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 2d3t_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLNPRDVVIV DFGRTPMGRS KGGMHRNTRA EDMSAHLISK VLERNSKVDP DATA SEQUENCE GEVEDVIWGC VNQTLEQGWN IARMASLMTQ IPHTSAAQTV SRLCGSSMSA DATA SEQUENCE LHTAAQAIMT GNGDVFVVGG VEHMGHVSMM HGVDPNPHMS LYAAKASGMM DATA SEQUENCE GLTAEMLGKM HGISREQQDA FAVRSHQLAH KATVEGKFKD EIIPMQGYDE DATA SEQUENCE NGFLKIFDYD ETIRPDTTLE SLAALKPAFN PKGGTVTAGT SSQITDGASC DATA SEQUENCE MIVMSAQRAK DLGLEPLAVI RSMAVAGVDP AIMGYGPVPA TQKALKRAGL DATA SEQUENCE NMADIDFIEL NEAFAAQALP VLKDLKVLDK MNEKVNLHGG AIALGHPFGC DATA SEQUENCE SGARISGTLL NVMKQNGGTF GLSTMCIGLG QGIATVFERV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.203 58.200 0.006 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 L N 3.037 124.262 121.223 0.003 0.000 2.406 3 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 3 L C -0.165 176.708 176.870 0.005 0.000 0.980 3 L CA -0.718 54.124 54.840 0.002 0.000 0.831 3 L CB 1.932 43.992 42.059 0.001 0.000 1.253 3 L HN 0.661 nan 8.230 nan 0.000 0.406 4 N N 4.032 122.734 118.700 0.004 0.000 2.518 4 N HA 0.104 4.844 4.740 -0.001 0.000 0.266 4 N C -1.773 173.741 175.510 0.007 0.000 1.196 4 N CA -1.387 51.665 53.050 0.005 0.000 0.947 4 N CB 1.135 39.624 38.487 0.003 0.000 1.098 4 N HN 0.363 nan 8.380 nan 0.000 0.450 5 P HA -0.177 nan 4.420 nan 0.000 0.218 5 P C 0.815 178.125 177.300 0.016 0.000 1.146 5 P CA 1.161 64.270 63.100 0.014 0.000 0.820 5 P CB 0.250 31.959 31.700 0.015 0.000 0.778 6 R N -0.951 119.555 120.500 0.010 0.000 2.276 6 R HA 0.071 4.411 4.340 -0.001 0.000 0.203 6 R C 0.381 176.682 176.300 0.001 0.000 1.017 6 R CA 0.557 56.662 56.100 0.008 0.000 1.010 6 R CB -0.830 29.471 30.300 0.002 0.000 0.900 6 R HN 0.357 nan 8.270 nan 0.000 0.469 7 D N 0.724 121.124 120.400 0.000 0.000 2.363 7 D HA 0.075 4.715 4.640 -0.001 0.000 0.240 7 D C 0.109 176.410 176.300 0.001 0.000 1.236 7 D CA 0.053 54.049 54.000 -0.007 0.000 0.927 7 D CB 1.385 42.181 40.800 -0.006 0.000 1.150 7 D HN -0.283 nan 8.370 nan 0.000 0.458 8 V N 1.054 120.965 119.914 -0.006 0.000 2.532 8 V HA 0.348 4.468 4.120 -0.001 0.000 0.295 8 V C 0.332 176.446 176.094 0.034 0.000 1.041 8 V CA -0.653 61.654 62.300 0.011 0.000 0.926 8 V CB 1.868 33.685 31.823 -0.009 0.000 0.992 8 V HN 0.213 nan 8.190 nan 0.000 0.457 9 V N 5.285 125.231 119.914 0.055 0.000 2.656 9 V HA 0.504 4.624 4.120 -0.001 0.000 0.307 9 V C -0.668 175.476 176.094 0.083 0.000 1.051 9 V CA -0.542 61.795 62.300 0.062 0.000 0.893 9 V CB 1.944 33.797 31.823 0.050 0.000 0.999 9 V HN 0.674 nan 8.190 nan 0.000 0.426 10 I N 4.518 125.139 120.570 0.084 0.000 2.306 10 I HA 0.281 4.451 4.170 -0.001 0.000 0.288 10 I C 0.947 177.101 176.117 0.063 0.000 1.036 10 I CA 0.373 61.724 61.300 0.085 0.000 1.221 10 I CB 1.445 39.488 38.000 0.071 0.000 1.385 10 I HN 0.401 nan 8.210 nan 0.000 0.472 11 V N 3.705 123.662 119.914 0.072 0.000 2.239 11 V HA -0.064 4.056 4.120 -0.001 0.000 0.242 11 V C 0.589 176.718 176.094 0.057 0.000 1.038 11 V CA 1.538 63.872 62.300 0.058 0.000 1.002 11 V CB -0.339 31.520 31.823 0.060 0.000 0.641 11 V HN 0.811 nan 8.190 nan 0.000 0.449 12 D N -2.651 117.796 120.400 0.078 0.000 2.596 12 D HA 0.416 5.056 4.640 -0.001 0.000 0.234 12 D C -1.682 174.711 176.300 0.156 0.000 1.181 12 D CA -0.575 53.478 54.000 0.088 0.000 0.856 12 D CB 2.288 43.120 40.800 0.052 0.000 1.498 12 D HN -0.033 nan 8.370 nan 0.000 0.446 13 F N 1.074 121.013 119.950 -0.019 0.000 2.551 13 F HA 0.795 5.322 4.527 -0.001 0.000 0.316 13 F C -0.438 175.357 175.800 -0.007 0.000 1.089 13 F CA -0.256 57.730 58.000 -0.024 0.000 0.915 13 F CB 2.101 41.064 39.000 -0.062 0.000 1.186 13 F HN 0.325 nan 8.300 nan 0.000 0.456 14 G N 4.471 112.691 108.800 -0.967 0.000 2.696 14 G HA2 0.681 4.641 3.960 -0.001 0.000 0.295 14 G HA3 0.681 4.641 3.960 -0.001 0.000 0.295 14 G C -2.174 172.189 174.900 -0.895 0.000 1.398 14 G CA -1.178 43.452 45.100 -0.783 0.000 0.920 14 G HN 0.951 nan 8.290 nan 0.000 0.492 15 R N -0.633 119.541 120.500 -0.544 0.000 2.566 15 R HA 0.652 4.992 4.340 -0.001 0.000 0.271 15 R C -0.345 175.871 176.300 -0.139 0.000 1.071 15 R CA -0.767 55.150 56.100 -0.306 0.000 0.915 15 R CB 1.099 31.254 30.300 -0.241 0.000 1.228 15 R HN 0.715 nan 8.270 nan 0.000 0.449 16 T N -0.032 114.478 114.554 -0.074 0.000 2.898 16 T HA 0.307 4.657 4.350 -0.001 0.000 0.301 16 T C -2.169 172.525 174.700 -0.011 0.000 1.049 16 T CA -1.538 60.551 62.100 -0.018 0.000 1.095 16 T CB 0.810 69.671 68.868 -0.011 0.000 0.976 16 T HN 0.394 nan 8.240 nan 0.000 0.539 17 P HA 0.123 nan 4.420 nan 0.000 0.271 17 P C 0.354 177.667 177.300 0.021 0.000 1.233 17 P CA -0.291 62.794 63.100 -0.025 0.000 0.764 17 P CB 0.294 31.953 31.700 -0.068 0.000 0.825 18 M N 2.421 121.997 119.600 -0.040 0.000 2.228 18 M HA 0.346 4.825 4.480 -0.001 0.000 0.303 18 M C 0.972 177.239 176.300 -0.055 0.000 1.099 18 M CA 0.835 56.117 55.300 -0.029 0.000 1.171 18 M CB -0.472 32.088 32.600 -0.066 0.000 1.412 18 M HN 0.496 nan 8.290 nan 0.000 0.447 19 G N 1.045 109.822 108.800 -0.038 0.000 2.733 19 G HA2 0.441 4.401 3.960 -0.001 0.000 0.297 19 G HA3 0.441 4.401 3.960 -0.001 0.000 0.297 19 G C -1.129 173.718 174.900 -0.088 0.000 1.452 19 G CA -1.043 43.985 45.100 -0.121 0.000 0.940 19 G HN 0.624 nan 8.290 nan 0.000 0.547 20 R N 1.468 121.917 120.500 -0.085 0.000 2.537 20 R HA 0.130 4.469 4.340 -0.001 0.000 0.281 20 R C 1.218 177.467 176.300 -0.084 0.000 0.988 20 R CA 0.257 56.320 56.100 -0.062 0.000 1.077 20 R CB 0.680 30.961 30.300 -0.032 0.000 0.932 20 R HN 0.456 nan 8.270 nan 0.000 0.409 21 S N 1.982 117.627 115.700 -0.091 0.000 2.423 21 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 21 S C 0.860 175.435 174.600 -0.041 0.000 1.014 21 S CA 0.983 59.119 58.200 -0.107 0.000 0.965 21 S CB 0.041 63.174 63.200 -0.112 0.000 0.785 21 S HN 0.456 nan 8.310 nan 0.000 0.495 22 K N 1.373 121.759 120.400 -0.024 0.000 2.263 22 K HA 0.350 4.669 4.320 -0.001 0.000 0.282 22 K C 0.501 177.102 176.600 0.002 0.000 1.089 22 K CA 0.170 56.457 56.287 0.000 0.000 0.907 22 K CB 0.013 32.515 32.500 0.004 0.000 1.148 22 K HN 0.220 nan 8.250 nan 0.000 0.470 23 G N 3.336 112.144 108.800 0.014 0.000 2.341 23 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.292 23 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.292 23 G C 0.317 175.216 174.900 -0.002 0.000 1.021 23 G CA 0.258 45.368 45.100 0.016 0.000 0.905 23 G HN 0.853 nan 8.290 nan 0.000 0.508 24 G N -0.770 108.010 108.800 -0.033 0.000 2.531 24 G HA2 0.635 4.594 3.960 -0.001 0.000 0.281 24 G HA3 0.635 4.594 3.960 -0.001 0.000 0.281 24 G C 1.365 176.159 174.900 -0.176 0.000 1.382 24 G CA -0.107 44.931 45.100 -0.105 0.000 1.045 24 G HN 0.853 nan 8.290 nan 0.000 0.533 25 M N -1.037 118.299 119.600 -0.440 0.000 2.476 25 M HA 0.130 4.610 4.480 -0.001 0.000 0.262 25 M C 0.918 176.902 176.300 -0.526 0.000 1.079 25 M CA 1.278 56.136 55.300 -0.736 0.000 1.104 25 M CB -0.139 31.473 32.600 -1.647 0.000 1.409 25 M HN 0.347 nan 8.290 nan 0.000 0.467 26 H N 1.336 120.311 119.070 -0.158 0.000 2.542 26 H HA 0.228 4.783 4.556 -0.001 0.000 0.283 26 H C 1.660 177.045 175.328 0.095 0.000 1.059 26 H CA 0.307 56.335 56.048 -0.034 0.000 1.162 26 H CB -0.176 29.493 29.762 -0.156 0.000 1.539 26 H HN 0.610 nan 8.280 nan 0.000 0.543 27 R N 0.807 121.387 120.500 0.134 0.000 2.211 27 R HA -0.079 4.260 4.340 -0.001 0.000 0.240 27 R C 0.076 176.512 176.300 0.226 0.000 1.144 27 R CA 1.424 57.623 56.100 0.165 0.000 0.992 27 R CB -0.053 30.294 30.300 0.079 0.000 0.869 27 R HN 0.022 nan 8.270 nan 0.000 0.462 28 N N 0.193 118.982 118.700 0.148 0.000 2.351 28 N HA 0.092 4.832 4.740 -0.001 0.000 0.254 28 N C -1.044 174.558 175.510 0.152 0.000 1.241 28 N CA -0.012 53.072 53.050 0.058 0.000 0.883 28 N CB 1.817 40.132 38.487 -0.287 0.000 1.202 28 N HN 0.083 nan 8.380 nan 0.000 0.512 29 T N 0.702 115.400 114.554 0.239 0.000 2.809 29 T HA 0.354 4.703 4.350 -0.001 0.000 0.284 29 T C 0.462 175.222 174.700 0.100 0.000 0.992 29 T CA -0.574 61.642 62.100 0.195 0.000 0.957 29 T CB 1.896 70.916 68.868 0.254 0.000 0.942 29 T HN -0.045 nan 8.240 nan 0.000 0.439 30 R N 1.350 121.888 120.500 0.063 0.000 2.643 30 R HA 0.364 4.703 4.340 -0.001 0.000 0.270 30 R C 1.532 177.832 176.300 -0.000 0.000 1.061 30 R CA -0.147 55.955 56.100 0.003 0.000 1.107 30 R CB 0.364 30.661 30.300 -0.004 0.000 0.999 30 R HN 0.802 nan 8.270 nan 0.000 0.460 31 A N 3.061 125.872 122.820 -0.016 0.000 2.019 31 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 31 A C 1.598 179.217 177.584 0.059 0.000 1.164 31 A CA 1.410 53.487 52.037 0.066 0.000 0.644 31 A CB -0.229 18.829 19.000 0.096 0.000 0.805 31 A HN 0.870 nan 8.150 nan 0.000 0.449 32 E N 0.089 120.300 120.200 0.020 0.000 2.046 32 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 32 E C 1.264 177.848 176.600 -0.028 0.000 0.982 32 E CA 1.169 57.559 56.400 -0.016 0.000 0.800 32 E CB -0.144 29.542 29.700 -0.023 0.000 0.756 32 E HN 0.539 nan 8.360 nan 0.000 0.449 33 D N 0.479 120.877 120.400 -0.003 0.000 2.183 33 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 33 D C 1.890 178.219 176.300 0.048 0.000 0.969 33 D CA 0.691 54.697 54.000 0.010 0.000 0.842 33 D CB -0.103 40.702 40.800 0.008 0.000 0.957 33 D HN 0.154 nan 8.370 nan 0.000 0.484 34 M N 0.553 120.186 119.600 0.055 0.000 2.175 34 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 34 M C 1.916 178.278 176.300 0.103 0.000 1.063 34 M CA 1.146 56.495 55.300 0.081 0.000 1.119 34 M CB 0.212 32.833 32.600 0.035 0.000 1.377 34 M HN -0.168 nan 8.290 nan 0.000 0.415 35 S N 0.545 116.281 115.700 0.061 0.000 2.348 35 S HA 0.036 4.506 4.470 -0.001 0.000 0.219 35 S C 2.010 176.518 174.600 -0.154 0.000 1.033 35 S CA 1.069 59.265 58.200 -0.007 0.000 0.974 35 S CB -0.422 62.630 63.200 -0.247 0.000 0.868 35 S HN 0.656 nan 8.310 nan 0.000 0.459 36 A N 1.235 123.964 122.820 -0.153 0.000 1.940 36 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 36 A C 1.891 179.467 177.584 -0.014 0.000 1.176 36 A CA 2.270 54.235 52.037 -0.121 0.000 0.631 36 A CB -0.962 17.992 19.000 -0.077 0.000 0.814 36 A HN 0.622 nan 8.150 nan 0.000 0.446 37 H N -0.888 118.151 119.070 -0.050 0.000 2.357 37 H HA -0.020 4.535 4.556 -0.001 0.000 0.301 37 H C 1.743 177.066 175.328 -0.009 0.000 1.082 37 H CA 1.662 57.699 56.048 -0.019 0.000 1.342 37 H CB -0.240 29.524 29.762 0.003 0.000 1.389 37 H HN 0.316 nan 8.280 nan 0.000 0.511 38 L N 0.205 121.397 121.223 -0.051 0.000 2.005 38 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 38 L C 2.205 179.036 176.870 -0.065 0.000 1.072 38 L CA 1.559 56.352 54.840 -0.079 0.000 0.744 38 L CB -0.701 41.397 42.059 0.064 0.000 0.895 38 L HN 0.403 nan 8.230 nan 0.000 0.433 39 I N -1.191 119.358 120.570 -0.034 0.000 2.208 39 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 39 I C 2.698 178.784 176.117 -0.052 0.000 1.097 39 I CA 1.617 62.899 61.300 -0.030 0.000 1.363 39 I CB -0.693 37.232 38.000 -0.125 0.000 1.051 39 I HN 0.360 nan 8.210 nan 0.000 0.413 40 S N 0.592 116.245 115.700 -0.079 0.000 2.368 40 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 40 S C 2.159 176.706 174.600 -0.088 0.000 1.030 40 S CA 1.352 59.511 58.200 -0.069 0.000 0.999 40 S CB -0.057 63.113 63.200 -0.050 0.000 0.844 40 S HN 0.235 nan 8.310 nan 0.000 0.459 41 K N 0.865 121.171 120.400 -0.158 0.000 2.057 41 K HA 0.046 4.366 4.320 -0.001 0.000 0.206 41 K C 2.126 178.671 176.600 -0.092 0.000 1.050 41 K CA 1.105 57.299 56.287 -0.155 0.000 0.935 41 K CB -1.003 31.342 32.500 -0.259 0.000 0.715 41 K HN 0.368 nan 8.250 nan 0.000 0.439 42 V N 1.794 121.661 119.914 -0.078 0.000 2.594 42 V HA -0.178 3.942 4.120 -0.001 0.000 0.253 42 V C 2.301 178.383 176.094 -0.020 0.000 1.069 42 V CA 1.241 63.514 62.300 -0.046 0.000 1.082 42 V CB -0.435 31.372 31.823 -0.026 0.000 0.680 42 V HN 0.194 nan 8.190 nan 0.000 0.469 43 L N -0.494 120.717 121.223 -0.019 0.000 2.313 43 L HA -0.081 4.258 4.340 -0.001 0.000 0.214 43 L C 2.489 179.351 176.870 -0.013 0.000 1.119 43 L CA 1.123 55.959 54.840 -0.008 0.000 0.809 43 L CB -0.419 41.635 42.059 -0.009 0.000 0.933 43 L HN 0.392 nan 8.230 nan 0.000 0.449 44 E N 0.092 120.277 120.200 -0.024 0.000 2.107 44 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 44 E C 2.151 178.742 176.600 -0.015 0.000 0.982 44 E CA 0.627 57.015 56.400 -0.020 0.000 0.809 44 E CB 0.047 29.731 29.700 -0.027 0.000 0.756 44 E HN 0.428 nan 8.360 nan 0.000 0.459 45 R N 0.797 121.287 120.500 -0.017 0.000 2.237 45 R HA 0.014 4.353 4.340 -0.001 0.000 0.219 45 R C 0.441 176.740 176.300 -0.003 0.000 1.080 45 R CA 0.585 56.679 56.100 -0.011 0.000 0.995 45 R CB -0.043 30.248 30.300 -0.015 0.000 0.875 45 R HN 0.090 nan 8.270 nan 0.000 0.462 46 N N 0.663 119.362 118.700 -0.000 0.000 2.818 46 N HA 0.024 4.764 4.740 -0.001 0.000 0.301 46 N C 0.307 175.820 175.510 0.004 0.000 1.821 46 N CA 0.024 53.077 53.050 0.006 0.000 0.930 46 N CB 1.510 40.006 38.487 0.015 0.000 1.263 46 N HN 0.101 nan 8.380 nan 0.000 0.487 47 S N 0.294 115.995 115.700 0.001 0.000 2.493 47 S HA -0.193 4.277 4.470 -0.001 0.000 0.243 47 S C 1.945 176.546 174.600 0.001 0.000 0.991 47 S CA 0.683 58.882 58.200 -0.001 0.000 0.957 47 S CB -0.042 63.156 63.200 -0.002 0.000 0.756 47 S HN 0.378 nan 8.310 nan 0.000 0.521 48 K N 2.380 122.783 120.400 0.004 0.000 2.103 48 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 48 K C 0.973 177.576 176.600 0.006 0.000 1.052 48 K CA 1.162 57.452 56.287 0.005 0.000 0.945 48 K CB -1.674 30.831 32.500 0.008 0.000 0.722 48 K HN 0.525 nan 8.250 nan 0.000 0.443 49 V N 1.622 121.542 119.914 0.009 0.000 2.488 49 V HA 0.215 4.334 4.120 -0.001 0.000 0.277 49 V C -0.598 175.498 176.094 0.002 0.000 1.046 49 V CA -0.996 61.310 62.300 0.009 0.000 0.986 49 V CB 0.743 32.577 31.823 0.019 0.000 0.989 49 V HN 0.164 nan 8.190 nan 0.000 0.475 50 D N 5.352 125.751 120.400 -0.003 0.000 2.295 50 D HA 0.400 5.040 4.640 -0.001 0.000 0.248 50 D C -1.579 174.712 176.300 -0.014 0.000 1.154 50 D CA -1.935 52.059 54.000 -0.009 0.000 0.857 50 D CB 1.926 42.719 40.800 -0.012 0.000 1.117 50 D HN 0.367 nan 8.370 nan 0.000 0.468 51 P HA -0.068 nan 4.420 nan 0.000 0.218 51 P C 1.256 178.541 177.300 -0.026 0.000 1.146 51 P CA 1.007 64.097 63.100 -0.017 0.000 0.813 51 P CB 0.225 31.916 31.700 -0.016 0.000 0.778 52 G N -0.147 108.636 108.800 -0.028 0.000 2.422 52 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 52 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 52 G C 1.305 176.179 174.900 -0.043 0.000 1.140 52 G CA 0.312 45.392 45.100 -0.033 0.000 0.775 52 G HN 0.303 nan 8.290 nan 0.000 0.545 53 E N -0.012 120.162 120.200 -0.044 0.000 2.478 53 E HA 0.039 4.388 4.350 -0.001 0.000 0.198 53 E C 0.354 176.893 176.600 -0.101 0.000 1.046 53 E CA -0.340 56.025 56.400 -0.059 0.000 0.870 53 E CB 0.256 29.932 29.700 -0.040 0.000 0.818 53 E HN 0.182 nan 8.360 nan 0.000 0.527 54 V N 3.209 123.067 119.914 -0.094 0.000 2.416 54 V HA -0.086 4.034 4.120 -0.001 0.000 0.260 54 V C 1.495 177.460 176.094 -0.214 0.000 1.018 54 V CA 0.464 62.681 62.300 -0.137 0.000 1.120 54 V CB 0.058 31.841 31.823 -0.066 0.000 1.081 54 V HN 0.189 nan 8.190 nan 0.000 0.474 55 E N 2.625 122.581 120.200 -0.406 0.000 2.049 55 E HA -0.146 4.204 4.350 -0.001 0.000 0.198 55 E C 0.613 177.019 176.600 -0.323 0.000 1.007 55 E CA 1.499 57.634 56.400 -0.442 0.000 0.809 55 E CB 0.258 29.508 29.700 -0.750 0.000 0.749 55 E HN 0.893 nan 8.360 nan 0.000 0.450 56 D N -1.987 118.181 120.400 -0.387 0.000 2.736 56 D HA 0.183 4.823 4.640 -0.001 0.000 0.223 56 D C -1.600 174.780 176.300 0.135 0.000 1.231 56 D CA -0.498 53.490 54.000 -0.020 0.000 0.818 56 D CB 1.882 42.786 40.800 0.174 0.000 1.587 56 D HN -0.281 nan 8.370 nan 0.000 0.463 57 V N 3.979 123.979 119.914 0.143 0.000 2.294 57 V HA 0.394 4.514 4.120 -0.001 0.000 0.272 57 V C 0.109 176.353 176.094 0.250 0.000 1.027 57 V CA -0.556 61.861 62.300 0.194 0.000 0.823 57 V CB 0.736 32.621 31.823 0.104 0.000 1.030 57 V HN 0.482 nan 8.190 nan 0.000 0.457 58 I N 4.924 125.676 120.570 0.304 0.000 2.287 58 I HA 0.265 4.435 4.170 -0.001 0.000 0.290 58 I C 0.007 176.325 176.117 0.335 0.000 1.069 58 I CA -0.015 61.444 61.300 0.266 0.000 1.237 58 I CB 0.550 38.664 38.000 0.190 0.000 1.418 58 I HN 0.573 nan 8.210 nan 0.000 0.481 59 W N 5.370 126.707 121.300 0.062 0.000 2.436 59 W HA 0.611 5.271 4.660 -0.000 0.000 0.347 59 W C 0.077 176.622 176.519 0.042 0.000 1.136 59 W CA -0.743 56.633 57.345 0.051 0.000 1.286 59 W CB 2.261 31.749 29.460 0.047 0.000 1.253 59 W HN 0.439 nan 8.180 nan 0.000 0.617 60 G N 1.551 110.186 108.800 -0.276 0.000 2.415 60 G HA2 0.578 4.538 3.960 -0.001 0.000 0.327 60 G HA3 0.578 4.538 3.960 -0.001 0.000 0.327 60 G C -1.766 173.093 174.900 -0.069 0.000 1.182 60 G CA -0.185 44.820 45.100 -0.159 0.000 0.924 60 G HN 0.575 nan 8.290 nan 0.000 0.470 61 C N 1.528 120.847 119.300 0.031 0.000 3.284 61 C HA 0.530 4.989 4.460 -0.001 0.000 0.338 61 C C 0.816 175.858 174.990 0.086 0.000 1.237 61 C CA -0.329 58.740 59.018 0.085 0.000 1.276 61 C CB 1.207 29.042 27.740 0.159 0.000 1.601 61 C HN 0.585 nan 8.230 nan 0.000 0.494 62 V N 1.666 121.649 119.914 0.116 0.000 3.050 62 V HA 0.274 4.394 4.120 -0.001 0.000 0.223 62 V C 1.232 177.411 176.094 0.140 0.000 1.162 62 V CA 0.395 62.771 62.300 0.126 0.000 1.247 62 V CB -0.539 31.396 31.823 0.186 0.000 1.125 62 V HN 0.818 nan 8.190 nan 0.000 0.508 63 N N 2.207 121.012 118.700 0.175 0.000 3.103 63 N HA 0.022 4.762 4.740 -0.001 0.000 0.305 63 N C -0.045 175.555 175.510 0.149 0.000 1.232 63 N CA 0.105 53.256 53.050 0.167 0.000 1.190 63 N CB -0.171 38.427 38.487 0.186 0.000 1.461 63 N HN 0.552 nan 8.380 nan 0.000 0.538 64 Q N 0.929 120.811 119.800 0.137 0.000 2.489 64 Q HA 0.060 4.399 4.340 -0.001 0.000 0.231 64 Q C -0.194 175.898 176.000 0.155 0.000 1.273 64 Q CA 0.348 56.235 55.803 0.141 0.000 0.898 64 Q CB 0.359 29.175 28.738 0.130 0.000 1.545 64 Q HN 0.256 nan 8.270 nan 0.000 0.538 65 T N 0.445 115.092 114.554 0.154 0.000 2.840 65 T HA 0.457 4.807 4.350 -0.001 0.000 0.317 65 T C 0.058 174.825 174.700 0.111 0.000 1.401 65 T CA -0.470 61.726 62.100 0.161 0.000 1.028 65 T CB 0.652 69.636 68.868 0.194 0.000 1.317 65 T HN 0.631 nan 8.240 nan 0.000 0.495 66 L N 0.671 121.941 121.223 0.077 0.000 5.531 66 L HA -0.341 3.999 4.340 -0.001 0.000 0.053 66 L C 2.048 178.912 176.870 -0.011 0.000 2.831 66 L CA 1.748 56.589 54.840 0.003 0.000 1.552 66 L CB -1.396 40.648 42.059 -0.026 0.000 2.889 66 L HN 0.820 nan 8.230 nan 0.000 0.964 67 E N -0.375 119.814 120.200 -0.019 0.000 2.058 67 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 67 E C 1.755 178.377 176.600 0.037 0.000 0.997 67 E CA 1.950 58.344 56.400 -0.010 0.000 0.801 67 E CB -0.135 29.558 29.700 -0.011 0.000 0.746 67 E HN 0.510 nan 8.360 nan 0.000 0.450 68 Q N 0.133 119.976 119.800 0.070 0.000 2.365 68 Q HA 0.127 4.466 4.340 -0.001 0.000 0.203 68 Q C 0.521 176.605 176.000 0.139 0.000 0.929 68 Q CA -0.145 55.724 55.803 0.110 0.000 0.948 68 Q CB 0.960 29.771 28.738 0.121 0.000 1.043 68 Q HN 0.072 nan 8.270 nan 0.000 0.505 69 G N -0.957 107.932 108.800 0.149 0.000 2.535 69 G HA2 0.213 4.173 3.960 -0.001 0.000 0.303 69 G HA3 0.213 4.173 3.960 -0.001 0.000 0.303 69 G C -1.119 173.990 174.900 0.349 0.000 1.237 69 G CA -0.597 44.645 45.100 0.236 0.000 0.986 69 G HN 0.428 nan 8.290 nan 0.000 0.494 70 W N -0.664 120.654 121.300 0.030 0.000 5.721 70 W HA -0.177 4.483 4.660 -0.001 0.000 0.406 70 W C 0.833 177.364 176.519 0.019 0.000 1.576 70 W CA 0.396 57.753 57.345 0.020 0.000 0.977 70 W CB -1.837 27.629 29.460 0.009 0.000 2.771 70 W HN 1.031 nan 8.180 nan 0.000 1.435 71 N N 0.084 118.877 118.700 0.154 0.000 2.573 71 N HA -0.247 4.493 4.740 -0.001 0.000 0.280 71 N C 0.786 176.365 175.510 0.115 0.000 1.187 71 N CA 1.029 54.145 53.050 0.109 0.000 0.717 71 N CB -0.878 37.645 38.487 0.060 0.000 0.899 71 N HN 0.577 nan 8.380 nan 0.000 0.546 72 I N 1.008 121.653 120.570 0.125 0.000 2.567 72 I HA -0.192 3.977 4.170 -0.001 0.000 0.257 72 I C 1.950 178.068 176.117 0.003 0.000 1.184 72 I CA 1.520 62.870 61.300 0.082 0.000 1.451 72 I CB -0.194 37.880 38.000 0.123 0.000 1.089 72 I HN 0.671 nan 8.210 nan 0.000 0.441 73 A N 0.915 123.771 122.820 0.059 0.000 1.940 73 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 73 A C 2.307 179.855 177.584 -0.061 0.000 1.176 73 A CA 2.034 54.079 52.037 0.014 0.000 0.631 73 A CB -0.510 18.584 19.000 0.156 0.000 0.814 73 A HN 0.465 nan 8.150 nan 0.000 0.446 74 R N -1.061 119.431 120.500 -0.013 0.000 2.100 74 R HA 0.108 4.447 4.340 -0.001 0.000 0.220 74 R C 1.861 178.132 176.300 -0.048 0.000 1.091 74 R CA 1.308 57.392 56.100 -0.026 0.000 0.986 74 R CB -0.411 29.890 30.300 0.000 0.000 0.888 74 R HN 0.382 nan 8.270 nan 0.000 0.444 75 M N -0.058 119.525 119.600 -0.029 0.000 2.446 75 M HA 0.031 4.511 4.480 -0.001 0.000 0.263 75 M C 1.785 