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_B 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 0.000 175.304 175.328 -0.039 0.000 0.993 12 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 12 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 13 S N 1.379 117.162 115.700 0.138 0.000 2.840 13 S HA 0.327 4.797 4.470 -0.000 0.000 0.235 13 S C 0.222 174.824 174.600 0.004 0.000 0.968 13 S CA 0.522 58.742 58.200 0.034 0.000 1.026 13 S CB -0.584 62.620 63.200 0.007 0.000 0.788 13 S HN 0.664 nan 8.310 nan 0.000 0.487 14 S N -1.750 113.956 115.700 0.009 0.000 2.580 14 S HA 0.761 5.230 4.470 -0.000 0.000 0.281 14 S C -0.379 174.208 174.600 -0.023 0.000 1.129 14 S CA -0.320 57.870 58.200 -0.017 0.000 0.862 14 S CB 1.001 64.195 63.200 -0.009 0.000 1.090 14 S HN 1.583 nan 8.310 nan 0.000 0.451 15 G N -0.038 108.736 108.800 -0.042 0.000 2.369 15 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 15 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 15 G C -2.068 172.796 174.900 -0.061 0.000 1.301 15 G CA -0.016 45.057 45.100 -0.046 0.000 0.913 15 G HN 1.675 nan 8.290 nan 0.000 0.540 16 V N 1.097 120.981 119.914 -0.050 0.000 2.525 16 V HA 0.779 4.899 4.120 -0.000 0.000 0.299 16 V C 0.169 176.247 176.094 -0.028 0.000 1.034 16 V CA -0.056 62.217 62.300 -0.045 0.000 0.863 16 V CB 1.281 33.091 31.823 -0.021 0.000 0.999 16 V HN 1.574 nan 8.190 nan 0.000 0.423 17 S N 2.546 118.223 115.700 -0.038 0.000 2.568 17 S HA 0.953 5.423 4.470 -0.000 0.000 0.293 17 S C -0.373 174.243 174.600 0.027 0.000 1.089 17 S CA -0.448 57.746 58.200 -0.009 0.000 0.945 17 S CB 2.396 65.574 63.200 -0.035 0.000 1.077 17 S HN 0.990 nan 8.310 nan 0.000 0.485 18 T N -1.251 113.356 114.554 0.088 0.000 2.901 18 T HA 0.850 5.200 4.350 -0.000 0.000 0.293 18 T C -1.119 173.684 174.700 0.172 0.000 1.084 18 T CA -0.746 61.468 62.100 0.189 0.000 1.008 18 T CB 1.641 70.711 68.868 0.336 0.000 1.170 18 T HN 1.144 nan 8.240 nan 0.000 0.509 19 Q N -0.207 119.746 119.800 0.256 0.000 2.647 19 Q HA 0.566 4.906 4.340 -0.000 0.000 0.283 19 Q C -1.556 174.598 176.000 0.256 0.000 0.943 19 Q CA -1.051 54.860 55.803 0.179 0.000 0.813 19 Q CB 0.982 29.771 28.738 0.085 0.000 1.477 19 Q HN 0.561 nan 8.270 nan 0.000 0.393 20 S N 0.502 116.303 115.700 0.168 0.000 2.584 20 S HA 0.497 4.967 4.470 -0.000 0.000 0.273 20 S C -0.510 174.176 174.600 0.144 0.000 1.311 20 S CA -0.523 57.785 58.200 0.180 0.000 1.034 20 S CB 1.106 64.373 63.200 0.112 0.000 0.939 20 S HN 0.367 nan 8.310 nan 0.000 0.513 21 V N 3.271 123.280 119.914 0.157 0.000 2.376 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 21 V C -0.574 175.572 176.094 0.087 0.000 1.015 21 V CA -0.692 61.667 62.300 0.099 0.000 0.834 21 V CB 1.618 33.490 31.823 0.081 0.000 1.001 21 V HN 0.782 nan 8.190 nan 0.000 0.428 22 D N 4.301 124.737 120.400 0.061 0.000 2.453 22 D HA 0.358 4.998 4.640 -0.000 0.000 0.238 22 D C 0.895 177.217 176.300 0.036 0.000 1.088 22 D CA -0.383 53.648 54.000 0.051 0.000 0.854 22 D CB 1.858 42.683 40.800 0.042 0.000 1.076 22 D HN 0.399 nan 8.370 nan 0.000 0.533 23 L N 2.131 123.376 121.223 0.037 0.000 2.450 23 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 23 L C 2.104 178.986 176.870 0.021 0.000 1.149 23 L CA 0.427 55.284 54.840 0.028 0.000 0.816 23 L CB -0.191 41.887 42.059 0.032 0.000 0.932 23 L HN 0.266 nan 8.230 nan 0.000 0.449 24 S N -0.432 115.282 115.700 0.022 0.000 2.382 24 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 24 S C 1.949 176.556 174.600 0.011 0.000 1.027 24 S CA 1.016 59.226 58.200 0.016 0.000 0.991 24 S CB -0.051 63.158 63.200 0.016 0.000 0.823 24 S HN 0.503 nan 8.310 nan 0.000 0.469 25 Q N 0.775 120.582 119.800 0.012 0.000 2.089 25 Q HA 0.196 4.536 4.340 -0.000 0.000 0.195 25 Q C 0.880 176.882 176.000 0.003 0.000 0.963 25 Q CA 0.381 56.188 55.803 0.007 0.000 0.834 25 Q CB -0.591 28.153 28.738 0.009 0.000 0.906 25 Q HN 0.494 nan 8.270 nan 0.000 0.452 26 I N 3.160 123.733 120.570 0.004 0.000 2.662 26 I HA -0.077 4.092 4.170 -0.000 0.000 0.285 26 I C 0.610 176.724 176.117 -0.006 0.000 1.161 26 I CA -0.274 61.025 61.300 -0.003 0.000 1.415 26 I CB 0.031 38.030 38.000 -0.002 0.000 1.385 26 I HN -0.141 nan 8.210 nan 0.000 0.552 27 K N 7.445 127.837 120.400 -0.014 0.000 2.430 27 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 27 K C 0.420 177.011 176.600 -0.016 0.000 1.063 27 K CA 0.415 56.692 56.287 -0.016 0.000 1.071 27 K CB -0.034 32.450 32.500 -0.025 0.000 0.899 27 K HN 0.470 nan 8.250 nan 0.000 0.473 28 R N 2.254 122.750 120.500 -0.007 0.000 3.641 28 R HA -0.231 4.109 4.340 -0.000 0.000 0.286 28 R C 1.120 177.424 176.300 0.007 0.000 1.153 28 R CA 0.526 56.626 56.100 -0.000 0.000 0.775 28 R CB -2.110 28.184 30.300 -0.010 0.000 1.215 28 R HN 0.922 nan 8.270 nan 0.000 0.474 29 G N 1.841 110.646 108.800 0.007 0.000 2.446 29 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 29 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 29 G C 1.058 175.974 174.900 0.026 0.000 1.168 29 G CA 1.365 46.472 45.100 0.011 0.000 0.771 29 G HN 0.606 nan 8.290 nan 0.000 0.551 30 D N 0.960 121.379 120.400 0.032 0.000 2.133 30 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 30 D C 2.013 178.352 176.300 0.065 0.000 0.997 30 D CA 1.608 55.633 54.000 0.043 0.000 0.840 30 D CB -0.680 40.144 40.800 0.041 0.000 0.947 30 D HN 0.506 nan 8.370 nan 0.000 0.452 31 E N -0.045 120.202 120.200 0.078 0.000 2.107 31 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 31 E C 2.402 179.090 176.600 0.148 0.000 0.982 31 E CA 0.479 56.965 56.400 0.144 0.000 0.809 31 E CB -0.077 29.672 29.700 0.082 0.000 0.756 31 E HN 0.387 nan 8.360 nan 0.000 0.459 32 I N 1.276 121.889 120.570 0.072 0.000 2.179 32 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 32 I C 2.805 178.954 176.117 0.053 0.000 1.088 32 I CA 1.011 62.343 61.300 0.054 0.000 1.357 32 I CB -0.313 37.695 38.000 0.013 0.000 1.051 32 I HN 0.122 nan 8.210 nan 0.000 0.409 33 Q N 1.319 121.142 119.800 0.037 0.000 2.181 33 Q HA -0.213 4.127 4.340 -0.000 0.000 0.205 33 Q C 2.104 178.107 176.000 0.005 0.000 0.980 33 Q CA 2.075 57.891 55.803 0.021 0.000 0.862 33 Q CB 0.025 28.777 28.738 0.023 0.000 0.905 33 Q HN 0.569 nan 8.270 nan 0.000 0.429 34 A N -0.891 121.930 122.820 0.003 0.000 1.984 34 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 34 A C 1.457 178.874 177.584 -0.279 0.000 1.173 34 A CA 0.646 52.612 52.037 -0.118 0.000 0.673 34 A CB -0.181 18.747 19.000 -0.120 0.000 0.830 34 A HN 0.430 nan 8.150 nan 0.000 0.453 35 H N -2.866 116.212 119.070 0.013 0.000 2.874 35 H HA 0.149 4.705 4.556 -0.000 0.000 0.264 35 H C 1.105 176.443 175.328 0.017 0.000 1.007 35 H CA 0.691 56.748 56.048 0.015 0.000 1.207 35 H CB 0.585 30.356 29.762 0.014 0.000 1.487 35 H HN 0.525 nan 8.280 nan 0.000 0.505 36 c N 0.145 118.807 118.600 0.104 0.000 3.097 36 c HA 0.264 4.834 4.570 -0.000 0.000 0.335 36 c C 1.864 175.977 174.090 0.038 0.000 1.283 36 c CA -0.001 56.370 56.329 0.069 0.000 1.778 36 c CB 0.292 42.836 42.510 0.056 0.000 2.365 36 c HN 0.300 nan 8.230 nan 0.000 0.627 37 L N 0.442 121.677 121.223 0.020 0.000 3.014 37 L HA 0.249 4.589 4.340 -0.000 0.000 0.263 37 L C -0.209 176.653 176.870 -0.013 0.000 1.207 37 L CA 0.567 55.409 54.840 0.002 0.000 1.017 37 L CB 0.161 42.221 42.059 0.000 0.000 1.360 37 L HN 0.194 nan 8.230 nan 0.000 0.560 38 T N 0.832 115.373 114.554 -0.020 0.000 2.933 38 T HA 0.325 4.675 4.350 -0.000 0.000 0.305 38 T C -2.761 171.919 174.700 -0.034 0.000 1.092 38 T CA -1.049 61.029 62.100 -0.038 0.000 1.008 38 T CB 2.626 71.454 68.868 -0.067 0.000 1.102 38 T HN -0.185 nan 8.240 nan 0.000 0.469 39 P HA 0.417 nan 4.420 nan 0.000 0.268 39 P C -0.444 176.844 177.300 -0.019 0.000 1.541 39 P CA -0.079 63.012 63.100 -0.015 0.000 1.093 39 P CB 0.537 32.228 31.700 -0.015 0.000 1.551 40 A N 4.202 127.012 122.820 -0.017 0.000 2.523 40 A HA 0.330 4.650 4.320 -0.000 0.000 0.212 40 A C 0.122 177.726 177.584 0.033 0.000 2.213 40 A CA -0.001 52.026 52.037 -0.016 0.000 1.683 40 A CB -0.438 18.509 19.000 -0.088 0.000 1.169 40 A HN 0.307 nan 8.150 nan 0.000 0.397 41 E N 1.364 121.612 120.200 0.079 0.000 2.415 41 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 41 E C 0.745 177.384 176.600 0.065 0.000 0.995 41 E CA 0.798 57.248 56.400 0.084 0.000 0.915 41 E CB 0.459 30.228 29.700 0.114 0.000 0.951 41 E HN 0.554 nan 8.360 nan 0.000 0.449 42 T N -0.460 114.126 114.554 0.053 0.000 3.169 42 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 42 T C 0.171 174.903 174.700 0.054 0.000 1.111 42 T CA -0.089 62.041 62.100 0.050 0.000 1.010 42 T CB -0.120 68.773 68.868 0.042 0.000 0.984 42 T HN 0.315 nan 8.240 nan 0.000 0.537 43 E N 0.613 120.846 120.200 0.056 0.000 2.244 43 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 43 E C 1.066 177.702 176.600 0.059 0.000 0.914 43 E CA -0.739 55.692 56.400 0.053 0.000 0.794 43 E CB 2.443 32.169 29.700 0.043 0.000 1.210 43 E HN 0.043 nan 8.360 nan 0.000 0.414 44 V N -0.730 119.219 119.914 0.058 0.000 2.913 44 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 44 V C 1.588 177.711 176.094 0.049 0.000 1.098 44 V CA 1.731 64.067 62.300 0.061 0.000 1.121 44 V CB -0.999 30.860 31.823 0.061 0.000 0.714 44 V HN 0.664 nan 8.190 nan 0.000 0.487 45 T N 1.047 115.624 114.554 0.038 0.000 2.565 45 T HA -0.323 4.027 4.350 -0.000 0.000 0.265 45 T C 1.714 176.423 174.700 0.015 0.000 1.082 45 T CA 2.659 64.774 62.100 0.024 0.000 1.173 45 T CB -0.387 68.493 68.868 0.018 0.000 0.864 45 T HN 0.680 nan 8.240 nan 0.000 0.425 46 E N 0.267 120.475 120.200 0.012 0.000 2.021 46 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 46 E C 2.475 179.066 176.600 -0.015 0.000 1.015 46 E CA 1.621 58.003 56.400 -0.029 0.000 0.824 46 E CB -0.987 28.695 29.700 -0.031 0.000 0.762 46 E HN 0.529 nan 8.360 nan 0.000 0.454 47 c N 0.315 118.940 118.600 0.041 0.000 2.413 47 c HA -0.079 4.491 4.570 -0.000 0.000 0.276 47 c C 2.825 176.939 174.090 0.042 0.000 1.236 47 c CA 1.715 58.077 56.329 0.055 0.000 1.735 47 c CB -1.498 41.060 42.510 0.082 0.000 2.031 47 c HN 0.571 nan 8.230 nan 0.000 0.474 48 A N 0.212 123.061 122.820 0.049 0.000 1.978 48 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 48 A C 2.423 180.041 177.584 0.056 0.000 1.170 48 A CA 2.216 54.291 52.037 0.063 0.000 0.636 48 A CB -1.347 17.682 19.000 0.049 0.000 0.810 48 A HN 0.757 nan 8.150 nan 0.000 0.448 49 G N 0.049 108.863 108.800 0.023 0.000 2.394 49 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.214 49 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.214 49 G C 1.500 176.401 174.900 0.003 0.000 1.176 49 G CA 1.019 46.124 45.100 0.009 0.000 0.786 49 G HN 0.482 nan 8.290 nan 0.000 0.533 50 I N 0.486 121.047 120.570 -0.014 0.000 2.286 50 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 50 I C 2.630 178.727 176.117 -0.034 0.000 1.115 50 I CA 0.704 61.989 61.300 -0.025 0.000 1.392 50 I CB -0.170 37.815 38.000 -0.025 0.000 1.065 50 I HN 0.127 nan 8.210 nan 0.000 0.418 51 L N 0.316 121.524 121.223 -0.025 0.000 2.095 51 L HA -0.152 4.188 4.340 -0.000 0.000 0.204 51 L C 2.592 179.415 176.870 -0.078 0.000 1.080 51 L CA 0.951 55.727 54.840 -0.107 0.000 0.759 51 L CB -0.554 41.453 42.059 -0.088 0.000 0.914 51 L HN 0.133 nan 8.230 nan 0.000 0.439 52 K N 0.880 121.360 120.400 0.134 0.000 2.059 52 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 52 K C 1.716 178.381 176.600 0.108 0.000 1.050 52 K CA 2.304 58.735 56.287 0.240 0.000 0.927 52 K CB -0.263 32.323 32.500 0.143 0.000 0.714 52 K HN 0.267 nan 8.250 nan 0.000 0.447 53 D N -0.776 119.641 120.400 0.028 0.000 2.085 53 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 53 D C 1.789 178.065 176.300 -0.039 0.000 0.981 53 D CA 1.581 55.581 54.000 -0.001 0.000 0.834 53 D CB -0.106 40.688 40.800 -0.010 0.000 0.992 53 D HN 0.065 nan 8.370 nan 0.000 0.457 54 V N 0.276 120.144 119.914 -0.076 0.000 2.295 54 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 54 V C 2.323 178.312 176.094 -0.175 0.000 1.049 54 V CA 1.109 63.344 62.300 -0.108 0.000 1.024 54 V CB -0.468 31.290 31.823 -0.108 0.000 0.648 54 V HN 0.267 nan 8.190 nan 0.000 0.447 55 L N -0.090 120.938 121.223 -0.325 0.000 2.551 55 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 55 L C 2.251 178.954 176.870 -0.279 0.000 1.153 55 L CA 1.319 55.853 54.840 -0.510 0.000 0.851 55 L CB -0.840 40.456 42.059 -1.271 0.000 0.959 55 L HN 0.225 nan 8.230 nan 0.000 0.451 56 S N -1.343 114.304 115.700 -0.089 0.000 2.528 56 S HA 0.024 4.493 4.470 -0.000 0.000 0.219 56 S C 1.774 176.368 174.600 -0.011 0.000 0.985 56 S CA 0.455 58.679 58.200 0.040 0.000 0.914 56 S CB 0.230 63.480 63.200 0.082 0.000 0.776 56 S HN 0.436 nan 8.310 nan 0.000 0.526 57 K N 0.958 121.329 120.400 -0.049 0.000 2.240 57 K HA 0.172 4.491 4.320 -0.000 0.000 0.202 57 K C 0.314 176.882 176.600 -0.052 0.000 1.053 57 K CA 0.375 56.638 56.287 -0.040 0.000 0.973 57 K CB 0.119 32.596 32.500 -0.038 0.000 0.924 57 K HN 0.089 nan 8.250 nan 0.000 0.477 58 N N 1.010 119.660 118.700 -0.084 0.000 2.577 