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 1mkf_1_A DATA FIRST_RESID 12 DATA SEQUENCE HSSGVSTQSV DLSQIKRGDE IQAHcLTPAE TEVTEcAGIL KDVLSKNLHE DATA SEQUENCE LQGLcNVKNK MGVPWVSVEE LGQEIITGRL PFPSVGGTPV NDLVRVLVVA DATA SEQUENCE ESNTPEETPE EEFYAYVELQ TELYTFGLSD DNVVFTSDYM TVWMIDIPKS DATA SEQUENCE YVDVGMLTRA TFLEQWPGAK VTVMIPYSST FTWcGELGAI SEESAPQPSL DATA SEQUENCE SARSPVcKNS ARYSTSKFCE VDGcTAETGM EKMSLLTPFG GPPQQAKMNT DATA SEQUENCE cPcYYKYSVS PLPAMDHLIL ADLAGLDSLT SPVYVMAAYF DSTHENPVRP DATA SEQUENCE SSKLYHcALQ MTSHDGVWTS TSSEQcPIRL VEGQSQNVLQ VRVAPTSMPN DATA SEQUENCE LVGVSLMLEG QQYRLEYFGD H 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.307 175.328 -0.035 0.000 0.993 12 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 12 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 13 S N 0.088 115.868 115.700 0.134 0.000 2.496 13 S HA 0.155 4.625 4.470 -0.000 0.000 0.224 13 S C 0.719 175.327 174.600 0.013 0.000 0.996 13 S CA 0.765 58.988 58.200 0.040 0.000 0.927 13 S CB 0.096 63.306 63.200 0.017 0.000 0.774 13 S HN 0.688 nan 8.310 nan 0.000 0.524 14 S N -1.224 114.496 115.700 0.033 0.000 2.588 14 S HA 0.818 5.288 4.470 -0.000 0.000 0.269 14 S C -0.373 174.235 174.600 0.014 0.000 1.157 14 S CA -0.291 57.910 58.200 0.003 0.000 0.824 14 S CB 1.279 64.476 63.200 -0.006 0.000 1.126 14 S HN 1.471 nan 8.310 nan 0.000 0.464 15 G N -0.479 108.313 108.800 -0.013 0.000 2.368 15 G HA2 0.434 4.394 3.960 -0.000 0.000 0.302 15 G HA3 0.434 4.394 3.960 -0.000 0.000 0.302 15 G C -2.105 172.773 174.900 -0.037 0.000 1.329 15 G CA -0.078 45.016 45.100 -0.011 0.000 0.935 15 G HN 1.549 nan 8.290 nan 0.000 0.590 16 V N 0.979 120.877 119.914 -0.027 0.000 2.531 16 V HA 0.815 4.935 4.120 -0.000 0.000 0.301 16 V C 0.229 176.315 176.094 -0.013 0.000 1.034 16 V CA -0.039 62.243 62.300 -0.030 0.000 0.865 16 V CB 1.421 33.239 31.823 -0.008 0.000 0.995 16 V HN 1.574 nan 8.190 nan 0.000 0.424 17 S N 2.416 118.099 115.700 -0.027 0.000 2.570 17 S HA 0.944 5.414 4.470 -0.000 0.000 0.286 17 S C -0.399 174.221 174.600 0.033 0.000 1.099 17 S CA -0.426 57.774 58.200 -0.001 0.000 0.913 17 S CB 2.370 65.551 63.200 -0.030 0.000 1.085 17 S HN 1.000 nan 8.310 nan 0.000 0.480 18 T N -1.521 113.087 114.554 0.090 0.000 2.887 18 T HA 0.859 5.209 4.350 -0.000 0.000 0.292 18 T C -1.173 173.625 174.700 0.164 0.000 1.087 18 T CA -0.690 61.523 62.100 0.188 0.000 1.009 18 T CB 1.649 70.706 68.868 0.316 0.000 1.203 18 T HN 1.228 nan 8.240 nan 0.000 0.518 19 Q N -0.241 119.714 119.800 0.258 0.000 2.791 19 Q HA 0.492 4.832 4.340 -0.000 0.000 0.280 19 Q C -1.619 174.530 176.000 0.249 0.000 0.928 19 Q CA -1.025 54.880 55.803 0.171 0.000 0.819 19 Q CB 0.682 29.467 28.738 0.079 0.000 1.552 19 Q HN 0.602 nan 8.270 nan 0.000 0.410 20 S N 0.491 116.288 115.700 0.161 0.000 2.592 20 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 20 S C -0.453 174.229 174.600 0.137 0.000 1.326 20 S CA -0.502 57.805 58.200 0.178 0.000 1.024 20 S CB 1.226 64.491 63.200 0.109 0.000 0.921 20 S HN 0.384 nan 8.310 nan 0.000 0.527 21 V N 2.411 122.411 119.914 0.143 0.000 2.483 21 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 21 V C -0.903 175.235 176.094 0.073 0.000 1.027 21 V CA -0.662 61.688 62.300 0.082 0.000 0.855 21 V CB 1.903 33.761 31.823 0.059 0.000 0.995 21 V HN 0.830 nan 8.190 nan 0.000 0.424 22 D N 4.001 124.429 120.400 0.047 0.000 2.469 22 D HA 0.357 4.997 4.640 -0.000 0.000 0.251 22 D C 0.760 177.074 176.300 0.023 0.000 1.173 22 D CA -0.427 53.595 54.000 0.037 0.000 0.882 22 D CB 1.785 42.603 40.800 0.029 0.000 1.129 22 D HN 0.408 nan 8.370 nan 0.000 0.549 23 L N 2.102 123.339 121.223 0.023 0.000 2.651 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.236 23 L C 1.711 178.586 176.870 0.009 0.000 1.173 23 L CA 0.428 55.276 54.840 0.014 0.000 0.843 23 L CB -0.259 41.809 42.059 0.016 0.000 0.964 23 L HN 0.238 nan 8.230 nan 0.000 0.454 24 S N -0.709 114.997 115.700 0.010 0.000 2.388 24 S HA -0.066 4.403 4.470 -0.000 0.000 0.223 24 S C 1.808 176.408 174.600 0.001 0.000 1.034 24 S CA 0.535 58.738 58.200 0.005 0.000 0.963 24 S CB 0.061 63.264 63.200 0.005 0.000 0.827 24 S HN 0.471 nan 8.310 nan 0.000 0.481 25 Q N 0.688 120.489 119.800 0.002 0.000 2.435 25 Q HA 0.214 4.554 4.340 -0.000 0.000 0.207 25 Q C 0.357 176.353 176.000 -0.006 0.000 0.956 25 Q CA 0.384 56.186 55.803 -0.002 0.000 0.917 25 Q CB -0.303 28.435 28.738 0.000 0.000 0.997 25 Q HN 0.525 nan 8.270 nan 0.000 0.497 26 I N 2.161 122.727 120.570 -0.006 0.000 2.325 26 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 26 I C 0.339 176.447 176.117 -0.015 0.000 1.019 26 I CA -1.041 60.251 61.300 -0.013 0.000 1.302 26 I CB 0.801 38.793 38.000 -0.013 0.000 1.401 26 I HN -0.269 nan 8.210 nan 0.000 0.485 27 K N 7.104 127.491 120.400 -0.022 0.000 2.402 27 K HA 0.032 4.352 4.320 -0.000 0.000 0.279 27 K C 0.272 176.858 176.600 -0.024 0.000 1.082 27 K CA 0.481 56.755 56.287 -0.023 0.000 1.080 27 K CB -0.176 32.306 32.500 -0.031 0.000 0.899 27 K HN 0.496 nan 8.250 nan 0.000 0.469 28 R N 2.296 122.788 120.500 -0.013 0.000 3.531 28 R HA -0.207 4.133 4.340 -0.000 0.000 0.280 28 R C 1.060 177.359 176.300 -0.001 0.000 1.130 28 R CA 0.435 56.532 56.100 -0.005 0.000 0.757 28 R CB -2.186 28.108 30.300 -0.010 0.000 1.218 28 R HN 0.898 nan 8.270 nan 0.000 0.454 29 G N 1.436 110.234 108.800 -0.003 0.000 2.446 29 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.217 29 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.217 29 G C 0.925 175.829 174.900 0.007 0.000 1.168 29 G CA 1.424 46.522 45.100 -0.002 0.000 0.771 29 G HN 0.577 nan 8.290 nan 0.000 0.551 30 D N 1.035 121.442 120.400 0.012 0.000 2.133 30 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 30 D C 2.143 178.458 176.300 0.025 0.000 0.997 30 D CA 1.462 55.470 54.000 0.014 0.000 0.840 30 D CB -0.404 40.406 40.800 0.016 0.000 0.947 30 D HN 0.512 nan 8.370 nan 0.000 0.452 31 E N 0.184 120.417 120.200 0.054 0.000 2.106 31 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 31 E C 2.290 178.966 176.600 0.127 0.000 0.984 31 E CA 0.477 56.957 56.400 0.134 0.000 0.806 31 E CB -0.098 29.674 29.700 0.120 0.000 0.750 31 E HN 0.376 nan 8.360 nan 0.000 0.458 32 I N 1.160 121.763 120.570 0.055 0.000 2.142 32 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 32 I C 2.837 178.970 176.117 0.026 0.000 1.078 32 I CA 1.163 62.484 61.300 0.035 0.000 1.343 32 I CB -0.315 37.682 38.000 -0.003 0.000 1.046 32 I HN 0.144 nan 8.210 nan 0.000 0.405 33 Q N 0.891 120.695 119.800 0.006 0.000 2.084 33 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 33 Q C 2.249 178.227 176.000 -0.037 0.000 0.978 33 Q CA 2.044 57.841 55.803 -0.010 0.000 0.844 33 Q CB -0.067 28.667 28.738 -0.007 0.000 0.898 33 Q HN 0.560 nan 8.270 nan 0.000 0.426 34 A N -0.697 122.080 122.820 -0.073 0.000 2.119 34 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 34 A C 1.308 178.666 177.584 -0.375 0.000 1.152 34 A CA 0.945 52.854 52.037 -0.214 0.000 0.708 34 A CB -0.167 18.674 19.000 -0.266 0.000 0.805 34 A HN 0.395 nan 8.150 nan 0.000 0.460 35 H N -3.300 115.770 119.070 -0.000 0.000 3.255 35 H HA 0.147 4.702 4.556 -0.000 0.000 0.256 35 H C 1.169 176.498 175.328 0.001 0.000 1.049 35 H CA 0.776 56.825 56.048 0.001 0.000 1.202 35 H CB 0.546 30.308 29.762 0.000 0.000 1.497 35 H HN 0.518 nan 8.280 nan 0.000 0.503 36 c N 0.186 118.841 118.600 0.092 0.000 3.097 36 c HA 0.314 4.884 4.570 -0.000 0.000 0.335 36 c C 1.701 175.806 174.090 0.025 0.000 1.283 36 c CA -0.022 56.340 56.329 0.056 0.000 1.778 36 c CB 0.434 42.967 42.510 0.040 0.000 2.365 36 c HN 0.237 nan 8.230 nan 0.000 0.627 37 L N 0.781 122.009 121.223 0.008 0.000 3.202 37 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 37 L C -0.420 176.438 176.870 -0.019 0.000 1.268 37 L CA 0.589 55.425 54.840 -0.007 0.000 1.034 37 L CB 0.131 42.184 42.059 -0.009 0.000 1.407 37 L HN 0.186 nan 8.230 nan 0.000 0.581 38 T N 0.901 115.441 114.554 -0.023 0.000 3.172 38 T HA 0.268 4.617 4.350 -0.000 0.000 0.320 38 T C -2.805 171.878 174.700 -0.028 0.000 1.085 38 T CA -0.920 61.159 62.100 -0.035 0.000 1.052 38 T CB 2.560 71.393 68.868 -0.058 0.000 1.107 38 T HN -0.159 nan 8.240 nan 0.000 0.458 39 P HA 0.423 nan 4.420 nan 0.000 0.265 39 P C -0.583 176.711 177.300 -0.010 0.000 1.222 39 P CA 0.109 63.199 63.100 -0.016 0.000 0.767 39 P CB 0.900 32.586 31.700 -0.023 0.000 0.801 40 A N 4.031 126.857 122.820 0.010 0.000 3.069 40 A HA 0.389 4.709 4.320 -0.000 0.000 0.173 40 A C -0.579 177.035 177.584 0.050 0.000 0.939 40 A CA -0.338 51.714 52.037 0.024 0.000 1.472 40 A CB -0.196 18.815 19.000 0.019 0.000 2.157 40 A HN 0.362 nan 8.150 nan 0.000 0.821 41 E N 1.881 122.134 120.200 0.088 0.000 2.558 41 E HA 0.189 4.539 4.350 -0.000 0.000 0.255 41 E C 0.604 177.238 176.600 0.056 0.000 0.968 41 E CA 0.870 57.314 56.400 0.073 0.000 0.939 41 E CB 0.176 29.927 29.700 0.085 0.000 0.921 41 E HN 0.561 nan 8.360 nan 0.000 0.477 42 T N 0.186 114.765 114.554 0.043 0.000 3.380 42 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 42 T C 0.110 174.834 174.700 0.041 0.000 1.082 42 T CA -0.197 61.927 62.100 0.039 0.000 0.968 42 T CB -0.220 68.668 68.868 0.034 0.000 1.027 42 T HN 0.316 nan 8.240 nan 0.000 0.575 43 E N 0.953 121.178 120.200 0.041 0.000 2.224 43 E HA 0.297 4.646 4.350 -0.000 0.000 0.265 43 E C 1.163 177.786 176.600 0.038 0.000 0.878 43 E CA -0.607 55.815 56.400 0.038 0.000 0.759 43 E CB 2.550 32.267 29.700 0.028 0.000 1.164 43 E HN 0.083 nan 8.360 nan 0.000 0.414 44 V N 0.579 120.519 119.914 0.043 0.000 2.527 44 V HA -0.309 3.811 4.120 -0.000 0.000 0.255 44 V C 1.683 177.792 176.094 0.025 0.000 1.081 44 V CA 2.346 64.672 62.300 0.043 0.000 1.092 44 V CB -1.258 30.595 31.823 0.049 0.000 0.673 44 V HN 0.688 nan 8.190 nan 0.000 0.470 45 T N 0.711 115.274 114.554 0.015 0.000 2.493 45 T HA -0.370 3.980 4.350 -0.000 0.000 0.256 45 T C 1.739 176.425 174.700 -0.025 0.000 1.195 45 T CA 2.839 64.937 62.100 -0.003 0.000 1.183 45 T CB -0.525 68.339 68.868 -0.007 0.000 0.863 45 T HN 0.721 nan 8.240 nan 0.000 0.418 46 E N 0.030 120.201 120.200 -0.047 0.000 2.097 46 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 46 E C 2.384 178.923 176.600 -0.102 0.000 1.000 46 E CA 1.493 57.817 56.400 -0.128 0.000 0.804 46 E CB -0.864 28.717 29.700 -0.198 0.000 0.740 46 E HN 0.601 nan 8.360 nan 0.000 0.454 47 c N -0.332 118.258 118.600 -0.016 0.000 2.486 47 c HA 0.227 4.797 4.570 -0.000 0.000 0.279 47 c C 2.761 176.857 174.090 0.010 0.000 1.302 47 c CA 1.163 57.503 56.329 0.019 0.000 1.720 47 c CB -1.319 41.223 42.510 0.055 0.000 2.030 47 c HN 0.535 nan 8.230 nan 0.000 0.490 48 A N 0.725 123.557 122.820 0.020 0.000 1.940 48 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 48 A C 2.444 180.047 177.584 0.031 0.000 1.176 48 A CA 2.236 54.298 52.037 0.041 0.000 0.631 48 A CB -1.498 17.523 19.000 0.035 0.000 0.814 48 A HN 0.732 nan 8.150 nan 0.000 0.446 49 G N 0.195 108.993 108.800 -0.002 0.000 2.459 49 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 49 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 49 G C 1.531 176.419 174.900 -0.019 0.000 1.183 49 G CA 1.186 46.278 45.100 -0.013 0.000 0.776 49 G HN 0.492 nan 8.290 nan 0.000 0.552 50 I N 0.541 121.090 120.570 -0.035 0.000 2.127 50 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 50 I C 2.753 178.832 176.117 -0.064 0.000 1.075 50 I CA 0.862 62.138 61.300 -0.040 0.000 1.334 50 I CB -0.296 37.688 38.000 -0.027 0.000 1.040 50 I HN 0.124 nan 8.210 nan 0.000 0.405 51 L N 0.421 121.599 121.223 -0.074 0.000 2.083 51 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 51 L C 2.616 179.366 176.870 -0.201 0.000 1.083 51 L CA 1.143 55.868 54.840 -0.191 0.000 0.752 51 L CB -0.684 41.269 42.059 -0.178 0.000 0.899 51 L HN 0.202 nan 8.230 nan 0.000 0.433 52 K N 0.885 121.309 120.400 0.041 0.000 2.074 52 K HA -0.263 4.056 4.320 -0.000 0.000 0.209 52 K C 1.658 178.291 176.600 0.056 0.000 1.048 52 K CA 2.191 58.580 56.287 0.170 0.000 0.926 52 K CB -0.333 32.240 32.500 0.121 0.000 0.713 52 K HN 0.300 nan 8.250 nan 0.000 0.444 53 D N -0.824 119.570 120.400 -0.011 0.000 2.085 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 53 D C 1.780 178.041 176.300 -0.065 0.000 0.981 53 D CA 1.639 55.624 54.000 -0.025 0.000 0.834 53 D CB -0.121 40.664 40.800 -0.026 0.000 0.992 53 D HN 0.025 nan 8.370 nan 0.000 0.457 54 V N 0.311 120.161 119.914 -0.106 0.000 2.295 54 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 54 V C 2.462 178.435 176.094 -0.200 0.000 1.049 54 V CA 1.186 63.407 62.300 -0.132 0.000 1.024 54 V CB -0.511 31.234 31.823 -0.130 0.000 0.648 54 V HN 0.244 nan 8.190 nan 0.000 0.447 55 L N -0.035 120.961 121.223 -0.378 0.000 2.291 55 L HA -0.018 4.321 4.340 -0.000 0.000 0.214 55 L C 2.442 179.139 176.870 -0.288 0.000 1.120 55 L CA 1.456 55.970 54.840 -0.543 0.000 0.799 55 L CB -0.860 40.397 42.059 -1.338 0.000 0.925 55 L HN 0.230 nan 8.230 nan 0.000 0.446 56 S N -0.956 114.678 115.700 -0.111 0.000 2.453 56 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 56 S C 1.862 176.467 174.600 0.008 0.000 