178.038 176.300 -0.077 0.000 1.066 75 M CA 1.527 56.808 55.300 -0.032 0.000 1.087 75 M CB -0.821 31.781 32.600 0.003 0.000 1.406 75 M HN 0.320 nan 8.290 nan 0.000 0.459 76 A N -1.426 121.311 122.820 -0.139 0.000 1.973 76 A HA 0.058 4.378 4.320 -0.001 0.000 0.210 76 A C 2.284 179.757 177.584 -0.185 0.000 1.200 76 A CA 1.039 52.955 52.037 -0.202 0.000 0.707 76 A CB -0.496 18.270 19.000 -0.390 0.000 0.862 76 A HN 0.395 nan 8.150 nan 0.000 0.461 77 S N -0.320 115.278 115.700 -0.170 0.000 2.474 77 S HA 0.011 4.480 4.470 -0.001 0.000 0.235 77 S C 1.631 176.204 174.600 -0.046 0.000 0.997 77 S CA 0.866 58.999 58.200 -0.113 0.000 0.949 77 S CB -0.485 62.667 63.200 -0.080 0.000 0.766 77 S HN 0.482 nan 8.310 nan 0.000 0.517 78 L N 0.265 121.460 121.223 -0.047 0.000 2.418 78 L HA 0.229 4.569 4.340 -0.001 0.000 0.218 78 L C 1.593 178.474 176.870 0.018 0.000 1.125 78 L CA 0.541 55.376 54.840 -0.010 0.000 0.835 78 L CB -0.185 41.830 42.059 -0.075 0.000 0.953 78 L HN 0.348 nan 8.230 nan 0.000 0.454 79 M N -0.325 119.266 119.600 -0.016 0.000 2.637 79 M HA 0.143 4.623 4.480 -0.001 0.000 0.286 79 M C 0.344 176.641 176.300 -0.006 0.000 1.246 79 M CA -0.011 55.286 55.300 -0.005 0.000 0.978 79 M CB -0.041 32.549 32.600 -0.018 0.000 1.417 79 M HN 0.191 nan 8.290 nan 0.000 0.487 80 T N -3.432 111.117 114.554 -0.008 0.000 2.676 80 T HA 0.266 4.616 4.350 -0.001 0.000 0.269 80 T C 0.814 175.512 174.700 -0.003 0.000 0.952 80 T CA -0.781 61.310 62.100 -0.015 0.000 1.040 80 T CB 0.950 69.791 68.868 -0.044 0.000 1.352 80 T HN 0.289 nan 8.240 nan 0.000 0.554 81 Q N 0.146 119.940 119.800 -0.011 0.000 2.403 81 Q HA 0.146 4.485 4.340 -0.001 0.000 0.203 81 Q C 0.286 176.279 176.000 -0.012 0.000 0.932 81 Q CA 0.009 55.805 55.803 -0.012 0.000 0.945 81 Q CB -0.284 28.445 28.738 -0.015 0.000 1.045 81 Q HN 0.569 nan 8.270 nan 0.000 0.511 82 I N 3.996 124.562 120.570 -0.006 0.000 2.505 82 I HA 0.195 4.365 4.170 -0.001 0.000 0.287 82 I C -2.070 174.062 176.117 0.025 0.000 1.104 82 I CA -2.313 58.986 61.300 -0.001 0.000 1.387 82 I CB -0.129 37.867 38.000 -0.006 0.000 1.404 82 I HN -0.102 nan 8.210 nan 0.000 0.528 83 P HA 0.041 nan 4.420 nan 0.000 0.270 83 P C 0.736 178.101 177.300 0.108 0.000 1.227 83 P CA 0.082 63.181 63.100 -0.002 0.000 0.788 83 P CB 0.334 32.016 31.700 -0.031 0.000 0.926 84 H N -0.746 118.313 119.070 -0.018 0.000 2.546 84 H HA -0.076 4.479 4.556 -0.001 0.000 0.277 84 H C 1.550 176.869 175.328 -0.014 0.000 1.004 84 H CA 1.158 57.198 56.048 -0.014 0.000 1.231 84 H CB -0.206 29.551 29.762 -0.009 0.000 1.382 84 H HN 0.515 nan 8.280 nan 0.000 0.580 85 T N -1.705 112.906 114.554 0.094 0.000 3.035 85 T HA -0.016 4.334 4.350 -0.001 0.000 0.268 85 T C 1.129 175.840 174.700 0.018 0.000 1.109 85 T CA 0.035 62.159 62.100 0.040 0.000 1.119 85 T CB 0.065 68.938 68.868 0.009 0.000 0.900 85 T HN -0.022 nan 8.240 nan 0.000 0.503 86 S N 1.306 117.016 115.700 0.017 0.000 2.601 86 S HA 0.720 5.189 4.470 -0.001 0.000 0.271 86 S C 0.431 175.033 174.600 0.005 0.000 1.305 86 S CA -0.650 57.545 58.200 -0.008 0.000 1.022 86 S CB 1.164 64.353 63.200 -0.017 0.000 0.940 86 S HN 0.749 nan 8.310 nan 0.000 0.525 87 A N 0.976 123.796 122.820 -0.000 0.000 2.247 87 A HA 0.914 5.234 4.320 -0.001 0.000 0.313 87 A C -0.264 177.343 177.584 0.038 0.000 1.109 87 A CA -0.532 51.518 52.037 0.021 0.000 0.890 87 A CB 0.614 19.633 19.000 0.032 0.000 1.239 87 A HN 1.268 nan 8.150 nan 0.000 0.506 88 A N 0.089 122.939 122.820 0.051 0.000 2.532 88 A HA 0.601 4.920 4.320 -0.001 0.000 0.296 88 A C -1.004 176.628 177.584 0.080 0.000 1.058 88 A CA -0.365 51.715 52.037 0.071 0.000 0.729 88 A CB 0.781 19.804 19.000 0.039 0.000 1.285 88 A HN 1.235 nan 8.150 nan 0.000 0.396 89 Q N 0.305 120.174 119.800 0.114 0.000 2.397 89 Q HA 0.810 5.150 4.340 -0.001 0.000 0.275 89 Q C -1.134 174.950 176.000 0.139 0.000 1.090 89 Q CA -0.860 55.006 55.803 0.105 0.000 0.809 89 Q CB 2.082 30.876 28.738 0.094 0.000 1.362 89 Q HN 0.390 nan 8.270 nan 0.000 0.431 90 T N 1.649 116.274 114.554 0.119 0.000 2.821 90 T HA 0.382 4.732 4.350 -0.001 0.000 0.307 90 T C -0.365 174.392 174.700 0.095 0.000 1.034 90 T CA -0.515 61.670 62.100 0.141 0.000 0.953 90 T CB 0.790 69.743 68.868 0.142 0.000 0.968 90 T HN 0.428 nan 8.240 nan 0.000 0.462 91 V N 3.191 123.155 119.914 0.082 0.000 2.498 91 V HA 0.574 4.694 4.120 -0.001 0.000 0.279 91 V C 0.440 176.551 176.094 0.028 0.000 1.048 91 V CA -0.452 61.874 62.300 0.043 0.000 0.967 91 V CB 1.597 33.435 31.823 0.025 0.000 0.988 91 V HN 0.862 nan 8.190 nan 0.000 0.473 92 S N 5.057 120.770 115.700 0.021 0.000 2.561 92 S HA 0.647 5.117 4.470 -0.001 0.000 0.303 92 S C -0.218 174.380 174.600 -0.003 0.000 1.110 92 S CA -0.747 57.462 58.200 0.015 0.000 1.034 92 S CB 0.723 63.942 63.200 0.032 0.000 1.010 92 S HN 0.809 nan 8.310 nan 0.000 0.482 93 R N 5.337 125.825 120.500 -0.019 0.000 2.522 93 R HA 0.317 4.657 4.340 -0.001 0.000 0.314 93 R C 0.194 176.467 176.300 -0.046 0.000 1.178 93 R CA -0.051 56.031 56.100 -0.030 0.000 1.294 93 R CB -0.607 29.670 30.300 -0.038 0.000 1.345 93 R HN 0.916 nan 8.270 nan 0.000 0.710 94 L N -1.470 119.723 121.223 -0.050 0.000 6.223 94 L HA -0.542 3.797 4.340 -0.001 0.000 0.053 94 L C 1.502 178.312 176.870 -0.099 0.000 2.244 94 L CA 1.695 56.472 54.840 -0.105 0.000 1.647 94 L CB -1.467 40.503 42.059 -0.148 0.000 2.769 94 L HN 0.415 nan 8.230 nan 0.000 1.016 95 C N -0.091 119.137 119.300 -0.120 0.000 2.413 95 C HA -0.081 4.379 4.460 -0.001 0.000 0.276 95 C C 2.101 177.096 174.990 0.007 0.000 1.248 95 C CA 0.818 59.836 59.018 -0.001 0.000 1.742 95 C CB -1.717 26.098 27.740 0.126 0.000 2.017 95 C HN 0.852 nan 8.230 nan 0.000 0.481 96 G N 0.054 108.839 108.800 -0.025 0.000 3.327 96 G HA2 0.169 4.129 3.960 -0.001 0.000 0.240 96 G HA3 0.169 4.129 3.960 -0.001 0.000 0.240 96 G C 1.332 176.187 174.900 -0.076 0.000 1.222 96 G CA 0.414 45.485 45.100 -0.047 0.000 0.871 96 G HN 0.502 nan 8.290 nan 0.000 0.525 97 S N 0.605 116.266 115.700 -0.065 0.000 2.354 97 S HA -0.203 4.267 4.470 -0.001 0.000 0.219 97 S C 2.622 177.162 174.600 -0.100 0.000 1.035 97 S CA 1.638 59.797 58.200 -0.068 0.000 1.037 97 S CB -0.383 62.789 63.200 -0.046 0.000 0.956 97 S HN 0.469 nan 8.310 nan 0.000 0.428 98 S N 0.839 116.462 115.700 -0.128 0.000 2.387 98 S HA -0.142 4.328 4.470 -0.001 0.000 0.230 98 S C 1.910 176.426 174.600 -0.140 0.000 1.035 98 S CA 1.675 59.772 58.200 -0.171 0.000 1.014 98 S CB -0.396 62.681 63.200 -0.204 0.000 0.836 98 S HN 0.508 nan 8.310 nan 0.000 0.466 99 M N 0.492 120.009 119.600 -0.139 0.000 2.132 99 M HA -0.064 4.415 4.480 -0.001 0.000 0.263 99 M C 2.075 178.169 176.300 -0.342 0.000 1.065 99 M CA 1.643 56.829 55.300 -0.190 0.000 1.122 99 M CB -0.270 32.223 32.600 -0.179 0.000 1.365 99 M HN 0.260 nan 8.290 nan 0.000 0.411 100 S N 0.717 116.248 115.700 -0.282 0.000 2.399 100 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 100 S C 1.961 176.488 174.600 -0.123 0.000 1.022 