58 N HA 0.068 4.807 4.740 -0.000 0.000 0.275 58 N C -0.014 175.400 175.510 -0.161 0.000 1.091 58 N CA -0.190 52.809 53.050 -0.086 0.000 0.843 58 N CB 1.168 39.624 38.487 -0.051 0.000 1.295 58 N HN -0.084 nan 8.380 nan 0.000 0.530 59 L N 2.676 123.766 121.223 -0.222 0.000 2.187 59 L HA -0.038 4.302 4.340 -0.000 0.000 0.213 59 L C 0.886 177.486 176.870 -0.450 0.000 1.100 59 L CA 1.729 56.348 54.840 -0.369 0.000 0.765 59 L CB -0.322 41.472 42.059 -0.443 0.000 0.904 59 L HN 0.663 nan 8.230 nan 0.000 0.437 60 H N -1.938 117.090 119.070 -0.071 0.000 2.505 60 H HA 0.125 4.681 4.556 -0.000 0.000 0.286 60 H C 1.516 176.802 175.328 -0.070 0.000 1.072 60 H CA 0.300 56.310 56.048 -0.062 0.000 1.141 60 H CB 0.373 30.110 29.762 -0.042 0.000 1.550 60 H HN 0.379 nan 8.280 nan 0.000 0.547 61 E N 1.562 121.744 120.200 -0.029 0.000 2.097 61 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 61 E C 1.941 178.521 176.600 -0.033 0.000 1.000 61 E CA 0.969 57.344 56.400 -0.040 0.000 0.804 61 E CB -0.192 29.455 29.700 -0.088 0.000 0.740 61 E HN 0.417 nan 8.360 nan 0.000 0.454 62 L N 0.171 121.365 121.223 -0.048 0.000 2.081 62 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 62 L C 2.640 179.494 176.870 -0.026 0.000 1.080 62 L CA 1.613 56.430 54.840 -0.038 0.000 0.754 62 L CB -0.593 41.443 42.059 -0.038 0.000 0.893 62 L HN 0.283 nan 8.230 nan 0.000 0.433 63 Q N -0.218 119.577 119.800 -0.009 0.000 2.248 63 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 63 Q C 2.170 178.148 176.000 -0.036 0.000 0.984 63 Q CA 1.277 57.064 55.803 -0.026 0.000 0.875 63 Q CB -0.339 28.389 28.738 -0.018 0.000 0.910 63 Q HN 0.647 nan 8.270 nan 0.000 0.433 64 G N -0.018 108.769 108.800 -0.022 0.000 2.679 64 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.212 64 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.212 64 G C 1.113 175.999 174.900 -0.022 0.000 1.137 64 G CA 0.097 45.187 45.100 -0.018 0.000 0.787 64 G HN 0.206 nan 8.290 nan 0.000 0.534 65 L N 0.280 121.481 121.223 -0.036 0.000 2.592 65 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 65 L C 0.376 177.194 176.870 -0.087 0.000 1.127 65 L CA -0.473 54.341 54.840 -0.044 0.000 0.884 65 L CB 0.290 42.327 42.059 -0.037 0.000 1.065 65 L HN 0.040 nan 8.230 nan 0.000 0.457 66 c N 0.963 119.500 118.600 -0.106 0.000 2.349 66 c HA 0.109 4.679 4.570 -0.000 0.000 0.348 66 c C 1.644 175.620 174.090 -0.190 0.000 1.223 66 c CA -0.715 55.507 56.329 -0.178 0.000 1.746 66 c CB -0.493 41.910 42.510 -0.179 0.000 2.360 66 c HN 0.447 nan 8.230 nan 0.000 0.533 67 N N 1.247 119.757 118.700 -0.317 0.000 2.216 67 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 67 N C 0.072 175.416 175.510 -0.277 0.000 1.017 67 N CA 0.951 53.812 53.050 -0.315 0.000 0.861 67 N CB 0.144 38.240 38.487 -0.652 0.000 0.986 67 N HN 0.524 nan 8.380 nan 0.000 0.428 68 V N 0.245 119.942 119.914 -0.362 0.000 2.709 68 V HA 0.316 4.435 4.120 -0.000 0.000 0.308 68 V C -0.570 175.300 176.094 -0.374 0.000 1.062 68 V CA -1.040 61.133 62.300 -0.212 0.000 0.901 68 V CB 2.233 34.058 31.823 0.003 0.000 1.003 68 V HN -0.008 nan 8.190 nan 0.000 0.425 69 K N 3.659 123.878 120.400 -0.301 0.000 2.413 69 K HA 0.471 4.791 4.320 -0.000 0.000 0.257 69 K C -1.089 175.294 176.600 -0.362 0.000 0.946 69 K CA -0.553 55.506 56.287 -0.380 0.000 0.823 69 K CB 1.188 33.548 32.500 -0.233 0.000 1.109 69 K HN 0.693 nan 8.250 nan 0.000 0.427 70 N N 4.321 122.697 118.700 -0.540 0.000 2.483 70 N HA 0.222 4.962 4.740 -0.000 0.000 0.267 70 N C -1.777 173.557 175.510 -0.293 0.000 0.998 70 N CA -0.458 52.386 53.050 -0.344 0.000 0.918 70 N CB 1.271 39.598 38.487 -0.267 0.000 1.215 70 N HN 0.731 nan 8.380 nan 0.000 0.500 71 K N 2.223 122.520 120.400 -0.172 0.000 2.385 71 K HA 0.681 5.001 4.320 -0.000 0.000 0.248 71 K C -0.496 176.053 176.600 -0.085 0.000 0.955 71 K CA -0.879 55.326 56.287 -0.136 0.000 0.816 71 K CB 1.931 34.357 32.500 -0.123 0.000 1.250 71 K HN 0.412 nan 8.250 nan 0.000 0.434 72 M N -0.330 119.224 119.600 -0.076 0.000 2.591 72 M HA 0.566 5.045 4.480 -0.000 0.000 0.306 72 M C -0.522 175.741 176.300 -0.061 0.000 1.190 72 M CA -0.893 54.374 55.300 -0.056 0.000 0.889 72 M CB 2.155 34.726 32.600 -0.048 0.000 1.728 72 M HN 0.701 nan 8.290 nan 0.000 0.458 73 G N 1.242 110.012 108.800 -0.050 0.000 2.320 73 G HA2 0.519 4.479 3.960 -0.000 0.000 0.300 73 G HA3 0.519 4.479 3.960 -0.000 0.000 0.300 73 G C -1.260 173.597 174.900 -0.072 0.000 1.126 73 G CA -0.612 44.450 45.100 -0.062 0.000 0.896 73 G HN 0.718 nan 8.290 nan 0.000 0.436 74 V N 4.992 124.838 119.914 -0.112 0.000 2.444 74 V HA 0.619 4.739 4.120 -0.000 0.000 0.294 74 V C -2.418 173.577 176.094 -0.164 0.000 1.022 74 V CA -2.438 59.794 62.300 -0.113 0.000 0.850 74 V CB 2.536 34.293 31.823 -0.111 0.000 0.992 74 V HN 0.555 nan 8.190 nan 0.000 0.426 75 P HA 0.142 nan 4.420 nan 0.000 0.268 75 P C -0.843 176.446 177.300 -0.019 0.000 1.205 75 P CA 0.093 63.167 63.100 -0.043 0.000 0.771 75 P CB 0.324 32.037 31.700 0.022 0.000 0.858 76 W N 1.831 123.145 121.300 0.023 0.000 2.170 76 W HA 0.262 4.922 4.660 -0.000 0.000 0.342 76 W C -0.179 176.359 176.519 0.032 0.000 1.294 76 W CA 0.008 57.372 57.345 0.031 0.000 1.246 76 W CB 0.432 29.898 29.460 0.010 0.000 1.156 76 W HN 0.042 nan 8.180 nan 0.000 0.572 77 V N 3.639 123.766 119.914 0.354 0.000 2.357 77 V HA 0.126 4.245 4.120 -0.000 0.000 0.281 77 V C -0.296 175.910 176.094 0.188 0.000 1.015 77 V CA -0.998 61.426 62.300 0.206 0.000 0.827 77 V CB 0.935 32.846 31.823 0.147 0.000 1.018 77 V HN 0.481 nan 8.190 nan 0.000 0.432 78 S N 3.704 119.480 115.700 0.126 0.000 2.430 78 S HA 0.214 4.684 4.470 -0.000 0.000 0.282 78 S C 0.365 174.997 174.600 0.054 0.000 1.186 78 S CA -0.284 57.956 58.200 0.067 0.000 1.060 78 S CB 0.919 64.127 63.200 0.014 0.000 0.966 78 S HN 0.484 nan 8.310 nan 0.000 0.501 79 V N 4.377 124.325 119.914 0.057 0.000 2.112 79 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 79 V C 1.618 177.726 176.094 0.023 0.000 1.465 79 V CA -0.266 62.060 62.300 0.042 0.000 1.419 79 V CB -0.280 31.573 31.823 0.051 0.000 1.409 79 V HN 0.959 nan 8.190 nan 0.000 0.495 80 E N 2.056 122.262 120.200 0.011 0.000 2.169 80 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 80 E C 1.954 178.554 176.600 -0.000 0.000 1.016 80 E CA 2.228 58.627 56.400 -0.002 0.000 0.817 80 E CB 0.183 29.879 29.700 -0.007 0.000 0.736 80 E HN 0.843 nan 8.360 nan 0.000 0.462 81 E N -0.032 120.171 120.200 0.004 0.000 2.097 81 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 81 E C 1.737 178.339 176.600 0.003 0.000 1.000 81 E CA 1.480 57.881 56.400 0.003 0.000 0.804 81 E CB -0.023 29.680 29.700 0.005 0.000 0.740 81 E HN 0.397 nan 8.360 nan 0.000 0.454 82 L N -0.882 120.346 121.223 0.008 0.000 2.640 82 L HA 0.322 4.662 4.340 -0.000 0.000 0.230 82 L C 1.202 178.080 176.870 0.013 0.000 1.123 82 L CA 0.157 55.002 54.840 0.008 0.000 0.900 82 L CB 0.559 42.624 42.059 0.009 0.000 1.146 82 L HN 0.351 nan 8.230 nan 0.000 0.484 83 G N 0.793 109.599 108.800 0.010 0.000 2.225 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 83 G C 0.080 174.994 174.900 0.023 0.000 1.024 83 G CA 0.172 45.276 45.100 0.007 0.000 0.784 83 G HN 0.497 nan 8.290 nan 0.000 0.507 84 Q N -0.458 119.366 119.800 0.039 0.000 2.266 84 Q HA 0.611 4.951 4.340 -0.000 0.000 0.261 84 Q C -0.649 175.411 176.000 0.099 0.000 0.985 84 Q CA -0.754 55.097 55.803 0.080 0.000 0.873 84 Q CB 1.608 30.398 28.738 0.088 0.000 1.306 84 Q HN 0.221 nan 8.270 nan 0.000 0.447 85 E N 2.371 122.674 120.200 0.171 0.000 2.185 85 E HA 0.448 4.798 4.350 -0.000 0.000 0.261 85 E C -0.874 176.044 176.600 0.530 0.000 0.879 85 E CA -0.281 56.257 56.400 0.230 0.000 0.756 85 E CB 1.474 31.128 29.700 -0.076 0.000 1.152 85 E HN 0.488 nan 8.360 nan 0.000 0.416 86 I N 3.628 124.492 120.570 0.490 0.000 2.603 86 I HA 0.497 4.667 4.170 -0.000 0.000 0.300 86 I C 0.213 176.537 176.117 0.345 0.000 1.017 86 I CA -1.190 60.362 61.300 0.421 0.000 1.098 86 I CB 1.756 39.894 38.000 0.230 0.000 1.279 86 I HN 0.352 nan 8.210 nan 0.000 0.437 87 I N 1.883 122.589 120.570 0.227 0.000 2.478 87 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 87 I C -0.511 175.636 176.117 0.050 0.000 1.042 87 I CA -0.324 60.992 61.300 0.027 0.000 1.067 87 I CB 1.931 39.821 38.000 -0.183 0.000 1.233 87 I HN 0.578 nan 8.210 nan 0.000 0.431 88 T N 1.597 116.166 114.554 0.025 0.000 2.907 88 T HA 0.948 5.298 4.350 -0.000 0.000 0.292 88 T C -0.234 174.471 174.700 0.008 0.000 1.043 88 T CA -0.771 61.344 62.100 0.026 0.000 1.003 88 T CB 2.096 70.987 68.868 0.037 0.000 1.084 88 T HN 1.194 nan 8.240 nan 0.000 0.483 89 G N 0.882 109.690 108.800 0.012 0.000 2.616 89 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 89 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 89 G C -1.655 173.256 174.900 0.019 0.000 1.489 89 G CA -1.136 43.968 45.100 0.005 0.000 0.836 89 G HN 0.771 nan 8.290 nan 0.000 0.527 90 R N 1.054 121.568 120.500 0.023 0.000 2.215 90 R HA 0.389 4.729 4.340 -0.000 0.000 0.337 90 R C 0.330 176.613 176.300 -0.028 0.000 1.010 90 R CA -0.511 55.617 56.100 0.046 0.000 0.871 90 R CB 1.069 31.415 30.300 0.077 0.000 1.134 90 R HN 0.406 nan 8.270 nan 0.000 0.477 91 L N 5.268 126.397 121.223 -0.157 0.000 2.485 91 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 91 L C -1.455 175.199 176.870 -0.361 0.000 1.207 91 L CA -1.354 53.286 54.840 -0.333 0.000 0.855 91 L CB 0.393 42.068 42.059 -0.640 0.000 1.114 91 L HN 0.362 nan 8.230 nan 0.000 0.485 92 P HA 0.084 nan 4.420 nan 0.000 0.231 92 P C -0.554 176.661 177.300 -0.142 0.000 1.811 92 P CA -0.429 62.652 63.100 -0.032 0.000 1.051 92 P CB -0.361 31.371 31.700 0.054 0.000 1.951 93 F N 3.933 123.820 119.950 -0.106 0.000 2.604 93 F HA -0.044 4.482 4.527 -0.000 0.000 0.393 93 F C -0.230 175.283 175.800 -0.478 0.000 1.043 93 F CA -0.944 56.796 58.000 -0.435 0.000 1.227 93 F CB -0.432 38.476 39.000 -0.154 0.000 1.016 93 F HN 0.268 nan 8.300 nan 0.000 0.556 94 P HA -0.107 nan 4.420 nan 0.000 0.220 94 P C 0.231 177.334 177.300 -0.328 0.000 1.148 94 P CA 1.003 63.769 63.100 -0.556 0.000 0.803 94 P CB 0.555 31.696 31.700 -0.931 0.000 0.782 95 S N -1.615 113.913 115.700 -0.286 0.000 2.607 95 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 95 S C -0.830 173.840 174.600 0.117 0.000 1.148 95 S CA -0.778 57.383 58.200 -0.065 0.000 0.833 95 S CB 1.336 64.478 63.200 -0.096 0.000 1.130 95 S HN -0.198 nan 8.310 nan 0.000 0.470 96 V N 3.560 123.586 119.914 0.186 0.000 2.814 96 V HA 0.169 4.289 4.120 -0.000 0.000 0.307 96 V C 1.993 178.211 176.094 0.208 0.000 1.089 96 V CA 1.236 63.634 62.300 0.163 0.000 1.212 96 V CB 0.480 32.346 31.823 0.072 0.000 0.912 96 V HN 1.116 nan 8.190 nan 0.000 0.497 97 G N 2.576 111.427 108.800 0.085 0.000 2.404 97 G HA2 0.387 4.346 3.960 -0.000 0.000 0.215 97 G HA3 0.387 4.346 3.960 -0.000 0.000 0.215 97 G C 0.603 175.545 174.900 0.069 0.000 1.174 97 G CA 0.846 45.968 45.100 0.036 0.000 0.780 97 G HN 1.464 nan 8.290 nan 0.000 0.537 98 G N -2.033 106.759 108.800 -0.013 0.000 2.337 98 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 98 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 98 G C -0.318 174.523 174.900 -0.099 0.000 1.335 98 G CA -0.019 45.036 45.100 -0.075 0.000 0.875 98 G HN 0.768 nan 8.290 nan 0.000 0.579 99 T N -1.065 113.439 114.554 -0.083 0.000 2.766 99 T HA 0.538 4.888 4.350 -0.000 0.000 0.295 99 T C -2.077 172.566 174.700 -0.096 0.000 1.024 99 T CA -1.038 61.036 62.100 -0.045 0.000 1.018 99 T CB 1.520 70.407 68.868 0.033 0.000 1.002 99 T HN 0.280 nan 8.240 nan 0.000 0.532 100 P HA 0.217 nan 4.420 nan 0.000 0.246 100 P C 0.126 177.352 177.300 -0.123 0.000 1.686 100 P CA -0.402 62.615 63.100 -0.138 0.000 0.867 100 P CB -0.769 30.869 31.700 -0.103 0.000 1.733 101 V N -3.162 116.685 119.914 -0.113 0.000 3.234 101 V HA 0.496 4.615 4.120 -0.000 0.000 0.317 101 V C 0.600 176.633 176.094 -0.102 0.000 1.081 101 V CA -1.143 61.101 62.300 -0.094 0.000 1.037 101 V CB 1.026 32.801 31.823 -0.080 0.000 1.148 101 V HN -0.157 nan 8.190 nan 0.000 0.453 102 N N 1.885 120.539 118.700 -0.077 0.000 2.895 102 N HA 0.222 4.962 4.740 -0.000 0.000 0.277 102 N C -1.090 174.380 175.510 -0.066 0.000 1.185 102 N CA 0.143 53.153 53.050 -0.066 0.000 1.106 102 N CB -0.824 37.636 38.487 -0.044 0.000 1.422 102 N HN 0.920 nan 8.380 nan 0.000 0.521 103 D N 1.860 122.210 120.400 -0.084 0.000 2.696 103 D HA 0.342 4.982 4.640 -0.000 0.000 0.251 103 D C -0.943 175.306 176.300 -0.086 0.000 1.188 103 D CA -0.442 53.509 54.000 -0.083 0.000 0.876 103 D CB 1.008 41.745 40.800 -0.106 0.000 1.334 103 D HN 0.214 nan 8.370 nan 0.000 0.540 104 L N 2.308 123.491 121.223 -0.066 0.000 2.334 104 L HA 0.707 5.047 4.340 -0.000 0.000 0.270 104 L C -0.151 176.672 176.870 -0.079 0.000 1.018 104 L CA -1.394 53.405 54.840 -0.067 0.000 0.811 104 L CB 1.944 43.981 42.059 -0.037 0.000 1.271 104 L HN 0.204 nan 8.230 nan 0.000 0.443 105 V N 2.243 122.097 119.914 -0.100 0.000 2.680 105 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 105 V C -0.566 175.476 