1.005 56 S CA 0.820 59.055 58.200 0.058 0.000 0.949 56 S CB 0.017 63.274 63.200 0.096 0.000 0.774 56 S HN 0.451 nan 8.310 nan 0.000 0.510 57 K N 0.985 121.364 120.400 -0.034 0.000 2.099 57 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 57 K C 0.500 177.084 176.600 -0.026 0.000 1.047 57 K CA 0.669 56.942 56.287 -0.024 0.000 0.963 57 K CB 0.023 32.504 32.500 -0.031 0.000 0.759 57 K HN 0.110 nan 8.250 nan 0.000 0.451 58 N N 0.905 119.572 118.700 -0.056 0.000 2.690 58 N HA 0.051 4.791 4.740 -0.000 0.000 0.255 58 N C 0.112 175.566 175.510 -0.094 0.000 1.195 58 N CA -0.175 52.851 53.050 -0.040 0.000 0.790 58 N CB 0.839 39.309 38.487 -0.028 0.000 1.216 58 N HN -0.089 nan 8.380 nan 0.000 0.528 59 L N 2.200 123.363 121.223 -0.099 0.000 2.151 59 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 59 L C 0.798 177.417 176.870 -0.419 0.000 1.084 59 L CA 1.917 56.613 54.840 -0.240 0.000 0.764 59 L CB -0.353 41.571 42.059 -0.225 0.000 0.891 59 L HN 0.651 nan 8.230 nan 0.000 0.435 60 H N -1.818 117.218 119.070 -0.057 0.000 2.488 60 H HA 0.113 4.669 4.556 -0.000 0.000 0.294 60 H C 1.401 176.688 175.328 -0.069 0.000 1.088 60 H CA 0.307 56.321 56.048 -0.056 0.000 1.086 60 H CB 0.436 30.174 29.762 -0.040 0.000 1.569 60 H HN 0.388 nan 8.280 nan 0.000 0.548 61 E N 1.619 121.796 120.200 -0.039 0.000 2.070 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 61 E C 2.009 178.584 176.600 -0.043 0.000 1.004 61 E CA 0.917 57.288 56.400 -0.047 0.000 0.805 61 E CB -0.205 29.439 29.700 -0.093 0.000 0.744 61 E HN 0.426 nan 8.360 nan 0.000 0.451 62 L N 0.269 121.453 121.223 -0.065 0.000 2.151 62 L HA -0.325 4.015 4.340 -0.000 0.000 0.215 62 L C 2.621 179.470 176.870 -0.036 0.000 1.084 62 L CA 1.788 56.596 54.840 -0.052 0.000 0.764 62 L CB -0.632 41.392 42.059 -0.057 0.000 0.891 62 L HN 0.315 nan 8.230 nan 0.000 0.435 63 Q N -0.414 119.377 119.800 -0.015 0.000 2.248 63 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 63 Q C 2.247 178.224 176.000 -0.038 0.000 0.984 63 Q CA 1.308 57.096 55.803 -0.026 0.000 0.875 63 Q CB -0.389 28.345 28.738 -0.006 0.000 0.910 63 Q HN 0.661 nan 8.270 nan 0.000 0.433 64 G N 0.286 109.068 108.800 -0.029 0.000 2.509 64 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 64 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 64 G C 1.198 176.080 174.900 -0.031 0.000 1.124 64 G CA 0.223 45.308 45.100 -0.025 0.000 0.776 64 G HN 0.217 nan 8.290 nan 0.000 0.547 65 L N 0.370 121.567 121.223 -0.043 0.000 2.492 65 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 65 L C 0.578 177.391 176.870 -0.095 0.000 1.132 65 L CA -0.474 54.335 54.840 -0.053 0.000 0.850 65 L CB 0.035 42.065 42.059 -0.047 0.000 0.966 65 L HN 0.054 nan 8.230 nan 0.000 0.454 66 c N 1.180 119.714 118.600 -0.110 0.000 2.442 66 c HA 0.069 4.639 4.570 -0.000 0.000 0.362 66 c C 1.676 175.650 174.090 -0.192 0.000 1.242 66 c CA -0.689 55.533 56.329 -0.179 0.000 1.741 66 c CB -0.661 41.742 42.510 -0.177 0.000 2.378 66 c HN 0.437 nan 8.230 nan 0.000 0.549 67 N N 1.242 119.742 118.700 -0.333 0.000 2.216 67 N HA 0.002 4.742 4.740 -0.000 0.000 0.183 67 N C 0.073 175.418 175.510 -0.275 0.000 1.017 67 N CA 0.947 53.793 53.050 -0.341 0.000 0.861 67 N CB 0.150 38.170 38.487 -0.778 0.000 0.986 67 N HN 0.538 nan 8.380 nan 0.000 0.428 68 V N 0.034 119.727 119.914 -0.368 0.000 2.789 68 V HA 0.341 4.461 4.120 -0.000 0.000 0.311 68 V C -0.627 175.248 176.094 -0.365 0.000 1.073 68 V CA -1.053 61.127 62.300 -0.199 0.000 0.921 68 V CB 2.376 34.209 31.823 0.016 0.000 1.009 68 V HN -0.034 nan 8.190 nan 0.000 0.426 69 K N 3.360 123.578 120.400 -0.303 0.000 2.463 69 K HA 0.476 4.795 4.320 -0.000 0.000 0.255 69 K C -1.181 175.200 176.600 -0.366 0.000 0.942 69 K CA -0.572 55.480 56.287 -0.391 0.000 0.814 69 K CB 1.318 33.675 32.500 -0.238 0.000 1.122 69 K HN 0.703 nan 8.250 nan 0.000 0.425 70 N N 4.268 122.643 118.700 -0.542 0.000 2.483 70 N HA 0.215 4.955 4.740 -0.000 0.000 0.267 70 N C -1.775 173.568 175.510 -0.277 0.000 0.998 70 N CA -0.447 52.404 53.050 -0.332 0.000 0.918 70 N CB 1.306 39.639 38.487 -0.256 0.000 1.215 70 N HN 0.716 nan 8.380 nan 0.000 0.500 71 K N 2.372 122.677 120.400 -0.159 0.000 2.328 71 K HA 0.653 4.973 4.320 -0.000 0.000 0.246 71 K C -0.447 176.109 176.600 -0.073 0.000 0.955 71 K CA -0.865 55.349 56.287 -0.122 0.000 0.817 71 K CB 1.961 34.396 32.500 -0.108 0.000 1.208 71 K HN 0.418 nan 8.250 nan 0.000 0.432 72 M N -0.275 119.287 119.600 -0.065 0.000 2.591 72 M HA 0.570 5.050 4.480 -0.000 0.000 0.306 72 M C -0.565 175.705 176.300 -0.050 0.000 1.190 72 M CA -0.832 54.441 55.300 -0.045 0.000 0.889 72 M CB 2.196 34.774 32.600 -0.037 0.000 1.728 72 M HN 0.692 nan 8.290 nan 0.000 0.458 73 G N 1.372 110.147 108.800 -0.042 0.000 2.319 73 G HA2 0.535 4.495 3.960 -0.000 0.000 0.308 73 G HA3 0.535 4.495 3.960 -0.000 0.000 0.308 73 G C -1.392 173.471 174.900 -0.062 0.000 1.117 73 G CA -0.619 44.450 45.100 -0.053 0.000 0.903 73 G HN 0.710 nan 8.290 nan 0.000 0.436 74 V N 4.852 124.706 119.914 -0.100 0.000 2.588 74 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 74 V C -2.436 173.566 176.094 -0.153 0.000 1.042 74 V CA -2.423 59.817 62.300 -0.100 0.000 0.877 74 V CB 2.777 34.544 31.823 -0.092 0.000 0.996 74 V HN 0.547 nan 8.190 nan 0.000 0.425 75 P HA 0.117 nan 4.420 nan 0.000 0.268 75 P C -0.968 176.326 177.300 -0.009 0.000 1.204 75 P CA 0.169 63.250 63.100 -0.032 0.000 0.768 75 P CB 0.292 32.010 31.700 0.030 0.000 0.842 76 W N 2.257 123.573 121.300 0.027 0.000 2.193 76 W HA 0.248 4.908 4.660 -0.000 0.000 0.338 76 W C -0.204 176.341 176.519 0.044 0.000 1.310 76 W CA 0.062 57.429 57.345 0.037 0.000 1.243 76 W CB 0.401 29.872 29.460 0.018 0.000 1.165 76 W HN 0.060 nan 8.180 nan 0.000 0.566 77 V N 4.056 124.180 119.914 0.351 0.000 2.376 77 V HA 0.192 4.312 4.120 -0.000 0.000 0.287 77 V C -0.075 176.146 176.094 0.212 0.000 1.015 77 V CA -0.975 61.456 62.300 0.218 0.000 0.834 77 V CB 1.215 33.131 31.823 0.155 0.000 1.001 77 V HN 0.482 nan 8.190 nan 0.000 0.428 78 S N 3.583 119.372 115.700 0.148 0.000 2.548 78 S HA 0.361 4.831 4.470 -0.000 0.000 0.277 78 S C 0.236 174.889 174.600 0.089 0.000 1.315 78 S CA -0.328 57.934 58.200 0.103 0.000 1.050 78 S CB 1.326 64.558 63.200 0.053 0.000 0.918 78 S HN 0.508 nan 8.310 nan 0.000 0.497 79 V N 3.723 123.689 119.914 0.087 0.000 2.592 79 V HA 0.150 4.270 4.120 -0.000 0.000 0.278 79 V C 1.493 177.618 176.094 0.052 0.000 1.087 79 V CA -0.397 61.947 62.300 0.072 0.000 1.282 79 V CB 0.099 31.975 31.823 0.089 0.000 1.543 79 V HN 1.022 nan 8.190 nan 0.000 0.606 80 E N 1.464 121.686 120.200 0.037 0.000 2.164 80 E HA -0.337 4.013 4.350 -0.000 0.000 0.206 80 E C 1.737 178.349 176.600 0.019 0.000 1.032 80 E CA 2.431 58.843 56.400 0.020 0.000 0.832 80 E CB 0.179 29.886 29.700 0.012 0.000 0.742 80 E HN 0.801 nan 8.360 nan 0.000 0.460 81 E N -0.164 120.050 120.200 0.023 0.000 2.086 81 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 81 E C 2.021 178.632 176.600 0.018 0.000 1.012 81 E CA 1.813 58.224 56.400 0.018 0.000 0.812 81 E CB -0.069 29.644 29.700 0.021 0.000 0.743 81 E HN 0.396 nan 8.360 nan 0.000 0.453 82 L N -1.226 120.014 121.223 0.029 0.000 2.607 82 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 82 L C 1.128 178.018 176.870 0.034 0.000 1.123 82 L CA 0.194 55.051 54.840 0.030 0.000 0.890 82 L CB 0.405 42.489 42.059 0.042 0.000 1.103 82 L HN 0.288 nan 8.230 nan 0.000 0.468 83 G N 0.836 109.655 108.800 0.033 0.000 2.225 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 83 G C -0.026 174.910 174.900 0.061 0.000 1.060 83 G CA 0.012 45.130 45.100 0.030 0.000 0.833 83 G HN 0.464 nan 8.290 nan 0.000 0.498 84 Q N -0.669 119.181 119.800 0.084 0.000 2.351 84 Q HA 0.659 4.998 4.340 -0.000 0.000 0.273 84 Q C -0.742 175.351 176.000 0.155 0.000 1.077 84 Q CA -0.893 54.995 55.803 0.143 0.000 0.843 84 Q CB 1.765 30.600 28.738 0.162 0.000 1.367 84 Q HN 0.237 nan 8.270 nan 0.000 0.449 85 E N 2.026 122.373 120.200 0.245 0.000 2.216 85 E HA 0.473 4.823 4.350 -0.000 0.000 0.260 85 E C -0.967 176.007 176.600 0.623 0.000 0.880 85 E CA -0.244 56.337 56.400 0.302 0.000 0.765 85 E CB 1.608 31.287 29.700 -0.034 0.000 1.174 85 E HN 0.481 nan 8.360 nan 0.000 0.417 86 I N 3.335 124.231 120.570 0.544 0.000 2.646 86 I HA 0.529 4.699 4.170 -0.000 0.000 0.299 86 I C 0.172 176.487 176.117 0.330 0.000 1.036 86 I CA -1.281 60.296 61.300 0.461 0.000 1.074 86 I CB 1.933 40.091 38.000 0.263 0.000 1.258 86 I HN 0.376 nan 8.210 nan 0.000 0.430 87 I N 1.447 122.141 120.570 0.206 0.000 2.498 87 I HA 0.757 4.927 4.170 -0.000 0.000 0.290 87 I C -0.475 175.664 176.117 0.037 0.000 1.032 87 I CA -0.307 61.004 61.300 0.017 0.000 1.073 87 I CB 2.192 40.072 38.000 -0.201 0.000 1.251 87 I HN 0.618 nan 8.210 nan 0.000 0.426 88 T N 1.380 115.944 114.554 0.017 0.000 2.906 88 T HA 0.951 5.300 4.350 -0.000 0.000 0.295 88 T C -0.255 174.450 174.700 0.008 0.000 1.075 88 T CA -0.797 61.314 62.100 0.019 0.000 1.005 88 T CB 1.951 70.838 68.868 0.032 0.000 1.136 88 T HN 1.261 nan 8.240 nan 0.000 0.498 89 G N 0.567 109.377 108.800 0.017 0.000 2.655 89 G HA2 0.521 4.481 3.960 -0.000 0.000 0.296 89 G HA3 0.521 4.481 3.960 -0.000 0.000 0.296 89 G C -1.489 173.433 174.900 0.037 0.000 1.485 89 G CA -1.109 44.000 45.100 0.015 0.000 0.869 89 G HN 0.754 nan 8.290 nan 0.000 0.540 90 R N 1.670 122.195 120.500 0.041 0.000 2.391 90 R HA 0.295 4.635 4.340 -0.000 0.000 0.310 90 R C 0.335 176.641 176.300 0.010 0.000 1.174 90 R CA -0.505 55.637 56.100 0.071 0.000 1.118 90 R CB 0.757 31.108 30.300 0.085 0.000 1.134 90 R HN 0.404 nan 8.270 nan 0.000 0.524 91 L N 4.822 125.994 121.223 -0.086 0.000 2.525 91 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 91 L C -1.408 175.275 176.870 -0.312 0.000 1.218 91 L CA -1.203 53.481 54.840 -0.260 0.000 0.878 91 L CB 0.182 41.926 42.059 -0.525 0.000 1.127 91 L HN 0.283 nan 8.230 nan 0.000 0.492 92 P HA 0.061 nan 4.420 nan 0.000 0.237 92 P C -0.525 176.675 177.300 -0.167 0.000 1.788 92 P CA -0.357 62.723 63.100 -0.032 0.000 1.061 92 P CB -0.366 31.369 31.700 0.057 0.000 1.967 93 F N 4.131 124.007 119.950 -0.122 0.000 2.612 93 F HA -0.016 4.511 4.527 -0.000 0.000 0.389 93 F C -0.242 175.281 175.800 -0.461 0.000 1.055 93 F CA -1.134 56.586 58.000 -0.467 0.000 1.232 93 F CB -0.413 38.480 39.000 -0.179 0.000 1.044 93 F HN 0.265 nan 8.300 nan 0.000 0.560 94 P HA -0.137 nan 4.420 nan 0.000 0.219 94 P C 0.221 177.353 177.300 -0.280 0.000 1.146 94 P CA 1.101 63.900 63.100 -0.501 0.000 0.808 94 P CB 0.501 31.698 31.700 -0.838 0.000 0.779 95 S N -1.977 113.596 115.700 -0.211 0.000 2.588 95 S HA 0.318 4.788 4.470 -0.000 0.000 0.269 95 S C -1.072 173.607 174.600 0.132 0.000 1.157 95 S CA -0.784 57.403 58.200 -0.021 0.000 0.824 95 S CB 1.217 64.392 63.200 -0.041 0.000 1.126 95 S HN -0.215 nan 8.310 nan 0.000 0.464 96 V N 3.635 123.664 119.914 0.191 0.000 2.557 96 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 96 V C 1.960 178.192 176.094 0.229 0.000 1.026 96 V CA 1.373 63.784 62.300 0.185 0.000 1.137 96 V CB 0.461 32.365 31.823 0.134 0.000 0.917 96 V HN 1.095 nan 8.190 nan 0.000 0.484 97 G N 3.400 112.268 108.800 0.114 0.000 2.404 97 G HA2 0.373 4.332 3.960 -0.000 0.000 0.215 97 G HA3 0.373 4.332 3.960 -0.000 0.000 0.215 97 G C 0.598 175.551 174.900 0.088 0.000 1.174 97 G CA 0.837 45.971 45.100 0.057 0.000 0.780 97 G HN 1.349 nan 8.290 nan 0.000 0.537 98 G N -2.196 106.612 108.800 0.013 0.000 2.313 98 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 98 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 98 G C -0.604 174.255 174.900 -0.068 0.000 1.356 98 G CA 0.185 45.260 45.100 -0.042 0.000 0.833 98 G HN 0.797 nan 8.290 nan 0.000 0.552 99 T N -1.893 112.619 114.554 -0.069 0.000 2.936 99 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 99 T C -1.742 172.908 174.700 -0.083 0.000 1.003 99 T CA -1.438 60.635 62.100 -0.046 0.000 1.005 99 T CB 2.269 71.148 68.868 0.019 0.000 1.097 99 T HN 0.160 nan 8.240 nan 0.000 0.532 100 P HA -0.013 nan 4.420 nan 0.000 0.220 100 P C 1.290 178.539 177.300 -0.085 0.000 1.144 100 P CA 0.342 63.379 63.100 -0.105 0.000 0.800 100 P CB -0.013 31.635 31.700 -0.088 0.000 0.772 101 V N -1.473 118.399 119.914 -0.070 0.000 3.573 101 V HA -0.005 4.115 4.120 -0.000 0.000 0.270 101 V C 0.824 176.868 176.094 -0.084 0.000 1.221 101 V CA 0.588 62.849 62.300 -0.066 0.000 1.163 101 V CB -1.198 30.592 31.823 -0.055 0.000 0.847 101 V HN 0.156 nan 8.190 nan 0.000 0.468 102 N N 0.188 118.829 118.700 -0.098 0.000 2.381 102 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 102 N C 0.046 175.503 175.510 -0.089 0.000 1.264 102 N CA -0.226 52.755 53.050 -0.115 0.000 0.942 102 N CB 0.471 38.886 38.487 -0.120 0.000 1.190 102 N HN 0.192 nan 8.380 nan 0.000 0.495 103 D N -0.114 120.237 120.400 -0.082 0.000 2.430 103 D HA 0.268 4.908 4.640 -0.000 0.000 0.285 103 D C 0.245 176.507 176.300 -0.063 0.000 1.210 103 D CA -0.171 53.792 54.000 -0.060 0.000 1.080 103 D CB 0.380 41.151 40.800 -0.048 0.000 1.134 103 D HN 0.195 nan 8.370 nan 0.000 0.562 104 L N 0.011 121.202 121.223 -0.054 