100 S CA 1.118 59.165 58.200 -0.255 0.000 0.983 100 S CB -0.453 62.672 63.200 -0.126 0.000 0.803 100 S HN 0.679 nan 8.310 nan 0.000 0.480 101 A N 1.456 124.223 122.820 -0.088 0.000 1.902 101 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 101 A C 2.091 179.674 177.584 -0.002 0.000 1.181 101 A CA 1.425 53.448 52.037 -0.024 0.000 0.623 101 A CB -0.744 18.240 19.000 -0.027 0.000 0.818 101 A HN 0.442 nan 8.150 nan 0.000 0.443 102 L N -0.283 120.933 121.223 -0.012 0.000 2.042 102 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 102 L C 2.249 179.188 176.870 0.115 0.000 1.076 102 L CA 2.443 57.319 54.840 0.061 0.000 0.749 102 L CB -0.932 41.189 42.059 0.103 0.000 0.893 102 L HN 0.597 nan 8.230 nan 0.000 0.432 103 H N -1.702 117.341 119.070 -0.045 0.000 2.326 103 H HA -0.126 4.430 4.556 -0.001 0.000 0.301 103 H C 1.940 177.209 175.328 -0.098 0.000 1.081 103 H CA 1.340 57.345 56.048 -0.072 0.000 1.334 103 H CB -0.091 29.635 29.762 -0.060 0.000 1.385 103 H HN 0.373 nan 8.280 nan 0.000 0.504 104 T N 0.713 115.298 114.554 0.051 0.000 2.699 104 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 104 T C 2.281 176.883 174.700 -0.164 0.000 1.036 104 T CA 1.132 63.215 62.100 -0.029 0.000 1.147 104 T CB -0.346 68.521 68.868 -0.001 0.000 0.862 104 T HN 0.446 nan 8.240 nan 0.000 0.446 105 A N 1.417 124.102 122.820 -0.225 0.000 1.854 105 A HA 0.289 4.609 4.320 -0.001 0.000 0.214 105 A C 2.704 179.938 177.584 -0.584 0.000 1.192 105 A CA 1.669 53.335 52.037 -0.617 0.000 0.611 105 A CB -1.277 17.505 19.000 -0.364 0.000 0.832 105 A HN 0.486 nan 8.150 nan 0.000 0.442 106 A N -0.558 122.109 122.820 -0.255 0.000 1.892 106 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 106 A C 2.122 179.600 177.584 -0.177 0.000 1.188 106 A CA 2.015 53.951 52.037 -0.168 0.000 0.631 106 A CB -0.751 18.195 19.000 -0.089 0.000 0.822 106 A HN 0.650 nan 8.150 nan 0.000 0.447 107 Q N -1.094 118.610 119.800 -0.161 0.000 2.224 107 Q HA 0.014 4.354 4.340 -0.001 0.000 0.203 107 Q C 2.250 178.174 176.000 -0.127 0.000 0.970 107 Q CA 1.034 56.763 55.803 -0.124 0.000 0.865 107 Q CB -0.309 28.373 28.738 -0.092 0.000 0.922 107 Q HN 0.715 nan 8.270 nan 0.000 0.445 108 A N 0.299 122.985 122.820 -0.223 0.000 2.014 108 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 108 A C 1.865 179.398 177.584 -0.085 0.000 1.163 108 A CA 0.780 52.709 52.037 -0.180 0.000 0.652 108 A CB -0.279 18.505 19.000 -0.360 0.000 0.808 108 A HN 0.284 nan 8.150 nan 0.000 0.449 109 I N -0.984 119.493 120.570 -0.155 0.000 2.235 109 I HA -0.210 3.960 4.170 -0.001 0.000 0.241 109 I C 2.514 178.640 176.117 0.016 0.000 1.085 109 I CA 1.171 62.479 61.300 0.013 0.000 1.378 109 I CB -0.391 37.609 38.000 -0.000 0.000 1.076 109 I HN 0.251 nan 8.210 nan 0.000 0.415 110 M N 0.452 120.036 119.600 -0.027 0.000 2.267 110 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 110 M C 1.757 178.054 176.300 -0.005 0.000 1.063 110 M CA 1.976 57.264 55.300 -0.019 0.000 1.090 110 M CB -0.805 31.770 32.600 -0.042 0.000 1.392 110 M HN 0.367 nan 8.290 nan 0.000 0.422 111 T N -2.934 111.619 114.554 -0.001 0.000 3.206 111 T HA 0.424 4.774 4.350 -0.001 0.000 0.253 111 T C 1.214 175.933 174.700 0.031 0.000 1.042 111 T CA 0.161 62.267 62.100 0.010 0.000 0.931 111 T CB -0.132 68.738 68.868 0.004 0.000 1.029 111 T HN 0.603 nan 8.240 nan 0.000 0.564 112 G N 2.322 111.149 108.800 0.046 0.000 2.249 112 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.273 112 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.273 112 G C 0.275 175.223 174.900 0.080 0.000 1.036 112 G CA -0.031 45.105 45.100 0.061 0.000 0.824 112 G HN 0.574 nan 8.290 nan 0.000 0.504 113 N N 0.886 119.655 118.700 0.115 0.000 2.538 113 N HA 0.480 5.220 4.740 -0.001 0.000 0.291 113 N C 0.713 176.388 175.510 0.275 0.000 1.323 113 N CA 0.916 54.054 53.050 0.147 0.000 0.934 113 N CB 0.806 39.368 38.487 0.126 0.000 1.255 113 N HN 1.339 nan 8.380 nan 0.000 0.509 114 G N -0.131 108.815 108.800 0.243 0.000 2.312 114 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.347 114 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.347 114 G C -0.737 174.335 174.900 0.286 0.000 1.564 114 G CA -0.565 44.672 45.100 0.229 0.000 0.981 114 G HN 0.035 nan 8.290 nan 0.000 0.678 115 D N -1.238 119.223 120.400 0.102 0.000 2.482 115 D HA 0.200 4.840 4.640 -0.001 0.000 0.251 115 D C 0.550 176.935 176.300 0.141 0.000 1.073 115 D CA 0.749 54.826 54.000 0.128 0.000 0.892 115 D CB 1.800 42.629 40.800 0.049 0.000 1.202 115 D HN 0.317 nan 8.370 nan 0.000 0.496 116 V N 1.787 121.687 119.914 -0.024 0.000 2.577 116 V HA 0.414 4.533 4.120 -0.001 0.000 0.303 116 V C -1.104 174.876 176.094 -0.191 0.000 1.042 116 V CA -0.668 61.637 62.300 0.009 0.000 0.872 116 V CB 1.852 33.657 31.823 -0.029 0.000 0.998 116 V HN -0.126 nan 8.190 nan 0.000 0.423 117 F N 2.726 122.711 119.950 0.058 0.000 2.603 117 F HA 0.751 5.277 4.527 -0.001 0.000 0.317 117 F C -0.174 175.679 175.800 0.089 0.000 1.066 117 F CA -1.060 56.983 58.000 0.072 0.000 0.941 117 F CB 2.354 41.400 39.000 0.076 0.000 1.291 117 F HN 0.145 nan 8.300 nan 0.000 0.472 118 V N 3.375 123.466 119.914 0.295 0.000 2.357 118 V HA 0.499 4.619 4.120 -0.001 0.000 0.281 118 V C -0.572 175.715 176.094 0.321 0.000 1.015 118 V CA -0.761 61.691 62.300 0.253 0.000 0.827 118 V CB 1.211 33.145 31.823 0.185 0.000 1.018 118 V HN 0.628 nan 8.190 nan 0.000 0.432 119 V N 2.177 122.259 119.914 0.280 0.000 2.975 119 V HA 1.153 5.273 4.120 -0.001 0.000 0.318 119 V C 0.438 176.607 176.094 0.125 0.000 1.077 119 V CA 0.138 62.574 62.300 0.226 0.000 1.000 119 V CB 1.430 33.332 31.823 0.132 0.000 1.066 119 V HN 1.123 nan 8.190 nan 0.000 0.452 120 G N -0.229 108.462 108.800 -0.182 0.000 2.333 120 G HA2 0.678 4.638 3.960 -0.001 0.000 0.288 120 G HA3 0.678 4.638 3.960 -0.001 0.000 0.288 120 G C -0.513 173.601 174.900 -1.309 0.000 1.286 120 G CA 0.150 44.806 45.100 -0.740 0.000 0.865 120 G HN 1.902 nan 8.290 nan 0.000 0.506 121 G N -2.132 105.675 108.800 -1.655 0.000 2.601 121 G HA2 0.764 4.723 3.960 -0.001 0.000 0.291 121 G HA3 0.764 4.723 3.960 -0.001 0.000 0.291 121 G C -1.901 172.577 174.900 -0.704 0.000 1.456 121 G CA 0.361 44.682 45.100 -1.298 0.000 0.804 121 G HN 1.844 nan 8.290 nan 0.000 0.499 122 V N -0.612 119.153 119.914 -0.248 0.000 3.087 122 V HA 0.907 5.027 4.120 -0.001 0.000 0.306 122 V C -1.813 174.303 176.094 0.036 0.000 1.187 122 V CA -0.756 61.576 62.300 0.054 0.000 0.999 122 V CB 2.392 34.449 31.823 0.390 0.000 1.049 122 V HN 1.073 nan 8.190 nan 0.000 0.431 123 E N 2.951 123.146 120.200 -0.007 0.000 2.551 123 E HA 0.297 4.647 4.350 -0.001 0.000 0.321 123 E C -1.451 175.103 176.600 -0.076 0.000 0.975 123 E CA -0.346 56.038 56.400 -0.027 0.000 0.784 123 E CB 0.532 30.184 29.700 -0.079 0.000 1.493 123 E HN 0.750 nan 8.360 nan 0.000 0.385 124 H N 6.575 125.579 119.070 -0.110 0.000 2.820 124 H HA 0.216 4.771 4.556 -0.001 0.000 0.248 124 H C 0.743 