176.094 -0.087 0.000 1.052 105 V CA -0.659 61.572 62.300 -0.114 0.000 0.908 105 V CB 2.039 33.753 31.823 -0.182 0.000 1.001 105 V HN 0.832 nan 8.190 nan 0.000 0.431 106 R N 4.939 125.402 120.500 -0.062 0.000 2.207 106 R HA 0.677 5.017 4.340 -0.000 0.000 0.334 106 R C -1.512 174.770 176.300 -0.030 0.000 1.013 106 R CA -0.335 55.746 56.100 -0.032 0.000 0.858 106 R CB 1.400 31.694 30.300 -0.010 0.000 1.094 106 R HN 0.642 nan 8.270 nan 0.000 0.457 107 V N 5.876 125.777 119.914 -0.022 0.000 2.532 107 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 107 V C -0.539 175.579 176.094 0.041 0.000 1.041 107 V CA -0.871 61.428 62.300 -0.002 0.000 0.926 107 V CB 1.594 33.408 31.823 -0.015 0.000 0.992 107 V HN 0.611 nan 8.190 nan 0.000 0.457 108 L N 5.431 126.688 121.223 0.056 0.000 2.313 108 L HA 0.625 4.965 4.340 -0.000 0.000 0.283 108 L C -0.401 176.542 176.870 0.120 0.000 1.013 108 L CA 0.087 54.981 54.840 0.091 0.000 0.816 108 L CB 1.831 43.928 42.059 0.064 0.000 1.236 108 L HN 0.438 nan 8.230 nan 0.000 0.419 109 V N 5.328 125.362 119.914 0.201 0.000 2.459 109 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 109 V C -0.546 175.770 176.094 0.370 0.000 1.029 109 V CA -0.712 61.741 62.300 0.255 0.000 0.874 109 V CB 1.971 33.933 31.823 0.232 0.000 0.985 109 V HN 0.451 nan 8.190 nan 0.000 0.438 110 V N 3.450 123.544 119.914 0.300 0.000 2.531 110 V HA 0.843 4.963 4.120 -0.000 0.000 0.301 110 V C 0.049 176.361 176.094 0.362 0.000 1.034 110 V CA -0.569 61.901 62.300 0.284 0.000 0.865 110 V CB 1.776 33.699 31.823 0.165 0.000 0.995 110 V HN 0.994 nan 8.190 nan 0.000 0.424 111 A N 4.718 127.810 122.820 0.453 0.000 2.330 111 A HA 0.931 5.251 4.320 -0.000 0.000 0.313 111 A C -0.355 177.567 177.584 0.563 0.000 1.124 111 A CA -0.475 51.909 52.037 0.578 0.000 0.774 111 A CB 1.080 20.544 19.000 0.773 0.000 1.198 111 A HN 0.980 nan 8.150 nan 0.000 0.465 112 E N 0.663 121.158 120.200 0.492 0.000 2.458 112 E HA 0.809 5.159 4.350 -0.000 0.000 0.278 112 E C -0.806 175.928 176.600 0.223 0.000 1.004 112 E CA -0.506 56.067 56.400 0.287 0.000 0.823 112 E CB 1.772 31.576 29.700 0.173 0.000 1.396 112 E HN 1.159 nan 8.360 nan 0.000 0.463 113 S N 0.129 115.840 115.700 0.018 0.000 2.627 113 S HA 0.361 4.831 4.470 -0.000 0.000 0.268 113 S C -1.187 173.351 174.600 -0.103 0.000 1.130 113 S CA -1.086 57.129 58.200 0.025 0.000 0.819 113 S CB 0.736 64.017 63.200 0.134 0.000 1.100 113 S HN 0.509 nan 8.310 nan 0.000 0.465 114 N N 1.040 119.691 118.700 -0.082 0.000 2.424 114 N HA 0.323 5.063 4.740 -0.000 0.000 0.257 114 N C -0.533 174.735 175.510 -0.403 0.000 1.250 114 N CA 0.122 53.081 53.050 -0.151 0.000 0.946 114 N CB 0.550 38.996 38.487 -0.068 0.000 1.175 114 N HN 0.719 nan 8.380 nan 0.000 0.477 115 T N 3.272 117.577 114.554 -0.415 0.000 2.723 115 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 115 T C -1.969 172.544 174.700 -0.311 0.000 0.925 115 T CA -0.965 60.752 62.100 -0.638 0.000 1.030 115 T CB 0.540 69.220 68.868 -0.312 0.000 0.905 115 T HN 0.354 nan 8.240 nan 0.000 0.502 116 P HA 0.063 nan 4.420 nan 0.000 0.264 116 P C 0.776 178.061 177.300 -0.025 0.000 1.183 116 P CA -0.014 63.056 63.100 -0.051 0.000 0.763 116 P CB 1.084 32.828 31.700 0.074 0.000 0.807 117 E N 2.168 122.359 120.200 -0.015 0.000 2.070 117 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 117 E C 0.401 177.006 176.600 0.009 0.000 1.004 117 E CA 1.461 57.857 56.400 -0.006 0.000 0.805 117 E CB -0.048 29.648 29.700 -0.007 0.000 0.744 117 E HN 0.572 nan 8.360 nan 0.000 0.451 118 E N 0.421 120.631 120.200 0.016 0.000 2.115 118 E HA 0.109 4.459 4.350 -0.000 0.000 0.282 118 E C -0.998 175.636 176.600 0.056 0.000 0.987 118 E CA -0.206 56.209 56.400 0.026 0.000 0.797 118 E CB 0.817 30.524 29.700 0.011 0.000 1.086 118 E HN 0.222 nan 8.360 nan 0.000 0.397 119 T N 3.373 117.967 114.554 0.067 0.000 2.750 119 T HA 0.042 4.391 4.350 -0.000 0.000 0.277 119 T C -1.720 173.050 174.700 0.116 0.000 0.996 119 T CA -1.294 60.870 62.100 0.105 0.000 1.195 119 T CB 0.080 68.996 68.868 0.080 0.000 0.963 119 T HN 0.244 nan 8.240 nan 0.000 0.516 120 P HA 0.209 nan 4.420 nan 0.000 0.274 120 P C 0.735 178.118 177.300 0.140 0.000 1.256 120 P CA -0.482 62.725 63.100 0.179 0.000 0.795 120 P CB 0.935 32.858 31.700 0.371 0.000 1.038 121 E N -0.224 120.026 120.200 0.084 0.000 2.216 121 E HA 0.013 4.362 4.350 -0.000 0.000 0.192 121 E C 0.059 176.699 176.600 0.067 0.000 0.973 121 E CA 0.911 57.344 56.400 0.055 0.000 0.851 121 E CB -0.372 29.339 29.700 0.018 0.000 0.804 121 E HN 0.354 nan 8.360 nan 0.000 0.477 122 E N 1.700 121.960 120.200 0.100 0.000 2.343 122 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 122 E C 0.164 176.888 176.600 0.207 0.000 1.047 122 E CA -0.201 56.266 56.400 0.112 0.000 0.874 122 E CB 1.040 30.808 29.700 0.113 0.000 1.033 122 E HN 0.151 nan 8.360 nan 0.000 0.409 123 E N 0.805 120.953 120.200 -0.087 0.000 2.345 123 E HA 0.079 4.429 4.350 -0.000 0.000 0.259 123 E C -0.172 176.377 176.600 -0.084 0.000 1.117 123 E CA -0.527 55.735 56.400 -0.229 0.000 0.913 123 E CB 0.584 29.889 29.700 -0.659 0.000 1.057 123 E HN 0.313 nan 8.360 nan 0.000 0.432 124 F N 3.213 122.969 119.950 -0.323 0.000 2.662 124 F HA 0.041 4.568 4.527 -0.000 0.000 0.365 124 F C -0.707 175.144 175.800 0.085 0.000 1.222 124 F CA -0.274 57.550 58.000 -0.293 0.000 1.315 124 F CB -0.668 37.964 39.000 -0.614 0.000 1.711 124 F HN 0.175 nan 8.300 nan 0.000 0.651 125 Y N 2.279 122.594 120.300 0.025 0.000 2.335 125 Y HA 0.566 5.116 4.550 -0.000 0.000 0.331 125 Y C 0.378 176.199 175.900 -0.131 0.000 1.094 125 Y CA -1.580 56.506 58.100 -0.024 0.000 1.253 125 Y CB 0.624 39.125 38.460 0.069 0.000 1.203 125 Y HN 0.430 nan 8.280 nan 0.000 0.508 126 A N 3.718 126.548 122.820 0.016 0.000 2.520 126 A HA 0.654 4.974 4.320 -0.000 0.000 0.298 126 A C -2.353 175.277 177.584 0.076 0.000 1.051 126 A CA -0.690 51.220 52.037 -0.211 0.000 0.690 126 A CB 1.314 20.089 19.000 -0.375 0.000 1.281 126 A HN 0.612 nan 8.150 nan 0.000 0.402 127 Y N 1.718 121.838 120.300 -0.301 0.000 2.373 127 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 127 Y C -1.144 174.479 175.900 -0.461 0.000 0.979 127 Y CA -0.638 57.275 58.100 -0.312 0.000 1.080 127 Y CB 1.973 40.312 38.460 -0.202 0.000 1.190 127 Y HN 0.586 nan 8.280 nan 0.000 0.446 128 V N 6.149 125.413 119.914 -1.083 0.000 2.680 128 V HA 0.543 4.663 4.120 -0.000 0.000 0.309 128 V C -1.056 174.541 176.094 -0.828 0.000 1.052 128 V CA -0.821 60.989 62.300 -0.817 0.000 0.908 128 V CB 1.900 33.211 31.823 -0.853 0.000 1.001 128 V HN 0.761 nan 8.190 nan 0.000 0.431 129 E N 4.490 124.422 120.200 -0.446 0.000 2.331 129 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 129 E C -1.917 174.594 176.600 -0.148 0.000 0.895 129 E CA -0.952 55.259 56.400 -0.316 0.000 0.753 129 E CB 2.602 32.172 29.700 -0.217 0.000 1.216 129 E HN 0.491 nan 8.360 nan 0.000 0.434 130 L N 2.572 123.748 121.223 -0.077 0.000 2.318 130 L HA 0.335 4.675 4.340 -0.000 0.000 0.277 130 L C -0.323 176.579 176.870 0.054 0.000 1.008 130 L CA -0.730 54.115 54.840 0.009 0.000 0.846 130 L CB 1.302 43.368 42.059 0.012 0.000 1.220 130 L HN 0.584 nan 8.230 nan 0.000 0.423 131 Q N 1.654 121.465 119.800 0.020 0.000 2.282 131 Q HA 0.708 5.048 4.340 -0.000 0.000 0.260 131 Q C -0.566 175.442 176.000 0.013 0.000 0.964 131 Q CA -0.754 55.042 55.803 -0.011 0.000 0.880 131 Q CB 2.207 30.913 28.738 -0.054 0.000 1.286 131 Q HN 0.550 nan 8.270 nan 0.000 0.445 132 T N -1.823 112.721 114.554 -0.017 0.000 2.863 132 T HA 0.201 4.551 4.350 -0.000 0.000 0.285 132 T C 0.775 175.459 174.700 -0.027 0.000 1.009 132 T CA -0.640 61.447 62.100 -0.021 0.000 0.989 132 T CB 1.772 70.572 68.868 -0.113 0.000 1.004 132 T HN 0.928 nan 8.240 nan 0.000 0.455 133 E N 0.989 121.196 120.200 0.012 0.000 2.217 133 E HA -0.282 4.068 4.350 -0.000 0.000 0.219 133 E C 1.403 178.009 176.600 0.010 0.000 1.070 133 E CA 1.948 58.359 56.400 0.019 0.000 0.889 133 E CB -0.113 29.613 29.700 0.044 0.000 0.768 133 E HN 0.747 nan 8.360 nan 0.000 0.465 134 L N -1.300 119.931 121.223 0.013 0.000 2.249 134 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 134 L C 0.233 177.124 176.870 0.036 0.000 1.090 134 L CA 0.333 55.189 54.840 0.027 0.000 0.802 134 L CB 0.437 42.536 42.059 0.066 0.000 0.947 134 L HN 0.179 nan 8.230 nan 0.000 0.453 135 Y N -0.936 119.226 120.300 -0.231 0.000 2.544 135 Y HA 0.376 4.925 4.550 -0.000 0.000 0.342 135 Y C -1.059 174.638 175.900 -0.338 0.000 1.062 135 Y CA -1.149 56.749 58.100 -0.337 0.000 1.023 135 Y CB 1.785 39.930 38.460 -0.525 0.000 1.308 135 Y HN -0.301 nan 8.280 nan 0.000 0.457 136 T N 6.399 120.330 114.554 -1.039 0.000 2.772 136 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 136 T C -1.175 172.900 174.700 -1.043 0.000 0.994 136 T CA -0.240 61.425 62.100 -0.724 0.000 0.951 136 T CB -0.266 68.347 68.868 -0.425 0.000 0.933 136 T HN 0.326 nan 8.240 nan 0.000 0.447 137 F N 2.388 122.048 119.950 -0.482 0.000 2.421 137 F HA 0.513 5.040 4.527 -0.000 0.000 0.358 137 F C 1.197 176.830 175.800 -0.278 0.000 1.115 137 F CA -0.657 57.170 58.000 -0.288 0.000 1.160 137 F CB 0.828 39.771 39.000 -0.094 0.000 1.123 137 F HN 0.587 nan 8.300 nan 0.000 0.508 138 G N 4.447 113.164 108.800 -0.138 0.000 2.356 138 G HA2 0.528 4.487 3.960 -0.000 0.000 0.322 138 G HA3 0.528 4.487 3.960 -0.000 0.000 0.322 138 G C -0.963 173.743 174.900 -0.324 0.000 1.125 138 G CA -0.630 44.307 45.100 -0.272 0.000 0.885 138 G HN 0.366 nan 8.290 nan 0.000 0.467 139 L N 3.168 123.985 121.223 -0.678 0.000 2.282 139 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 139 L C 0.940 177.415 176.870 -0.658 0.000 1.075 139 L CA -0.273 54.143 54.840 -0.708 0.000 0.839 139 L CB -0.217 41.101 42.059 -1.236 0.000 1.219 139 L HN 0.672 nan 8.230 nan 0.000 0.434 140 S N 1.092 116.745 115.700 -0.079 0.000 2.768 140 S HA 0.409 4.879 4.470 -0.000 0.000 0.300 140 S C 0.766 175.569 174.600 0.339 0.000 1.122 140 S CA -0.785 57.539 58.200 0.207 0.000 0.995 140 S CB 1.601 64.924 63.200 0.206 0.000 1.195 140 S HN 0.514 nan 8.310 nan 0.000 0.547 141 D N 0.806 121.361 120.400 0.258 0.000 2.190 141 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 141 D C 0.839 177.225 176.300 0.142 0.000 0.992 141 D CA 1.549 55.655 54.000 0.178 0.000 0.854 141 D CB -0.479 40.375 40.800 0.090 0.000 0.936 141 D HN 0.628 nan 8.370 nan 0.000 0.462 142 D N -0.285 120.197 120.400 0.137 0.000 2.348 142 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 142 D C 1.168 177.550 176.300 0.136 0.000 0.970 142 D CA 0.491 54.556 54.000 0.109 0.000 0.889 142 D CB -0.120 40.734 40.800 0.090 0.000 0.912 142 D HN 0.213 nan 8.370 nan 0.000 0.524 143 N N -0.739 118.088 118.700 0.212 0.000 2.325 143 N HA 0.058 4.797 4.740 -0.000 0.000 0.182 143 N C -0.369 175.311 175.510 0.284 0.000 1.088 143 N CA -0.044 53.161 53.050 0.258 0.000 0.879 143 N CB 0.837 39.499 38.487 0.291 0.000 0.983 143 N HN -0.080 nan 8.380 nan 0.000 0.471 144 V N 1.807 121.842 119.914 0.201 0.000 2.599 144 V HA -0.002 4.118 4.120 -0.000 0.000 0.300 144 V C 1.282 177.366 176.094 -0.017 0.000 1.034 144 V CA 0.238 62.497 62.300 -0.067 0.000 1.115 144 V CB 1.116 32.839 31.823 -0.168 0.000 0.934 144 V HN 0.175 nan 8.190 nan 0.000 0.485 145 V N 1.927 121.830 119.914 -0.019 0.000 3.432 145 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 145 V C -0.156 176.007 176.094 0.115 0.000 1.464 145 V CA 0.002 62.332 62.300 0.049 0.000 1.046 145 V CB 0.048 31.918 31.823 0.078 0.000 0.887 145 V HN 0.581 nan 8.190 nan 0.000 0.441 146 F N -0.002 119.867 119.950 -0.136 0.000 2.669 146 F HA 0.680 5.207 4.527 -0.000 0.000 0.315 146 F C -1.068 174.622 175.800 -0.184 0.000 1.109 146 F CA 0.119 58.040 58.000 -0.131 0.000 1.028 146 F CB 1.717 40.653 39.000 -0.107 0.000 1.287 146 F HN -0.062 nan 8.300 nan 0.000 0.452 147 T N 3.695 117.607 114.554 -1.069 0.000 2.993 147 T HA 0.750 5.100 4.350 -0.000 0.000 0.312 147 T C -1.489 172.714 174.700 -0.828 0.000 1.115 147 T CA 0.089 61.761 62.100 -0.714 0.000 1.027 147 T CB 1.100 69.727 68.868 -0.401 0.000 1.116 147 T HN 1.056 nan 8.240 nan 0.000 0.464 148 S N 3.044 118.457 115.700 -0.478 0.000 2.720 148 S HA 0.505 4.975 4.470 -0.000 0.000 0.287 148 S C 0.472 174.895 174.600 -0.295 0.000 1.168 148 S CA -0.849 57.148 58.200 -0.338 0.000 0.832 148 S CB 1.168 64.266 63.200 -0.169 0.000 1.166 148 S HN 0.581 nan 8.310 nan 0.000 0.493 149 D N 0.218 120.421 120.400 -0.328 0.000 2.133 149 D HA -0.133 4.506 4.640 -0.000 0.000 0.192 149 D C 0.185 175.818 176.300 -1.112 0.000 1.001 149 D CA 2.133 55.770 54.000 -0.605 0.000 0.844 149 D CB -0.233 40.267 40.800 -0.500 0.000 0.944 149 D HN 0.652 nan 8.370 nan 0.000 0.447 150 Y N -0.973 119.009 120.300 -0.530 0.000 2.698 150 Y HA 0.418 4.968 4.550 -0.000 0.000 0.261 150 Y C 0.176 175.543 175.900 -0.889 0.000 1.104 150 Y CA -0.425 57.001 58.100 -1.124 0.000 1.145 150 Y CB 0.650 38.611 38.460 -0.831 0.000 1.191 150 Y HN -0.182 nan 8.280 nan 0.000 0.564 151 M N 0.677 120.094 119.600 -0.305 0.000 2.284 151 M HA 0.521 5.001 4.480 -0.000 