0.000 2.431 104 L HA 0.494 4.834 4.340 -0.000 0.000 0.260 104 L C 0.069 176.892 176.870 -0.078 0.000 1.098 104 L CA -0.877 53.925 54.840 -0.063 0.000 0.800 104 L CB 1.284 43.312 42.059 -0.052 0.000 1.210 104 L HN 0.010 nan 8.230 nan 0.000 0.465 105 V N 1.422 121.276 119.914 -0.101 0.000 2.638 105 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 105 V C -0.612 175.421 176.094 -0.102 0.000 1.052 105 V CA -0.663 61.568 62.300 -0.115 0.000 0.885 105 V CB 1.971 33.688 31.823 -0.176 0.000 0.999 105 V HN 0.787 nan 8.190 nan 0.000 0.424 106 R N 5.048 125.504 120.500 -0.073 0.000 2.202 106 R HA 0.683 5.023 4.340 -0.000 0.000 0.334 106 R C -1.353 174.921 176.300 -0.044 0.000 1.036 106 R CA -0.243 55.826 56.100 -0.051 0.000 0.878 106 R CB 1.261 31.546 30.300 -0.025 0.000 1.067 106 R HN 0.653 nan 8.270 nan 0.000 0.457 107 V N 5.690 125.579 119.914 -0.042 0.000 2.630 107 V HA 0.393 4.512 4.120 -0.000 0.000 0.305 107 V C -0.599 175.511 176.094 0.027 0.000 1.046 107 V CA -0.950 61.341 62.300 -0.014 0.000 0.934 107 V CB 1.686 33.493 31.823 -0.028 0.000 1.003 107 V HN 0.582 nan 8.190 nan 0.000 0.451 108 L N 4.469 125.720 121.223 0.048 0.000 2.322 108 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 108 L C -0.418 176.518 176.870 0.109 0.000 1.014 108 L CA -0.070 54.818 54.840 0.079 0.000 0.815 108 L CB 1.896 43.986 42.059 0.051 0.000 1.247 108 L HN 0.438 nan 8.230 nan 0.000 0.421 109 V N 4.960 124.984 119.914 0.183 0.000 2.448 109 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 109 V C -0.541 175.750 176.094 0.327 0.000 1.025 109 V CA -0.768 61.666 62.300 0.224 0.000 0.859 109 V CB 2.076 34.018 31.823 0.199 0.000 0.988 109 V HN 0.416 nan 8.190 nan 0.000 0.431 110 V N 3.843 123.902 119.914 0.241 0.000 2.409 110 V HA 0.838 4.958 4.120 -0.000 0.000 0.291 110 V C 0.231 176.496 176.094 0.284 0.000 1.020 110 V CA -0.488 61.944 62.300 0.221 0.000 0.848 110 V CB 1.656 33.552 31.823 0.122 0.000 0.990 110 V HN 0.989 nan 8.190 nan 0.000 0.430 111 A N 4.937 127.976 122.820 0.364 0.000 2.342 111 A HA 0.973 5.293 4.320 -0.000 0.000 0.323 111 A C -0.341 177.530 177.584 0.478 0.000 1.125 111 A CA -0.468 51.842 52.037 0.456 0.000 0.785 111 A CB 1.187 20.507 19.000 0.534 0.000 1.221 111 A HN 1.012 nan 8.150 nan 0.000 0.463 112 E N 0.226 120.737 120.200 0.517 0.000 2.439 112 E HA 0.730 5.080 4.350 -0.000 0.000 0.279 112 E C -0.880 175.784 176.600 0.106 0.000 1.077 112 E CA -0.538 55.999 56.400 0.228 0.000 0.849 112 E CB 1.391 31.160 29.700 0.115 0.000 1.408 112 E HN 1.073 nan 8.360 nan 0.000 0.457 113 S N 0.050 115.607 115.700 -0.238 0.000 2.643 113 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 113 S C -1.032 173.464 174.600 -0.175 0.000 1.166 113 S CA -1.149 56.974 58.200 -0.128 0.000 0.815 113 S CB 0.800 63.939 63.200 -0.101 0.000 1.139 113 S HN 0.498 nan 8.310 nan 0.000 0.472 114 N N 1.975 120.612 118.700 -0.105 0.000 2.482 114 N HA 0.281 5.021 4.740 -0.000 0.000 0.260 114 N C -0.133 175.151 175.510 -0.377 0.000 1.236 114 N CA 0.247 53.209 53.050 -0.146 0.000 0.938 114 N CB 0.678 39.123 38.487 -0.070 0.000 1.128 114 N HN 0.862 nan 8.380 nan 0.000 0.448 115 T N -1.014 113.305 114.554 -0.392 0.000 2.728 115 T HA 0.364 4.713 4.350 -0.000 0.000 0.296 115 T C -2.035 172.448 174.700 -0.362 0.000 0.940 115 T CA -1.400 60.293 62.100 -0.679 0.000 1.013 115 T CB 0.836 69.529 68.868 -0.292 0.000 0.912 115 T HN 0.306 nan 8.240 nan 0.000 0.484 116 P HA 0.214 nan 4.420 nan 0.000 0.274 116 P C 0.804 178.079 177.300 -0.041 0.000 1.237 116 P CA -0.532 62.507 63.100 -0.101 0.000 0.793 116 P CB 1.191 32.889 31.700 -0.004 0.000 0.977 117 E N 0.636 120.829 120.200 -0.011 0.000 2.112 117 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 117 E C -0.161 176.458 176.600 0.032 0.000 0.979 117 E CA 0.775 57.181 56.400 0.009 0.000 0.814 117 E CB -0.060 29.643 29.700 0.005 0.000 0.762 117 E HN 0.457 nan 8.360 nan 0.000 0.460 118 E N 2.419 122.641 120.200 0.036 0.000 2.194 118 E HA 0.181 4.531 4.350 -0.000 0.000 0.284 118 E C -0.605 176.049 176.600 0.090 0.000 1.035 118 E CA -0.188 56.242 56.400 0.050 0.000 0.836 118 E CB 1.362 31.082 29.700 0.034 0.000 1.070 118 E HN -0.010 nan 8.360 nan 0.000 0.401 119 T N 5.975 120.590 114.554 0.103 0.000 2.867 119 T HA 0.126 4.475 4.350 -0.000 0.000 0.297 119 T C -1.554 173.240 174.700 0.157 0.000 0.989 119 T CA -0.794 61.398 62.100 0.152 0.000 1.159 119 T CB 0.132 69.073 68.868 0.122 0.000 0.928 119 T HN 0.321 nan 8.240 nan 0.000 0.538 120 P HA 0.307 nan 4.420 nan 0.000 0.276 120 P C 0.861 178.267 177.300 0.176 0.000 1.261 120 P CA -0.550 62.678 63.100 0.213 0.000 0.800 120 P CB 1.145 33.074 31.700 0.382 0.000 1.066 121 E N 0.197 120.465 120.200 0.114 0.000 2.007 121 E HA -0.106 4.243 4.350 -0.000 0.000 0.194 121 E C 0.867 177.546 176.600 0.132 0.000 0.999 121 E CA 1.409 57.863 56.400 0.090 0.000 0.811 121 E CB -0.173 29.552 29.700 0.042 0.000 0.762 121 E HN 0.629 nan 8.360 nan 0.000 0.450 122 E N 1.521 121.828 120.200 0.179 0.000 2.250 122 E HA 0.270 4.620 4.350 -0.000 0.000 0.265 122 E C -0.265 176.564 176.600 0.381 0.000 1.033 122 E CA -0.341 56.197 56.400 0.229 0.000 0.888 122 E CB 0.940 30.767 29.700 0.212 0.000 1.151 122 E HN -0.027 nan 8.360 nan 0.000 0.412 123 E N 0.223 120.594 120.200 0.286 0.000 2.349 123 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 123 E C -0.541 176.247 176.600 0.313 0.000 1.088 123 E CA -0.706 55.833 56.400 0.232 0.000 0.899 123 E CB 0.582 30.335 29.700 0.089 0.000 1.044 123 E HN 0.357 nan 8.360 nan 0.000 0.420 124 F N 3.281 123.117 119.950 -0.190 0.000 2.571 124 F HA 0.055 4.582 4.527 -0.000 0.000 0.384 124 F C -0.895 174.896 175.800 -0.016 0.000 1.058 124 F CA 0.054 57.787 58.000 -0.445 0.000 1.200 124 F CB -0.101 38.463 39.000 -0.726 0.000 1.077 124 F HN 0.291 nan 8.300 nan 0.000 0.558 125 Y N 5.338 125.381 120.300 -0.429 0.000 2.457 125 Y HA 0.700 5.250 4.550 -0.000 0.000 0.343 125 Y C -1.644 173.996 175.900 -0.435 0.000 0.994 125 Y CA -1.050 56.850 58.100 -0.333 0.000 1.031 125 Y CB 1.399 39.837 38.460 -0.037 0.000 1.246 125 Y HN 0.837 nan 8.280 nan 0.000 0.449 126 A N 5.082 127.117 122.820 -1.309 0.000 2.488 126 A HA 0.585 4.905 4.320 -0.000 0.000 0.298 126 A C -2.723 174.350 177.584 -0.851 0.000 1.044 126 A CA -0.556 50.788 52.037 -1.155 0.000 0.693 126 A CB 0.957 19.366 19.000 -0.984 0.000 1.272 126 A HN 0.723 nan 8.150 nan 0.000 0.402 127 Y N 2.525 122.313 120.300 -0.853 0.000 2.326 127 Y HA 0.603 5.152 4.550 -0.000 0.000 0.331 127 Y C -1.214 174.360 175.900 -0.544 0.000 0.962 127 Y CA -1.083 56.663 58.100 -0.590 0.000 1.167 127 Y CB 1.636 39.910 38.460 -0.311 0.000 1.148 127 Y HN 0.517 nan 8.280 nan 0.000 0.463 128 V N 7.128 126.342 119.914 -1.167 0.000 2.459 128 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 128 V C -0.728 174.780 176.094 -0.977 0.000 1.029 128 V CA -0.754 60.986 62.300 -0.933 0.000 0.874 128 V CB 1.551 32.918 31.823 -0.759 0.000 0.985 128 V HN 0.767 nan 8.190 nan 0.000 0.438 129 E N 5.281 125.090 120.200 -0.652 0.000 2.317 129 E HA 0.698 5.048 4.350 -0.000 0.000 0.270 129 E C -1.698 174.782 176.600 -0.200 0.000 0.885 129 E CA -1.029 55.103 56.400 -0.447 0.000 0.760 129 E CB 2.723 32.169 29.700 -0.423 0.000 1.227 129 E HN 0.485 nan 8.360 nan 0.000 0.434 130 L N 2.441 123.618 121.223 -0.077 0.000 2.324 130 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 130 L C -0.216 176.691 176.870 0.062 0.000 1.012 130 L CA -0.735 54.124 54.840 0.032 0.000 0.859 130 L CB 1.184 43.296 42.059 0.087 0.000 1.224 130 L HN 0.564 nan 8.230 nan 0.000 0.429 131 Q N 1.896 121.708 119.800 0.021 0.000 2.257 131 Q HA 0.588 4.928 4.340 -0.000 0.000 0.255 131 Q C -0.198 175.832 176.000 0.049 0.000 0.920 131 Q CA -0.692 55.107 55.803 -0.006 0.000 0.927 131 Q CB 1.929 30.646 28.738 -0.035 0.000 1.229 131 Q HN 0.596 nan 8.270 nan 0.000 0.433 132 T N -1.303 113.278 114.554 0.045 0.000 2.893 132 T HA 0.189 4.539 4.350 -0.000 0.000 0.279 132 T C 0.914 175.669 174.700 0.092 0.000 0.991 132 T CA -0.272 61.896 62.100 0.114 0.000 0.950 132 T CB 1.181 70.167 68.868 0.197 0.000 1.223 132 T HN 0.848 nan 8.240 nan 0.000 0.585 133 E N -0.408 119.867 120.200 0.124 0.000 2.097 133 E HA -0.145 4.204 4.350 -0.000 0.000 0.196 133 E C 1.612 178.257 176.600 0.075 0.000 1.000 133 E CA 1.510 57.965 56.400 0.092 0.000 0.804 133 E CB -0.199 29.560 29.700 0.098 0.000 0.740 133 E HN 0.667 nan 8.360 nan 0.000 0.454 134 L N -1.666 119.620 121.223 0.106 0.000 2.547 134 L HA 0.197 4.537 4.340 -0.000 0.000 0.218 134 L C 0.492 177.400 176.870 0.064 0.000 1.048 134 L CA -0.207 54.686 54.840 0.088 0.000 0.859 134 L CB 0.389 42.524 42.059 0.126 0.000 1.128 134 L HN 0.067 nan 8.230 nan 0.000 0.483 135 Y N 0.379 120.596 120.300 -0.138 0.000 2.429 135 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 135 Y C -0.461 175.171 175.900 -0.447 0.000 1.004 135 Y CA -0.687 57.209 58.100 -0.339 0.000 1.075 135 Y CB 1.869 40.011 38.460 -0.530 0.000 1.214 135 Y HN -0.274 nan 8.280 nan 0.000 0.455 136 T N 6.967 121.069 114.554 -0.753 0.000 2.770 136 T HA 0.374 4.724 4.350 -0.000 0.000 0.283 136 T C -1.157 173.173 174.700 -0.616 0.000 0.988 136 T CA -0.314 61.484 62.100 -0.502 0.000 0.957 136 T CB -0.154 68.522 68.868 -0.320 0.000 0.930 136 T HN 0.322 nan 8.240 nan 0.000 0.443 137 F N 2.385 122.250 119.950 -0.142 0.000 2.404 137 F HA 0.512 5.039 4.527 -0.000 0.000 0.358 137 F C 1.189 176.899 175.800 -0.150 0.000 1.120 137 F CA -0.651 57.308 58.000 -0.068 0.000 1.144 137 F CB 0.891 39.867 39.000 -0.041 0.000 1.133 137 F HN 0.593 nan 8.300 nan 0.000 0.495 138 G N 4.575 113.390 108.800 0.025 0.000 2.332 138 G HA2 0.490 4.450 3.960 -0.000 0.000 0.310 138 G HA3 0.490 4.450 3.960 -0.000 0.000 0.310 138 G C -0.788 174.064 174.900 -0.080 0.000 1.123 138 G CA -0.645 44.417 45.100 -0.063 0.000 0.873 138 G HN 0.408 nan 8.290 nan 0.000 0.460 139 L N 3.428 124.437 121.223 -0.357 0.000 2.302 139 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 139 L C 1.046 177.751 176.870 -0.274 0.000 1.090 139 L CA -0.094 54.469 54.840 -0.462 0.000 0.866 139 L CB -0.299 41.134 42.059 -1.042 0.000 1.244 139 L HN 0.664 nan 8.230 nan 0.000 0.435 140 S N 1.092 116.824 115.700 0.054 0.000 2.719 140 S HA 0.335 4.805 4.470 -0.000 0.000 0.285 140 S C 0.812 175.598 174.600 0.310 0.000 1.137 140 S CA -0.802 57.517 58.200 0.198 0.000 1.012 140 S CB 1.481 64.768 63.200 0.145 0.000 1.134 140 S HN 0.511 nan 8.310 nan 0.000 0.544 141 D N 0.704 121.259 120.400 0.258 0.000 2.221 141 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 141 D C 0.700 177.108 176.300 0.181 0.000 0.982 141 D CA 1.343 55.481 54.000 0.231 0.000 0.857 141 D CB -0.544 40.339 40.800 0.137 0.000 0.934 141 D HN 0.631 nan 8.370 nan 0.000 0.475 142 D N -0.263 120.230 120.400 0.155 0.000 2.363 142 D HA -0.025 4.615 4.640 -0.000 0.000 0.226 142 D C 0.710 177.100 176.300 0.150 0.000 1.020 142 D CA 0.407 54.480 54.000 0.122 0.000 0.892 142 D CB -0.139 40.717 40.800 0.094 0.000 0.900 142 D HN 0.175 nan 8.370 nan 0.000 0.531 143 N N -0.905 117.938 118.700 0.238 0.000 2.177 143 N HA 0.092 4.832 4.740 -0.000 0.000 0.218 143 N C -0.740 174.988 175.510 0.363 0.000 1.182 143 N CA -0.084 53.136 53.050 0.283 0.000 0.882 143 N CB 1.265 39.920 38.487 0.281 0.000 1.052 143 N HN -0.097 nan 8.380 nan 0.000 0.519 144 V N 1.807 121.872 119.914 0.252 0.000 2.508 144 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 144 V C 1.207 177.292 176.094 -0.014 0.000 1.041 144 V CA -0.032 62.258 62.300 -0.017 0.000 1.016 144 V CB 1.280 33.040 31.823 -0.105 0.000 0.984 144 V HN 0.154 nan 8.190 nan 0.000 0.478 145 V N 2.077 121.968 119.914 -0.038 0.000 3.432 145 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 145 V C -0.161 175.993 176.094 0.099 0.000 1.464 145 V CA -0.027 62.291 62.300 0.031 0.000 1.046 145 V CB 0.076 31.932 31.823 0.056 0.000 0.887 145 V HN 0.589 nan 8.190 nan 0.000 0.441 146 F N -0.003 119.839 119.950 -0.179 0.000 2.660 146 F HA 0.636 5.163 4.527 -0.000 0.000 0.320 146 F C -1.130 174.529 175.800 -0.236 0.000 1.099 146 F CA 0.075 57.972 58.000 -0.173 0.000 1.061 146 F CB 1.366 40.278 39.000 -0.147 0.000 1.300 146 F HN -0.050 nan 8.300 nan 0.000 0.479 147 T N 3.965 117.837 114.554 -1.136 0.000 2.952 147 T HA 0.792 5.142 4.350 -0.000 0.000 0.305 147 T C -1.336 172.806 174.700 -0.929 0.000 1.064 147 T CA 0.200 61.794 62.100 -0.844 0.000 1.008 147 T CB 1.219 69.807 68.868 -0.467 0.000 1.078 147 T HN 1.099 nan 8.240 nan 0.000 0.459 148 S N 2.898 118.240 115.700 -0.596 0.000 2.794 148 S HA 0.501 4.971 4.470 -0.000 0.000 0.299 148 S C 0.347 174.779 174.600 -0.281 0.000 1.179 148 S CA -0.781 57.188 58.200 -0.385 0.000 0.838 148 S CB 1.140 64.193 63.200 -0.244 0.000 1.206 148 S HN 0.559 nan 8.310 nan 0.000 0.523 149 D N -0.088 120.151 120.400 -0.268 0.000 2.149 149 D HA -0.061 4.578 4.640 -0.000 0.000 0.198 149 D C -0.038 175.705 176.300 -0.928 0.000 0.990 149 D CA 1.908 55.604 54.000 -0.507 0.000 0.839 149 D CB -0.201 40.361 40.800 -0.396 0.000 0.948 149 D HN 0.633 nan 8.370 nan 0.000 0.460 150 Y N -0.977 119.161 120.300 -0.271 0.000 