175.974 175.328 -0.161 0.000 1.714 124 H CA 0.064 56.007 56.048 -0.174 0.000 1.334 124 H CB 0.260 29.902 29.762 -0.199 0.000 1.693 124 H HN 0.695 nan 8.280 nan 0.000 0.548 125 M N 1.462 120.977 119.600 -0.143 0.000 2.446 125 M HA -0.085 4.395 4.480 -0.001 0.000 0.263 125 M C 2.273 178.555 176.300 -0.030 0.000 1.066 125 M CA 1.203 56.427 55.300 -0.127 0.000 1.087 125 M CB 0.057 32.502 32.600 -0.259 0.000 1.406 125 M HN 0.546 nan 8.290 nan 0.000 0.459 126 G N -0.140 108.653 108.800 -0.013 0.000 2.453 126 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 126 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 126 G C 1.113 176.142 174.900 0.215 0.000 1.201 126 G CA 0.906 46.051 45.100 0.075 0.000 0.784 126 G HN 0.508 nan 8.290 nan 0.000 0.545 127 H N -0.745 118.454 119.070 0.215 0.000 2.276 127 H HA 0.112 4.668 4.556 -0.001 0.000 0.307 127 H C 0.793 176.071 175.328 -0.083 0.000 1.061 127 H CA 0.484 56.511 56.048 -0.036 0.000 1.336 127 H CB 0.144 29.769 29.762 -0.229 0.000 1.396 127 H HN 0.110 nan 8.280 nan 0.000 0.503 128 V N 3.678 123.648 119.914 0.094 0.000 2.162 128 V HA 0.022 4.141 4.120 -0.001 0.000 0.255 128 V C 0.263 176.377 176.094 0.034 0.000 1.304 128 V CA -0.517 61.782 62.300 -0.001 0.000 1.198 128 V CB -0.281 31.566 31.823 0.041 0.000 1.333 128 V HN 0.353 nan 8.190 nan 0.000 0.493 129 S N 4.282 120.001 115.700 0.032 0.000 2.573 129 S HA 0.119 4.588 4.470 -0.001 0.000 0.277 129 S C 1.399 176.059 174.600 0.100 0.000 1.346 129 S CA 0.031 58.260 58.200 0.049 0.000 1.034 129 S CB 0.599 63.840 63.200 0.069 0.000 0.879 129 S HN 0.748 nan 8.310 nan 0.000 0.528 130 M N 0.225 119.864 119.600 0.065 0.000 2.374 130 M HA 0.052 4.532 4.480 -0.001 0.000 0.264 130 M C 1.098 177.516 176.300 0.197 0.000 1.067 130 M CA 1.349 56.752 55.300 0.170 0.000 1.103 130 M CB -0.474 32.265 32.600 0.232 0.000 1.402 130 M HN 0.443 nan 8.290 nan 0.000 0.444 131 M N -0.066 119.632 119.600 0.163 0.000 2.494 131 M HA 0.175 4.654 4.480 -0.001 0.000 0.232 131 M C -0.068 176.317 176.300 0.142 0.000 1.137 131 M CA 0.265 55.651 55.300 0.143 0.000 1.012 131 M CB -1.525 31.147 32.600 0.120 0.000 1.567 131 M HN 0.329 nan 8.290 nan 0.000 0.486 132 H N 0.325 119.439 119.070 0.073 0.000 2.690 132 H HA 0.420 4.976 4.556 -0.001 0.000 0.314 132 H C 0.831 176.197 175.328 0.062 0.000 1.069 132 H CA 0.837 56.922 56.048 0.061 0.000 1.436 132 H CB 0.519 30.316 29.762 0.058 0.000 1.462 132 H HN 0.547 nan 8.280 nan 0.000 0.511 133 G N 4.069 112.585 108.800 -0.474 0.000 2.370 133 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.293 133 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.293 133 G C -0.782 174.065 174.900 -0.089 0.000 0.992 133 G CA 0.458 45.370 45.100 -0.312 0.000 1.247 133 G HN 0.605 nan 8.290 nan 0.000 0.505 134 V N 1.526 121.413 119.914 -0.046 0.000 2.376 134 V HA 0.460 4.579 4.120 -0.001 0.000 0.287 134 V C -0.302 175.790 176.094 -0.003 0.000 1.015 134 V CA -0.881 61.420 62.300 0.003 0.000 0.834 134 V CB 1.993 33.838 31.823 0.037 0.000 1.001 134 V HN 0.474 nan 8.190 nan 0.000 0.428 135 D N 5.817 126.216 120.400 -0.003 0.000 2.462 135 D HA 0.417 5.057 4.640 -0.001 0.000 0.249 135 D C -2.229 174.068 176.300 -0.005 0.000 1.117 135 D CA -1.235 52.760 54.000 -0.008 0.000 0.900 135 D CB 1.721 42.512 40.800 -0.015 0.000 1.039 135 D HN 0.341 nan 8.370 nan 0.000 0.516 136 P HA 0.091 nan 4.420 nan 0.000 0.265 136 P C -0.429 176.859 177.300 -0.020 0.000 1.193 136 P CA -0.194 62.906 63.100 0.001 0.000 0.765 136 P CB 0.454 32.160 31.700 0.009 0.000 0.823 137 N N 3.599 122.288 118.700 -0.018 0.000 2.439 137 N HA 0.185 4.925 4.740 -0.001 0.000 0.249 137 N C -1.778 173.708 175.510 -0.040 0.000 1.003 137 N CA -1.999 51.019 53.050 -0.054 0.000 0.942 137 N CB 0.641 39.113 38.487 -0.025 0.000 1.115 137 N HN 0.115 nan 8.380 nan 0.000 0.505 138 P HA -0.172 nan 4.420 nan 0.000 0.216 138 P C 0.375 177.732 177.300 0.095 0.000 1.153 138 P CA 1.521 64.607 63.100 -0.023 0.000 0.858 138 P CB 0.013 31.676 31.700 -0.062 0.000 0.789 139 H N -2.269 116.846 119.070 0.075 0.000 2.489 139 H HA -0.108 4.448 4.556 -0.001 0.000 0.295 139 H C 1.935 177.383 175.328 0.201 0.000 1.082 139 H CA 0.681 56.805 56.048 0.127 0.000 1.295 139 H CB -0.335 29.516 29.762 0.148 0.000 1.380 139 H HN 0.080 nan 8.280 nan 0.000 0.548 140 M N 0.649 120.399 119.600 0.250 0.000 2.279 140 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 140 M C 1.808 178.224 176.300 0.192 0.000 1.062 140 M CA 1.251 56.681 55.300 0.218 0.000 1.099 140 M CB 0.058 32.726 32.600 0.113 0.000 1.394 140 M HN -0.044 nan 8.290 nan 0.000 0.426 141 S N 0.007 115.785 115.700 0.130 0.000 2.515 141 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 141 S C 1.507 176.122 174.600 0.025 0.000 0.987 141 S CA 0.686 58.929 58.200 0.071 0.000 0.936 141 S CB -0.433 62.796 63.200 0.048 0.000 0.766 141 S HN 0.505 nan 8.310 nan 0.000 0.528 142 L N 0.049 121.273 121.223 0.002 0.000 2.418 142 L HA 0.204 4.544 4.340 -0.001 0.000 0.218 142 L C 0.691 177.282 176.870 -0.465 0.000 1.125 142 L CA 1.421 56.108 54.840 -0.255 0.000 0.835 142 L CB -0.283 41.541 42.059 -0.392 0.000 0.953 142 L HN 0.269 nan 8.230 nan 0.000 0.454 143 Y N -1.572 118.742 120.300 0.022 0.000 2.432 143 Y HA 0.690 5.240 4.550 -0.001 0.000 0.252 143 Y C 0.709 176.616 175.900 0.013 0.000 1.097 143 Y CA -0.012 58.096 58.100 0.015 0.000 1.250 143 Y CB 0.057 38.527 38.460 0.016 0.000 1.245 143 Y HN 0.053 nan 8.280 nan 0.000 0.522 144 A N 0.155 123.062 122.820 0.144 0.000 2.515 144 A HA 0.849 5.169 4.320 -0.001 0.000 0.299 144 A C -1.485 176.132 177.584 0.056 0.000 1.179 144 A CA -0.504 51.586 52.037 0.087 0.000 0.656 144 A CB 0.085 19.138 19.000 0.089 0.000 1.306 144 A HN 0.081 nan 8.150 nan 0.000 0.459 145 A N 0.182 123.025 122.820 0.038 0.000 2.274 145 A HA 0.549 4.868 4.320 -0.001 0.000 0.309 145 A C 0.879 178.480 177.584 0.028 0.000 1.226 145 A CA 0.159 52.211 52.037 0.025 0.000 0.853 145 A CB 0.438 19.446 19.000 0.012 0.000 1.146 145 A HN 0.958 nan 8.150 nan 0.000 0.518 146 K N 2.556 122.973 120.400 0.030 0.000 2.152 146 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 146 K C 1.780 178.395 176.600 0.025 0.000 1.048 146 K CA 1.757 58.063 56.287 0.031 0.000 0.933 146 K CB -0.167 32.352 32.500 0.030 0.000 0.721 146 K HN 0.785 nan 8.250 nan 0.000 0.447 147 A N 0.462 123.292 122.820 0.018 0.000 1.972 147 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 147 A C 2.026 179.609 177.584 -0.001 0.000 1.169 147 A CA 1.857 53.901 52.037 0.010 0.000 0.635 147 A CB -0.471 18.531 19.000 0.003 0.000 0.810 147 A HN 0.368 nan 8.150 nan 0.000 0.446 148 S N -0.315 115.386 115.700 0.001 0.000 2.465 148 S HA -0.061 4.409 4.470 -0.001 0.000 0.241 148 S C 1.884 176.485 174.600 0.000 0.000 1.000 148 S CA 0.882 59.079 58.200 -0.005 0.000 0.964 148 S CB -0.400 62.803 63.200 0.005 0.000 0.763 148 S HN 0.784 nan 8.310 nan 0.000 0.512 149 G N 1.054 109.863 108.800 0.014 0.000 2.403 149 