0.000 0.281 151 M C -1.698 174.656 176.300 0.089 0.000 1.083 151 M CA -0.030 55.286 55.300 0.027 0.000 0.965 151 M CB 1.611 34.251 32.600 0.066 0.000 1.717 151 M HN 0.000 nan 8.290 nan 0.000 0.479 152 T N 3.589 118.202 114.554 0.099 0.000 2.861 152 T HA 0.703 5.052 4.350 -0.000 0.000 0.287 152 T C -1.170 173.293 174.700 -0.396 0.000 1.003 152 T CA -0.574 61.349 62.100 -0.295 0.000 0.977 152 T CB 1.941 70.425 68.868 -0.640 0.000 0.996 152 T HN 0.452 nan 8.240 nan 0.000 0.448 153 V N 3.146 122.831 119.914 -0.381 0.000 2.540 153 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 153 V C -0.787 175.180 176.094 -0.212 0.000 1.035 153 V CA -0.974 61.245 62.300 -0.134 0.000 0.873 153 V CB 1.711 33.570 31.823 0.060 0.000 0.992 153 V HN 0.785 nan 8.190 nan 0.000 0.428 154 W N 4.147 125.487 121.300 0.066 0.000 2.719 154 W HA 0.739 5.399 4.660 -0.000 0.000 0.352 154 W C -0.263 176.277 176.519 0.035 0.000 1.085 154 W CA -0.808 56.560 57.345 0.039 0.000 1.187 154 W CB 2.229 31.690 29.460 0.001 0.000 1.417 154 W HN 0.448 nan 8.180 nan 0.000 0.557 155 M N 3.154 122.920 119.600 0.277 0.000 2.446 155 M HA 0.705 5.185 4.480 -0.000 0.000 0.294 155 M C -1.958 174.423 176.300 0.135 0.000 1.158 155 M CA -0.559 54.839 55.300 0.163 0.000 0.899 155 M CB 2.949 35.622 32.600 0.122 0.000 1.687 155 M HN 0.533 nan 8.290 nan 0.000 0.455 156 I N 2.410 123.032 120.570 0.088 0.000 2.828 156 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 156 I C -1.949 174.186 176.117 0.029 0.000 1.459 156 I CA -0.528 60.814 61.300 0.071 0.000 1.015 156 I CB 2.423 40.465 38.000 0.071 0.000 1.345 156 I HN 0.647 nan 8.210 nan 0.000 0.449 157 D N 7.461 127.885 120.400 0.040 0.000 2.256 157 D HA 0.625 5.265 4.640 -0.000 0.000 0.240 157 D C -0.727 175.568 176.300 -0.009 0.000 1.062 157 D CA 0.206 54.211 54.000 0.008 0.000 0.832 157 D CB 2.128 42.944 40.800 0.028 0.000 1.135 157 D HN 0.319 nan 8.370 nan 0.000 0.484 158 I N 2.285 122.795 120.570 -0.101 0.000 2.647 158 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 158 I C -2.460 173.593 176.117 -0.107 0.000 1.078 158 I CA -2.500 58.684 61.300 -0.193 0.000 1.048 158 I CB 2.889 40.567 38.000 -0.537 0.000 1.239 158 I HN -0.081 nan 8.210 nan 0.000 0.421 159 P HA 0.077 nan 4.420 nan 0.000 0.264 159 P C 0.085 177.283 177.300 -0.170 0.000 1.193 159 P CA -0.032 63.002 63.100 -0.109 0.000 0.763 159 P CB 0.521 32.105 31.700 -0.193 0.000 0.810 160 K N 1.721 122.019 120.400 -0.169 0.000 2.113 160 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 160 K C 1.929 178.421 176.600 -0.180 0.000 1.047 160 K CA 2.161 58.344 56.287 -0.174 0.000 0.928 160 K CB -0.480 31.934 32.500 -0.142 0.000 0.716 160 K HN 0.559 nan 8.250 nan 0.000 0.446 161 S N 0.296 115.861 115.700 -0.224 0.000 2.419 161 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 161 S C 1.758 176.269 174.600 -0.148 0.000 1.019 161 S CA 0.938 59.012 58.200 -0.211 0.000 0.982 161 S CB -0.464 62.573 63.200 -0.272 0.000 0.789 161 S HN 0.240 nan 8.310 nan 0.000 0.490 162 Y N 1.791 122.021 120.300 -0.116 0.000 2.457 162 Y HA 0.282 4.832 4.550 -0.000 0.000 0.292 162 Y C 1.119 176.859 175.900 -0.266 0.000 1.125 162 Y CA -0.847 57.178 58.100 -0.126 0.000 1.254 162 Y CB -0.503 37.909 38.460 -0.081 0.000 1.012 162 Y HN 0.107 nan 8.280 nan 0.000 0.555 163 V N 2.287 122.084 119.914 -0.195 0.000 2.287 163 V HA 0.201 4.321 4.120 -0.000 0.000 0.246 163 V C -0.263 175.422 176.094 -0.683 0.000 1.165 163 V CA 0.039 62.062 62.300 -0.461 0.000 1.088 163 V CB -0.473 31.143 31.823 -0.345 0.000 1.242 163 V HN 0.144 nan 8.190 nan 0.000 0.497 164 D N 1.973 121.802 120.400 -0.953 0.000 2.738 164 D HA 0.206 4.846 4.640 -0.000 0.000 0.308 164 D C -0.679 175.361 176.300 -0.433 0.000 1.311 164 D CA -0.494 53.099 54.000 -0.678 0.000 0.799 164 D CB 2.493 43.176 40.800 -0.195 0.000 1.332 164 D HN 0.045 nan 8.370 nan 0.000 0.441 165 V N 1.016 120.968 119.914 0.064 0.000 2.584 165 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 165 V C 1.632 177.805 176.094 0.132 0.000 1.035 165 V CA 2.200 64.646 62.300 0.243 0.000 1.172 165 V CB 0.433 32.375 31.823 0.198 0.000 0.896 165 V HN 0.920 nan 8.190 nan 0.000 0.486 166 G N 4.364 113.264 108.800 0.166 0.000 2.296 166 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.188 166 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.188 166 G C 0.025 174.991 174.900 0.110 0.000 1.000 166 G CA 0.078 45.247 45.100 0.114 0.000 0.672 166 G HN 0.671 nan 8.290 nan 0.000 0.483 167 M N 1.912 121.600 119.600 0.147 0.000 2.113 167 M HA 0.777 5.257 4.480 -0.000 0.000 0.352 167 M C -0.448 175.999 176.300 0.244 0.000 1.170 167 M CA -1.011 54.378 55.300 0.149 0.000 1.053 167 M CB 1.133 33.762 32.600 0.048 0.000 1.601 167 M HN 0.237 nan 8.290 nan 0.000 0.459 168 L N 5.106 126.415 121.223 0.142 0.000 2.325 168 L HA 0.627 4.967 4.340 -0.000 0.000 0.279 168 L C -0.891 176.033 176.870 0.091 0.000 1.054 168 L CA 0.377 55.285 54.840 0.114 0.000 0.804 168 L CB 2.063 44.163 42.059 0.067 0.000 1.200 168 L HN 0.713 nan 8.230 nan 0.000 0.436 169 T N 5.259 119.856 114.554 0.073 0.000 2.770 169 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 169 T C -0.587 174.120 174.700 0.011 0.000 0.988 169 T CA -0.410 61.711 62.100 0.035 0.000 0.957 169 T CB 0.731 69.623 68.868 0.040 0.000 0.930 169 T HN 0.593 nan 8.240 nan 0.000 0.443 170 R N 2.132 122.619 120.500 -0.021 0.000 2.476 170 R HA 0.690 5.030 4.340 -0.000 0.000 0.305 170 R C -1.374 174.900 176.300 -0.044 0.000 0.965 170 R CA -0.617 55.478 56.100 -0.007 0.000 0.867 170 R CB 1.018 31.320 30.300 0.003 0.000 1.176 170 R HN 0.712 nan 8.270 nan 0.000 0.447 171 A N 3.250 126.078 122.820 0.013 0.000 2.287 171 A HA 0.504 4.824 4.320 -0.000 0.000 0.317 171 A C -0.756 176.832 177.584 0.007 0.000 1.220 171 A CA -0.499 51.511 52.037 -0.044 0.000 0.835 171 A CB 1.551 20.632 19.000 0.136 0.000 1.180 171 A HN 0.659 nan 8.150 nan 0.000 0.500 172 T N 2.892 117.348 114.554 -0.164 0.000 2.779 172 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 172 T C -0.810 173.765 174.700 -0.208 0.000 0.987 172 T CA 0.177 62.270 62.100 -0.013 0.000 0.966 172 T CB 0.169 69.072 68.868 0.058 0.000 0.933 172 T HN 0.390 nan 8.240 nan 0.000 0.442 173 F N 0.761 120.874 119.950 0.270 0.000 2.654 173 F HA 0.549 5.076 4.527 -0.000 0.000 0.334 173 F C 0.870 176.785 175.800 0.191 0.000 1.078 173 F CA -1.277 56.897 58.000 0.290 0.000 0.986 173 F CB 1.217 40.493 39.000 0.460 0.000 1.362 173 F HN 0.301 nan 8.300 nan 0.000 0.498 174 L N -0.094 121.372 121.223 0.404 0.000 2.664 174 L HA 0.323 4.663 4.340 -0.000 0.000 0.233 174 L C -0.431 176.410 176.870 -0.048 0.000 1.113 174 L CA 0.431 55.375 54.840 0.174 0.000 0.896 174 L CB 0.053 42.230 42.059 0.197 0.000 1.163 174 L HN 0.467 nan 8.230 nan 0.000 0.497 175 E N 0.143 120.216 120.200 -0.212 0.000 2.366 175 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 175 E C -1.023 174.959 176.600 -1.031 0.000 0.923 175 E CA -0.418 55.522 56.400 -0.767 0.000 0.761 175 E CB 1.593 30.443 29.700 -1.417 0.000 1.231 175 E HN 0.024 nan 8.360 nan 0.000 0.443 176 Q N 1.398 120.518 119.800 -1.134 0.000 2.837 176 Q HA 0.112 4.452 4.340 -0.000 0.000 0.235 176 Q C -0.644 174.874 176.000 -0.805 0.000 1.348 176 Q CA -0.136 54.648 55.803 -1.698 0.000 0.990 176 Q CB -0.267 27.502 28.738 -1.615 0.000 1.570 176 Q HN 0.238 nan 8.270 nan 0.000 0.575 177 W N 2.962 124.108 121.300 -0.256 0.000 2.257 177 W HA 0.066 4.726 4.660 -0.000 0.000 0.337 177 W C -1.882 174.708 176.519 0.119 0.000 1.321 177 W CA -1.628 55.729 57.345 0.021 0.000 1.267 177 W CB -0.166 29.403 29.460 0.182 0.000 1.187 177 W HN 0.345 nan 8.180 nan 0.000 0.565 178 P HA 0.124 nan 4.420 nan 0.000 0.271 178 P C 0.606 178.007 177.300 0.169 0.000 1.220 178 P CA 0.666 63.870 63.100 0.174 0.000 0.768 178 P CB 0.676 32.424 31.700 0.079 0.000 0.848 179 G N 2.260 111.152 108.800 0.153 0.000 2.198 179 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 179 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 179 G C 0.425 175.392 174.900 0.111 0.000 1.025 179 G CA -0.043 45.115 45.100 0.097 0.000 0.769 179 G HN 0.834 nan 8.290 nan 0.000 0.507 180 A N -0.050 122.875 122.820 0.175 0.000 2.477 180 A HA 0.652 4.972 4.320 -0.000 0.000 0.246 180 A C 0.630 178.230 177.584 0.027 0.000 1.078 180 A CA 1.015 53.135 52.037 0.139 0.000 0.770 180 A CB 0.371 19.464 19.000 0.155 0.000 1.011 180 A HN 1.450 nan 8.150 nan 0.000 0.494 181 K N 0.630 121.091 120.400 0.101 0.000 2.546 181 K HA 0.662 4.982 4.320 -0.000 0.000 0.264 181 K C -1.885 174.819 176.600 0.175 0.000 0.937 181 K CA -0.824 55.507 56.287 0.073 0.000 0.833 181 K CB 1.846 34.367 32.500 0.035 0.000 1.378 181 K HN 0.264 nan 8.250 nan 0.000 0.432 182 V N 1.736 121.732 119.914 0.138 0.000 2.540 182 V HA 0.461 4.581 4.120 -0.000 0.000 0.302 182 V C -0.788 175.357 176.094 0.084 0.000 1.035 182 V CA -0.482 61.924 62.300 0.176 0.000 0.873 182 V CB 1.927 33.857 31.823 0.177 0.000 0.992 182 V HN 0.927 nan 8.190 nan 0.000 0.428 183 T N 4.015 118.626 114.554 0.095 0.000 2.824 183 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 183 T C -0.526 174.204 174.700 0.049 0.000 0.993 183 T CA -0.427 61.689 62.100 0.027 0.000 0.967 183 T CB 1.760 70.632 68.868 0.007 0.000 0.960 183 T HN 0.324 nan 8.240 nan 0.000 0.441 184 V N 4.758 124.685 119.914 0.021 0.000 2.328 184 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 184 V C -0.010 176.119 176.094 0.059 0.000 1.021 184 V CA -0.675 61.667 62.300 0.070 0.000 0.838 184 V CB 1.016 32.912 31.823 0.122 0.000 0.999 184 V HN 0.881 nan 8.190 nan 0.000 0.447 185 M N 6.524 126.156 119.600 0.054 0.000 2.077 185 M HA 0.511 4.991 4.480 -0.000 0.000 0.348 185 M C -0.742 175.596 176.300 0.063 0.000 1.252 185 M CA 0.137 55.456 55.300 0.031 0.000 1.096 185 M CB 0.627 33.231 32.600 0.006 0.000 1.568 185 M HN 0.453 nan 8.290 nan 0.000 0.456 186 I N 6.432 127.079 120.570 0.129 0.000 2.390 186 I HA 0.345 4.515 4.170 -0.000 0.000 0.283 186 I C -2.148 173.976 176.117 0.012 0.000 1.016 186 I CA -2.011 59.337 61.300 0.079 0.000 1.151 186 I CB 1.225 39.349 38.000 0.206 0.000 1.293 186 I HN 0.344 nan 8.210 nan 0.000 0.458 187 P HA 0.122 nan 4.420 nan 0.000 0.282 187 P C -0.605 176.625 177.300 -0.116 0.000 1.262 187 P CA 0.003 63.086 63.100 -0.028 0.000 0.773 187 P CB 0.925 32.611 31.700 -0.023 0.000 0.879 188 Y N 1.188 121.541 120.300 0.088 0.000 2.481 188 Y HA 0.094 4.644 4.550 -0.000 0.000 0.258 188 Y C 1.614 177.577 175.900 0.105 0.000 1.103 188 Y CA 0.641 58.756 58.100 0.024 0.000 1.287 188 Y CB 0.663 39.132 38.460 0.014 0.000 1.108 188 Y HN 0.441 nan 8.280 nan 0.000 0.529 189 S N -2.870 113.008 115.700 0.297 0.000 2.656 189 S HA 0.226 4.696 4.470 -0.000 0.000 0.273 189 S C 0.709 175.419 174.600 0.183 0.000 1.168 189 S CA -0.198 58.147 58.200 0.242 0.000 0.817 189 S CB 1.096 64.469 63.200 0.289 0.000 1.146 189 S HN -0.118 nan 8.310 nan 0.000 0.475 190 S N 0.060 115.848 115.700 0.148 0.000 2.400 190 S HA -0.067 4.402 4.470 -0.000 0.000 0.232 190 S C 1.492 176.165 174.600 0.121 0.000 1.025 190 S CA 2.164 60.429 58.200 0.108 0.000 0.993 190 S CB -0.869 62.386 63.200 0.092 0.000 0.808 190 S HN 1.158 nan 8.310 nan 0.000 0.478 191 T N -2.277 112.381 114.554 0.173 0.000 3.129 191 T HA 0.386 4.736 4.350 -0.000 0.000 0.267 191 T C -0.385 174.482 174.700 0.277 0.000 1.018 191 T CA -0.557 61.657 62.100 0.190 0.000 0.903 191 T CB -0.155 68.826 68.868 0.189 0.000 1.067 191 T HN 0.211 nan 8.240 nan 0.000 0.549 192 F N 1.760 121.766 119.950 0.093 0.000 2.562 192 F HA 0.602 5.129 4.527 -0.000 0.000 0.319 192 F C -1.263 174.596 175.800 0.098 0.000 1.154 192 F CA -0.468 57.573 58.000 0.069 0.000 0.931 192 F CB 2.109 41.157 39.000 0.082 0.000 1.198 192 F HN -0.077 nan 8.300 nan 0.000 0.444 193 T N 5.284 119.481 114.554 -0.595 0.000 2.812 193 T HA 0.209 4.559 4.350 -0.000 0.000 0.282 193 T C -1.781 172.576 174.700 -0.573 0.000 0.990 193 T CA -0.288 61.581 62.100 -0.384 0.000 0.960 193 T CB 0.869 69.626 68.868 -0.184 0.000 0.948 193 T HN 0.598 nan 8.240 nan 0.000 0.438 194 W N 3.817 124.865 121.300 -0.421 0.000 2.478 194 W HA 0.568 5.228 4.660 -0.000 0.000 0.318 194 W C -1.028 175.429 176.519 -0.104 0.000 1.062 194 W CA -0.736 56.447 57.345 -0.271 0.000 1.210 194 W CB 0.744 30.224 29.460 0.035 0.000 1.325 194 W HN 0.556 nan 8.180 nan 0.000 0.496 195 c N 5.768 123.986 118.600 -0.636 0.000 2.271 195 c HA 0.631 5.201 4.570 -0.000 0.000 0.323 195 c C 0.872 174.403 174.090 -0.931 0.000 1.245 195 c CA -0.716 55.280 56.329 -0.555 0.000 1.548 195 c CB -0.087 42.214 42.510 -0.348 0.000 2.214 195 c HN 0.837 nan 8.230 nan 0.000 0.477 196 G N 2.551 110.906 108.800 -0.742 0.000 2.333 196 G HA2 0.507 4.467 3.960 -0.000 0.000 0.290 196 G HA3 0.507 4.467 3.960 -0.000 0.000 0.290 196 G C -0.709 174.015 174.900 -0.293 0.000 1.150 196 G CA 0.004 44.720 45.100 -0.640 0.000 0.895 196 G HN 0.822 nan 8.290 nan 0.000 0.444 197 E N 2.677 122.718 120.200 -0.264 0.000 2.222 197 E HA 0.469 4.819 4.350 -0.000 0.000 0.267 197 E C -0.902 175.634 176.600 -0.107 0.000 