2.685 150 Y HA 0.406 4.955 4.550 -0.000 0.000 0.257 150 Y C 0.034 175.567 175.900 -0.611 0.000 1.053 150 Y CA -0.483 57.194 58.100 -0.705 0.000 1.106 150 Y CB 0.693 38.754 38.460 -0.665 0.000 1.193 150 Y HN -0.222 nan 8.280 nan 0.000 0.602 151 M N 0.666 120.196 119.600 -0.117 0.000 2.307 151 M HA 0.494 4.974 4.480 -0.000 0.000 0.279 151 M C -1.873 174.404 176.300 -0.038 0.000 1.080 151 M CA 0.039 55.353 55.300 0.023 0.000 0.964 151 M CB 1.592 34.194 32.600 0.003 0.000 1.825 151 M HN 0.022 nan 8.290 nan 0.000 0.489 152 T N 3.396 117.894 114.554 -0.092 0.000 2.876 152 T HA 0.729 5.079 4.350 -0.000 0.000 0.289 152 T C -1.230 173.136 174.700 -0.557 0.000 1.014 152 T CA -0.572 61.224 62.100 -0.507 0.000 0.986 152 T CB 2.064 70.375 68.868 -0.928 0.000 1.021 152 T HN 0.455 nan 8.240 nan 0.000 0.458 153 V N 3.069 122.687 119.914 -0.494 0.000 2.540 153 V HA 0.550 4.670 4.120 -0.000 0.000 0.302 153 V C -0.827 175.094 176.094 -0.289 0.000 1.035 153 V CA -0.935 61.234 62.300 -0.218 0.000 0.873 153 V CB 1.659 33.498 31.823 0.026 0.000 0.992 153 V HN 0.773 nan 8.190 nan 0.000 0.428 154 W N 4.431 125.755 121.300 0.041 0.000 2.719 154 W HA 0.736 5.396 4.660 -0.000 0.000 0.352 154 W C -0.224 176.306 176.519 0.018 0.000 1.085 154 W CA -0.801 56.558 57.345 0.024 0.000 1.187 154 W CB 2.180 31.641 29.460 0.002 0.000 1.417 154 W HN 0.451 nan 8.180 nan 0.000 0.557 155 M N 3.367 123.121 119.600 0.258 0.000 2.446 155 M HA 0.714 5.194 4.480 -0.000 0.000 0.294 155 M C -1.992 174.369 176.300 0.102 0.000 1.158 155 M CA -0.544 54.839 55.300 0.138 0.000 0.899 155 M CB 2.969 35.628 32.600 0.099 0.000 1.687 155 M HN 0.520 nan 8.290 nan 0.000 0.455 156 I N 2.435 123.028 120.570 0.040 0.000 2.828 156 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 156 I C -1.910 174.168 176.117 -0.065 0.000 1.459 156 I CA -0.541 60.754 61.300 -0.008 0.000 1.015 156 I CB 2.401 40.380 38.000 -0.035 0.000 1.345 156 I HN 0.665 nan 8.210 nan 0.000 0.449 157 D N 7.655 128.008 120.400 -0.077 0.000 2.233 157 D HA 0.606 5.246 4.640 -0.000 0.000 0.240 157 D C -0.711 175.476 176.300 -0.188 0.000 1.074 157 D CA 0.205 54.145 54.000 -0.100 0.000 0.838 157 D CB 2.141 42.911 40.800 -0.050 0.000 1.124 157 D HN 0.313 nan 8.370 nan 0.000 0.475 158 I N 2.544 122.978 120.570 -0.227 0.000 2.582 158 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 158 I C -2.462 173.586 176.117 -0.115 0.000 1.066 158 I CA -2.428 58.683 61.300 -0.314 0.000 1.053 158 I CB 2.872 40.532 38.000 -0.567 0.000 1.241 158 I HN -0.087 nan 8.210 nan 0.000 0.421 159 P HA 0.046 nan 4.420 nan 0.000 0.264 159 P C 0.071 177.353 177.300 -0.031 0.000 1.183 159 P CA 0.044 63.146 63.100 0.004 0.000 0.763 159 P CB 0.532 32.244 31.700 0.019 0.000 0.807 160 K N 1.575 121.923 120.400 -0.088 0.000 2.211 160 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 160 K C 1.994 178.529 176.600 -0.109 0.000 1.047 160 K CA 1.926 58.144 56.287 -0.116 0.000 0.935 160 K CB -0.405 32.029 32.500 -0.110 0.000 0.728 160 K HN 0.557 nan 8.250 nan 0.000 0.452 161 S N 0.437 116.056 115.700 -0.135 0.000 2.387 161 S HA -0.217 4.252 4.470 -0.000 0.000 0.230 161 S C 1.848 176.359 174.600 -0.149 0.000 1.035 161 S CA 1.098 59.195 58.200 -0.171 0.000 1.014 161 S CB -0.597 62.442 63.200 -0.268 0.000 0.836 161 S HN 0.268 nan 8.310 nan 0.000 0.466 162 Y N 1.972 122.232 120.300 -0.066 0.000 2.314 162 Y HA 0.195 4.745 4.550 -0.000 0.000 0.293 162 Y C 1.278 177.073 175.900 -0.176 0.000 1.129 162 Y CA -0.139 57.933 58.100 -0.046 0.000 1.201 162 Y CB -0.486 38.007 38.460 0.055 0.000 0.999 162 Y HN 0.097 nan 8.280 nan 0.000 0.541 163 V N 2.409 122.250 119.914 -0.121 0.000 2.302 163 V HA 0.122 4.242 4.120 -0.000 0.000 0.244 163 V C -0.268 175.467 176.094 -0.598 0.000 1.160 163 V CA 0.228 62.257 62.300 -0.451 0.000 1.127 163 V CB -0.771 30.829 31.823 -0.371 0.000 1.253 163 V HN 0.192 nan 8.190 nan 0.000 0.496 164 D N 2.065 122.021 120.400 -0.740 0.000 2.725 164 D HA 0.216 4.855 4.640 -0.000 0.000 0.292 164 D C -0.620 175.610 176.300 -0.116 0.000 1.288 164 D CA -0.495 53.276 54.000 -0.382 0.000 0.784 164 D CB 2.497 43.248 40.800 -0.081 0.000 1.308 164 D HN 0.052 nan 8.370 nan 0.000 0.429 165 V N 1.030 121.067 119.914 0.206 0.000 2.681 165 V HA 0.360 4.480 4.120 -0.000 0.000 0.306 165 V C 1.716 177.922 176.094 0.186 0.000 1.077 165 V CA 2.029 64.503 62.300 0.289 0.000 1.224 165 V CB 0.457 32.403 31.823 0.204 0.000 0.879 165 V HN 0.958 nan 8.190 nan 0.000 0.494 166 G N 3.946 112.868 108.800 0.203 0.000 2.184 166 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 166 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 166 G C 0.053 175.046 174.900 0.155 0.000 0.995 166 G CA 0.117 45.305 45.100 0.147 0.000 0.651 166 G HN 0.737 nan 8.290 nan 0.000 0.511 167 M N 1.650 121.373 119.600 0.205 0.000 2.080 167 M HA 0.763 5.243 4.480 -0.000 0.000 0.350 167 M C -0.522 175.936 176.300 0.265 0.000 1.173 167 M CA -0.975 54.444 55.300 0.199 0.000 1.052 167 M CB 0.962 33.630 32.600 0.114 0.000 1.577 167 M HN 0.174 nan 8.290 nan 0.000 0.455 168 L N 5.325 126.647 121.223 0.165 0.000 2.289 168 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 168 L C -0.664 176.267 176.870 0.101 0.000 1.049 168 L CA 0.398 55.314 54.840 0.127 0.000 0.804 168 L CB 1.849 43.955 42.059 0.078 0.000 1.195 168 L HN 0.694 nan 8.230 nan 0.000 0.428 169 T N 5.695 120.302 114.554 0.088 0.000 2.749 169 T HA 0.460 4.809 4.350 -0.000 0.000 0.287 169 T C -0.352 174.348 174.700 -0.001 0.000 0.970 169 T CA -0.356 61.770 62.100 0.042 0.000 0.980 169 T CB 0.507 69.408 68.868 0.054 0.000 0.924 169 T HN 0.532 nan 8.240 nan 0.000 0.456 170 R N 2.018 122.486 120.500 -0.053 0.000 2.534 170 R HA 0.704 5.044 4.340 -0.000 0.000 0.301 170 R C -1.471 174.751 176.300 -0.130 0.000 0.961 170 R CA -0.674 55.392 56.100 -0.058 0.000 0.871 170 R CB 1.128 31.397 30.300 -0.052 0.000 1.170 170 R HN 0.689 nan 8.270 nan 0.000 0.446 171 A N 3.157 125.940 122.820 -0.061 0.000 2.332 171 A HA 0.424 4.743 4.320 -0.000 0.000 0.300 171 A C -0.898 176.653 177.584 -0.056 0.000 1.153 171 A CA -0.561 51.390 52.037 -0.145 0.000 0.764 171 A CB 1.661 20.655 19.000 -0.009 0.000 1.174 171 A HN 0.649 nan 8.150 nan 0.000 0.467 172 T N 3.216 117.662 114.554 -0.180 0.000 2.749 172 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 172 T C -0.616 174.018 174.700 -0.111 0.000 0.970 172 T CA 0.347 62.466 62.100 0.032 0.000 0.980 172 T CB -0.111 68.839 68.868 0.137 0.000 0.924 172 T HN 0.381 nan 8.240 nan 0.000 0.456 173 F N 1.121 121.249 119.950 0.296 0.000 2.631 173 F HA 0.563 5.090 4.527 -0.000 0.000 0.350 173 F C 1.032 177.028 175.800 0.327 0.000 1.080 173 F CA -1.253 56.955 58.000 0.347 0.000 1.026 173 F CB 1.015 40.343 39.000 0.547 0.000 1.347 173 F HN 0.300 nan 8.300 nan 0.000 0.501 174 L N -0.285 121.280 121.223 0.570 0.000 2.817 174 L HA 0.330 4.670 4.340 -0.000 0.000 0.248 174 L C -0.544 176.407 176.870 0.135 0.000 1.133 174 L CA 0.329 55.363 54.840 0.323 0.000 0.935 174 L CB 0.254 42.501 42.059 0.313 0.000 1.266 174 L HN 0.474 nan 8.230 nan 0.000 0.535 175 E N 0.039 120.283 120.200 0.073 0.000 2.413 175 E HA 0.245 4.594 4.350 -0.000 0.000 0.277 175 E C -1.033 175.172 176.600 -0.657 0.000 0.958 175 E CA -0.436 55.724 56.400 -0.401 0.000 0.779 175 E CB 1.466 30.656 29.700 -0.850 0.000 1.278 175 E HN 0.001 nan 8.360 nan 0.000 0.456 176 Q N 1.055 120.285 119.800 -0.951 0.000 3.181 176 Q HA 0.136 4.476 4.340 -0.000 0.000 0.293 176 Q C -0.685 174.915 176.000 -0.667 0.000 1.406 176 Q CA -0.279 54.552 55.803 -1.620 0.000 1.026 176 Q CB -0.318 27.441 28.738 -1.631 0.000 1.630 176 Q HN 0.234 nan 8.270 nan 0.000 0.553 177 W N 2.570 123.733 121.300 -0.228 0.000 2.343 177 W HA 0.019 4.678 4.660 -0.000 0.000 0.337 177 W C -1.908 174.691 176.519 0.133 0.000 1.320 177 W CA -1.324 56.055 57.345 0.057 0.000 1.290 177 W CB -0.271 29.336 29.460 0.244 0.000 1.206 177 W HN 0.304 nan 8.180 nan 0.000 0.565 178 P HA 0.107 nan 4.420 nan 0.000 0.268 178 P C 0.779 178.183 177.300 0.174 0.000 1.204 178 P CA 1.142 64.354 63.100 0.186 0.000 0.768 178 P CB 0.711 32.468 31.700 0.094 0.000 0.842 179 G N 2.119 111.003 108.800 0.141 0.000 2.155 179 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 179 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 179 G C 0.461 175.418 174.900 0.095 0.000 0.983 179 G CA -0.029 45.121 45.100 0.083 0.000 0.676 179 G HN 0.847 nan 8.290 nan 0.000 0.528 180 A N 0.235 123.149 122.820 0.157 0.000 2.546 180 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 180 A C 0.692 178.291 177.584 0.026 0.000 1.063 180 A CA 1.291 53.401 52.037 0.121 0.000 0.757 180 A CB 0.149 19.186 19.000 0.061 0.000 0.991 180 A HN 1.451 nan 8.150 nan 0.000 0.503 181 K N 0.983 121.464 120.400 0.134 0.000 2.562 181 K HA 0.669 4.989 4.320 -0.000 0.000 0.267 181 K C -1.823 174.895 176.600 0.197 0.000 0.938 181 K CA -0.856 55.491 56.287 0.100 0.000 0.840 181 K CB 1.740 34.269 32.500 0.048 0.000 1.390 181 K HN 0.254 nan 8.250 nan 0.000 0.428 182 V N 1.404 121.404 119.914 0.142 0.000 2.604 182 V HA 0.514 4.633 4.120 -0.000 0.000 0.305 182 V C -0.766 175.373 176.094 0.075 0.000 1.043 182 V CA -0.506 61.886 62.300 0.153 0.000 0.888 182 V CB 2.002 33.908 31.823 0.137 0.000 0.995 182 V HN 0.931 nan 8.190 nan 0.000 0.429 183 T N 3.576 118.179 114.554 0.083 0.000 2.848 183 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 183 T C -0.731 173.998 174.700 0.050 0.000 0.995 183 T CA -0.419 61.697 62.100 0.028 0.000 0.970 183 T CB 1.807 70.681 68.868 0.010 0.000 0.976 183 T HN 0.343 nan 8.240 nan 0.000 0.441 184 V N 4.549 124.481 119.914 0.031 0.000 2.378 184 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 184 V C -0.192 175.951 176.094 0.081 0.000 1.016 184 V CA -0.720 61.632 62.300 0.087 0.000 0.840 184 V CB 1.317 33.234 31.823 0.157 0.000 0.994 184 V HN 0.869 nan 8.190 nan 0.000 0.431 185 M N 6.315 125.957 119.600 0.071 0.000 2.113 185 M HA 0.559 5.039 4.480 -0.000 0.000 0.352 185 M C -0.843 175.514 176.300 0.094 0.000 1.170 185 M CA 0.003 55.335 55.300 0.053 0.000 1.053 185 M CB 1.082 33.690 32.600 0.012 0.000 1.601 185 M HN 0.449 nan 8.290 nan 0.000 0.459 186 I N 5.668 126.339 120.570 0.168 0.000 2.420 186 I HA 0.366 4.536 4.170 -0.000 0.000 0.282 186 I C -2.364 173.775 176.117 0.036 0.000 1.019 186 I CA -2.082 59.281 61.300 0.106 0.000 1.130 186 I CB 1.564 39.700 38.000 0.226 0.000 1.262 186 I HN 0.328 nan 8.210 nan 0.000 0.454 187 P HA 0.173 nan 4.420 nan 0.000 0.282 187 P C -0.560 176.676 177.300 -0.105 0.000 1.274 187 P CA 0.027 63.117 63.100 -0.015 0.000 0.770 187 P CB 0.430 32.115 31.700 -0.024 0.000 0.867 188 Y N 0.987 121.348 120.300 0.101 0.000 2.458 188 Y HA 0.158 4.707 4.550 -0.000 0.000 0.254 188 Y C 1.322 177.278 175.900 0.094 0.000 1.120 188 Y CA 0.558 58.678 58.100 0.033 0.000 1.282 188 Y CB 0.706 39.202 38.460 0.061 0.000 1.109 188 Y HN 0.398 nan 8.280 nan 0.000 0.526 189 S N -2.188 113.674 115.700 0.270 0.000 2.661 189 S HA 0.176 4.646 4.470 -0.000 0.000 0.268 189 S C 0.720 175.418 174.600 0.164 0.000 1.162 189 S CA -0.185 58.144 58.200 0.216 0.000 0.817 189 S CB 0.655 64.010 63.200 0.259 0.000 1.141 189 S HN 0.030 nan 8.310 nan 0.000 0.477 190 S N -0.027 115.752 115.700 0.131 0.000 2.474 190 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 190 S C 1.296 175.961 174.600 0.109 0.000 0.997 190 S CA 1.331 59.588 58.200 0.094 0.000 0.949 190 S CB -1.044 62.200 63.200 0.074 0.000 0.766 190 S HN 1.469 nan 8.310 nan 0.000 0.517 191 T N -2.609 112.041 114.554 0.160 0.000 3.145 191 T HA 0.468 4.817 4.350 -0.000 0.000 0.281 191 T C -0.497 174.361 174.700 0.263 0.000 1.003 191 T CA -0.632 61.575 62.100 0.179 0.000 0.901 191 T CB -0.396 68.581 68.868 0.181 0.000 1.112 191 T HN 0.290 nan 8.240 nan 0.000 0.535 192 F N 1.710 121.710 119.950 0.083 0.000 2.573 192 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 192 F C -1.379 174.480 175.800 0.099 0.000 1.148 192 F CA -0.334 57.699 58.000 0.055 0.000 0.940 192 F CB 2.173 41.208 39.000 0.058 0.000 1.214 192 F HN -0.061 nan 8.300 nan 0.000 0.448 193 T N 4.934 119.115 114.554 -0.623 0.000 2.881 193 T HA 0.228 4.578 4.350 -0.000 0.000 0.290 193 T C -1.944 172.440 174.700 -0.527 0.000 1.000 193 T CA -0.343 61.550 62.100 -0.345 0.000 0.978 193 T CB 1.056 69.817 68.868 -0.177 0.000 0.997 193 T HN 0.606 nan 8.240 nan 0.000 0.443 194 W N 3.749 124.859 121.300 -0.315 0.000 2.475 194 W HA 0.586 5.246 4.660 -0.000 0.000 0.317 194 W C -1.101 175.388 176.519 -0.051 0.000 1.046 194 W CA -0.684 56.546 57.345 -0.191 0.000 1.215 194 W CB 0.818 30.343 29.460 0.108 0.000 1.335 194 W HN 0.595 nan 8.180 nan 0.000 0.471 195 c N 5.559 123.800 118.600 -0.599 0.000 2.281 195 c HA 0.698 5.268 4.570 -0.000 0.000 0.323 195 c C 0.873 174.376 174.090 -0.978 0.000 1.270 195 c CA -0.650 55.356 56.329 -0.539 0.000 1.559 195 c CB 0.076 42.386 42.510 -0.334 0.000 2.239 195 c HN 0.838 nan 8.230 nan 0.000 0.488 196 G N 2.423 110.785 108.800 -0.730 0.000 2.325 196 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 196 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 196 G C -0.873 173.859 174.900 -0.280 0.000 1.134 196 G CA -0.004 44.715 45.100 -0.635 0.000 0.876 196 G HN 0.810 nan 8.290 nan 0.000 0.452 197 E N 2.305 122.354 120.200 -0.250 0.000 2.222 197 E HA 0.485 4.834 4.350 -0.000 0.000 0.267 197 E C -0.919 175.624 176.600 -0.094 0.000 0.884 197 E CA -0.715 55.602 56.400 -0.137 0.000 0.764 197 E CB 1.559 31.176 29.700 -0.137 0.000 1.169 197 E HN 0.324 nan 8.360 nan 0.000 0.413 198 L N 3.513 124.703 121.223 -0.055 0.000 2.319 198 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 198 L C 0.205 177.037 176.870 -0.063 0.000 1.005 198 L CA -0.865 53.941 54.840 -0.055 0.000 0.828 198 L CB 1.756 43.793 42.059 -0.037 0.000 1.227 198 L HN 0.621 nan 8.230 nan 0.000 0.415 199 G N 2.298 111.048 108.800 -0.083 0.000 2.384 199 G HA2 0.581 4.540 3.960 -0.000 0.000 0.316 199 G HA3 0.581 4.540 3.960 -0.000 0.000 0.316 199 G C -0.014 174.787 174.900 -0.165 0.000 1.160 199 G CA -0.366 44.678 45.100 -0.094 0.000 0.936 199 G HN 0.714 nan 8.290 nan 0.000 0.455 200 A N 2.751 125.408 122.820 -0.272 0.000 2.488 200 A HA 0.589 4.909 4.320 -0.000 0.000 0.249 200 A C 0.531 177.944 177.584 -0.284 0.000 1.083 200 A CA -0.032 51.695 52.037 -0.516 0.000 0.768 200 A CB -0.155 18.214 19.000 -1.052 0.000 1.017 200 A HN 1.158 nan 8.150 nan 0.000 0.496 201 I N -0.192 120.234 120.570 -0.240 0.000 3.206 201 I HA 0.663 4.833 4.170 -0.000 0.000 0.313 201 I C 0.384 176.539 176.117 0.065 0.000 1.103 201 I CA -0.971 60.302 61.300 -0.045 0.000 0.985 201 I CB 1.563 39.546 38.000 -0.029 0.000 1.240 201 I HN 0.523 nan 8.210 nan 0.000 0.464 202 S N 0.975 116.745 115.700 0.116 0.000 2.643 202 S HA -0.130 4.340 4.470 -0.000 0.000 0.310 202 S C 1.119 175.814 174.600 0.158 0.000 1.253 202 S CA 0.654 58.947 58.200 0.155 0.000 1.047 202 S CB 0.053 63.305 63.200 0.087 0.000 0.767 202 S HN 0.907 nan 8.310 nan 0.000 0.498 203 E N 2.374 122.695 120.200 0.202 0.000 2.209 203 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 203 E C 1.242 177.903 176.600 0.101 0.000 0.993 203 E CA 1.342 57.848 56.400 0.176 0.000 0.819 203 E CB 0.043 29.832 29.700 0.149 0.000 0.745 203 E HN 0.770 nan 8.360 nan 0.000 0.477 204 E N 0.315 120.561 120.200 0.077 0.000 2.299 204 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 204 E C 0.677 177.302 176.600 0.041 0.000 0.998 204 E CA 0.165 56.595 56.400 0.051 0.000 0.851 204 E CB 0.183 29.907 29.700 0.039 0.000 0.795 204 E HN 0.036 nan 8.360 nan 0.000 0.492 205 S N 1.002 116.728 115.700 0.043 0.000 2.603 205 S HA 0.426 4.896 4.470 -0.000 0.000 0.268 205 S C 0.253 174.867 174.600 0.023 0.000 1.317 205 S CA -0.420 57.796 58.200 0.028 0.000 1.012 205 S CB 1.290 64.504 63.200 0.023 0.000 0.926 205 S HN 0.283 nan 8.310 nan 0.000 0.539 206 A N 2.372 125.201 122.820 0.015 0.000 2.302 206 A HA 0.638 4.958 4.320 -0.000 0.000 0.285 206 A C -2.501 175.086 177.584 0.006 0.000 1.105 206 A CA -1.739 50.305 52.037 0.013 0.000 0.816 206 A CB -0.490 18.517 19.000 0.012 0.000 1.067 206 A HN 0.512 nan 8.150 nan 0.000 0.489 207 P HA 0.127 nan 4.420 nan 0.000 0.268 207 P C -0.876 176.421 177.300 -0.006 0.000 1.208 207 P CA 0.314 63.411 63.100 -0.005 0.000 0.777 207 P CB 0.308 32.007 31.700 -0.001 0.000 0.875 208 Q N 2.646 122.438 119.800 -0.013 0.000 2.700 208 Q HA 0.279 4.619 4.340 -0.000 0.000 0.249 208 Q C -2.254 173.739 176.000 -0.012 0.000 1.033 208 Q CA -1.832 53.965 55.803 -0.011 0.000 0.804 208 Q CB 1.194 29.923 28.738 -0.015 0.000 1.164 208 Q HN 0.391 nan 8.270 nan 0.000 0.500 209 P HA 0.007 nan 4.420 nan 0.000 0.274 209 P C -0.088 177.208 177.300 -0.006 0.000 1.237 209 P CA -0.089 63.008 63.100 -0.005 0.000 0.793 209 P CB 1.231 32.934 31.700 0.004 0.000 0.977 210 S N 1.258 116.952 115.700 -0.010 0.000 2.655 210 S HA 0.182 4.652 4.470 -0.000 0.000 0.265 210 S C 0.426 175.017 174.600 -0.015 0.000 1.240 210 S CA -0.706 57.486 58.200 -0.014 0.000 0.986 210 S CB 0.010 63.198 63.200 -0.020 0.000 0.985 210 S HN 0.397 nan 8.310 nan 0.000 0.562 211 L N 2.344 123.550 121.223 -0.028 0.000 2.384 211 L HA 0.434 4.774 4.340 -0.000 0.000 0.258 211 L C -0.665 176.134 176.870 -0.119 0.000 1.266 211 L CA 0.361 55.176 54.840 -0.041 0.000 1.162 211 L CB -1.048 40.995 42.059 -0.028 0.000 1.375 211 L HN 0.662 nan 8.230 nan 0.000 0.420 212 S N 3.086 118.741 115.700 -0.075 0.000 2.605 212 S HA 0.903 5.373 4.470 -0.000 0.000 0.308 212 S C -0.193 174.389 174.600 -0.029 0.000 1.113 212 S CA -0.377 57.767 58.200 -0.095 0.000 1.049 212 S CB 1.583 64.776 63.200 -0.012 0.000 1.001 212 S HN 0.758 nan 8.310 nan 0.000 0.480 213 A N 2.764 125.575 122.820 -0.016 0.000 2.386 213 A HA 0.892 5.212 4.320 -0.000 0.000 0.308 213 A C -0.480 177.158 177.584 0.090 0.000 1.128 213 A CA -0.916 51.178 52.037 0.096 0.000 0.789 213 A CB 1.316 20.459 19.000 0.238 0.000 1.325 213 A HN 0.744 nan 8.150 nan 0.000 0.437 214 R N 0.712 121.255 120.500 0.071 0.000 2.468 214 R HA 0.495 4.834 4.340 -0.000 0.000 0.302 214 R C -1.118 175.187 176.300 0.010 0.000 1.041 214 R CA 0.069 56.189 56.100 0.034 0.000 0.899 214 R CB 1.284 31.601 30.300 0.028 0.000 1.167 214 R HN 0.774 nan 8.270 nan 0.000 0.483 215 S N 5.586 121.276 115.700 -0.017 0.000 2.530 215 S HA 0.500 4.970 4.470 -0.000 0.000 0.322 215 S C -2.427 172.091 174.600 -0.137 0.000 1.085 215 S CA -1.600 56.567 58.200 -0.056 0.000 1.096 215 S CB 1.465 64.642 63.200 -0.039 0.000 0.988 215 S HN 0.514 nan 8.310 nan 0.000 0.466 216 P HA 0.151 nan 4.420 nan 0.000 0.268 216 P C 1.057 178.268 177.300 -0.148 0.000 1.541 216 P CA -0.342 62.642 63.100 -0.194 0.000 1.093 216 P CB 0.827 32.419 31.700 -0.180 0.000 1.551 217 V N 2.491 122.277 119.914 -0.213 0.000 2.332 217 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 217 V C 1.462 177.526 176.094 -0.050 0.000 1.055 217 V CA 1.832 64.037 62.300 -0.159 0.000 1.038 217 V CB -0.736 30.901 31.823 -0.309 0.000 0.651 217 V HN 0.547 nan 8.190 nan 0.000 0.450 218 c N 1.458 120.046 118.600 -0.021 0.000 2.541 218 c HA 0.331 4.901 4.570 -0.000 0.000 0.405 218 c C 0.733 174.902 174.090 0.131 0.000 1.345 218 c CA -1.402 54.983 56.329 0.094 0.000 1.677 218 c CB -1.882 40.716 42.510 0.147 0.000 2.361 218 c HN 0.375 nan 8.230 nan 0.000 0.583 219 K N 2.564 123.014 120.400 0.084 0.000 2.447 219 K HA 0.006 4.326 4.320 -0.000 0.000 0.281 219 K C 0.569 177.186 176.600 0.028 0.000 1.031 219 K CA 0.486 56.784 56.287 0.019 0.000 1.019 219 K CB 0.131 32.633 32.500 0.003 0.000 0.918 219 K HN 0.547 nan 8.250 nan 0.000 0.476 220 N N 1.943 120.629 118.700 -0.023 0.000 2.688 220 N HA -0.160 4.579 4.740 -0.000 0.000 0.261 220 N C 0.352 175.815 175.510 -0.078 0.000 1.116 220 N CA 0.857 53.870 53.050 -0.061 0.000 0.689 220 N CB -1.165 37.271 38.487 -0.085 0.000 0.882 220 N HN 0.664 nan 8.380 nan 0.000 0.554 221 S N -0.402 115.229 115.700 -0.115 0.000 2.440 221 S HA -0.068 4.401 4.470 -0.000 0.000 0.238 221 S C 2.017 176.417 174.600 -0.334 0.000 1.010 221 S CA 1.004 59.026 58.200 -0.298 0.000 0.972 221 S CB -0.200 62.575 63.200 -0.709 0.000 0.774 221 S HN 0.708 nan 8.310 nan 0.000 0.501 222 A N 2.341 125.038 122.820 -0.206 0.000 2.015 222 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 222 A C 2.167 179.695 177.584 -0.094 0.000 1.163 222 A CA 1.067 53.028 52.037 -0.128 0.000 0.646 222 A CB -0.633 18.322 19.000 -0.076 0.000 0.806 222 A HN 0.423 nan 8.150 nan 0.000 0.448 223 R N -0.946 119.445 120.500 -0.182 0.000 2.285 223 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 223 R C -0.133 175.977 176.300 -0.316 0.000 1.068 223 R CA 0.956 56.904 56.100 -0.254 0.000 1.004 223 R CB -0.341 29.709 30.300 -0.416 0.000 0.873 223 R HN 0.584 nan 8.270 nan 0.000 0.467 224 Y N 0.155 120.427 120.300 -0.046 0.000 2.658 224 Y HA 0.128 4.678 4.550 -0.000 0.000 0.276 224 Y C 1.933 177.918 175.900 0.142 0.000 1.167 224 Y CA 0.208 58.278 58.100 -0.049 0.000 1.230 224 Y CB 0.459 38.807 38.460 -0.186 0.000 1.144 224 Y HN 0.106 nan 8.280 nan 0.000 0.529 225 S N -1.462 114.354 115.700 0.193 0.000 2.402 225 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 225 S C 1.141 175.833 174.600 0.153 0.000 1.021 225 S CA 1.065 59.361 58.200 0.162 0.000 0.974 225 S CB -0.420 62.830 63.200 0.084 0.000 0.800 225 S HN 0.409 nan 8.310 nan 0.000 0.484 226 T N -1.131 113.516 114.554 0.155 0.000 2.716 226 T HA 0.575 4.925 4.350 -0.000 0.000 0.286 226 T C 0.381 175.124 174.700 0.073 0.000 1.052 226 T CA -0.062 62.081 62.100 0.072 0.000 1.024 226 T CB 1.319 70.173 68.868 -0.024 0.000 1.349 226 T HN 0.230 nan 8.240 nan 0.000 0.525 227 S N -1.078 114.581 115.700 -0.068 0.000 2.572 227 S HA 0.244 4.714 4.470 -0.000 0.000 0.228 227 S C 1.413 175.882 174.600 -0.218 0.000 0.963 227 S CA -0.545 57.548 58.200 -0.179 0.000 0.939 227 S CB -0.417 62.667 63.200 -0.194 0.000 0.804 227 S HN 0.690 nan 8.310 nan 0.000 0.480 228 K N 0.610 120.837 120.400 -0.289 0.000 2.074 228 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 228 K C 0.239 176.531 176.600 -0.514 0.000 1.048 228 K CA 1.567 57.548 56.287 -0.511 0.000 0.926 228 K CB -0.260 31.718 32.500 -0.870 0.000 0.713 228 K HN 0.519 nan 8.250 nan 0.000 0.444 229 F N -0.996 118.946 119.950 -0.013 0.000 2.653 229 F HA 0.111 4.638 4.527 -0.000 0.000 0.304 229 F C 1.818 177.605 175.800 -0.020 0.000 1.092 229 F CA -0.761 57.241 58.000 0.002 0.000 1.279 229 F CB -0.656 38.368 39.000 0.039 0.000 1.044 229 F HN -0.027 nan 8.300 nan 0.000 0.564 230 C N 0.497 119.760 119.300 -0.062 0.000 2.363 230 C HA -0.289 4.171 4.460 -0.000 0.000 0.274 230 C C 2.947 177.912 174.990 -0.041 0.000 1.183 230 C CA 2.044 60.901 59.018 -0.269 0.000 1.771 230 C CB -0.791 26.672 27.740 -0.462 0.000 2.059 230 C HN 0.603 nan 8.230 nan 0.000 0.455 231 E N 0.450 120.641 120.200 -0.015 0.000 2.051 231 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 231 E C 1.980 178.616 176.600 0.060 0.000 0.991 231 E CA 2.081 58.492 56.400 0.020 0.000 0.799 231 E CB 0.057 29.762 29.700 0.008 0.000 0.748 231 E HN 0.543 nan 8.360 nan 0.000 0.449 232 V N 0.439 120.411 119.914 0.097 0.000 2.407 232 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 232 V C 1.992 178.137 176.094 0.085 0.000 1.055 232 V CA 2.023 64.375 62.300 0.087 0.000 1.049 232 V CB -0.717 31.163 31.823 0.095 0.000 0.662 232 V HN 0.196 nan 8.190 nan 0.000 0.455 233 D N 0.765 121.243 120.400 0.129 0.000 2.378 233 D HA 0.103 4.743 4.640 -0.000 0.000 0.222 233 D C 1.724 178.117 176.300 0.154 0.000 0.980 233 D CA 1.133 55.229 54.000 0.161 0.000 0.907 233 D CB -0.287 40.690 40.800 0.295 0.000 0.899 233 D HN 0.648 nan 8.370 nan 0.000 0.527 234 G N -0.860 108.009 108.800 0.114 0.000 2.136 234 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 234 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 234 G C 0.205 175.173 174.900 0.112 0.000 0.989 234 G CA 0.173 45.330 45.100 0.096 0.000 0.682 234 G HN 0.384 nan 8.290 nan 0.000 0.522 235 c N 2.201 120.877 118.600 0.126 0.000 2.317 235 c HA 0.776 5.346 4.570 -0.000 0.000 0.306 235 c C 0.638 174.750 174.090 0.035 0.000 1.087 235 c CA 0.005 56.412 56.329 0.130 0.000 1.529 235 c CB -0.551 42.124 42.510 0.276 0.000 1.880 235 c HN 0.866 nan 8.230 nan 0.000 0.417 236 T N -1.081 113.497 114.554 0.040 0.000 2.900 236 T HA 0.625 4.975 4.350 -0.000 0.000 0.295 236 T C 0.802 175.518 174.700 0.027 0.000 1.044 236 T CA 0.009 62.117 62.100 0.015 0.000 0.995 236 T CB 1.716 70.587 68.868 0.005 0.000 1.072 236 T HN 0.437 nan 8.240 nan 0.000 0.473 237 A N 1.397 124.230 122.820 0.023 0.000 1.978 237 A HA -0.090 4.229 4.320 -0.000 0.000 0.220 237 A C 2.113 179.697 177.584 0.001 0.000 1.170 237 A CA 1.513 53.559 52.037 0.015 0.000 0.636 237 A CB -0.713 18.296 19.000 0.015 0.000 0.810 237 A HN 0.912 nan 8.150 nan 0.000 0.448 238 E N 0.263 120.465 120.200 0.003 0.000 2.150 238 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 238 E C 1.720 178.322 176.600 0.004 0.000 0.985 238 E CA 1.652 58.052 56.400 0.001 0.000 0.814 238 E CB -1.291 28.410 29.700 0.002 0.000 0.752 238 E HN 0.753 nan 8.360 nan 0.000 0.466 239 T N -2.930 111.630 114.554 0.010 0.000 3.086 239 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 239 T C 1.384 176.090 174.700 0.010 0.000 1.074 239 T CA 0.391 62.499 62.100 0.014 0.000 0.988 239 T CB 0.240 69.123 68.868 0.026 0.000 0.988 239 T HN 0.311 nan 8.240 nan 0.000 0.530 240 G N 2.055 110.854 108.800 -0.001 0.000 2.136 240 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 240 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 240 G C 0.531 175.421 174.900 -0.017 0.000 0.989 240 G CA -0.092 44.993 45.100 -0.024 0.000 0.682 240 G HN 0.521 nan 8.290 nan 0.000 0.522 241 M N -1.160 118.457 119.600 0.028 0.000 2.249 241 M HA -0.150 4.330 4.480 -0.000 0.000 0.198 241 M C 0.053 176.394 176.300 0.068 0.000 0.394 241 M CA 1.415 56.761 55.300 0.077 0.000 0.427 241 M CB -2.252 30.394 32.600 0.078 0.000 1.307 241 M HN 0.738 nan 8.290 nan 0.000 0.924 242 E N 0.276 120.512 120.200 0.059 0.000 2.218 242 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 242 E C 0.057 176.697 176.600 0.066 0.000 0.879 242 E CA -0.609 55.823 56.400 0.054 0.000 0.762 242 E CB 2.344 32.063 29.700 0.031 0.000 