G HA2 0.002 3.962 3.960 -0.001 0.000 0.216 149 G HA3 0.002 3.962 3.960 -0.001 0.000 0.216 149 G C 0.507 175.425 174.900 0.030 0.000 1.154 149 G CA -0.005 45.110 45.100 0.024 0.000 0.784 149 G HN 0.407 nan 8.290 nan 0.000 0.538 150 M N 2.091 121.706 119.600 0.025 0.000 2.429 150 M HA 0.145 4.624 4.480 -0.001 0.000 0.334 150 M C 1.305 177.581 176.300 -0.041 0.000 1.560 150 M CA -0.338 54.982 55.300 0.032 0.000 1.291 150 M CB 1.148 33.776 32.600 0.046 0.000 1.754 150 M HN 0.075 nan 8.290 nan 0.000 0.456 151 M N 1.636 121.248 119.600 0.020 0.000 2.143 151 M HA -0.153 4.327 4.480 -0.001 0.000 0.258 151 M C 2.022 178.132 176.300 -0.315 0.000 1.071 151 M CA 1.969 57.292 55.300 0.037 0.000 1.088 151 M CB -1.699 31.067 32.600 0.276 0.000 1.360 151 M HN 0.846 nan 8.290 nan 0.000 0.404 152 G N 0.418 108.846 108.800 -0.619 0.000 2.418 152 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.217 152 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.217 152 G C 1.696 175.866 174.900 -1.217 0.000 1.158 152 G CA 0.495 44.509 45.100 -1.809 0.000 0.771 152 G HN 0.437 nan 8.290 nan 0.000 0.545 153 L N 1.204 122.059 121.223 -0.613 0.000 2.156 153 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 153 L C 3.240 179.937 176.870 -0.288 0.000 1.095 153 L CA 1.570 56.212 54.840 -0.330 0.000 0.770 153 L CB -0.903 41.069 42.059 -0.143 0.000 0.914 153 L HN 0.413 nan 8.230 nan 0.000 0.439 154 T N -2.714 111.672 114.554 -0.280 0.000 3.007 154 T HA -0.043 4.307 4.350 -0.001 0.000 0.270 154 T C 1.779 176.339 174.700 -0.233 0.000 1.107 154 T CA 0.893 62.881 62.100 -0.185 0.000 1.118 154 T CB -0.073 68.732 68.868 -0.106 0.000 0.889 154 T HN 0.310 nan 8.240 nan 0.000 0.506 155 A N 1.427 123.971 122.820 -0.459 0.000 1.935 155 A HA 0.099 4.419 4.320 -0.001 0.000 0.214 155 A C 2.455 179.859 177.584 -0.299 0.000 1.178 155 A CA 0.604 52.352 52.037 -0.481 0.000 0.640 155 A CB -0.262 18.054 19.000 -1.140 0.000 0.825 155 A HN 0.389 nan 8.150 nan 0.000 0.447 156 E N -0.339 119.680 120.200 -0.302 0.000 2.051 156 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 156 E C 2.000 178.541 176.600 -0.098 0.000 0.991 156 E CA 1.494 57.797 56.400 -0.162 0.000 0.799 156 E CB -0.476 29.144 29.700 -0.133 0.000 0.748 156 E HN 0.718 nan 8.360 nan 0.000 0.449 157 M N 0.431 119.971 119.600 -0.099 0.000 2.082 157 M HA -0.192 4.288 4.480 -0.001 0.000 0.258 157 M C 2.231 178.516 176.300 -0.027 0.000 1.069 157 M CA 1.454 56.720 55.300 -0.058 0.000 1.102 157 M CB -0.077 32.488 32.600 -0.058 0.000 1.336 157 M HN 0.052 nan 8.290 nan 0.000 0.404 158 L N -0.557 120.651 121.223 -0.025 0.000 2.201 158 L HA -0.087 4.253 4.340 -0.001 0.000 0.212 158 L C 2.420 179.323 176.870 0.055 0.000 1.105 158 L CA 1.051 55.914 54.840 0.039 0.000 0.775 158 L CB -0.896 41.160 42.059 -0.004 0.000 0.913 158 L HN 0.526 nan 8.230 nan 0.000 0.440 159 G N -0.673 108.124 108.800 -0.006 0.000 2.534 159 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 159 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 159 G C 1.652 176.562 174.900 0.017 0.000 1.128 159 G CA 0.295 45.395 45.100 0.001 0.000 0.784 159 G HN 0.181 nan 8.290 nan 0.000 0.542 160 K N -0.284 120.122 120.400 0.010 0.000 2.313 160 K HA 0.305 4.624 4.320 -0.001 0.000 0.197 160 K C 2.352 178.947 176.600 -0.008 0.000 1.061 160 K CA 0.068 56.354 56.287 -0.001 0.000 0.980 160 K CB -0.308 32.183 32.500 -0.016 0.000 0.888 160 K HN 0.296 nan 8.250 nan 0.000 0.502 161 M N 0.317 119.919 119.600 0.004 0.000 2.175 161 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 161 M C 0.922 177.112 176.300 -0.183 0.000 1.063 161 M CA 1.671 56.925 55.300 -0.076 0.000 1.119 161 M CB -0.245 32.322 32.600 -0.055 0.000 1.377 161 M HN 0.180 nan 8.290 nan 0.000 0.415 162 H N -0.999 118.040 119.070 -0.052 0.000 2.594 162 H HA 0.331 4.887 4.556 -0.001 0.000 0.279 162 H C 0.586 175.899 175.328 -0.024 0.000 1.042 162 H CA 0.284 56.310 56.048 -0.036 0.000 1.177 162 H CB 0.067 29.815 29.762 -0.024 0.000 1.524 162 H HN 0.436 nan 8.280 nan 0.000 0.537 163 G N 1.461 110.297 108.800 0.061 0.000 2.392 163 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.290 163 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.290 163 G C -0.641 174.283 174.900 0.040 0.000 1.032 163 G CA -0.158 44.963 45.100 0.034 0.000 1.269 163 G HN 0.230 nan 8.290 nan 0.000 0.511 164 I N 1.904 122.496 120.570 0.036 0.000 2.328 164 I HA 0.441 4.610 4.170 -0.001 0.000 0.287 164 I C 0.950 177.082 176.117 0.024 0.000 1.012 164 I CA -0.385 60.930 61.300 0.024 0.000 1.195 164 I CB 1.566 39.570 38.000 0.007 0.000 1.350 164 I HN 0.481 nan 8.210 nan 0.000 0.464 165 S N 5.066 120.783 115.700 0.029 0.000 2.645 165 S HA 0.393 4.863 4.470 -0.001 0.000 0.266 165 S C 1.225 175.850 174.600 0.042 0.000 1.258 165 S CA -0.544 57.675 58.200 0.032 0.000 0.990 165 S CB 1.253 64.471 63.200 0.031 0.000 0.967 165 S HN 0.615 nan 8.310 nan 0.000 0.556 166 R N 0.832 121.358 120.500 0.044 0.000 2.081 166 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 166 R C 1.886 178.223 176.300 0.062 0.000 1.131 166 R CA 2.047 58.180 56.100 0.055 0.000 0.960 166 R CB -1.000 29.330 30.300 0.049 0.000 0.856 166 R HN 0.888 nan 8.270 nan 0.000 0.436 167 E N -0.293 119.939 120.200 0.053 0.000 2.333 167 E HA -0.194 4.155 4.350 -0.001 0.000 0.198 167 E C 1.851 178.492 176.600 0.068 0.000 1.007 167 E CA 1.015 57.449 56.400 0.056 0.000 0.845 167 E CB 0.056 29.782 29.700 0.044 0.000 0.766 167 E HN 0.542 nan 8.360 nan 0.000 0.507 168 Q N -0.035 119.807 119.800 0.070 0.000 2.226 168 Q HA -0.026 4.313 4.340 -0.001 0.000 0.199 168 Q C 2.082 178.153 176.000 0.118 0.000 0.945 168 Q CA 0.387 56.239 55.803 0.083 0.000 0.861 168 Q CB 0.198 28.970 28.738 0.057 0.000 0.953 168 Q HN 0.268 nan 8.270 nan 0.000 0.490 169 Q N 0.814 120.677 119.800 0.106 0.000 2.050 169 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 169 Q C 1.428 177.544 176.000 0.193 0.000 0.980 169 Q CA 1.273 57.161 55.803 0.143 0.000 0.840 169 Q CB 0.047 28.854 28.738 0.115 0.000 0.898 169 Q HN 0.362 nan 8.270 nan 0.000 0.424 170 D N 0.239 120.727 120.400 0.146 0.000 2.219 170 D HA -0.095 4.544 4.640 -0.001 0.000 0.205 170 D C 1.664 178.048 176.300 0.140 0.000 0.970 170 D CA 1.056 55.138 54.000 0.137 0.000 0.851 170 D CB 0.015 40.874 40.800 0.097 0.000 0.943 170 D HN 0.243 nan 8.370 nan 0.000 0.488 171 A N 0.355 123.263 122.820 0.145 0.000 1.969 171 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 171 A C 1.934 179.623 177.584 0.174 0.000 1.169 171 A CA 0.614 52.732 52.037 0.136 0.000 0.635 171 A CB -0.708 18.367 19.000 0.125 0.000 0.810 171 A HN 0.203 nan 8.150 nan 0.000 0.445 172 F N 0.605 120.594 119.950 0.065 0.000 2.293 172 F HA 0.139 4.666 4.527 -0.001 0.000 0.297 172 F C 2.399 178.245 175.800 0.076 0.000 1.089 172 F CA 0.647 58.686 58.000 0.064 0.000 1.377 172 F CB -0.211 38.824 39.000 0.059 0.000 1.051 172 F HN 0.241 nan 8.300 nan 0.000 0.511 173 A N -0.184 