0.884 197 E CA -0.773 55.538 56.400 -0.149 0.000 0.764 197 E CB 1.384 30.995 29.700 -0.148 0.000 1.169 197 E HN 0.337 nan 8.360 nan 0.000 0.413 198 L N 3.936 125.120 121.223 -0.065 0.000 2.294 198 L HA 0.531 4.870 4.340 -0.000 0.000 0.283 198 L C 0.294 177.118 176.870 -0.076 0.000 1.015 198 L CA -0.892 53.908 54.840 -0.067 0.000 0.831 198 L CB 1.648 43.680 42.059 -0.045 0.000 1.217 198 L HN 0.646 nan 8.230 nan 0.000 0.420 199 G N 2.319 111.061 108.800 -0.097 0.000 2.335 199 G HA2 0.576 4.536 3.960 -0.000 0.000 0.314 199 G HA3 0.576 4.536 3.960 -0.000 0.000 0.314 199 G C 0.012 174.801 174.900 -0.184 0.000 1.129 199 G CA -0.375 44.661 45.100 -0.107 0.000 0.912 199 G HN 0.714 nan 8.290 nan 0.000 0.443 200 A N 2.901 125.546 122.820 -0.291 0.000 2.488 200 A HA 0.587 4.907 4.320 -0.000 0.000 0.249 200 A C 0.532 177.927 177.584 -0.315 0.000 1.083 200 A CA -0.096 51.604 52.037 -0.562 0.000 0.768 200 A CB -0.131 18.227 19.000 -1.070 0.000 1.017 200 A HN 1.152 nan 8.150 nan 0.000 0.496 201 I N -0.183 120.220 120.570 -0.279 0.000 3.108 201 I HA 0.646 4.815 4.170 -0.000 0.000 0.312 201 I C 0.300 176.450 176.117 0.055 0.000 1.095 201 I CA -0.923 60.338 61.300 -0.065 0.000 1.000 201 I CB 1.734 39.705 38.000 -0.049 0.000 1.229 201 I HN 0.519 nan 8.210 nan 0.000 0.454 202 S N 1.640 117.410 115.700 0.115 0.000 2.642 202 S HA -0.091 4.379 4.470 -0.000 0.000 0.308 202 S C 1.235 175.924 174.600 0.147 0.000 1.255 202 S CA 0.615 58.910 58.200 0.159 0.000 1.057 202 S CB 0.071 63.320 63.200 0.081 0.000 0.785 202 S HN 0.893 nan 8.310 nan 0.000 0.500 203 E N 2.910 123.231 120.200 0.201 0.000 2.463 203 E HA -0.177 4.173 4.350 -0.000 0.000 0.201 203 E C 0.795 177.448 176.600 0.088 0.000 1.045 203 E CA 1.340 57.837 56.400 0.162 0.000 0.872 203 E CB -0.158 29.645 29.700 0.172 0.000 0.797 203 E HN 0.908 nan 8.360 nan 0.000 0.538 204 E N 0.769 121.009 120.200 0.066 0.000 2.474 204 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 204 E C -0.054 176.564 176.600 0.030 0.000 1.039 204 E CA -0.221 56.203 56.400 0.040 0.000 0.881 204 E CB 0.675 30.393 29.700 0.030 0.000 0.970 204 E HN 0.031 nan 8.360 nan 0.000 0.486 205 S N 1.009 116.728 115.700 0.031 0.000 2.646 205 S HA 0.541 5.011 4.470 -0.000 0.000 0.276 205 S C 0.023 174.631 174.600 0.012 0.000 1.222 205 S CA -0.768 57.441 58.200 0.016 0.000 1.014 205 S CB 1.483 64.688 63.200 0.008 0.000 0.991 205 S HN 0.288 nan 8.310 nan 0.000 0.533 206 A N 2.337 125.161 122.820 0.006 0.000 2.302 206 A HA 0.647 4.967 4.320 -0.000 0.000 0.285 206 A C -2.560 175.023 177.584 -0.001 0.000 1.105 206 A CA -1.643 50.397 52.037 0.006 0.000 0.816 206 A CB -0.591 18.413 19.000 0.006 0.000 1.067 206 A HN 0.512 nan 8.150 nan 0.000 0.489 207 P HA 0.100 nan 4.420 nan 0.000 0.265 207 P C -0.848 176.447 177.300 -0.010 0.000 1.187 207 P CA 0.409 63.503 63.100 -0.010 0.000 0.766 207 P CB 0.287 31.985 31.700 -0.004 0.000 0.820 208 Q N 3.409 123.199 119.800 -0.017 0.000 2.721 208 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 208 Q C -2.168 173.823 176.000 -0.015 0.000 1.070 208 Q CA -1.843 53.952 55.803 -0.013 0.000 0.910 208 Q CB 0.938 29.668 28.738 -0.014 0.000 1.163 208 Q HN 0.405 nan 8.270 nan 0.000 0.501 209 P HA -0.020 nan 4.420 nan 0.000 0.274 209 P C -0.130 177.163 177.300 -0.012 0.000 1.237 209 P CA -0.009 63.085 63.100 -0.010 0.000 0.793 209 P CB 1.215 32.915 31.700 -0.000 0.000 0.977 210 S N 1.620 117.310 115.700 -0.017 0.000 2.632 210 S HA 0.209 4.679 4.470 -0.000 0.000 0.267 210 S C 0.355 174.940 174.600 -0.024 0.000 1.276 210 S CA -0.780 57.406 58.200 -0.023 0.000 0.998 210 S CB 0.185 63.367 63.200 -0.030 0.000 0.953 210 S HN 0.397 nan 8.310 nan 0.000 0.547 211 L N 2.674 123.874 121.223 -0.039 0.000 2.415 211 L HA 0.416 4.756 4.340 -0.000 0.000 0.269 211 L C -0.700 176.093 176.870 -0.128 0.000 1.244 211 L CA 0.489 55.298 54.840 -0.052 0.000 1.113 211 L CB -1.120 40.913 42.059 -0.043 0.000 1.352 211 L HN 0.695 nan 8.230 nan 0.000 0.433 212 S N 3.321 118.970 115.700 -0.085 0.000 2.557 212 S HA 0.935 5.404 4.470 -0.000 0.000 0.291 212 S C -0.417 174.161 174.600 -0.037 0.000 1.116 212 S CA -0.381 57.752 58.200 -0.112 0.000 0.992 212 S CB 1.766 64.949 63.200 -0.027 0.000 1.028 212 S HN 0.797 nan 8.310 nan 0.000 0.484 213 A N 2.480 125.289 122.820 -0.019 0.000 2.469 213 A HA 0.875 5.195 4.320 -0.000 0.000 0.299 213 A C -0.738 176.902 177.584 0.093 0.000 1.098 213 A CA -0.877 51.221 52.037 0.101 0.000 0.737 213 A CB 1.461 20.610 19.000 0.248 0.000 1.312 213 A HN 0.746 nan 8.150 nan 0.000 0.414 214 R N 0.726 121.266 120.500 0.067 0.000 2.409 214 R HA 0.562 4.902 4.340 -0.000 0.000 0.313 214 R C -1.087 175.215 176.300 0.004 0.000 0.953 214 R CA 0.034 56.151 56.100 0.029 0.000 0.849 214 R CB 1.426 31.742 30.300 0.026 0.000 1.171 214 R HN 0.716 nan 8.270 nan 0.000 0.458 215 S N 5.519 121.198 115.700 -0.035 0.000 2.596 215 S HA 0.495 4.965 4.470 -0.000 0.000 0.318 215 S C -2.501 172.008 174.600 -0.153 0.000 1.097 215 S CA -1.666 56.492 58.200 -0.070 0.000 1.080 215 S CB 1.446 64.612 63.200 -0.057 0.000 0.991 215 S HN 0.501 nan 8.310 nan 0.000 0.471 216 P HA 0.171 nan 4.420 nan 0.000 0.256 216 P C 1.085 178.293 177.300 -0.154 0.000 1.689 216 P CA -0.324 62.643 63.100 -0.221 0.000 1.124 216 P CB 0.701 32.279 31.700 -0.202 0.000 1.766 217 V N 2.428 122.230 119.914 -0.187 0.000 2.252 217 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 217 V C 1.723 177.794 176.094 -0.038 0.000 1.056 217 V CA 2.059 64.294 62.300 -0.108 0.000 1.022 217 V CB -1.055 30.687 31.823 -0.135 0.000 0.641 217 V HN 0.504 nan 8.190 nan 0.000 0.445 218 c N 1.467 120.054 118.600 -0.021 0.000 2.554 218 c HA 0.233 4.803 4.570 -0.000 0.000 0.434 218 c C 0.912 175.112 174.090 0.182 0.000 1.316 218 c CA -1.258 55.103 56.329 0.054 0.000 1.671 218 c CB -2.407 40.208 42.510 0.175 0.000 2.172 218 c HN 0.395 nan 8.230 nan 0.000 0.601 219 K N 2.565 123.031 120.400 0.109 0.000 2.491 219 K HA -0.049 4.271 4.320 -0.000 0.000 0.279 219 K C 0.520 177.160 176.600 0.067 0.000 1.026 219 K CA 0.586 56.899 56.287 0.043 0.000 1.070 219 K CB 0.074 32.582 32.500 0.014 0.000 0.887 219 K HN 0.501 nan 8.250 nan 0.000 0.481 220 N N 1.979 120.676 118.700 -0.006 0.000 2.643 220 N HA -0.139 4.600 4.740 -0.000 0.000 0.267 220 N C 0.010 175.489 175.510 -0.052 0.000 1.158 220 N CA 0.761 53.777 53.050 -0.057 0.000 0.684 220 N CB -0.707 37.718 38.487 -0.102 0.000 0.879 220 N HN 0.741 nan 8.380 nan 0.000 0.553 221 S N -1.002 114.654 115.700 -0.073 0.000 2.711 221 S HA 0.093 4.563 4.470 -0.000 0.000 0.237 221 S C 1.633 176.072 174.600 -0.268 0.000 0.971 221 S CA 0.601 58.666 58.200 -0.225 0.000 0.964 221 S CB 0.264 63.066 63.200 -0.662 0.000 0.775 221 S HN 0.574 nan 8.310 nan 0.000 0.540 222 A N 2.025 124.746 122.820 -0.164 0.000 2.014 222 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 222 A C 2.140 179.662 177.584 -0.104 0.000 1.188 222 A CA 0.392 52.359 52.037 -0.116 0.000 0.731 222 A CB -0.409 18.537 19.000 -0.090 0.000 0.858 222 A HN 0.493 nan 8.150 nan 0.000 0.464 223 R N -1.263 119.073 120.500 -0.274 0.000 2.152 223 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 223 R C 0.699 176.812 176.300 -0.312 0.000 1.117 223 R CA 1.626 57.474 56.100 -0.421 0.000 0.981 223 R CB -0.263 29.576 30.300 -0.769 0.000 0.870 223 R HN 0.595 nan 8.270 nan 0.000 0.451 224 Y N -0.183 120.113 120.300 -0.006 0.000 2.457 224 Y HA 0.099 4.649 4.550 -0.000 0.000 0.263 224 Y C 2.255 178.304 175.900 0.247 0.000 1.164 224 Y CA 0.422 58.508 58.100 -0.023 0.000 1.274 224 Y CB 0.323 38.656 38.460 -0.210 0.000 1.097 224 Y HN 0.146 nan 8.280 nan 0.000 0.523 225 S N -0.717 115.142 115.700 0.265 0.000 2.440 225 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 225 S C 0.973 175.710 174.600 0.228 0.000 1.010 225 S CA 1.029 59.362 58.200 0.222 0.000 0.972 225 S CB -0.841 62.428 63.200 0.115 0.000 0.774 225 S HN 0.394 nan 8.310 nan 0.000 0.501 226 T N -1.742 112.976 114.554 0.273 0.000 2.883 226 T HA 0.567 4.917 4.350 -0.000 0.000 0.301 226 T C 0.555 175.342 174.700 0.145 0.000 1.158 226 T CA -0.217 61.983 62.100 0.167 0.000 1.007 226 T CB 1.580 70.492 68.868 0.073 0.000 1.186 226 T HN 0.127 nan 8.240 nan 0.000 0.499 227 S N 0.028 115.710 115.700 -0.031 0.000 2.603 227 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 227 S C 1.641 176.127 174.600 -0.191 0.000 0.972 227 S CA 0.376 58.455 58.200 -0.201 0.000 0.935 227 S CB -0.568 62.520 63.200 -0.186 0.000 0.769 227 S HN 0.829 nan 8.310 nan 0.000 0.536 228 K N 0.610 120.909 120.400 -0.169 0.000 2.228 228 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 228 K C 0.337 176.573 176.600 -0.606 0.000 1.045 228 K CA 1.505 57.551 56.287 -0.401 0.000 0.931 228 K CB -0.199 31.988 32.500 -0.522 0.000 0.727 228 K HN 0.537 nan 8.250 nan 0.000 0.458 229 F N -1.618 118.331 119.950 -0.002 0.000 2.767 229 F HA 0.139 4.665 4.527 -0.000 0.000 0.323 229 F C 1.843 177.652 175.800 0.016 0.000 1.091 229 F CA -0.657 57.361 58.000 0.029 0.000 1.192 229 F CB -0.097 38.949 39.000 0.077 0.000 1.056 229 F HN -0.011 nan 8.300 nan 0.000 0.571 230 C N 0.666 119.950 119.300 -0.028 0.000 2.347 230 C HA -0.329 4.131 4.460 -0.000 0.000 0.270 230 C C 2.879 177.867 174.990 -0.005 0.000 1.145 230 C CA 2.106 61.011 59.018 -0.188 0.000 1.802 230 C CB -0.991 26.512 27.740 -0.394 0.000 2.084 230 C HN 0.597 nan 8.230 nan 0.000 0.446 231 E N 0.320 120.512 120.200 -0.013 0.000 2.049 231 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 231 E C 1.969 178.604 176.600 0.058 0.000 1.007 231 E CA 2.204 58.612 56.400 0.013 0.000 0.809 231 E CB -0.002 29.695 29.700 -0.005 0.000 0.749 231 E HN 0.544 nan 8.360 nan 0.000 0.450 232 V N 1.439 121.411 119.914 0.097 0.000 2.453 232 V HA -0.173 3.946 4.120 -0.000 0.000 0.247 232 V C 1.410 177.574 176.094 0.116 0.000 1.048 232 V CA 1.821 64.186 62.300 0.107 0.000 1.049 232 V CB -0.371 31.537 31.823 0.141 0.000 0.672 232 V HN 0.219 nan 8.190 nan 0.000 0.457 233 D N 0.566 121.066 120.400 0.166 0.000 2.336 233 D HA 0.162 4.802 4.640 -0.000 0.000 0.229 233 D C 1.723 178.126 176.300 0.171 0.000 1.061 233 D CA 0.982 55.095 54.000 0.188 0.000 0.875 233 D CB 0.065 41.051 40.800 0.309 0.000 0.904 233 D HN 0.538 nan 8.370 nan 0.000 0.525 234 G N 0.847 109.720 108.800 0.122 0.000 2.249 234 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 234 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 234 G C 0.366 175.329 174.900 0.106 0.000 1.036 234 G CA 0.071 45.227 45.100 0.094 0.000 0.824 234 G HN 0.425 nan 8.290 nan 0.000 0.504 235 c N 1.787 120.454 118.600 0.111 0.000 2.717 235 c HA 0.706 5.276 4.570 -0.000 0.000 0.306 235 c C 0.863 174.941 174.090 -0.019 0.000 1.225 235 c CA -0.135 56.251 56.329 0.096 0.000 1.658 235 c CB -1.077 41.570 42.510 0.227 0.000 1.714 235 c HN 0.873 nan 8.230 nan 0.000 0.463 236 T N -2.145 112.410 114.554 0.003 0.000 2.916 236 T HA 0.653 5.003 4.350 -0.000 0.000 0.292 236 T C 1.027 175.731 174.700 0.008 0.000 1.064 236 T CA 0.081 62.168 62.100 -0.022 0.000 1.011 236 T CB 1.642 70.497 68.868 -0.021 0.000 1.152 236 T HN 0.281 nan 8.240 nan 0.000 0.510 237 A N 0.593 123.414 122.820 0.002 0.000 2.024 237 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 237 A C 2.103 179.692 177.584 0.008 0.000 1.164 237 A CA 1.429 53.474 52.037 0.013 0.000 0.643 237 A CB -0.814 18.188 19.000 0.004 0.000 0.806 237 A HN 0.863 nan 8.150 nan 0.000 0.451 238 E N 0.031 120.233 120.200 0.005 0.000 2.028 238 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 238 E C 2.144 178.752 176.600 0.014 0.000 0.988 238 E CA 1.866 58.270 56.400 0.006 0.000 0.799 238 E CB -1.438 28.264 29.700 0.004 0.000 0.755 238 E HN 0.781 nan 8.360 nan 0.000 0.447 239 T N -2.102 112.465 114.554 0.021 0.000 3.113 239 T HA 0.171 4.521 4.350 -0.000 0.000 0.263 239 T C 1.528 176.250 174.700 0.036 0.000 1.143 239 T CA 0.897 63.016 62.100 0.031 0.000 1.090 239 T CB -0.257 68.637 68.868 0.044 0.000 0.922 239 T HN 0.348 nan 8.240 nan 0.000 0.521 240 G N 1.744 110.563 108.800 0.031 0.000 2.155 240 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.257 240 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.257 240 G C 0.617 175.551 174.900 0.057 0.000 0.983 240 G CA 0.131 45.248 45.100 0.028 0.000 0.676 240 G HN 0.620 nan 8.290 nan 0.000 0.528 241 M N -1.494 118.157 119.600 0.084 0.000 2.620 241 M HA -0.141 4.339 4.480 -0.000 0.000 0.208 241 M C -0.050 176.325 176.300 0.125 0.000 0.468 241 M CA 1.439 56.822 55.300 0.139 0.000 0.603 241 M CB -2.402 30.338 32.600 0.233 0.000 2.246 241 M HN 0.683 nan 8.290 nan 0.000 0.753 242 E N 0.606 120.862 120.200 0.092 0.000 2.346 242 E HA 0.328 4.677 4.350 -0.000 0.000 0.239 242 E C 0.209 176.853 176.600 0.074 0.000 0.943 242 E CA -0.356 56.091 56.400 0.078 0.000 0.751 242 E CB 1.389 31.124 29.700 0.058 0.000 1.241 242 E HN 0.207 nan 8.360 nan 0.000 0.423 243 K N 4.834 125.285 120.400 0.086 0.000 2.459 243 K HA 0.220 4.540 4.320 -0.000 0.000 0.218 243 K C -0.319 176.316 176.600 0.058 0.000 1.067 243 K CA -0.552 55.781 56.287 0.077 0.000 