 1.094 437 L CA 1.466 56.371 54.840 0.109 0.000 0.763 437 L CB -1.063 41.082 42.059 0.143 0.000 0.908 437 L HN 0.833 nan 8.230 nan 0.000 0.437 438 T N -2.544 112.051 114.554 0.068 0.000 2.905 438 T HA 0.603 5.420 4.350 0.779 0.000 0.283 438 T C -0.388 174.358 174.700 0.077 0.000 1.031 438 T CA -0.743 61.398 62.100 0.069 0.000 1.002 438 T CB 2.058 70.949 68.868 0.038 0.000 1.200 438 T HN -0.071 nan 8.240 nan 0.000 0.560 439 L N 1.186 122.485 121.223 0.126 0.000 2.317 439 L HA 0.717 5.524 4.340 0.779 0.000 0.281 439 L C -0.196 176.802 176.870 0.215 0.000 1.024 439 L CA -0.998 53.947 54.840 0.176 0.000 0.810 439 L CB 1.612 43.822 42.059 0.251 0.000 1.240 439 L HN 0.902 nan 8.230 nan 0.000 0.427 440 K N 2.266 122.678 120.400 0.020 0.000 2.527 440 K HA 0.584 5.371 4.320 0.779 0.000 0.260 440 K C -3.032 173.288 176.600 -0.468 0.000 0.937 440 K CA -1.818 54.301 56.287 -0.280 0.000 0.826 440 K CB 2.427 34.818 32.500 -0.183 0.000 1.359 440 K HN 0.104 nan 8.250 nan 0.000 0.434 441 P HA 0.071 nan 4.420 nan 0.000 0.284 441 P C -0.963 176.187 177.300 -0.250 0.000 1.343 441 P CA 0.032 62.791 63.100 -0.568 0.000 0.826 441 P CB 0.928 32.127 31.700 -0.835 0.000 0.956 442 E N 2.791 122.919 120.200 -0.120 0.000 2.360 442 E HA 0.300 5.117 4.350 0.779 0.000 0.269 442 E C 1.108 177.744 176.600 0.061 0.000 1.022 442 E CA 0.217 56.593 56.400 -0.041 0.000 0.887 442 E CB -0.189 29.491 29.700 -0.033 0.000 0.990 442 E HN 0.719 nan 8.360 nan 0.000 0.426 443 G N 3.856 112.665 108.800 0.014 0.000 2.148 443 G HA2 -0.311 4.116 3.960 0.779 0.000 0.254 443 G HA3 -0.311 4.116 3.960 0.779 0.000 0.254 443 G C -0.147 174.693 174.900 -0.100 0.000 0.981 443 G CA 0.208 45.334 45.100 0.043 0.000 0.670 443 G HN 0.518 nan 8.290 nan 0.000 0.528 444 F N 2.142 121.731 119.950 -0.602 0.000 2.506 444 F HA 0.536 5.525 4.527 0.770 0.000 0.371 444 F C 0.471 175.962 175.800 -0.516 0.000 1.078 444 F CA -0.997 56.323 58.000 -1.134 0.000 1.195 444 F CB 0.927 39.285 39.000 -1.071 0.000 1.099 444 F HN 0.564 nan 8.300 nan 0.000 0.548 445 V N 6.084 125.591 119.914 -0.680 0.000 2.789 445 V HA 0.892 5.480 4.120 0.779 0.000 0.311 445 V C -0.820 175.013 176.094 -0.433 0.000 1.073 445 V CA -0.638 61.380 62.300 -0.471 0.000 0.921 445 V CB 0.886 32.591 31.823 -0.197 0.000 1.009 445 V HN 0.892 nan 8.190 nan 0.000 0.426 446 V N 0.592 120.336 119.914 -0.284 0.000 3.160 446 V HA 0.745 5.332 4.120 0.779 0.000 0.310 446 V C -0.670 175.388 176.094 -0.060 0.000 1.181 446 V CA -1.076 61.198 62.300 -0.044 0.000 1.047 446 V CB 2.123 33.840 31.823 -0.176 0.000 1.068 446 V HN 0.980 nan 8.190 nan 0.000 0.441 447 K N 0.964 121.318 120.400 -0.077 0.000 2.164 447 K HA 0.854 5.641 4.320 0.779 0.000 0.258 447 K C -0.608 175.873 176.600 -0.199 0.000 0.951 447 K CA -0.348 55.785 56.287 -0.257 0.000 0.844 447 K CB 2.110 34.410 32.500 -0.333 0.000 1.099 447 K HN 1.132 nan 8.250 nan 0.000 0.435 448 A N 2.743 125.366 122.820 -0.329 0.000 2.303 448 A HA 0.364 5.151 4.320 0.779 0.000 0.320 448 A C -0.916 176.550 177.584 -0.197 0.000 1.192 448 A CA -0.607 51.172 52.037 -0.430 0.000 0.821 448 A CB 0.696 19.234 19.000 -0.770 0.000 1.188 448 A HN 0.674 nan 8.150 nan 0.000 0.492 449 K N 2.029 122.351 120.400 -0.130 0.000 2.265 449 K HA 0.397 5.185 4.320 0.779 0.000 0.267 449 K C -0.085 176.557 176.600 0.069 0.000 0.994 449 K CA -0.188 56.087 56.287 -0.020 0.000 0.860 449 K CB 1.078 33.547 32.500 -0.052 0.000 1.099 449 K HN 0.681 nan 8.250 nan 0.000 0.448 450 S N 3.206 118.976 115.700 0.116 0.000 2.533 450 S HA 0.081 5.018 4.470 0.779 0.000 0.282 450 S C 0.529 175.059 174.600 -0.117 0.000 1.304 450 S CA -0.074 58.106 58.200 -0.033 0.000 1.063 450 S CB 0.516 63.712 63.200 -0.005 0.000 0.881 450 S HN 0.637 nan 8.310 nan 0.000 0.493 451 K N 2.756 123.032 120.400 -0.207 0.000 2.487 451 K HA 0.117 4.904 4.320 0.779 0.000 0.192 451 K C 0.041 176.569 176.600 -0.120 0.000 1.027 451 K CA -0.071 56.132 56.287 -0.141 0.000 1.054 451 K CB 0.037 32.446 32.500 -0.151 0.000 0.824 451 K HN 0.532 nan 8.250 nan 0.000 0.510 452 K N 0.428 120.754 120.400 -0.124 0.000 3.071 452 K HA -0.202 4.585 4.320 0.779 0.000 0.265 452 K C -0.604 175.959 176.600 -0.061 0.000 1.060 452 K CA 0.842 57.084 56.287 -0.076 0.000 0.767 452 K CB -2.330 30.141 32.500 -0.049 0.000 1.241 452 K HN 0.316 nan 8.250 nan 0.000 0.486 453 I N 2.732 123.263 120.570 -0.065 0.000 2.315 453 I HA 0.139 4.776 4.170 0.779 0.000 0.291 453 I C -1.392 174.758 176.117 0.056 0.000 1.006 453 I CA -2.106 59.165 61.300 -0.048 0.000 1.265 453 I CB 0.935 38.829 38.000 -0.176 0.000 1.387 453 I HN -0.092 nan 8.210 nan 0.000 0.475 454 P HA 0.008 nan 4.420 nan 0.000 0.265 454 P C -0.624 176.738 177.300 0.103 0.000 1.193 454 P CA -0.233 62.892 63.100 0.043 0.000 0.765 454 P CB 1.151 32.860 31.700 0.015 0.000 0.823 455 L N 0.000 121.255 121.223 0.053 0.000 2.949 455 L HA 0.000 4.807 4.340 0.779 0.000 0.249 455 L CA 0.000 54.854 54.840 0.023 0.000 0.813 455 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502