1.166 242 E HN 0.216 nan 8.360 nan 0.000 0.415 243 K N 4.874 125.319 120.400 0.075 0.000 2.756 243 K HA 0.240 4.560 4.320 -0.000 0.000 0.218 243 K C -1.004 175.630 176.600 0.056 0.000 1.057 243 K CA -0.527 55.805 56.287 0.074 0.000 1.056 243 K CB 0.541 33.108 32.500 0.111 0.000 1.235 243 K HN 0.395 nan 8.250 nan 0.000 0.547 244 M N 2.193 121.814 119.600 0.035 0.000 2.249 244 M HA 0.235 4.715 4.480 -0.000 0.000 0.351 244 M C 0.192 176.496 176.300 0.007 0.000 1.180 244 M CA -0.330 54.981 55.300 0.017 0.000 1.127 244 M CB 0.914 33.518 32.600 0.007 0.000 1.546 244 M HN 0.552 nan 8.290 nan 0.000 0.461 245 S N 2.690 118.385 115.700 -0.008 0.000 2.557 245 S HA 0.619 5.089 4.470 -0.000 0.000 0.291 245 S C -0.801 173.769 174.600 -0.050 0.000 1.116 245 S CA -1.023 57.166 58.200 -0.019 0.000 0.992 245 S CB 1.798 64.990 63.200 -0.014 0.000 1.028 245 S HN 0.623 nan 8.310 nan 0.000 0.484 246 L N 3.904 125.099 121.223 -0.047 0.000 2.462 246 L HA 0.327 4.666 4.340 -0.000 0.000 0.272 246 L C 0.533 177.328 176.870 -0.124 0.000 1.166 246 L CA 0.193 54.990 54.840 -0.072 0.000 0.880 246 L CB -0.111 41.929 42.059 -0.033 0.000 1.142 246 L HN 0.956 nan 8.230 nan 0.000 0.473 247 L N 2.598 123.675 121.223 -0.244 0.000 2.168 247 L HA 0.089 4.429 4.340 -0.000 0.000 0.203 247 L C 0.839 177.481 176.870 -0.380 0.000 1.078 247 L CA 0.259 54.831 54.840 -0.446 0.000 0.780 247 L CB -0.249 41.262 42.059 -0.913 0.000 0.939 247 L HN 0.626 nan 8.230 nan 0.000 0.451 248 T N 3.276 117.673 114.554 -0.262 0.000 2.784 248 T HA 0.117 4.467 4.350 -0.000 0.000 0.291 248 T C -2.174 172.555 174.700 0.049 0.000 0.942 248 T CA -0.882 61.216 62.100 -0.003 0.000 1.161 248 T CB 0.380 69.269 68.868 0.036 0.000 0.885 248 T HN 0.051 nan 8.240 nan 0.000 0.534 249 P HA 0.037 nan 4.420 nan 0.000 0.269 249 P C 0.913 178.288 177.300 0.124 0.000 1.215 249 P CA -0.583 62.586 63.100 0.114 0.000 0.780 249 P CB 0.601 32.370 31.700 0.116 0.000 0.898 250 F N 3.070 123.033 119.950 0.022 0.000 2.085 250 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 250 F C 1.901 177.713 175.800 0.020 0.000 1.096 250 F CA 2.594 60.604 58.000 0.016 0.000 1.227 250 F CB -1.124 37.883 39.000 0.012 0.000 0.983 250 F HN 0.419 nan 8.300 nan 0.000 0.482 251 G N -0.213 108.381 108.800 -0.343 0.000 3.383 251 G HA2 0.380 4.340 3.960 -0.000 0.000 0.251 251 G HA3 0.380 4.340 3.960 -0.000 0.000 0.251 251 G C 0.698 175.481 174.900 -0.195 0.000 1.203 251 G CA 0.164 45.003 45.100 -0.435 0.000 0.852 251 G HN 0.726 nan 8.290 nan 0.000 0.531 252 G N 0.309 109.042 108.800 -0.112 0.000 2.563 252 G HA2 0.530 4.490 3.960 -0.000 0.000 0.283 252 G HA3 0.530 4.490 3.960 -0.000 0.000 0.283 252 G C -2.136 172.742 174.900 -0.036 0.000 1.309 252 G CA -1.000 44.082 45.100 -0.030 0.000 1.022 252 G HN 0.116 nan 8.290 nan 0.000 0.501 253 P HA 0.117 nan 4.420 nan 0.000 0.271 253 P C -1.501 175.801 177.300 0.003 0.000 1.238 253 P CA -0.807 62.296 63.100 0.005 0.000 0.794 253 P CB 0.468 32.186 31.700 0.029 0.000 0.959 254 P HA -0.110 nan 4.420 nan 0.000 0.219 254 P C -0.139 177.166 177.300 0.009 0.000 1.150 254 P CA 1.213 64.314 63.100 0.002 0.000 0.814 254 P CB 0.097 31.798 31.700 0.003 0.000 0.787 255 Q N 1.339 121.150 119.800 0.018 0.000 2.301 255 Q HA 0.105 4.445 4.340 -0.000 0.000 0.262 255 Q C 0.078 176.095 176.000 0.028 0.000 1.168 255 Q CA 0.659 56.471 55.803 0.015 0.000 0.908 255 Q CB -0.436 28.315 28.738 0.021 0.000 1.348 255 Q HN 0.370 nan 8.270 nan 0.000 0.441 256 Q N 1.173 120.977 119.800 0.007 0.000 2.286 256 Q HA 0.600 4.940 4.340 -0.000 0.000 0.257 256 Q C -0.699 175.288 176.000 -0.022 0.000 0.941 256 Q CA -0.459 55.344 55.803 -0.001 0.000 0.912 256 Q CB 1.251 29.985 28.738 -0.007 0.000 1.192 256 Q HN 0.656 nan 8.270 nan 0.000 0.410 257 A N 3.216 126.002 122.820 -0.057 0.000 2.350 257 A HA 0.673 4.993 4.320 -0.000 0.000 0.324 257 A C -0.867 176.614 177.584 -0.171 0.000 1.118 257 A CA -0.690 51.285 52.037 -0.105 0.000 0.783 257 A CB 1.081 20.014 19.000 -0.112 0.000 1.236 257 A HN 0.679 nan 8.150 nan 0.000 0.457 258 K N 1.114 121.441 120.400 -0.121 0.000 2.435 258 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 258 K C -0.879 175.674 176.600 -0.077 0.000 0.954 258 K CA -0.500 55.724 56.287 -0.104 0.000 0.820 258 K CB 2.467 34.933 32.500 -0.057 0.000 1.292 258 K HN 0.878 nan 8.250 nan 0.000 0.436 259 M N -0.083 119.478 119.600 -0.066 0.000 2.598 259 M HA 0.523 5.003 4.480 -0.000 0.000 0.317 259 M C -0.882 175.423 176.300 0.008 0.000 1.179 259 M CA -0.727 54.558 55.300 -0.025 0.000 0.936 259 M CB 1.767 34.337 32.600 -0.049 0.000 1.713 259 M HN 0.302 nan 8.290 nan 0.000 0.460 260 N N 0.725 119.453 118.700 0.047 0.000 2.400 260 N HA 0.406 5.145 4.740 -0.000 0.000 0.288 260 N C 0.232 175.792 175.510 0.084 0.000 1.024 260 N CA -0.259 52.828 53.050 0.062 0.000 0.894 260 N CB 1.860 40.385 38.487 0.064 0.000 1.173 260 N HN 0.869 nan 8.380 nan 0.000 0.487 261 T N -1.115 113.486 114.554 0.078 0.000 3.044 261 T HA -0.009 4.341 4.350 -0.000 0.000 0.255 261 T C 1.941 176.660 174.700 0.032 0.000 1.073 261 T CA 0.360 62.493 62.100 0.055 0.000 1.125 261 T CB -0.660 68.264 68.868 0.093 0.000 0.908 261 T HN 0.526 nan 8.240 nan 0.000 0.480 262 c N 2.568 121.253 118.600 0.142 0.000 2.396 262 c HA -0.014 4.556 4.570 -0.000 0.000 0.277 262 c C -0.042 174.199 174.090 0.252 0.000 1.231 262 c CA 0.636 57.126 56.329 0.268 0.000 1.775 262 c CB -1.690 40.983 42.510 0.272 0.000 2.036 262 c HN 0.454 nan 8.230 nan 0.000 0.484 263 P HA -0.069 nan 4.420 nan 0.000 0.221 263 P C 1.330 178.647 177.300 0.029 0.000 1.145 263 P CA 1.288 64.455 63.100 0.111 0.000 0.795 263 P CB -0.370 31.322 31.700 -0.014 0.000 0.775 264 c N -2.823 115.675 118.600 -0.170 0.000 2.422 264 c HA -0.155 4.415 4.570 -0.000 0.000 0.279 264 c C 2.341 176.280 174.090 -0.252 0.000 1.305 264 c CA 0.645 56.730 56.329 -0.407 0.000 1.757 264 c CB -1.963 39.759 42.510 -1.313 0.000 1.962 264 c HN 0.230 nan 8.230 nan 0.000 0.499 265 Y N -0.565 119.706 120.300 -0.048 0.000 2.145 265 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 265 Y C 2.365 178.192 175.900 -0.121 0.000 1.145 265 Y CA 1.805 59.920 58.100 0.026 0.000 1.148 265 Y CB -1.073 37.357 38.460 -0.051 0.000 0.981 265 Y HN 0.338 nan 8.280 nan 0.000 0.507 266 Y N 0.117 120.505 120.300 0.146 0.000 2.384 266 Y HA -0.226 4.324 4.550 -0.000 0.000 0.289 266 Y C 2.406 178.279 175.900 -0.046 0.000 1.152 266 Y CA 1.626 59.749 58.100 0.038 0.000 1.258 266 Y CB -0.256 38.199 38.460 -0.009 0.000 0.979 266 Y HN 0.093 nan 8.280 nan 0.000 0.549 267 K N -1.376 119.003 120.400 -0.036 0.000 2.166 267 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 267 K C 0.882 177.273 176.600 -0.349 0.000 1.052 267 K CA 1.124 57.249 56.287 -0.270 0.000 0.969 267 K CB -0.021 32.173 32.500 -0.510 0.000 0.761 267 K HN 0.242 nan 8.250 nan 0.000 0.459 268 Y N 0.024 120.361 120.300 0.063 0.000 2.607 268 Y HA 0.231 4.781 4.550 -0.000 0.000 0.276 268 Y C 0.911 176.865 175.900 0.090 0.000 1.117 268 Y CA -0.172 57.980 58.100 0.087 0.000 1.273 268 Y CB 0.042 38.575 38.460 0.122 0.000 1.282 268 Y HN -0.131 nan 8.280 nan 0.000 0.514 269 S N 1.310 117.161 115.700 0.252 0.000 2.626 269 S HA 0.009 4.479 4.470 -0.000 0.000 0.303 269 S C 1.408 176.063 174.600 0.091 0.000 1.256 269 S CA 0.213 58.518 58.200 0.174 0.000 1.069 269 S CB 0.525 63.802 63.200 0.128 0.000 0.807 269 S HN 0.299 nan 8.310 nan 0.000 0.500 270 V N 3.195 123.157 119.914 0.079 0.000 3.235 270 V HA 0.223 4.343 4.120 -0.000 0.000 0.259 270 V C 0.919 177.022 176.094 0.016 0.000 1.133 270 V CA 0.451 62.779 62.300 0.046 0.000 1.128 270 V CB -0.600 31.250 31.823 0.045 0.000 0.757 270 V HN 0.655 nan 8.190 nan 0.000 0.469 271 S N 1.823 117.525 115.700 0.004 0.000 2.617 271 S HA 0.503 4.973 4.470 -0.000 0.000 0.269 271 S C -2.228 172.348 174.600 -0.041 0.000 1.292 271 S CA -0.467 57.717 58.200 -0.026 0.000 1.010 271 S CB 0.828 64.000 63.200 -0.047 0.000 0.944 271 S HN 0.367 nan 8.310 nan 0.000 0.536 272 P HA 0.417 nan 4.420 nan 0.000 0.274 272 P C -1.029 176.224 177.300 -0.078 0.000 1.237 272 P CA -0.266 62.809 63.100 -0.042 0.000 0.793 272 P CB 0.449 32.133 31.700 -0.026 0.000 0.977 273 L N 1.994 123.172 121.223 -0.075 0.000 2.350 273 L HA 0.516 4.856 4.340 -0.000 0.000 0.260 273 L C -2.225 174.670 176.870 0.040 0.000 1.015 273 L CA -2.280 52.493 54.840 -0.112 0.000 0.821 273 L CB 1.646 43.451 42.059 -0.423 0.000 1.370 273 L HN 0.230 nan 8.230 nan 0.000 0.416 274 P HA 0.128 nan 4.420 nan 0.000 0.266 274 P C -0.767 176.628 177.300 0.159 0.000 1.195 274 P CA -0.208 62.952 63.100 0.099 0.000 0.768 274 P CB 0.562 32.310 31.700 0.080 0.000 0.838 275 A N 4.041 126.907 122.820 0.077 0.000 2.440 275 A HA 0.527 4.847 4.320 -0.000 0.000 0.251 275 A C -0.090 177.485 177.584 -0.014 0.000 1.089 275 A CA 0.041 52.104 52.037 0.044 0.000 0.779 275 A CB -0.171 18.841 19.000 0.020 0.000 1.022 275 A HN 0.428 nan 8.150 nan 0.000 0.492 276 M N 1.781 121.329 119.600 -0.087 0.000 2.457 276 M HA 0.173 4.652 4.480 -0.000 0.000 0.300 276 M C 0.349 176.556 176.300 -0.155 0.000 1.141 276 M CA -0.524 54.676 55.300 -0.167 0.000 0.901 276 M CB 1.651 34.070 32.600 -0.301 0.000 1.687 276 M HN 0.953 nan 8.290 nan 0.000 0.449 277 D N 1.404 121.723 120.400 -0.136 0.000 2.117 277 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 277 D C 0.188 176.499 176.300 0.020 0.000 0.987 277 D CA 1.963 55.950 54.000 -0.021 0.000 0.829 277 D CB 0.488 41.343 40.800 0.093 0.000 0.961 277 D HN 0.694 nan 8.370 nan 0.000 0.460 278 H N -2.938 116.064 119.070 -0.113 0.000 2.967 278 H HA 0.404 4.960 4.556 -0.000 0.000 0.318 278 H C -1.370 173.863 175.328 -0.159 0.000 1.375 278 H CA -1.052 54.917 56.048 -0.131 0.000 1.132 278 H CB 0.054 29.758 29.762 -0.096 0.000 1.848 278 H HN -0.023 nan 8.280 nan 0.000 0.524 279 L N 1.344 122.508 121.223 -0.098 0.000 2.341 279 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 279 L C -0.171 176.713 176.870 0.023 0.000 1.009 279 L CA -1.084 53.675 54.840 -0.136 0.000 0.819 279 L CB 2.426 44.361 42.059 -0.207 0.000 1.323 279 L HN 0.437 nan 8.230 nan 0.000 0.425 280 I N 2.523 123.108 120.570 0.025 0.000 2.321 280 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 280 I C 0.772 176.906 176.117 0.029 0.000 0.998 280 I CA -0.266 61.063 61.300 0.048 0.000 1.227 280 I CB 1.625 39.657 38.000 0.054 0.000 1.368 280 I HN 0.598 nan 8.210 nan 0.000 0.466 281 L N 5.872 127.113 121.223 0.030 0.000 2.202 281 L HA 0.345 4.685 4.340 -0.000 0.000 0.205 281 L C 0.859 177.778 176.870 0.082 0.000 1.083 281 L CA 0.401 55.284 54.840 0.071 0.000 0.790 281 L CB -0.096 42.014 42.059 0.085 0.000 0.942 281 L HN 0.743 nan 8.230 nan 0.000 0.452 282 A N -0.179 122.669 122.820 0.047 0.000 2.586 282 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 282 A C -2.003 175.583 177.584 0.004 0.000 1.062 282 A CA -0.601 51.451 52.037 0.025 0.000 0.666 282 A CB 1.386 20.407 19.000 0.034 0.000 1.281 282 A HN 0.133 nan 8.150 nan 0.000 0.421 283 D N -0.820 119.572 120.400 -0.014 0.000 2.570 283 D HA 0.676 5.316 4.640 -0.000 0.000 0.244 283 D C -1.352 174.924 176.300 -0.040 0.000 1.178 283 D CA -0.451 53.531 54.000 -0.030 0.000 0.881 283 D CB 1.513 42.295 40.800 -0.030 0.000 1.453 283 D HN 0.969 nan 8.370 nan 0.000 0.447 284 L N 0.526 121.713 121.223 -0.059 0.000 2.439 284 L HA 0.824 5.164 4.340 -0.000 0.000 0.270 284 L C -1.275 175.536 176.870 -0.098 0.000 0.972 284 L CA -0.403 54.398 54.840 -0.065 0.000 0.836 284 L CB 1.487 43.509 42.059 -0.062 0.000 1.255 284 L HN 0.819 nan 8.230 nan 0.000 0.404 285 A N 3.017 125.792 122.820 -0.074 0.000 2.282 285 A HA 0.757 5.077 4.320 -0.000 0.000 0.319 285 A C 0.955 178.492 177.584 -0.079 0.000 1.121 285 A CA 0.149 52.139 52.037 -0.079 0.000 0.836 285 A CB 0.857 19.828 19.000 -0.048 0.000 1.146 285 A HN 2.026 nan 8.150 nan 0.000 0.494 286 G N -0.302 108.448 108.800 -0.083 0.000 2.131 286 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 286 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 286 G C 0.640 175.488 174.900 -0.086 0.000 0.990 286 G CA 0.304 45.369 45.100 -0.059 0.000 0.671 286 G HN 0.733 nan 8.290 nan 0.000 0.521 287 L N 0.010 121.110 121.223 -0.204 0.000 2.127 287 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 287 L C 2.513 179.388 176.870 0.010 0.000 1.089 287 L CA 1.740 56.360 54.840 -0.368 0.000 0.757 287 L CB -0.394 41.119 42.059 -0.910 0.000 0.899 287 L HN 0.174 nan 8.230 nan 0.000 0.434 288 D N -0.178 120.250 120.400 0.047 0.000 2.182 288 D HA -0.157 4.482 4.640 -0.000 0.000 0.201 288 D C 2.277 178.665 176.300 0.147 0.000 0.986 288 D CA 1.839 55.929 54.000 0.150 0.000 0.847 288 D CB -0.036 40.812 40.800 0.079 0.000 0.942 288 D HN 0.427 nan 8.370 nan 0.000 0.467 289 S N -0.534 115.225 115.700 0.098 0.000 2.558 289 S HA 0.045 4.515 4.470 -0.000 0.000 0.217 289 S C 0.773 175.439 174.600 0.109 0.000 0.975 289 S CA -0.428 57.823 58.200 0.084 0.000 0.912 289 S CB 0.100 63.329 63.200 0.048 0.000 0.776 289 S HN -0.054 nan 8.310 nan 0.000 0.526 290 L N 3.348 124.676 121.223 0.175 0.000 2.397 290 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 