1.045 243 K CB 0.300 32.862 32.500 0.104 0.000 1.623 243 K HN 0.294 nan 8.250 nan 0.000 0.509 244 M N 1.865 121.489 119.600 0.040 0.000 2.243 244 M HA 0.131 4.611 4.480 -0.000 0.000 0.341 244 M C 0.208 176.514 176.300 0.010 0.000 1.130 244 M CA 0.040 55.353 55.300 0.022 0.000 1.162 244 M CB 0.778 33.385 32.600 0.012 0.000 1.497 244 M HN 0.470 nan 8.290 nan 0.000 0.456 245 S N 1.935 117.631 115.700 -0.006 0.000 2.549 245 S HA 0.694 5.164 4.470 -0.000 0.000 0.280 245 S C -0.901 173.670 174.600 -0.048 0.000 1.109 245 S CA -1.090 57.099 58.200 -0.018 0.000 0.905 245 S CB 2.007 65.199 63.200 -0.012 0.000 1.081 245 S HN 0.572 nan 8.310 nan 0.000 0.477 246 L N 2.778 123.971 121.223 -0.050 0.000 2.360 246 L HA 0.423 4.763 4.340 -0.000 0.000 0.276 246 L C 0.461 177.254 176.870 -0.128 0.000 1.121 246 L CA -0.136 54.657 54.840 -0.079 0.000 0.845 246 L CB -0.053 41.980 42.059 -0.043 0.000 1.143 246 L HN 0.931 nan 8.230 nan 0.000 0.452 247 L N 2.210 123.285 121.223 -0.247 0.000 2.130 247 L HA 0.090 4.429 4.340 -0.000 0.000 0.200 247 L C 0.842 177.481 176.870 -0.384 0.000 1.075 247 L CA 0.203 54.783 54.840 -0.433 0.000 0.768 247 L CB -0.432 41.100 42.059 -0.879 0.000 0.933 247 L HN 0.606 nan 8.230 nan 0.000 0.451 248 T N 2.990 117.340 114.554 -0.341 0.000 2.891 248 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 248 T C -1.956 172.771 174.700 0.046 0.000 1.025 248 T CA -0.697 61.385 62.100 -0.031 0.000 1.149 248 T CB 0.228 69.107 68.868 0.017 0.000 1.007 248 T HN 0.143 nan 8.240 nan 0.000 0.528 249 P HA 0.125 nan 4.420 nan 0.000 0.293 249 P C 0.902 178.295 177.300 0.155 0.000 1.298 249 P CA -0.599 62.577 63.100 0.126 0.000 0.757 249 P CB 0.562 32.336 31.700 0.124 0.000 1.262 250 F N 1.025 120.992 119.950 0.029 0.000 1.999 250 F HA 0.109 4.636 4.527 -0.000 0.000 0.293 250 F C 2.120 177.936 175.800 0.026 0.000 1.173 250 F CA 2.003 60.016 58.000 0.022 0.000 1.162 250 F CB -1.649 37.361 39.000 0.018 0.000 0.981 250 F HN 0.336 nan 8.300 nan 0.000 0.479 251 G N 0.720 109.031 108.800 -0.816 0.000 3.229 251 G HA2 0.277 4.237 3.960 -0.000 0.000 0.214 251 G HA3 0.277 4.237 3.960 -0.000 0.000 0.214 251 G C 0.622 175.333 174.900 -0.314 0.000 1.256 251 G CA 0.263 44.878 45.100 -0.809 0.000 1.042 251 G HN 0.711 nan 8.290 nan 0.000 0.497 252 G N 0.014 108.712 108.800 -0.169 0.000 2.504 252 G HA2 0.524 4.484 3.960 -0.000 0.000 0.288 252 G HA3 0.524 4.484 3.960 -0.000 0.000 0.288 252 G C -2.060 172.813 174.900 -0.044 0.000 1.182 252 G CA -1.071 43.997 45.100 -0.053 0.000 0.894 252 G HN 0.109 nan 8.290 nan 0.000 0.521 253 P HA 0.020 nan 4.420 nan 0.000 0.271 253 P C -1.400 175.901 177.300 0.003 0.000 1.228 253 P CA -0.682 62.414 63.100 -0.006 0.000 0.797 253 P CB 0.421 32.128 31.700 0.010 0.000 0.914 254 P HA -0.146 nan 4.420 nan 0.000 0.215 254 P C -0.107 177.199 177.300 0.010 0.000 1.157 254 P CA 1.381 64.485 63.100 0.007 0.000 0.868 254 P CB -0.047 31.657 31.700 0.006 0.000 0.788 255 Q N 0.953 120.760 119.800 0.011 0.000 2.269 255 Q HA 0.063 4.403 4.340 -0.000 0.000 0.300 255 Q C 0.139 176.150 176.000 0.019 0.000 1.070 255 Q CA 1.066 56.872 55.803 0.005 0.000 0.957 255 Q CB -0.295 28.445 28.738 0.004 0.000 1.131 255 Q HN 0.367 nan 8.270 nan 0.000 0.377 256 Q N 0.899 120.698 119.800 -0.003 0.000 2.333 256 Q HA 0.751 5.091 4.340 -0.000 0.000 0.267 256 Q C -1.093 174.883 176.000 -0.042 0.000 1.012 256 Q CA -0.837 54.959 55.803 -0.012 0.000 0.824 256 Q CB 2.048 30.777 28.738 -0.015 0.000 1.290 256 Q HN 0.700 nan 8.270 nan 0.000 0.449 257 A N 2.801 125.568 122.820 -0.087 0.000 2.320 257 A HA 0.778 5.098 4.320 -0.000 0.000 0.334 257 A C -0.864 176.612 177.584 -0.181 0.000 1.147 257 A CA -0.571 51.386 52.037 -0.134 0.000 0.820 257 A CB 1.066 19.961 19.000 -0.175 0.000 1.218 257 A HN 0.670 nan 8.150 nan 0.000 0.482 258 K N 0.898 121.221 120.400 -0.130 0.000 2.498 258 K HA 0.536 4.855 4.320 -0.000 0.000 0.254 258 K C -0.994 175.563 176.600 -0.072 0.000 0.933 258 K CA -0.379 55.845 56.287 -0.105 0.000 0.806 258 K CB 2.363 34.828 32.500 -0.060 0.000 1.301 258 K HN 0.885 nan 8.250 nan 0.000 0.432 259 M N 0.175 119.738 119.600 -0.061 0.000 2.537 259 M HA 0.510 4.990 4.480 -0.000 0.000 0.324 259 M C -0.638 175.673 176.300 0.018 0.000 1.187 259 M CA -0.660 54.629 55.300 -0.017 0.000 0.993 259 M CB 1.524 34.102 32.600 -0.037 0.000 1.666 259 M HN 0.298 nan 8.290 nan 0.000 0.461 260 N N 0.605 119.341 118.700 0.059 0.000 2.392 260 N HA 0.365 5.104 4.740 -0.000 0.000 0.283 260 N C -0.351 175.213 175.510 0.090 0.000 1.003 260 N CA -0.215 52.877 53.050 0.071 0.000 0.892 260 N CB 1.988 40.519 38.487 0.073 0.000 1.193 260 N HN 0.815 nan 8.380 nan 0.000 0.487 261 T N 1.465 116.062 114.554 0.073 0.000 3.009 261 T HA -0.010 4.339 4.350 -0.000 0.000 0.258 261 T C 1.847 176.546 174.700 -0.002 0.000 1.063 261 T CA 0.519 62.643 62.100 0.041 0.000 1.139 261 T CB -0.134 68.777 68.868 0.072 0.000 0.890 261 T HN 0.676 nan 8.240 nan 0.000 0.471 262 c N 1.917 120.578 118.600 0.101 0.000 2.403 262 c HA -0.054 4.516 4.570 -0.000 0.000 0.279 262 c C -0.153 174.025 174.090 0.147 0.000 1.269 262 c CA 0.483 56.926 56.329 0.190 0.000 1.774 262 c CB -1.639 41.017 42.510 0.243 0.000 1.993 262 c HN 0.451 nan 8.230 nan 0.000 0.496 263 P HA -0.078 nan 4.420 nan 0.000 0.220 263 P C 1.326 178.556 177.300 -0.117 0.000 1.144 263 P CA 1.293 64.414 63.100 0.035 0.000 0.800 263 P CB -0.373 31.224 31.700 -0.172 0.000 0.772 264 c N -2.828 115.605 118.600 -0.277 0.000 2.411 264 c HA -0.163 4.407 4.570 -0.000 0.000 0.279 264 c C 2.337 176.212 174.090 -0.359 0.000 1.288 264 c CA 0.721 56.742 56.329 -0.513 0.000 1.764 264 c CB -1.976 39.823 42.510 -1.184 0.000 1.974 264 c HN 0.232 nan 8.230 nan 0.000 0.498 265 Y N -0.807 119.417 120.300 -0.126 0.000 2.163 265 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 265 Y C 2.257 178.062 175.900 -0.159 0.000 1.136 265 Y CA 1.579 59.640 58.100 -0.065 0.000 1.147 265 Y CB -0.990 37.362 38.460 -0.179 0.000 0.987 265 Y HN 0.353 nan 8.280 nan 0.000 0.509 266 Y N 0.069 120.428 120.300 0.098 0.000 2.651 266 Y HA -0.148 4.401 4.550 -0.000 0.000 0.296 266 Y C 2.253 178.108 175.900 -0.075 0.000 1.150 266 Y CA 1.183 59.288 58.100 0.009 0.000 1.348 266 Y CB -0.269 38.169 38.460 -0.036 0.000 0.983 266 Y HN 0.099 nan 8.280 nan 0.000 0.555 267 K N -1.763 118.588 120.400 -0.081 0.000 2.313 267 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 267 K C 0.643 177.075 176.600 -0.280 0.000 1.061 267 K CA 0.691 56.803 56.287 -0.292 0.000 0.980 267 K CB 0.163 32.293 32.500 -0.617 0.000 0.888 267 K HN 0.163 nan 8.250 nan 0.000 0.502 268 Y N 0.085 120.437 120.300 0.087 0.000 2.697 268 Y HA 0.244 4.794 4.550 -0.000 0.000 0.268 268 Y C 0.843 176.822 175.900 0.132 0.000 1.092 268 Y CA -0.304 57.862 58.100 0.111 0.000 1.304 268 Y CB -0.533 38.006 38.460 0.133 0.000 1.446 268 Y HN -0.175 nan 8.280 nan 0.000 0.491 269 S N 1.594 117.507 115.700 0.353 0.000 3.545 269 S HA -0.046 4.424 4.470 -0.000 0.000 0.421 269 S C 1.355 176.054 174.600 0.164 0.000 1.160 269 S CA 0.352 58.718 58.200 0.276 0.000 1.002 269 S CB 0.195 63.551 63.200 0.259 0.000 0.703 269 S HN 0.309 nan 8.310 nan 0.000 0.505 270 V N 3.307 123.303 119.914 0.137 0.000 3.052 270 V HA 0.196 4.316 4.120 -0.000 0.000 0.254 270 V C 1.003 177.131 176.094 0.057 0.000 1.100 270 V CA 0.581 62.936 62.300 0.091 0.000 1.112 270 V CB -0.631 31.239 31.823 0.079 0.000 0.738 270 V HN 0.665 nan 8.190 nan 0.000 0.469 271 S N 1.968 117.696 115.700 0.046 0.000 2.580 271 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 271 S C -2.215 172.382 174.600 -0.005 0.000 1.329 271 S CA -0.482 57.723 58.200 0.009 0.000 1.036 271 S CB 0.765 63.956 63.200 -0.015 0.000 0.919 271 S HN 0.336 nan 8.310 nan 0.000 0.515 272 P HA 0.174 nan 4.420 nan 0.000 0.266 272 P C -0.998 176.278 177.300 -0.040 0.000 1.193 272 P CA 0.267 63.361 63.100 -0.010 0.000 0.770 272 P CB 0.341 32.035 31.700 -0.010 0.000 0.836 273 L N 3.012 124.221 121.223 -0.022 0.000 2.393 273 L HA 0.492 4.832 4.340 -0.000 0.000 0.260 273 L C -2.201 174.692 176.870 0.038 0.000 1.002 273 L CA -2.350 52.453 54.840 -0.060 0.000 0.818 273 L CB 1.535 43.479 42.059 -0.192 0.000 1.369 273 L HN 0.210 nan 8.230 nan 0.000 0.412 274 P HA 0.134 nan 4.420 nan 0.000 0.264 274 P C -0.817 176.580 177.300 0.161 0.000 1.183 274 P CA -0.053 63.095 63.100 0.079 0.000 0.763 274 P CB 0.581 32.318 31.700 0.062 0.000 0.807 275 A N 3.922 126.789 122.820 0.079 0.000 2.327 275 A HA 0.728 5.048 4.320 -0.000 0.000 0.283 275 A C -0.178 177.394 177.584 -0.019 0.000 1.127 275 A CA -0.247 51.815 52.037 0.041 0.000 0.810 275 A CB 0.221 19.230 19.000 0.015 0.000 1.066 275 A HN 0.538 nan 8.150 nan 0.000 0.492 276 M N 0.799 120.343 119.600 -0.092 0.000 2.569 276 M HA 0.199 4.679 4.480 -0.000 0.000 0.279 276 M C 0.131 176.323 176.300 -0.180 0.000 1.253 276 M CA -0.529 54.679 55.300 -0.154 0.000 0.867 276 M CB 2.233 34.710 32.600 -0.204 0.000 1.727 276 M HN 0.868 nan 8.290 nan 0.000 0.467 277 D N 0.260 120.542 120.400 -0.198 0.000 2.149 277 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 277 D C 0.046 176.295 176.300 -0.084 0.000 0.972 277 D CA 1.654 55.579 54.000 -0.126 0.000 0.835 277 D CB 0.475 41.231 40.800 -0.073 0.000 0.966 277 D HN 0.609 nan 8.370 nan 0.000 0.476 278 H N -2.574 116.429 119.070 -0.111 0.000 3.014 278 H HA 0.464 5.019 4.556 -0.000 0.000 0.337 278 H C -1.328 173.915 175.328 -0.142 0.000 1.320 278 H CA -1.110 54.863 56.048 -0.125 0.000 1.128 278 H CB 0.381 30.090 29.762 -0.088 0.000 1.862 278 H HN -0.053 nan 8.280 nan 0.000 0.536 279 L N 1.521 122.778 121.223 0.057 0.000 2.354 279 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 279 L C -0.292 176.622 176.870 0.075 0.000 1.008 279 L CA -1.085 53.757 54.840 0.004 0.000 0.819 279 L CB 2.663 44.643 42.059 -0.131 0.000 1.339 279 L HN 0.486 nan 8.230 nan 0.000 0.420 280 I N 2.841 123.455 120.570 0.073 0.000 2.337 280 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 280 I C 1.023 177.159 176.117 0.033 0.000 1.041 280 I CA -0.284 61.043 61.300 0.046 0.000 1.199 280 I CB 1.287 39.319 38.000 0.053 0.000 1.370 280 I HN 0.623 nan 8.210 nan 0.000 0.470 281 L N 5.666 126.903 121.223 0.023 0.000 2.083 281 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 281 L C 1.019 177.939 176.870 0.083 0.000 1.083 281 L CA 0.808 55.690 54.840 0.069 0.000 0.752 281 L CB -0.303 41.810 42.059 0.090 0.000 0.899 281 L HN 0.754 nan 8.230 nan 0.000 0.433 282 A N -0.460 122.383 122.820 0.039 0.000 2.544 282 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 282 A C -1.954 175.624 177.584 -0.011 0.000 1.055 282 A CA -0.555 51.491 52.037 0.015 0.000 0.651 282 A CB 1.090 20.100 19.000 0.018 0.000 1.296 282 A HN 0.185 nan 8.150 nan 0.000 0.431 283 D N -1.080 119.303 120.400 -0.028 0.000 2.596 283 D HA 0.639 5.279 4.640 -0.000 0.000 0.234 283 D C -1.231 175.035 176.300 -0.056 0.000 1.181 283 D CA -0.473 53.501 54.000 -0.044 0.000 0.856 283 D CB 1.550 42.326 40.800 -0.041 0.000 1.498 283 D HN 0.882 nan 8.370 nan 0.000 0.446 284 L N 0.888 122.065 121.223 -0.077 0.000 2.381 284 L HA 0.859 5.199 4.340 -0.000 0.000 0.274 284 L C -1.396 175.408 176.870 -0.110 0.000 0.988 284 L CA -0.550 54.239 54.840 -0.086 0.000 0.824 284 L CB 1.537 43.535 42.059 -0.101 0.000 1.263 284 L HN 0.826 nan 8.230 nan 0.000 0.410 285 A N 2.962 125.732 122.820 -0.084 0.000 2.337 285 A HA 0.781 5.101 4.320 -0.000 0.000 0.329 285 A C 0.693 178.231 177.584 -0.076 0.000 1.146 285 A CA 0.196 52.184 52.037 -0.081 0.000 0.800 285 A CB 1.180 20.150 19.000 -0.050 0.000 1.220 285 A HN 1.835 nan 8.150 nan 0.000 0.472 286 G N 0.478 109.229 108.800 -0.082 0.000 2.175 286 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.182 286 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.182 286 G C 0.715 175.568 174.900 -0.079 0.000 1.003 286 G CA 0.130 45.197 45.100 -0.056 0.000 0.666 286 G HN 0.742 nan 8.290 nan 0.000 0.506 287 L N 0.585 121.694 121.223 -0.190 0.000 2.263 287 L HA -0.085 4.255 4.340 -0.000 0.000 0.216 287 L C 2.225 179.138 176.870 0.072 0.000 1.111 287 L CA 1.675 56.310 54.840 -0.341 0.000 0.773 287 L CB -0.327 41.245 42.059 -0.812 0.000 0.906 287 L HN 0.203 nan 8.230 nan 0.000 0.439 288 D N -0.652 119.804 120.400 0.094 0.000 2.269 288 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 288 D C 2.209 178.602 176.300 0.154 0.000 0.963 288 D CA 1.593 55.698 54.000 0.174 0.000 0.864 288 D CB 0.132 40.989 40.800 0.096 0.000 0.936 288 D HN 0.438 nan 8.370 nan 0.000 0.505 289 S N -0.469 115.297 115.700 0.111 0.000 2.517 289 S HA 0.082 4.551 4.470 -0.000 0.000 0.214 289 S C 0.846 175.514 174.600 0.113 0.000 0.991 289 S CA -0.411 57.842 58.200 0.088 0.000 0.906 289 S CB 0.194 63.424 63.200 0.049 0.000 0.789 289 S HN -0.082 nan 8.310 nan 0.000 0.513 290 L N 2.976 124.305 121.223 0.175 0.000 2.467 290 L HA 0.312 4.652 4.340 -0.000 0.000 0.270 290 L C 1.644 178.651 176.870 0.227 0.000 1.205 290 L CA 0.984 55.950 54.840 0.210 0.000 0.828 290 L CB 0.696 42.913 42.059 0.263 0.000 1.101 290 L HN 0.481 nan 8.230 nan 0.000 0.479 291 T N -4.336 110.308 114.554 0.149 0.000 2.986 291 T HA 0.225 4.575 4.350 -0.000 0.000 0.264 291 T C 0.388 175.117 174.700 0.047 0.000 0.964 291 T CA 0.316 62.456 62.100 0.068 0.000 0.895 291 T CB 0.106 68.993 68.868 0.032 0.000 1.163 291 T HN 0.532 nan 8.240 nan 0.000 0.517 292 S N 2.059 117.823 115.700 0.107 0.000 2.607 292 S HA 0.760 5.229 4.470 -0.000 0.000 0.303 292 S C -3.102 171.594 174.600 0.160 0.000 1.086 292 S CA -1.664 56.591 58.200 0.091 0.000 0.995 292 S CB 1.757 65.011 63.200 0.091 0.000 1.084 292 S HN 0.134 nan 8.310 nan 0.000 0.507 293 P HA 0.152 nan 4.420 nan 0.000 0.268 293 P C -0.760 176.575 177.300 0.057 0.000 1.208 293 P CA -0.288 62.854 63.100 0.070 0.000 0.777 293 P CB 0.382 32.000 31.700 -0.137 0.000 0.875 294 V N 3.047 122.975 119.914 0.022 0.000 2.472 294 V HA 0.260 4.379 4.120 -0.000 0.000 0.290 294 V C -0.319 175.695 176.094 -0.132 0.000 1.037 294 V CA -0.255 62.036 62.300 -0.015 0.000 0.908 294 V CB 0.572 32.347 31.823 -0.079 0.000 0.985 294 V HN 0.411 nan 8.190 nan 0.000 0.454 295 Y N 2.622 122.970 120.300 0.079 0.000 2.393 295 Y HA 0.677 5.226 4.550 -0.000 0.000 0.341 295 Y C -0.110 175.770 175.900 -0.033 0.000 0.988 295 Y CA -0.716 57.409 58.100 0.042 0.000 1.078 295 Y CB 2.251 40.794 38.460 0.137 0.000 1.203 295 Y HN 0.325 nan 8.280 nan 0.000 0.453 296 V N 5.380 125.336 119.914 0.070 0.000 2.525 296 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 296 V C -0.591 175.452 176.094 -0.085 0.000 1.034 296 V CA -0.863 61.434 62.300 -0.006 0.000 0.863 296 V CB 1.667 33.486 31.823 -0.007 0.000 0.999 296 V HN 0.815 nan 8.190 nan 0.000 0.423 297 M N 4.780 124.300 119.600 -0.132 0.000 2.311 297 M HA 0.877 5.357 4.480 -0.000 0.000 0.325 297 M C -0.463 175.820 176.300 -0.028 0.000 1.061 297 M CA -0.326 54.876 55.300 -0.163 0.000 0.957 297 M CB 1.739 34.120 32.600 -0.365 0.000 1.646 297 M HN 0.734 nan 8.290 nan 0.000 0.434 298 A N 3.469 126.316 122.820 0.045 0.000 2.330 298 A HA 0.971 5.291 4.320 -0.000 0.000 0.329 298 A C -1.167 176.504 177.584 0.145 0.000 1.135 298 A CA -0.668 51.431 52.037 0.103 0.000 0.817 298 A CB 1.358 20.407 19.000 0.082 0.000 1.269 298 A HN 0.999 nan 8.150 nan 0.000 0.469 299 A N 0.801 123.656 122.820 0.059 0.000 2.343 299 A HA 0.794 5.114 4.320 -0.000 0.000 0.308 299 A C -0.959 176.563 177.584 -0.102 0.000 1.092 299 A CA -0.443 51.446 52.037 -0.246 0.000 0.751 299 A CB 0.492 19.306 19.000 -0.309 0.000 1.203 299 A HN 1.888 nan 8.150 nan 0.000 0.452 300 Y N -0.256 119.836 120.300 -0.347 0.000 2.624 300 Y HA 0.807 5.356 4.550 -0.000 0.000 0.334 300 Y C -1.711 174.014 175.900 -0.292 0.000 1.155 300 Y CA -2.292 55.646 58.100 -0.271 0.000 1.046 300 Y CB 0.566 38.975 38.460 -0.085 0.000 1.316 300 Y HN 0.416 nan 8.280 nan 0.000 0.457 301 F N 1.132 121.111 119.950 0.049 0.000 2.399 301 F HA 0.383 4.910 4.527 -0.000 0.000 0.328 301 F C 0.086 176.006 175.800 0.200 0.000 1.084 301 F CA -0.614 57.408 58.000 0.037 0.000 1.053 301 F CB 1.231 40.245 39.000 0.024 0.000 1.209 301 F HN 0.608 nan 8.300 nan 0.000 0.502 302 D N 0.549 121.208 120.400 0.432 0.000 2.339 302 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 302 D C 1.034 177.462 176.300 0.213 0.000 1.183 302 D CA 0.165 54.342 54.000 0.295 0.000 0.859 302 D CB 0.962 41.883 40.800 0.203 0.000 1.067 302 D HN 0.507 nan 8.370 nan 0.000 0.484 303 S N 2.265 118.070 115.700 0.174 0.000 2.414 303 S HA -0.281 4.189 4.470 -0.000 0.000 0.238 303 S C 1.206 175.857 174.600 0.085 0.000 1.055 303 S CA 1.396 59.668 58.200 0.119 0.000 1.174 303 S CB -1.758 61.491 63.200 0.083 0.000 1.087 303 S HN 0.711 nan 8.310 nan 0.000 0.428 304 T N 2.511 117.083 114.554 0.029 0.000 2.386 304 T HA -0.047 4.302 4.350 -0.000 0.000 0.219 304 T C 0.142 174.815 174.700 -0.045 0.000 1.082 304 T CA 0.462 62.524 62.100 -0.064 0.000 1.319 304 T CB -1.335 67.491 68.868 -0.071 0.000 1.052 304 T HN 0.830 nan 8.240 nan 0.000 0.474 305 H N 2.006 121.094 119.070 0.031 0.000 2.679 305 H HA 0.638 5.194 4.556 -0.000 0.000 0.369 305 H C 0.548 175.889 175.328 0.021 0.000 1.178 305 H CA -0.451 55.610 56.048 0.023 0.000 1.419 305 H CB 0.721 30.491 29.762 0.014 0.000 1.458 305 H HN 0.779 nan 8.280 nan 0.000 0.605 306 E N 1.202 121.514 120.200 0.186 0.000 3.489 306 E HA 0.149 4.499 4.350 -0.000 0.000 0.155 306 E C -0.504 176.174 176.600 0.130 0.000 0.892 306 E CA -0.950 55.522 56.400 0.120 0.000 0.997 306 E CB -0.130 29.608 29.700 0.062 0.000 1.900 306 E HN 0.556 nan 8.360 nan 0.000 0.372 307 N N 2.179 120.921 118.700 0.070 0.000 2.427 307 N HA 0.087 4.827 4.740 -0.000 0.000 0.269 307 N C -1.854 173.675 175.510 0.032 0.000 1.235 307 N CA -1.197 51.881 53.050 0.046 0.000 0.934 307 N CB 0.816 39.320 38.487 0.027 0.000 1.121 307 N HN 0.072 nan 8.380 nan 0.000 0.480 308 P HA -0.075 nan 4.420 nan 0.000 0.221 308 P C 1.268 178.563 177.300 -0.008 0.000 1.150 308 P CA 0.549 63.647 63.100 -0.003 0.000 0.800 308 P CB 0.479 32.165 31.700 -0.023 0.000 0.787 309 V N -0.789 119.123 119.914 -0.003 0.000 2.591 309 V HA -0.062 4.058 4.120 -0.000 0.000 0.249 309 V C 1.589 177.679 176.094 -0.007 0.000 1.053 309 V CA 1.185 63.481 62.300 -0.006 0.000 1.068 309 V CB -0.712 31.109 31.823 -0.003 0.000 0.689 309 V HN 0.052 nan 8.190 nan 0.000 0.462 310 R N 0.639 121.137 120.500 -0.003 0.000 2.681 310 R HA 0.286 4.626 4.340 -0.000 0.000 0.277 310 R C -2.871 173.426 176.300 -0.006 0.000 1.563 310 R CA -1.562 54.534 56.100 -0.006 0.000 1.673 310 R CB 0.978 31.276 30.300 -0.003 0.000 1.258 310 R HN 0.251 nan 8.270 nan 0.000 0.650 311 P HA -0.042 nan 4.420 nan 0.000 0.265 311 P C -0.633 176.653 177.300 -0.024 0.000 1.193 311 P CA 0.243 63.334 63.100 -0.015 0.000 0.765 311 P CB 1.340 33.019 31.700 -0.034 0.000 0.823 312 S N 1.803 117.497 115.700 -0.010 0.000 2.537 312 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 312 S C 0.453 175.033 174.600 -0.033 0.000 1.272 312 S CA -0.316 57.877 58.200 -0.012 0.000 1.050 312 S CB -0.190 63.022 63.200 0.019 0.000 0.961 312 S HN 0.422 nan 8.310 nan 0.000 0.496 313 S N 3.789 119.458 115.700 -0.052 0.000 2.668 313 S HA 0.318 4.788 4.470 -0.000 0.000 0.244 313 S C -0.245 174.380 174.600 0.042 0.000 1.140 313 S CA -0.742 57.408 58.200 -0.084 0.000 1.134 313 S CB 0.136 63.240 63.200 -0.159 0.000 0.954 313 S HN 0.566 nan 8.310 nan 0.000 0.490 314 K N 1.986 122.378 120.400 -0.014 0.000 2.379 314 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 314 K C -0.589 175.844 176.600 -0.278 0.000 1.044 314 K CA -0.507 55.669 56.287 -0.186 0.000 0.974 314 K CB 0.656 32.946 32.500 -0.349 0.000 0.962 314 K HN 0.523 nan 8.250 nan 0.000 0.474 315 L N 5.811 126.817 121.223 -0.362 0.000 2.292 315 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 315 L C -1.159 175.245 176.870 -0.776 0.000 1.065 315 L CA -0.142 54.300 54.840 -0.664 0.000 0.806 315 L CB 0.380 42.066 42.059 -0.622 0.000 1.175 315 L HN 0.447 nan 8.230 nan 0.000 0.431 316 Y N 3.183 123.035 120.300 -0.747 0.000 2.453 316 Y HA 0.559 5.109 4.550 -0.000 0.000 0.326 316 Y C -0.390 175.122 175.900 -0.645 0.000 1.186 316 Y CA -0.295 57.406 58.100 -0.666 0.000 1.200 316 Y CB 1.409 39.280 38.460 -0.983 0.000 1.247 316 Y HN 0.600 nan 8.280 nan 0.000 0.482 317 H N -0.204 118.910 119.070 0.073 0.000 2.771 317 H HA 0.633 5.189 4.556 -0.000 0.000 0.361 317 H C -1.319 174.148 175.328 0.231 0.000 1.108 317 H CA -0.913 55.229 56.048 0.156 0.000 1.201 317 H CB 1.329 31.198 29.762 0.179 0.000 1.681 317 H HN 0.816 nan 8.280 nan 0.000 0.534 318 c N 1.656 120.455 118.600 0.331 0.000 2.686 318 c HA 0.948 5.518 4.570 -0.000 0.000 0.318 318 c C -0.415 173.714 174.090 0.064 0.000 1.160 318 c CA -0.917 55.536 56.329 0.207 0.000 1.396 318 c CB 0.433 43.058 42.510 0.192 0.000 1.924 318 c HN 0.959 nan 8.230 nan 0.000 0.471 319 A N 3.942 126.761 122.820 -0.002 0.000 2.311 319 A HA 0.763 5.083 4.320 -0.000 0.000 0.306 319 A C -0.716 176.870 177.584 0.003 0.000 1.189 319 A CA -0.438 51.505 52.037 -0.156 0.000 0.791 319 A CB 0.484 19.121 19.000 -0.605 0.000 1.172 319 A HN 0.984 nan 8.150 nan 0.000 0.481 320 L N 1.651 122.876 121.223 0.004 0.000 2.343 320 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 320 L C 0.381 177.272 176.870 0.035 0.000 1.056 320 L CA -0.415 54.443 54.840 0.031 0.000 0.804 320 L CB 1.622 43.678 42.059 -0.004 0.000 1.203 320 L HN 0.845 nan 8.230 nan 0.000 0.440 321 Q N 3.239 123.036 119.800 -0.005 0.000 2.320 321 Q HA 0.372 4.712 4.340 -0.000 0.000 0.268 321 Q C -1.142 174.796 176.000 -0.104 0.000 1.023 321 Q CA -0.860 54.834 55.803 -0.183 0.000 0.744 321 Q CB 1.903 30.498 28.738 -0.237 0.000 1.246 321 Q HN 0.546 nan 8.270 nan 0.000 0.462 322 M N 3.206 122.758 119.600 -0.080 0.000 2.146 322 M HA 0.359 4.839 4.480 -0.000 0.000 0.357 322 M C -1.279 175.127 176.300 0.178 0.000 1.261 322 M CA 0.568 55.914 55.300 0.078 0.000 1.106 322 M CB 1.307 33.949 32.600 0.070 0.000 1.612 322 M HN 0.541 nan 8.290 nan 0.000 0.470 323 T N 2.621 117.228 114.554 0.088 0.000 2.907 323 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 323 T C -0.807 173.436 174.700 -0.761 0.000 1.043 323 T CA -0.840 61.093 62.100 -0.277 0.000 1.003 323 T CB 1.602 70.195 68.868 -0.459 0.000 1.084 323 T HN 0.574 nan 8.240 nan 0.000 0.483 324 S N 2.032 116.958 115.700 -1.291 0.000 2.464 324 S HA 0.222 4.692 4.470 -0.000 0.000 0.313 324 S C -0.687 173.397 174.600 -0.860 0.000 1.078 324 S CA -0.715 56.604 58.200 -1.469 0.000 1.096 324 S CB -0.501 61.649 63.200 -1.749 0.000 1.032 324 S HN 0.581 nan 8.310 nan 0.000 0.498 325 H N 3.973 122.817 119.070 -0.377 0.000 2.641 325 H HA 0.242 4.798 4.556 -0.000 0.000 0.295 325 H C 0.213 175.432 175.328 -0.183 0.000 1.070 325 H CA -0.160 55.756 56.048 -0.220 0.000 1.257 325 H CB 0.695 30.372 29.762 -0.142 0.000 1.393 325 H HN 0.716 nan 8.280 nan 0.000 0.464 326 D N 2.904 123.268 120.400 -0.060 0.000 3.077 326 D HA -0.196 4.444 4.640 -0.000 0.000 0.217 326 D C 1.361 177.607 176.300 -0.089 0.000 1.162 326 D CA 1.556 55.520 54.000 -0.060 0.000 0.943 326 D CB -1.053 39.732 40.800 -0.025 0.000 1.122 326 D HN 1.001 nan 8.370 nan 0.000 0.413 327 G N -1.838 106.860 108.800 -0.170 0.000 2.316 327 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 327 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 327 G C 0.204 174.998 174.900 -0.176 0.000 0.999 327 G CA 0.044 45.047 45.100 -0.161 0.000 0.649 327 G HN 0.502 nan 8.290 nan 0.000 0.489 328 V N 1.245 121.072 119.914 -0.145 0.000 2.432 328 V HA 0.565 4.684 4.120 -0.000 0.000 0.275 328 V C 0.087 176.099 176.094 -0.137 0.000 1.043 328 V CA -0.568 61.696 62.300 -0.060 0.000 0.925 328 V CB 0.881 32.708 31.823 0.007 0.000 0.985 328 V HN 0.276 nan 8.190 nan 0.000 0.466 329 W N 3.604 124.887 121.300 -0.029 0.000 2.345 329 W HA 0.516 5.176 4.660 -0.000 0.000 0.308 329 W C 0.684 177.188 176.519 -0.026 0.000 1.273 329 W CA -0.220 57.092 57.345 -0.055 0.000 1.243 329 W CB 1.066 30.491 29.460 -0.059 0.000 1.260 329 W HN 0.652 nan 8.180 nan 0.000 0.509 330 T N 0.152 114.805 114.554 0.166 0.000 2.876 330 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 330 T C -0.528 174.250 174.700 0.130 0.000 1.014 330 T CA -0.945 61.244 62.100 0.149 0.000 0.986 330 T CB 1.818 70.789 68.868 0.172 0.000 1.021 330 T HN 0.243 nan 8.240 nan 0.000 0.458 331 S N 1.812 117.566 115.700 0.091 0.000 2.593 331 S HA 0.683 5.153 4.470 -0.000 0.000 0.297 331 S C 0.273 174.901 174.600 0.048 0.000 1.112 331 S CA -0.537 57.698 58.200 0.059 0.000 1.043 331 S CB 0.950 64.168 63.200 0.029 0.000 1.054 331 S HN 1.157 nan 8.310 nan 0.000 0.516 332 T N 1.489 116.068 114.554 0.041 0.000 2.897 332 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 332 T C 0.135 174.849 174.700 0.024 0.000 1.004 332 T CA -0.591 61.535 62.100 0.042 0.000 1.106 332 T CB 0.699 69.603 68.868 0.059 0.000 0.949 332 T HN 0.765 nan 8.240 nan 0.000 0.520 333 S N 1.649 117.359 115.700 0.017 0.000 2.568 333 S HA 0.776 5.245 4.470 -0.000 0.000 0.302 333 S C -0.474 174.126 174.600 0.000 0.000 1.082 333 S CA -0.890 57.310 58.200 0.000 0.000 1.009 333 S CB 1.865 65.061 63.200 -0.007 0.000 1.069 333 S HN 0.949 nan 8.310 nan 0.000 0.500 334 S N -0.256 115.434 115.700 -0.016 0.000 2.564 334 S HA 0.373 4.843 4.470 -0.000 0.000 0.274 334 S C 0.607 175.182 174.600 -0.042 0.000 1.124 334 S CA -0.550 57.639 58.200 -0.018 0.000 0.869 334 S CB 1.500 64.696 63.200 -0.008 0.000 1.105 334 S HN 0.901 nan 8.310 nan 0.000 0.472 335 E N 2.405 122.581 120.200 -0.039 0.000 2.122 335 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 335 E C 0.764 177.316 176.600 -0.080 0.000 0.977 335 E CA 0.558 56.926 56.400 -0.053 0.000 0.820 335 E CB -0.269 29.409 29.700 -0.038 0.000 0.770 335 E HN 0.569 nan 8.360 nan 0.000 0.462 336 Q N 0.747 120.502 119.800 -0.076 0.000 2.083 336 Q HA 0.018 4.358 4.340 -0.000 0.000 0.198 336 Q C 0.913 176.774 176.000 -0.232 0.000 0.969 336 Q CA 0.503 56.243 55.803 -0.105 0.000 0.838 336 Q CB -0.857 27.851 28.738 -0.050 0.000 0.900 336 Q HN 0.249 nan 8.270 nan 0.000 0.436 337 c N 4.971 123.452 118.600 -0.198 0.000 2.616 