290 L C 1.436 178.424 176.870 0.196 0.000 1.148 290 L CA 0.759 55.724 54.840 0.208 0.000 0.825 290 L CB 1.152 43.389 42.059 0.297 0.000 1.117 290 L HN 0.445 nan 8.230 nan 0.000 0.456 291 T N -2.957 111.668 114.554 0.119 0.000 3.040 291 T HA 0.278 4.628 4.350 -0.000 0.000 0.266 291 T C 0.366 175.080 174.700 0.024 0.000 1.005 291 T CA 0.282 62.412 62.100 0.049 0.000 0.906 291 T CB -0.015 68.871 68.868 0.029 0.000 1.082 291 T HN 0.549 nan 8.240 nan 0.000 0.531 292 S N 1.013 116.755 115.700 0.070 0.000 2.627 292 S HA 0.761 5.230 4.470 -0.000 0.000 0.283 292 S C -3.278 171.373 174.600 0.085 0.000 1.127 292 S CA -1.645 56.584 58.200 0.048 0.000 0.863 292 S CB 1.730 64.970 63.200 0.066 0.000 1.121 292 S HN 0.048 nan 8.310 nan 0.000 0.479 293 P HA 0.265 nan 4.420 nan 0.000 0.270 293 P C -0.892 176.422 177.300 0.023 0.000 1.223 293 P CA -0.337 62.752 63.100 -0.018 0.000 0.785 293 P CB 0.366 31.942 31.700 -0.207 0.000 0.923 294 V N 2.407 122.324 119.914 0.006 0.000 2.459 294 V HA 0.289 4.409 4.120 -0.000 0.000 0.295 294 V C -0.431 175.614 176.094 -0.083 0.000 1.029 294 V CA -0.353 61.967 62.300 0.033 0.000 0.874 294 V CB 0.652 32.498 31.823 0.038 0.000 0.985 294 V HN 0.403 nan 8.190 nan 0.000 0.438 295 Y N 2.797 123.173 120.300 0.126 0.000 2.429 295 Y HA 0.712 5.261 4.550 -0.000 0.000 0.342 295 Y C -0.075 175.834 175.900 0.015 0.000 1.004 295 Y CA -0.809 57.347 58.100 0.093 0.000 1.075 295 Y CB 2.294 40.874 38.460 0.199 0.000 1.214 295 Y HN 0.348 nan 8.280 nan 0.000 0.455 296 V N 5.048 125.036 119.914 0.125 0.000 2.482 296 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 296 V C -0.627 175.435 176.094 -0.053 0.000 1.026 296 V CA -0.879 61.441 62.300 0.033 0.000 0.856 296 V CB 1.638 33.480 31.823 0.031 0.000 1.001 296 V HN 0.814 nan 8.190 nan 0.000 0.424 297 M N 4.507 124.037 119.600 -0.116 0.000 2.294 297 M HA 0.866 5.346 4.480 -0.000 0.000 0.335 297 M C -0.328 175.956 176.300 -0.026 0.000 1.079 297 M CA -0.334 54.869 55.300 -0.160 0.000 0.982 297 M CB 1.656 34.028 32.600 -0.381 0.000 1.651 297 M HN 0.756 nan 8.290 nan 0.000 0.437 298 A N 3.566 126.410 122.820 0.040 0.000 2.325 298 A HA 0.938 5.258 4.320 -0.000 0.000 0.333 298 A C -1.094 176.589 177.584 0.166 0.000 1.155 298 A CA -0.678 51.420 52.037 0.103 0.000 0.814 298 A CB 1.211 20.250 19.000 0.066 0.000 1.206 298 A HN 0.961 nan 8.150 nan 0.000 0.482 299 A N 1.332 124.219 122.820 0.111 0.000 2.319 299 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 299 A C -0.872 176.678 177.584 -0.057 0.000 1.152 299 A CA -0.453 51.508 52.037 -0.127 0.000 0.783 299 A CB 0.378 19.284 19.000 -0.158 0.000 1.184 299 A HN 1.801 nan 8.150 nan 0.000 0.474 300 Y N -0.189 119.915 120.300 -0.326 0.000 2.638 300 Y HA 0.826 5.376 4.550 -0.000 0.000 0.335 300 Y C -1.636 174.080 175.900 -0.307 0.000 1.155 300 Y CA -2.362 55.575 58.100 -0.272 0.000 1.046 300 Y CB 0.641 39.036 38.460 -0.108 0.000 1.303 300 Y HN 0.399 nan 8.280 nan 0.000 0.460 301 F N 1.149 121.135 119.950 0.061 0.000 2.425 301 F HA 0.356 4.883 4.527 -0.000 0.000 0.331 301 F C 0.171 176.077 175.800 0.177 0.000 1.085 301 F CA -0.637 57.388 58.000 0.043 0.000 1.028 301 F CB 1.150 40.154 39.000 0.006 0.000 1.177 301 F HN 0.602 nan 8.300 nan 0.000 0.487 302 D N 0.558 121.220 120.400 0.437 0.000 2.371 302 D HA 0.070 4.710 4.640 -0.000 0.000 0.256 302 D C 0.424 176.832 176.300 0.180 0.000 1.193 302 D CA 0.156 54.314 54.000 0.263 0.000 0.881 302 D CB 0.700 41.680 40.800 0.299 0.000 1.143 302 D HN 0.430 nan 8.370 nan 0.000 0.473 303 S N 1.802 117.575 115.700 0.121 0.000 2.930 303 S HA 0.089 4.559 4.470 -0.000 0.000 0.257 303 S C 0.117 174.717 174.600 0.001 0.000 1.208 303 S CA -0.602 57.639 58.200 0.068 0.000 1.233 303 S CB -0.801 62.431 63.200 0.053 0.000 0.900 303 S HN 0.400 nan 8.310 nan 0.000 0.472 304 T N -0.183 114.353 114.554 -0.030 0.000 2.991 304 T HA 0.427 4.777 4.350 -0.000 0.000 0.347 304 T C -0.021 174.557 174.700 -0.202 0.000 1.122 304 T CA -0.820 61.173 62.100 -0.179 0.000 1.062 304 T CB -0.139 68.634 68.868 -0.159 0.000 1.043 304 T HN 0.637 nan 8.240 nan 0.000 0.491 305 H N 1.426 120.505 119.070 0.016 0.000 3.077 305 H HA 0.390 4.946 4.556 -0.000 0.000 0.361 305 H C 0.285 175.616 175.328 0.005 0.000 1.195 305 H CA 0.346 56.397 56.048 0.004 0.000 1.389 305 H CB 0.482 30.243 29.762 -0.002 0.000 1.323 305 H HN 0.913 nan 8.280 nan 0.000 0.606 306 E N -0.090 120.233 120.200 0.204 0.000 2.377 306 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 306 E C -0.889 175.759 176.600 0.079 0.000 1.111 306 E CA -1.123 55.355 56.400 0.130 0.000 0.889 306 E CB 0.517 30.252 29.700 0.058 0.000 1.644 306 E HN 0.569 nan 8.360 nan 0.000 0.464 307 N N 1.622 120.351 118.700 0.048 0.000 2.068 307 N HA -0.058 4.681 4.740 -0.000 0.000 0.290 307 N C -1.701 173.814 175.510 0.009 0.000 1.372 307 N CA -0.290 52.774 53.050 0.023 0.000 0.863 307 N CB 0.402 38.897 38.487 0.014 0.000 1.174 307 N HN 0.248 nan 8.380 nan 0.000 0.494 308 P HA -0.099 nan 4.420 nan 0.000 0.218 308 P C 1.347 178.640 177.300 -0.011 0.000 1.149 308 P CA 0.562 63.656 63.100 -0.009 0.000 0.817 308 P CB 0.385 32.075 31.700 -0.015 0.000 0.785 309 V N -0.955 118.954 119.914 -0.008 0.000 2.667 309 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 309 V C 1.471 177.558 176.094 -0.011 0.000 1.065 309 V CA 1.171 63.466 62.300 -0.009 0.000 1.083 309 V CB -0.777 31.043 31.823 -0.006 0.000 0.692 309 V HN 0.082 nan 8.190 nan 0.000 0.468 310 R N 0.572 121.065 120.500 -0.011 0.000 2.818 310 R HA 0.260 4.600 4.340 -0.000 0.000 0.258 310 R C -2.993 173.296 176.300 -0.019 0.000 1.797 310 R CA -1.441 54.650 56.100 -0.015 0.000 1.532 310 R CB 1.381 31.674 30.300 -0.011 0.000 1.413 310 R HN 0.186 nan 8.270 nan 0.000 0.622 311 P HA 0.088 nan 4.420 nan 0.000 0.267 311 P C -0.946 176.321 177.300 -0.056 0.000 1.328 311 P CA 0.192 63.269 63.100 -0.040 0.000 0.990 311 P CB 1.093 32.762 31.700 -0.052 0.000 1.168 312 S N 1.898 117.572 115.700 -0.043 0.000 2.416 312 S HA 0.179 4.649 4.470 -0.000 0.000 0.302 312 S C 0.538 175.101 174.600 -0.063 0.000 1.120 312 S CA -0.463 57.709 58.200 -0.046 0.000 1.067 312 S CB -0.271 62.913 63.200 -0.027 0.000 1.057 312 S HN 0.411 nan 8.310 nan 0.000 0.518 313 S N 3.214 118.855 115.700 -0.098 0.000 2.955 313 S HA 0.292 4.762 4.470 -0.000 0.000 0.294 313 S C -0.303 174.348 174.600 0.085 0.000 1.198 313 S CA -0.819 57.293 58.200 -0.146 0.000 1.008 313 S CB -0.018 62.949 63.200 -0.388 0.000 1.279 313 S HN 0.603 nan 8.310 nan 0.000 0.508 314 K N 2.864 123.306 120.400 0.070 0.000 2.227 314 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 314 K C -0.657 175.813 176.600 -0.216 0.000 1.041 314 K CA -0.871 55.360 56.287 -0.094 0.000 0.905 314 K CB 0.604 32.948 32.500 -0.259 0.000 1.068 314 K HN 0.555 nan 8.250 nan 0.000 0.470 315 L N 5.101 126.101 121.223 -0.372 0.000 2.349 315 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 315 L C -1.325 175.048 176.870 -0.829 0.000 1.115 315 L CA 0.140 54.549 54.840 -0.718 0.000 0.820 315 L CB 0.359 42.030 42.059 -0.647 0.000 1.135 315 L HN 0.516 nan 8.230 nan 0.000 0.445 316 Y N 2.741 122.562 120.300 -0.798 0.000 2.487 316 Y HA 0.548 5.097 4.550 -0.000 0.000 0.337 316 Y C -0.489 174.929 175.900 -0.804 0.000 1.076 316 Y CA -0.439 57.208 58.100 -0.755 0.000 1.115 316 Y CB 1.547 39.389 38.460 -1.029 0.000 1.235 316 Y HN 0.593 nan 8.280 nan 0.000 0.468 317 H N 0.280 119.358 119.070 0.013 0.000 2.679 317 H HA 0.675 5.231 4.556 -0.000 0.000 0.360 317 H C -1.247 174.192 175.328 0.184 0.000 1.105 317 H CA -0.941 55.170 56.048 0.106 0.000 1.196 317 H CB 1.372 31.221 29.762 0.144 0.000 1.636 317 H HN 0.792 nan 8.280 nan 0.000 0.531 318 c N 1.605 120.379 118.600 0.290 0.000 2.642 318 c HA 0.923 5.493 4.570 -0.000 0.000 0.344 318 c C -0.266 173.862 174.090 0.064 0.000 1.110 318 c CA -0.919 55.526 56.329 0.193 0.000 1.298 318 c CB 0.093 42.724 42.510 0.202 0.000 1.827 318 c HN 0.971 nan 8.230 nan 0.000 0.467 319 A N 4.419 127.239 122.820 -0.000 0.000 2.303 319 A HA 0.816 5.135 4.320 -0.000 0.000 0.320 319 A C -0.631 176.970 177.584 0.029 0.000 1.192 319 A CA -0.513 51.439 52.037 -0.141 0.000 0.821 319 A CB 0.565 19.233 19.000 -0.555 0.000 1.188 319 A HN 0.997 nan 8.150 nan 0.000 0.492 320 L N 1.470 122.717 121.223 0.040 0.000 2.344 320 L HA 0.574 4.913 4.340 -0.000 0.000 0.272 320 L C 0.252 177.191 176.870 0.115 0.000 1.035 320 L CA -0.502 54.383 54.840 0.076 0.000 0.807 320 L CB 1.730 43.807 42.059 0.029 0.000 1.237 320 L HN 0.851 nan 8.230 nan 0.000 0.442 321 Q N 2.504 122.340 119.800 0.059 0.000 2.337 321 Q HA 0.492 4.831 4.340 -0.000 0.000 0.270 321 Q C -1.413 174.548 176.000 -0.064 0.000 1.043 321 Q CA -0.856 54.878 55.803 -0.116 0.000 0.794 321 Q CB 2.315 30.956 28.738 -0.160 0.000 1.281 321 Q HN 0.518 nan 8.270 nan 0.000 0.446 322 M N 2.872 122.432 119.600 -0.066 0.000 2.167 322 M HA 0.469 4.949 4.480 -0.000 0.000 0.333 322 M C -1.519 174.878 176.300 0.161 0.000 1.030 322 M CA 0.223 55.580 55.300 0.094 0.000 0.963 322 M CB 1.835 34.508 32.600 0.121 0.000 1.589 322 M HN 0.578 nan 8.290 nan 0.000 0.431 323 T N 1.924 116.502 114.554 0.040 0.000 2.916 323 T HA 0.627 4.976 4.350 -0.000 0.000 0.292 323 T C -1.175 172.994 174.700 -0.885 0.000 1.064 323 T CA -0.866 61.019 62.100 -0.358 0.000 1.011 323 T CB 1.749 70.365 68.868 -0.420 0.000 1.152 323 T HN 0.546 nan 8.240 nan 0.000 0.510 324 S N 1.273 116.103 115.700 -1.449 0.000 2.530 324 S HA 0.413 4.883 4.470 -0.000 0.000 0.322 324 S C -1.250 172.762 174.600 -0.981 0.000 1.085 324 S CA -0.750 56.530 58.200 -1.533 0.000 1.096 324 S CB 0.024 61.970 63.200 -2.090 0.000 0.988 324 S HN 0.653 nan 8.310 nan 0.000 0.466 325 H N 3.612 122.458 119.070 -0.373 0.000 2.638 325 H HA 0.272 4.828 4.556 -0.000 0.000 0.317 325 H C -0.523 174.700 175.328 -0.176 0.000 1.006 325 H CA -0.334 55.581 56.048 -0.221 0.000 1.222 325 H CB 0.839 30.512 29.762 -0.147 0.000 1.419 325 H HN 0.713 nan 8.280 nan 0.000 0.489 326 D N 2.887 123.248 120.400 -0.064 0.000 2.697 326 D HA -0.161 4.478 4.640 -0.000 0.000 0.238 326 D C 1.318 177.579 176.300 -0.066 0.000 1.152 326 D CA 1.510 55.479 54.000 -0.052 0.000 0.666 326 D CB -1.231 39.559 40.800 -0.017 0.000 1.037 326 D HN 1.157 nan 8.370 nan 0.000 0.423 327 G N -1.829 106.897 108.800 -0.123 0.000 2.155 327 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 327 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 327 G C 0.306 175.168 174.900 -0.063 0.000 0.983 327 G CA 0.325 45.376 45.100 -0.082 0.000 0.676 327 G HN 0.692 nan 8.290 nan 0.000 0.528 328 V N 0.090 119.928 119.914 -0.127 0.000 2.349 328 V HA 0.516 4.636 4.120 -0.000 0.000 0.284 328 V C -0.057 175.963 176.094 -0.125 0.000 1.014 328 V CA -1.011 61.264 62.300 -0.041 0.000 0.826 328 V CB 0.803 32.635 31.823 0.015 0.000 1.009 328 V HN 0.306 nan 8.190 nan 0.000 0.431 329 W N 3.903 125.176 121.300 -0.044 0.000 2.485 329 W HA 0.503 5.162 4.660 -0.000 0.000 0.315 329 W C 0.963 177.459 176.519 -0.038 0.000 1.304 329 W CA -0.061 57.239 57.345 -0.075 0.000 1.345 329 W CB 1.048 30.468 29.460 -0.067 0.000 1.368 329 W HN 0.635 nan 8.180 nan 0.000 0.497 330 T N 0.181 114.810 114.554 0.125 0.000 2.912 330 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 330 T C -0.482 174.288 174.700 0.117 0.000 1.030 330 T CA -0.941 61.237 62.100 0.129 0.000 1.020 330 T CB 1.958 70.918 68.868 0.153 0.000 1.056 330 T HN 0.209 nan 8.240 nan 0.000 0.480 331 S N 1.087 116.841 115.700 0.089 0.000 2.542 331 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 331 S C -0.051 174.581 174.600 0.054 0.000 1.089 331 S CA -0.636 57.603 58.200 0.066 0.000 0.961 331 S CB 1.195 64.423 63.200 0.047 0.000 1.062 331 S HN 1.182 nan 8.310 nan 0.000 0.483 332 T N 1.833 116.419 114.554 0.052 0.000 2.884 332 T HA 0.531 4.880 4.350 -0.000 0.000 0.298 332 T C 0.285 175.006 174.700 0.035 0.000 0.998 332 T CA -0.593 61.538 62.100 0.052 0.000 1.124 332 T CB 0.583 69.494 68.868 0.072 0.000 0.931 332 T HN 0.741 nan 8.240 nan 0.000 0.531 333 S N 2.004 117.719 115.700 0.025 0.000 2.608 333 S HA 0.735 5.205 4.470 -0.000 0.000 0.291 333 S C -0.272 174.334 174.600 0.009 0.000 1.146 333 S CA -0.899 57.306 58.200 0.008 0.000 1.043 333 S CB 1.703 64.902 63.200 -0.001 0.000 1.037 333 S HN 0.906 nan 8.310 nan 0.000 0.520 334 S N 0.162 115.858 115.700 -0.007 0.000 2.569 334 S HA 0.395 4.865 4.470 -0.000 0.000 0.280 334 S C 0.674 175.257 174.600 -0.029 0.000 1.111 334 S CA -0.734 57.462 58.200 -0.006 0.000 0.887 334 S CB 1.063 64.267 63.200 0.007 0.000 1.095 334 S HN 0.861 nan 8.310 nan 0.000 0.476 335 E N 2.715 122.901 120.200 -0.022 0.000 1.989 335 E HA -0.144 4.206 4.350 -0.000 0.000 0.214 335 E C 1.104 177.663 176.600 -0.068 0.000 0.915 335 E CA 0.700 57.078 56.400 -0.037 0.000 1.012 335 E CB -0.990 28.696 29.700 -0.024 0.000 0.865 335 E HN 0.699 nan 8.360 nan 0.000 0.577 336 Q N 0.256 120.019 119.800 -0.061 0.000 2.268 336 Q HA -0.103 4.237 4.340 -0.000 0.000 0.210 336 Q C 1.155 177.026 176.000 -0.216 0.000 0.988 336 Q CA 0.695 56.444 55.803 -0.091 0.000 0.883 336 Q CB -1.301 27.420 28.738 -0.028 0.000 0.911 336 