337 c HA 0.017 4.587 4.570 -0.000 0.000 0.402 337 c C -0.733 173.155 174.090 -0.337 0.000 1.436 337 c CA -1.156 54.994 56.329 -0.299 0.000 1.521 337 c CB 0.020 42.455 42.510 -0.125 0.000 2.413 337 c HN 0.322 nan 8.230 nan 0.000 0.617 338 P HA -0.012 nan 4.420 nan 0.000 0.239 338 P C 0.113 177.284 177.300 -0.215 0.000 1.184 338 P CA 1.000 63.890 63.100 -0.350 0.000 0.760 338 P CB -0.203 31.237 31.700 -0.433 0.000 0.884 339 I N -3.201 117.259 120.570 -0.182 0.000 2.750 339 I HA 0.712 4.882 4.170 -0.000 0.000 0.308 339 I C -0.471 175.589 176.117 -0.094 0.000 1.016 339 I CA -1.685 59.546 61.300 -0.115 0.000 1.098 339 I CB 2.004 39.955 38.000 -0.081 0.000 1.279 339 I HN -0.392 nan 8.210 nan 0.000 0.454 340 R N 3.789 124.240 120.500 -0.082 0.000 2.744 340 R HA 0.686 5.026 4.340 -0.000 0.000 0.279 340 R C -1.468 174.791 176.300 -0.069 0.000 0.977 340 R CA -0.554 55.502 56.100 -0.074 0.000 0.906 340 R CB 2.318 32.568 30.300 -0.084 0.000 1.197 340 R HN 0.624 nan 8.270 nan 0.000 0.463 341 L N 3.566 124.756 121.223 -0.055 0.000 2.295 341 L HA 0.609 4.948 4.340 -0.000 0.000 0.281 341 L C -0.623 176.217 176.870 -0.051 0.000 1.018 341 L CA -0.996 53.812 54.840 -0.053 0.000 0.841 341 L CB 1.244 43.280 42.059 -0.038 0.000 1.218 341 L HN 0.426 nan 8.230 nan 0.000 0.424 342 V N 0.328 120.199 119.914 -0.072 0.000 2.876 342 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 342 V C -0.235 175.817 176.094 -0.070 0.000 1.085 342 V CA -0.900 61.360 62.300 -0.066 0.000 0.945 342 V CB 1.984 33.749 31.823 -0.096 0.000 1.017 342 V HN 0.803 nan 8.190 nan 0.000 0.428 343 E N 2.881 123.052 120.200 -0.048 0.000 2.390 343 E HA 0.542 4.892 4.350 -0.000 0.000 0.261 343 E C 0.686 177.252 176.600 -0.057 0.000 1.076 343 E CA -0.066 56.299 56.400 -0.057 0.000 0.905 343 E CB 1.138 30.823 29.700 -0.024 0.000 0.984 343 E HN 0.956 nan 8.360 nan 0.000 0.427 344 G N 1.222 109.987 108.800 -0.058 0.000 3.048 344 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.151 344 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.151 344 G C 0.848 175.733 174.900 -0.025 0.000 1.803 344 G CA 0.023 45.097 45.100 -0.043 0.000 1.047 344 G HN 0.664 nan 8.290 nan 0.000 0.513 345 Q N -0.296 119.494 119.800 -0.017 0.000 2.079 345 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 345 Q C 1.797 177.795 176.000 -0.004 0.000 0.974 345 Q CA 1.371 57.171 55.803 -0.006 0.000 0.840 345 Q CB -0.094 28.643 28.738 -0.003 0.000 0.898 345 Q HN 0.482 nan 8.270 nan 0.000 0.430 346 S N -1.204 114.491 115.700 -0.008 0.000 2.837 346 S HA 0.217 4.687 4.470 -0.000 0.000 0.314 346 S C 0.724 175.323 174.600 -0.001 0.000 1.098 346 S CA -0.859 57.342 58.200 0.002 0.000 0.903 346 S CB 1.120 64.323 63.200 0.004 0.000 1.310 346 S HN 0.050 nan 8.310 nan 0.000 0.581 347 Q N 0.230 120.043 119.800 0.022 0.000 2.354 347 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 347 Q C 1.483 177.463 176.000 -0.034 0.000 0.933 347 Q CA 0.189 56.019 55.803 0.044 0.000 0.901 347 Q CB -0.211 28.611 28.738 0.140 0.000 1.007 347 Q HN 0.669 nan 8.270 nan 0.000 0.495 348 N N 0.622 119.303 118.700 -0.031 0.000 2.453 348 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 348 N C -0.283 175.149 175.510 -0.130 0.000 1.041 348 N CA 0.492 53.502 53.050 -0.068 0.000 0.900 348 N CB 0.448 38.919 38.487 -0.026 0.000 0.961 348 N HN -0.056 nan 8.380 nan 0.000 0.443 349 V N 1.963 121.805 119.914 -0.120 0.000 2.555 349 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 349 V C -0.292 175.708 176.094 -0.157 0.000 1.038 349 V CA -0.980 61.244 62.300 -0.127 0.000 0.887 349 V CB 1.847 33.625 31.823 -0.075 0.000 0.991 349 V HN 0.037 nan 8.190 nan 0.000 0.434 350 L N 4.473 125.592 121.223 -0.174 0.000 2.346 350 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 350 L C -0.513 176.291 176.870 -0.110 0.000 1.007 350 L CA 0.074 54.814 54.840 -0.168 0.000 0.818 350 L CB 1.994 43.914 42.059 -0.231 0.000 1.284 350 L HN 0.760 nan 8.230 nan 0.000 0.424 351 Q N 3.103 122.847 119.800 -0.094 0.000 2.375 351 Q HA 0.641 4.981 4.340 -0.000 0.000 0.271 351 Q C -1.493 174.464 176.000 -0.070 0.000 1.074 351 Q CA -1.061 54.698 55.803 -0.075 0.000 0.808 351 Q CB 2.895 31.585 28.738 -0.080 0.000 1.327 351 Q HN 0.510 nan 8.270 nan 0.000 0.441 352 V N 2.587 122.472 119.914 -0.049 0.000 2.370 352 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 352 V C -0.137 175.929 176.094 -0.047 0.000 1.029 352 V CA -0.446 61.830 62.300 -0.040 0.000 0.870 352 V CB 1.103 32.922 31.823 -0.008 0.000 0.984 352 V HN 0.620 nan 8.190 nan 0.000 0.451 353 R N 2.838 123.296 120.500 -0.071 0.000 2.892 353 R HA 0.915 5.255 4.340 -0.000 0.000 0.265 353 R C -1.438 174.818 176.300 -0.074 0.000 1.025 353 R CA -0.839 55.213 56.100 -0.079 0.000 0.982 353 R CB 2.604 32.813 30.300 -0.151 0.000 1.185 353 R HN 0.474 nan 8.270 nan 0.000 0.484 354 V N 0.191 120.065 119.914 -0.066 0.000 3.077 354 V HA 0.586 4.706 4.120 -0.000 0.000 0.299 354 V C -1.390 174.649 176.094 -0.092 0.000 1.276 354 V CA -0.632 61.613 62.300 -0.093 0.000 0.993 354 V CB 2.109 33.859 31.823 -0.121 0.000 1.076 354 V HN 0.957 nan 8.190 nan 0.000 0.434 355 A N 6.333 129.093 122.820 -0.100 0.000 2.450 355 A HA 0.614 4.934 4.320 -0.000 0.000 0.255 355 A C -1.635 175.850 177.584 -0.167 0.000 1.096 355 A CA -0.834 51.137 52.037 -0.109 0.000 0.778 355 A CB 0.302 19.250 19.000 -0.087 0.000 1.031 355 A HN 0.801 nan 8.150 nan 0.000 0.494 356 P HA -0.178 nan 4.420 nan 0.000 0.218 356 P C 1.490 178.680 177.300 -0.183 0.000 1.146 356 P CA 1.908 64.764 63.100 -0.406 0.000 0.820 356 P CB 0.214 31.515 31.700 -0.666 0.000 0.778 357 T N -2.517 111.968 114.554 -0.114 0.000 3.113 357 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 357 T C 1.588 176.266 174.700 -0.036 0.000 1.143 357 T CA 1.222 63.295 62.100 -0.045 0.000 1.090 357 T CB -0.530 68.317 68.868 -0.035 0.000 0.922 357 T HN 0.028 nan 8.240 nan 0.000 0.521 358 S N 0.517 116.177 115.700 -0.068 0.000 2.492 358 S HA 0.167 4.637 4.470 -0.000 0.000 0.218 358 S C 1.893 176.459 174.600 -0.058 0.000 1.016 358 S CA -0.101 58.064 58.200 -0.057 0.000 0.916 358 S CB -0.051 63.092 63.200 -0.096 0.000 0.791 358 S HN 0.325 nan 8.310 nan 0.000 0.513 359 M N 1.581 121.124 119.600 -0.095 0.000 2.089 359 M HA -0.073 4.407 4.480 -0.000 0.000 0.257 359 M C -1.007 175.229 176.300 -0.107 0.000 1.071 359 M CA 1.437 56.651 55.300 -0.143 0.000 1.096 359 M CB -2.764 29.761 32.600 -0.126 0.000 1.330 359 M HN 0.087 nan 8.290 nan 0.000 0.403 360 P HA -0.117 nan 4.420 nan 0.000 0.217 360 P C 0.926 178.255 177.300 0.048 0.000 1.148 360 P CA 1.239 64.328 63.100 -0.018 0.000 0.828 360 P CB -0.068 31.651 31.700 0.030 0.000 0.783 361 N N -1.590 117.162 118.700 0.087 0.000 2.280 361 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 361 N C 0.162 175.793 175.510 0.202 0.000 1.109 361 N CA -0.047 53.125 53.050 0.204 0.000 0.855 361 N CB -0.140 38.484 38.487 0.229 0.000 0.974 361 N HN 0.131 nan 8.380 nan 0.000 0.482 362 L N 1.060 122.338 121.223 0.092 0.000 2.290 362 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 362 L C 1.029 177.993 176.870 0.157 0.000 1.078 362 L CA 0.115 55.009 54.840 0.090 0.000 0.815 362 L CB 1.356 43.395 42.059 -0.034 0.000 1.162 362 L HN -0.213 nan 8.230 nan 0.000 0.435 363 V N 3.963 123.959 119.914 0.137 0.000 2.685 363 V HA 0.497 4.617 4.120 -0.000 0.000 0.244 363 V C 0.979 177.279 176.094 0.343 0.000 1.054 363 V CA 0.893 63.289 62.300 0.161 0.000 1.076 363 V CB -0.238 31.486 31.823 -0.165 0.000 0.725 363 V HN 0.959 nan 8.190 nan 0.000 0.467 364 G N -0.633 108.343 108.800 0.293 0.000 2.338 364 G HA2 0.500 4.460 3.960 -0.000 0.000 0.295 364 G HA3 0.500 4.460 3.960 -0.000 0.000 0.295 364 G C -1.719 173.285 174.900 0.175 0.000 1.461 364 G CA 0.145 45.369 45.100 0.207 0.000 0.817 364 G HN 0.603 nan 8.290 nan 0.000 0.556 365 V N -2.408 117.567 119.914 0.101 0.000 2.789 365 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 365 V C -0.307 175.798 176.094 0.018 0.000 1.073 365 V CA -0.888 61.462 62.300 0.083 0.000 0.921 365 V CB 1.679 33.579 31.823 0.129 0.000 1.009 365 V HN 1.094 nan 8.190 nan 0.000 0.426 366 S N 4.303 120.003 115.700 -0.001 0.000 2.532 366 S HA 0.755 5.225 4.470 -0.000 0.000 0.299 366 S C -0.918 173.690 174.600 0.013 0.000 1.105 366 S CA -0.455 57.738 58.200 -0.013 0.000 1.018 366 S CB 1.517 64.668 63.200 -0.082 0.000 1.021 366 S HN 0.984 nan 8.310 nan 0.000 0.483 367 L N 4.010 125.273 121.223 0.067 0.000 2.272 367 L HA 0.663 5.002 4.340 -0.000 0.000 0.289 367 L C -1.049 175.878 176.870 0.095 0.000 1.032 367 L CA -0.115 54.785 54.840 0.099 0.000 0.810 367 L CB 0.539 42.699 42.059 0.167 0.000 1.205 367 L HN 0.717 nan 8.230 nan 0.000 0.422 368 M N 7.647 127.321 119.600 0.124 0.000 2.204 368 M HA 0.631 5.111 4.480 -0.000 0.000 0.293 368 M C -1.116 175.290 176.300 0.176 0.000 0.994 368 M CA -0.409 54.986 55.300 0.158 0.000 0.925 368 M CB 1.866 34.622 32.600 0.260 0.000 1.577 368 M HN 0.598 nan 8.290 nan 0.000 0.439 369 L N -1.027 120.265 121.223 0.115 0.000 2.630 369 L HA 0.778 5.118 4.340 -0.000 0.000 0.258 369 L C -0.582 176.331 176.870 0.071 0.000 1.072 369 L CA -1.247 53.655 54.840 0.104 0.000 0.885 369 L CB 1.369 43.466 42.059 0.062 0.000 1.502 369 L HN 0.422 nan 8.230 nan 0.000 0.406 370 E N 0.940 121.182 120.200 0.069 0.000 2.652 370 E HA 0.323 4.673 4.350 -0.000 0.000 0.255 370 E C 1.144 177.754 176.600 0.018 0.000 0.952 370 E CA 1.941 58.366 56.400 0.041 0.000 0.947 370 E CB 0.287 30.013 29.700 0.044 0.000 0.912 370 E HN 1.016 nan 8.360 nan 0.000 0.489 371 G N 3.740 112.539 108.800 -0.003 0.000 2.196 371 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.268 371 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.268 371 G C -0.072 174.804 174.900 -0.040 0.000 0.975 371 G CA 0.817 45.906 45.100 -0.018 0.000 0.648 371 G HN 0.559 nan 8.290 nan 0.000 0.538 372 Q N -1.215 118.547 119.800 -0.063 0.000 2.353 372 Q HA 0.611 4.951 4.340 -0.000 0.000 0.275 372 Q C -0.948 174.882 176.000 -0.283 0.000 1.029 372 Q CA -0.658 55.027 55.803 -0.198 0.000 0.848 372 Q CB 2.018 30.688 28.738 -0.113 0.000 1.390 372 Q HN 0.336 nan 8.270 nan 0.000 0.401 373 Q N 1.819 121.289 119.800 -0.550 0.000 2.271 373 Q HA 0.491 4.831 4.340 -0.000 0.000 0.268 373 Q C -2.007 173.583 176.000 -0.683 0.000 1.021 373 Q CA -0.480 55.086 55.803 -0.395 0.000 0.802 373 Q CB 1.521 30.198 28.738 -0.102 0.000 1.282 373 Q HN 0.638 nan 8.270 nan 0.000 0.431 374 Y N 1.726 122.040 120.300 0.023 0.000 2.338 374 Y HA 0.421 4.971 4.550 -0.000 0.000 0.333 374 Y C -0.441 175.443 175.900 -0.028 0.000 0.968 374 Y CA -0.810 57.287 58.100 -0.004 0.000 1.123 374 Y CB 1.842 40.296 38.460 -0.009 0.000 1.165 374 Y HN 0.528 nan 8.280 nan 0.000 0.452 375 R N 3.948 124.501 120.500 0.088 0.000 2.247 375 R HA 0.527 4.867 4.340 -0.000 0.000 0.329 375 R C -1.780 174.502 176.300 -0.031 0.000 1.014 375 R CA -0.665 55.439 56.100 0.008 0.000 0.907 375 R CB 0.242 30.532 30.300 -0.015 0.000 1.146 375 R HN 0.532 nan 8.270 nan 0.000 0.499 376 L N 3.997 125.169 121.223 -0.085 0.000 2.276 376 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 376 L C -0.035 176.600 176.870 -0.392 0.000 1.061 376 L CA 0.056 54.753 54.840 -0.239 0.000 0.807 376 L CB 1.407 43.310 42.059 -0.260 0.000 1.177 376 L HN 0.626 nan 8.230 nan 0.000 0.429 377 E N 3.213 123.139 120.200 -0.456 0.000 2.210 377 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 377 E C -0.967 175.316 176.600 -0.529 0.000 0.883 377 E CA -0.491 55.654 56.400 -0.426 0.000 0.761 377 E CB 1.508 30.921 29.700 -0.479 0.000 1.156 377 E HN 0.362 nan 8.360 nan 0.000 0.412 378 Y N 1.679 122.022 120.300 0.073 0.000 2.683 378 Y HA 0.202 4.752 4.550 -0.000 0.000 0.297 378 Y C -0.216 175.818 175.900 0.223 0.000 1.147 378 Y CA -0.608 57.526 58.100 0.057 0.000 1.274 378 Y CB -0.262 38.201 38.460 0.005 0.000 1.143 378 Y HN 0.393 nan 8.280 nan 0.000 0.527 379 F N -2.432 117.602 119.950 0.140 0.000 2.685 379 F HA 0.895 5.422 4.527 -0.000 0.000 0.315 379 F C 0.319 176.142 175.800 0.038 0.000 1.126 379 F CA -1.394 56.707 58.000 0.168 0.000 0.950 379 F CB 0.902 39.995 39.000 0.155 0.000 1.360 379 F HN 0.034 nan 8.300 nan 0.000 0.469 380 G N 1.297 110.098 108.800 0.003 0.000 2.814 380 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.677 380 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.677 380 G C -0.901 173.808 174.900 -0.318 0.000 1.429 380 G CA -0.091 44.846 45.100 -0.270 0.000 0.868 380 G HN 1.031 nan 8.290 nan 0.000 0.553 381 D N 0.658 120.772 120.400 -0.475 0.000 2.599 381 D HA 0.314 4.954 4.640 -0.000 0.000 0.249 381 D C 0.667 176.843 176.300 -0.206 0.000 1.313 381 D CA 0.965 54.809 54.000 -0.260 0.000 0.815 381 D CB 0.383 41.111 40.800 -0.120 0.000 1.077 381 D HN 0.911 nan 8.370 nan 0.000 0.492 382 H N 0.000 119.030 119.070 -0.066 0.000 2.539 382 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 382 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 382 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 382 H HN 0.000 nan 8.280 nan 0.000 0.496