Q HN 0.378 nan 8.270 nan 0.000 0.430 337 c N 4.515 123.016 118.600 -0.164 0.000 2.531 337 c HA -0.017 4.552 4.570 -0.000 0.000 0.401 337 c C -0.580 173.309 174.090 -0.336 0.000 1.473 337 c CA -1.151 55.021 56.329 -0.261 0.000 1.472 337 c CB -0.011 42.440 42.510 -0.098 0.000 2.429 337 c HN 0.337 nan 8.230 nan 0.000 0.620 338 P HA -0.030 nan 4.420 nan 0.000 0.234 338 P C 0.194 177.351 177.300 -0.239 0.000 1.167 338 P CA 1.066 63.932 63.100 -0.390 0.000 0.763 338 P CB -0.190 31.206 31.700 -0.507 0.000 0.835 339 I N -3.329 117.123 120.570 -0.198 0.000 2.822 339 I HA 0.662 4.831 4.170 -0.000 0.000 0.312 339 I C -0.196 175.867 176.117 -0.090 0.000 1.011 339 I CA -1.630 59.598 61.300 -0.121 0.000 1.105 339 I CB 2.175 40.125 38.000 -0.084 0.000 1.291 339 I HN -0.327 nan 8.210 nan 0.000 0.474 340 R N 4.203 124.660 120.500 -0.072 0.000 2.651 340 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 340 R C -2.084 174.186 176.300 -0.051 0.000 1.010 340 R CA -0.753 55.310 56.100 -0.061 0.000 0.896 340 R CB 2.121 32.377 30.300 -0.073 0.000 1.211 340 R HN 0.814 nan 8.270 nan 0.000 0.456 341 L N 5.340 126.540 121.223 -0.037 0.000 2.287 341 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 341 L C -0.235 176.612 176.870 -0.038 0.000 1.022 341 L CA -0.930 53.890 54.840 -0.033 0.000 0.814 341 L CB 1.560 43.610 42.059 -0.014 0.000 1.217 341 L HN 0.486 nan 8.230 nan 0.000 0.420 342 V N 0.309 120.190 119.914 -0.055 0.000 3.130 342 V HA 0.593 4.712 4.120 -0.000 0.000 0.310 342 V C -0.549 175.506 176.094 -0.064 0.000 1.158 342 V CA -0.964 61.301 62.300 -0.057 0.000 1.029 342 V CB 2.036 33.807 31.823 -0.086 0.000 1.057 342 V HN 0.838 nan 8.190 nan 0.000 0.436 343 E N 1.984 122.152 120.200 -0.054 0.000 2.349 343 E HA 0.662 5.011 4.350 -0.000 0.000 0.265 343 E C 0.472 177.035 176.600 -0.062 0.000 1.064 343 E CA -0.139 56.221 56.400 -0.067 0.000 0.886 343 E CB 1.386 31.059 29.700 -0.045 0.000 1.036 343 E HN 1.079 nan 8.360 nan 0.000 0.413 344 G N 0.892 109.653 108.800 -0.066 0.000 2.546 344 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.239 344 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.239 344 G C 0.572 175.452 174.900 -0.034 0.000 1.476 344 G CA -0.262 44.810 45.100 -0.047 0.000 1.064 344 G HN 0.710 nan 8.290 nan 0.000 0.561 345 Q N -0.572 119.213 119.800 -0.024 0.000 2.135 345 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 345 Q C 1.264 177.254 176.000 -0.016 0.000 0.981 345 Q CA 1.380 57.174 55.803 -0.015 0.000 0.856 345 Q CB -0.252 28.480 28.738 -0.010 0.000 0.902 345 Q HN 0.427 nan 8.270 nan 0.000 0.425 346 S N -0.930 114.755 115.700 -0.024 0.000 2.607 346 S HA 0.253 4.723 4.470 -0.000 0.000 0.303 346 S C 0.357 174.934 174.600 -0.037 0.000 1.086 346 S CA -0.982 57.206 58.200 -0.021 0.000 0.995 346 S CB 1.888 65.077 63.200 -0.019 0.000 1.084 346 S HN -0.016 nan 8.310 nan 0.000 0.507 347 Q N 0.566 120.354 119.800 -0.021 0.000 2.515 347 Q HA 0.037 4.377 4.340 -0.000 0.000 0.212 347 Q C 0.718 176.653 176.000 -0.109 0.000 0.970 347 Q CA 0.257 56.041 55.803 -0.031 0.000 0.941 347 Q CB -0.283 28.490 28.738 0.058 0.000 0.998 347 Q HN 0.678 nan 8.270 nan 0.000 0.518 348 N N -0.133 118.512 118.700 -0.090 0.000 2.422 348 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 348 N C -0.427 174.982 175.510 -0.168 0.000 1.080 348 N CA 0.186 53.166 53.050 -0.117 0.000 0.893 348 N CB 0.665 39.118 38.487 -0.056 0.000 0.973 348 N HN -0.090 nan 8.380 nan 0.000 0.456 349 V N 1.926 121.747 119.914 -0.155 0.000 2.604 349 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 349 V C -0.550 175.440 176.094 -0.174 0.000 1.043 349 V CA -1.018 61.193 62.300 -0.149 0.000 0.888 349 V CB 2.002 33.772 31.823 -0.088 0.000 0.995 349 V HN -0.001 nan 8.190 nan 0.000 0.429 350 L N 4.821 125.934 121.223 -0.183 0.000 2.346 350 L HA 0.668 5.008 4.340 -0.000 0.000 0.276 350 L C -0.455 176.355 176.870 -0.100 0.000 1.006 350 L CA 0.146 54.886 54.840 -0.167 0.000 0.817 350 L CB 1.893 43.817 42.059 -0.225 0.000 1.272 350 L HN 0.754 nan 8.230 nan 0.000 0.421 351 Q N 3.491 123.246 119.800 -0.076 0.000 2.377 351 Q HA 0.637 4.976 4.340 -0.000 0.000 0.271 351 Q C -1.389 174.587 176.000 -0.040 0.000 1.077 351 Q CA -1.083 54.691 55.803 -0.048 0.000 0.820 351 Q CB 2.880 31.595 28.738 -0.039 0.000 1.347 351 Q HN 0.502 nan 8.270 nan 0.000 0.444 352 V N 2.711 122.613 119.914 -0.019 0.000 2.350 352 V HA 0.396 4.516 4.120 -0.000 0.000 0.276 352 V C -0.120 175.966 176.094 -0.013 0.000 1.028 352 V CA -0.435 61.857 62.300 -0.014 0.000 0.860 352 V CB 0.853 32.681 31.823 0.009 0.000 0.990 352 V HN 0.606 nan 8.190 nan 0.000 0.453 353 R N 2.927 123.407 120.500 -0.034 0.000 2.720 353 R HA 0.896 5.236 4.340 -0.000 0.000 0.272 353 R C -1.218 175.052 176.300 -0.049 0.000 0.991 353 R CA -0.745 55.338 56.100 -0.028 0.000 1.010 353 R CB 2.480 32.736 30.300 -0.073 0.000 1.141 353 R HN 0.471 nan 8.270 nan 0.000 0.494 354 V N 0.277 120.165 119.914 -0.043 0.000 3.147 354 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 354 V C -1.373 174.674 176.094 -0.078 0.000 1.302 354 V CA -0.666 61.583 62.300 -0.085 0.000 1.015 354 V CB 2.210 33.956 31.823 -0.128 0.000 1.086 354 V HN 0.941 nan 8.190 nan 0.000 0.437 355 A N 5.830 128.595 122.820 -0.092 0.000 2.366 355 A HA 0.666 4.986 4.320 -0.000 0.000 0.272 355 A C -1.746 175.763 177.584 -0.126 0.000 1.135 355 A CA -1.054 50.930 52.037 -0.089 0.000 0.804 355 A CB 0.506 19.462 19.000 -0.073 0.000 1.064 355 A HN 0.762 nan 8.150 nan 0.000 0.499 356 P HA -0.212 nan 4.420 nan 0.000 0.218 356 P C 1.708 178.978 177.300 -0.051 0.000 1.154 356 P CA 2.154 65.121 63.100 -0.223 0.000 0.872 356 P CB 0.133 31.640 31.700 -0.322 0.000 0.790 357 T N -1.851 112.681 114.554 -0.037 0.000 2.897 357 T HA -0.114 4.235 4.350 -0.000 0.000 0.271 357 T C 1.698 176.383 174.700 -0.025 0.000 1.084 357 T CA 1.762 63.856 62.100 -0.009 0.000 1.123 357 T CB -0.640 68.219 68.868 -0.015 0.000 0.865 357 T HN 0.052 nan 8.240 nan 0.000 0.496 358 S N 0.436 116.099 115.700 -0.061 0.000 2.501 358 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 358 S C 1.915 176.463 174.600 -0.087 0.000 0.997 358 S CA 0.072 58.226 58.200 -0.076 0.000 0.919 358 S CB -0.098 63.027 63.200 -0.124 0.000 0.778 358 S HN 0.362 nan 8.310 nan 0.000 0.523 359 M N 1.479 121.019 119.600 -0.099 0.000 2.089 359 M HA -0.070 4.410 4.480 -0.000 0.000 0.257 359 M C -0.891 175.327 176.300 -0.138 0.000 1.071 359 M CA 1.510 56.721 55.300 -0.148 0.000 1.096 359 M CB -2.840 29.703 32.600 -0.095 0.000 1.330 359 M HN 0.075 nan 8.290 nan 0.000 0.403 360 P HA -0.138 nan 4.420 nan 0.000 0.217 360 P C 0.984 178.268 177.300 -0.027 0.000 1.151 360 P CA 1.279 64.327 63.100 -0.088 0.000 0.849 360 P CB -0.120 31.561 31.700 -0.032 0.000 0.787 361 N N -1.403 117.316 118.700 0.032 0.000 2.336 361 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 361 N C 0.254 175.854 175.510 0.151 0.000 1.113 361 N CA -0.004 53.138 53.050 0.153 0.000 0.858 361 N CB -0.155 38.451 38.487 0.199 0.000 0.970 361 N HN 0.132 nan 8.380 nan 0.000 0.471 362 L N 1.512 122.751 121.223 0.028 0.000 2.315 362 L HA 0.139 4.479 4.340 -0.000 0.000 0.283 362 L C 1.023 177.940 176.870 0.078 0.000 1.089 362 L CA 0.158 54.999 54.840 0.002 0.000 0.833 362 L CB 1.040 42.989 42.059 -0.184 0.000 1.170 362 L HN -0.222 nan 8.230 nan 0.000 0.442 363 V N 4.337 124.308 119.914 0.096 0.000 2.599 363 V HA 0.439 4.559 4.120 -0.000 0.000 0.245 363 V C 1.087 177.411 176.094 0.382 0.000 1.046 363 V CA 0.963 63.347 62.300 0.141 0.000 1.065 363 V CB -0.444 31.274 31.823 -0.174 0.000 0.703 363 V HN 0.936 nan 8.190 nan 0.000 0.464 364 G N -0.693 108.313 108.800 0.343 0.000 2.489 364 G HA2 0.528 4.488 3.960 -0.000 0.000 0.291 364 G HA3 0.528 4.488 3.960 -0.000 0.000 0.291 364 G C -1.740 173.327 174.900 0.278 0.000 1.487 364 G CA 0.159 45.479 45.100 0.367 0.000 0.795 364 G HN 0.571 nan 8.290 nan 0.000 0.513 365 V N -2.262 117.800 119.914 0.246 0.000 2.686 365 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 365 V C -0.353 175.793 176.094 0.086 0.000 1.065 365 V CA -0.911 61.485 62.300 0.159 0.000 0.894 365 V CB 1.497 33.437 31.823 0.194 0.000 1.004 365 V HN 0.926 nan 8.190 nan 0.000 0.424 366 S N 5.066 120.788 115.700 0.037 0.000 2.478 366 S HA 0.753 5.223 4.470 -0.000 0.000 0.312 366 S C -0.707 173.920 174.600 0.044 0.000 1.094 366 S CA -0.449 57.763 58.200 0.020 0.000 1.081 366 S CB 1.469 64.634 63.200 -0.058 0.000 1.007 366 S HN 0.943 nan 8.310 nan 0.000 0.475 367 L N 4.424 125.707 121.223 0.100 0.000 2.272 367 L HA 0.640 4.980 4.340 -0.000 0.000 0.289 367 L C -1.018 175.928 176.870 0.127 0.000 1.032 367 L CA -0.032 54.887 54.840 0.131 0.000 0.810 367 L CB 0.475 42.650 42.059 0.193 0.000 1.205 367 L HN 0.687 nan 8.230 nan 0.000 0.422 368 M N 7.734 127.430 119.600 0.160 0.000 2.204 368 M HA 0.603 5.083 4.480 -0.000 0.000 0.293 368 M C -1.063 175.364 176.300 0.212 0.000 0.994 368 M CA -0.411 55.001 55.300 0.186 0.000 0.925 368 M CB 1.797 34.567 32.600 0.283 0.000 1.577 368 M HN 0.592 nan 8.290 nan 0.000 0.439 369 L N -0.953 120.357 121.223 0.144 0.000 2.510 369 L HA 0.804 5.144 4.340 -0.000 0.000 0.252 369 L C -0.465 176.463 176.870 0.098 0.000 1.091 369 L CA -1.226 53.697 54.840 0.137 0.000 0.888 369 L CB 1.236 43.358 42.059 0.107 0.000 1.507 369 L HN 0.438 nan 8.230 nan 0.000 0.407 370 E N 0.829 121.084 120.200 0.092 0.000 2.694 370 E HA 0.339 4.689 4.350 -0.000 0.000 0.250 370 E C 1.107 177.733 176.600 0.044 0.000 0.963 370 E CA 1.785 58.224 56.400 0.064 0.000 0.949 370 E CB 0.126 29.865 29.700 0.065 0.000 0.911 370 E HN 1.021 nan 8.360 nan 0.000 0.500 371 G N 3.851 112.666 108.800 0.025 0.000 2.220 371 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.269 371 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.269 371 G C 0.019 174.909 174.900 -0.016 0.000 0.977 371 G CA 0.721 45.828 45.100 0.011 0.000 0.634 371 G HN 0.563 nan 8.290 nan 0.000 0.539 372 Q N -0.871 118.906 119.800 -0.037 0.000 2.309 372 Q HA 0.608 4.948 4.340 -0.000 0.000 0.273 372 Q C -0.861 174.982 176.000 -0.263 0.000 1.040 372 Q CA -0.577 55.123 55.803 -0.172 0.000 0.834 372 Q CB 2.178 30.880 28.738 -0.061 0.000 1.345 372 Q HN 0.349 nan 8.270 nan 0.000 0.414 373 Q N 2.187 121.682 119.800 -0.508 0.000 2.274 373 Q HA 0.443 4.783 4.340 -0.000 0.000 0.268 373 Q C -1.947 173.676 176.000 -0.628 0.000 1.015 373 Q CA -0.509 55.082 55.803 -0.353 0.000 0.775 373 Q CB 1.355 30.052 28.738 -0.070 0.000 1.256 373 Q HN 0.624 nan 8.270 nan 0.000 0.442 374 Y N 2.036 122.364 120.300 0.048 0.000 2.326 374 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 374 Y C -0.298 175.601 175.900 -0.000 0.000 0.962 374 Y CA -0.805 57.306 58.100 0.019 0.000 1.167 374 Y CB 1.607 40.074 38.460 0.011 0.000 1.148 374 Y HN 0.517 nan 8.280 nan 0.000 0.463 375 R N 3.826 124.386 120.500 0.100 0.000 2.196 375 R HA 0.492 4.832 4.340 -0.000 0.000 0.340 375 R C -1.643 174.662 176.300 0.008 0.000 1.043 375 R CA -0.624 55.497 56.100 0.036 0.000 0.883 375 R CB 0.253 30.556 30.300 0.006 0.000 1.078 375 R HN 0.543 nan 8.270 nan 0.000 0.462 376 L N 4.463 125.670 121.223 -0.025 0.000 2.264 376 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 376 L C -0.147 176.554 176.870 -0.282 0.000 1.044 376 L CA 0.102 54.840 54.840 -0.170 0.000 0.807 376 L CB 1.499 43.457 42.059 -0.170 0.000 1.192 376 L HN 0.616 nan 8.230 nan 0.000 0.425 377 E N 3.674 123.655 120.200 -0.366 0.000 2.176 377 E HA 0.192 4.542 4.350 -0.000 0.000 0.267 377 E C -0.721 175.632 176.600 -0.412 0.000 0.893 377 E CA -0.409 55.821 56.400 -0.283 0.000 0.761 377 E CB 1.496 31.005 29.700 -0.317 0.000 1.133 377 E HN 0.401 nan 8.360 nan 0.000 0.409 378 Y N 1.533 121.937 120.300 0.174 0.000 2.532 378 Y HA 0.134 4.684 4.550 -0.000 0.000 0.283 378 Y C 0.121 176.228 175.900 0.345 0.000 1.181 378 Y CA -0.406 57.800 58.100 0.176 0.000 1.256 378 Y CB -0.071 38.456 38.460 0.111 0.000 1.112 378 Y HN 0.383 nan 8.280 nan 0.000 0.521 379 F N -2.302 117.745 119.950 0.162 0.000 2.643 379 F HA 0.848 5.374 4.527 -0.000 0.000 0.314 379 F C 0.166 175.962 175.800 -0.006 0.000 1.096 379 F CA -2.011 56.090 58.000 0.168 0.000 0.953 379 F CB 1.014 40.121 39.000 0.179 0.000 1.345 379 F HN -0.073 nan 8.300 nan 0.000 0.468 380 G N 1.967 110.622 108.800 -0.243 0.000 3.285 380 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.685 380 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.685 380 G C -0.505 174.111 174.900 -0.474 0.000 0.938 380 G CA -0.222 44.539 45.100 -0.565 0.000 0.778 380 G HN 0.999 nan 8.290 nan 0.000 0.515 381 D N 1.507 121.721 120.400 -0.310 0.000 2.323 381 D HA 0.152 4.791 4.640 -0.000 0.000 0.239 381 D C 1.068 177.316 176.300 -0.086 0.000 1.129 381 D CA 1.384 55.300 54.000 -0.140 0.000 0.865 381 D CB 0.037 40.815 40.800 -0.036 0.000 0.913 381 D HN 0.949 nan 8.370 nan 0.000 0.517 382 H N 0.000 119.014 119.070 -0.094 0.000 2.539 382 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 382 H CA 0.000 56.003 56.048 -0.076 0.000 1.023 382 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 382 H HN 0.000 nan 8.280 nan 0.000 0.496