122.740 122.820 0.172 0.000 1.855 173 A HA -0.107 4.213 4.320 -0.001 0.000 0.215 173 A C 2.268 179.918 177.584 0.109 0.000 1.191 173 A CA 1.911 54.023 52.037 0.126 0.000 0.613 173 A CB -1.332 17.789 19.000 0.201 0.000 0.829 173 A HN 0.191 nan 8.150 nan 0.000 0.442 174 V N 0.637 120.616 119.914 0.109 0.000 2.332 174 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 174 V C 2.664 178.789 176.094 0.052 0.000 1.055 174 V CA 2.360 64.719 62.300 0.098 0.000 1.038 174 V CB -0.967 30.893 31.823 0.062 0.000 0.651 174 V HN 0.713 nan 8.190 nan 0.000 0.450 175 R N 0.104 120.586 120.500 -0.029 0.000 2.091 175 R HA -0.214 4.126 4.340 -0.001 0.000 0.238 175 R C 2.571 178.797 176.300 -0.123 0.000 1.136 175 R CA 2.108 58.154 56.100 -0.091 0.000 0.959 175 R CB -0.491 29.701 30.300 -0.181 0.000 0.856 175 R HN 0.484 nan 8.270 nan 0.000 0.437 176 S N -0.227 115.344 115.700 -0.215 0.000 2.348 176 S HA -0.172 4.298 4.470 -0.001 0.000 0.221 176 S C 1.934 176.479 174.600 -0.093 0.000 1.033 176 S CA 1.057 59.132 58.200 -0.208 0.000 1.010 176 S CB -0.385 62.640 63.200 -0.291 0.000 0.891 176 S HN 0.528 nan 8.310 nan 0.000 0.442 177 H N 0.901 119.960 119.070 -0.020 0.000 2.319 177 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 177 H C 2.404 177.766 175.328 0.057 0.000 1.092 177 H CA 1.926 57.987 56.048 0.021 0.000 1.302 177 H CB -0.628 29.137 29.762 0.004 0.000 1.373 177 H HN 0.585 nan 8.280 nan 0.000 0.497 178 Q N 0.623 120.521 119.800 0.164 0.000 1.975 178 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 178 Q C 2.593 178.669 176.000 0.126 0.000 0.990 178 Q CA 1.460 57.342 55.803 0.130 0.000 0.845 178 Q CB -0.095 28.688 28.738 0.075 0.000 0.913 178 Q HN 0.364 nan 8.270 nan 0.000 0.420 179 L N 0.175 121.440 121.223 0.069 0.000 2.079 179 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 179 L C 2.572 179.506 176.870 0.107 0.000 1.081 179 L CA 0.952 55.823 54.840 0.051 0.000 0.752 179 L CB -0.644 41.426 42.059 0.019 0.000 0.896 179 L HN 0.354 nan 8.230 nan 0.000 0.433 180 A N -0.372 122.538 122.820 0.149 0.000 1.877 180 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 180 A C 2.142 179.888 177.584 0.271 0.000 1.186 180 A CA 2.016 54.194 52.037 0.236 0.000 0.620 180 A CB -0.823 18.254 19.000 0.129 0.000 0.822 180 A HN 0.525 nan 8.150 nan 0.000 0.443 181 H N -0.070 119.078 119.070 0.130 0.000 2.389 181 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 181 H C 1.999 177.385 175.328 0.096 0.000 1.081 181 H CA 2.130 58.243 56.048 0.110 0.000 1.345 181 H CB -0.119 29.691 29.762 0.081 0.000 1.393 181 H HN 0.495 nan 8.280 nan 0.000 0.520 182 K N -0.083 120.317 120.400 0.001 0.000 2.002 182 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 182 K C 2.333 178.874 176.600 -0.098 0.000 1.048 182 K CA 1.251 57.484 56.287 -0.090 0.000 0.930 182 K CB -0.377 32.107 32.500 -0.027 0.000 0.714 182 K HN 0.328 nan 8.250 nan 0.000 0.438 183 A N 0.605 123.398 122.820 -0.046 0.000 1.933 183 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 183 A C 2.186 179.793 177.584 0.038 0.000 1.175 183 A CA 2.214 54.173 52.037 -0.130 0.000 0.628 183 A CB -1.045 17.799 19.000 -0.259 0.000 0.814 183 A HN 0.486 nan 8.150 nan 0.000 0.444 184 T N -0.207 114.500 114.554 0.254 0.000 2.643 184 T HA -0.140 4.210 4.350 -0.001 0.000 0.264 184 T C 1.920 176.665 174.700 0.075 0.000 1.045 184 T CA 1.818 64.096 62.100 0.296 0.000 1.155 184 T CB -0.577 68.418 68.868 0.211 0.000 0.863 184 T HN 0.170 nan 8.240 nan 0.000 0.420 185 V N 1.637 121.491 119.914 -0.098 0.000 2.332 185 V HA -0.144 3.975 4.120 -0.001 0.000 0.248 185 V C 2.088 178.139 176.094 -0.072 0.000 1.055 185 V CA 1.620 63.842 62.300 -0.131 0.000 1.038 185 V CB -0.628 31.028 31.823 -0.278 0.000 0.651 185 V HN 0.569 nan 8.190 nan 0.000 0.450 186 E N 0.424 120.575 120.200 -0.081 0.000 2.438 186 E HA 0.227 4.577 4.350 -0.001 0.000 0.192 186 E C 1.118 177.688 176.600 -0.049 0.000 1.110 186 E CA 0.364 56.723 56.400 -0.069 0.000 0.893 186 E CB -0.364 29.280 29.700 -0.093 0.000 0.990 186 E HN 0.649 nan 8.360 nan 0.000 0.490 187 G N 2.297 111.090 108.800 -0.012 0.000 2.331 187 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.254 187 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.254 187 G C 0.317 175.204 174.900 -0.022 0.000 0.879 187 G CA 0.470 45.578 45.100 0.015 0.000 1.287 187 G HN 0.302 nan 8.290 nan 0.000 0.383 188 K N 0.309 120.678 120.400 -0.051 0.000 2.502 188 K HA 0.245 4.565 4.320 -0.001 0.000 0.211 188 K C 1.149 177.636 176.600 -0.187 0.000 1.259 188 K CA 0.038 56.234 56.287 -0.152 0.000 0.983 188 K CB 0.607 32.931 32.500 -0.294 0.000 1.054 188 K HN 0.421 nan 8.250 nan 0.000 0.572 189 F N 1.630 121.639 119.950 0.099 0.000 2.695 189 F HA 0.215 4.742 4.527 -0.001 0.000 0.303 189 F C 1.981 177.815 175.800 0.056 0.000 1.091 189 F CA 0.007 58.060 58.000 0.089 0.000 1.300 189 F CB 0.366 39.422 39.000 0.093 0.000 1.071 189 F HN -0.135 nan 8.300 nan 0.000 0.578 190 K N 0.840 121.347 120.400 0.177 0.000 2.103 190 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 190 K C 1.136 177.782 176.600 0.077 0.000 1.048 190 K CA 1.953 58.307 56.287 0.111 0.000 0.930 190 K CB -0.060 32.481 32.500 0.069 0.000 0.716 190 K HN 0.172 nan 8.250 nan 0.000 0.444 191 D N 0.246 120.686 120.400 0.067 0.000 2.277 191 D HA -0.128 4.511 4.640 -0.001 0.000 0.208 191 D C 1.557 177.883 176.300 0.044 0.000 0.962 191 D CA 1.111 55.138 54.000 0.045 0.000 0.865 191 D CB 0.214 41.034 40.800 0.034 0.000 0.939 191 D HN 0.641 nan 8.370 nan 0.000 0.510 192 E N 0.335 120.582 120.200 0.078 0.000 2.290 192 E HA 0.068 4.418 4.350 -0.001 0.000 0.197 192 E C 0.921 177.478 176.600 -0.072 0.000 0.948 192 E CA -0.121 56.280 56.400 0.003 0.000 0.895 192 E CB 0.191 29.999 29.700 0.180 0.000 0.865 192 E HN 0.088 nan 8.360 nan 0.000 0.486 193 I N 3.185 123.774 120.570 0.032 0.000 2.517 193 I HA 0.027 4.196 4.170 -0.001 0.000 0.285 193 I C -0.150 175.958 176.117 -0.014 0.000 1.106 193 I CA -0.275 61.028 61.300 0.005 0.000 1.402 193 I CB 0.563 38.598 38.000 0.059 0.000 1.399 193 I HN 0.158 nan 8.210 nan 0.000 0.535 194 I N 9.114 129.659 120.570 -0.042 0.000 2.297 194 I HA 0.288 4.458 4.170 -0.001 0.000 0.291 194 I C -2.098 174.024 176.117 0.009 0.000 1.033 194 I CA -2.711 58.567 61.300 -0.036 0.000 1.253 194 I CB 0.326 38.278 38.000 -0.081 0.000 1.396 194 I HN 0.180 nan 8.210 nan 0.000 0.476 195 P HA 0.064 nan 4.420 nan 0.000 0.260 195 P C -0.336 177.029 177.300 0.108 0.000 1.172 195 P CA 0.512 63.646 63.100 0.056 0.000 0.760 195 P CB 0.442 32.169 31.700 0.045 0.000 0.773 196 M N 2.738 122.418 119.600 0.132 0.000 2.393 196 M HA 0.247 4.727 4.480 -0.001 0.000 0.299 196 M C -0.768 175.617 176.300 0.141 0.000 1.103 196 M CA -0.697 54.718 55.300 0.192 0.000 0.910 196 M CB 1.966 34.699 32.600 0.221 0.000 1.659 196 M HN 0.218 nan 8.290 nan 0.000 0.445 197 Q N 1.957 121.800 119.800 0.072 0.000 2.364 197 Q HA 0.543 4.883 4.340 -0.001 0.000 0.267 197 Q C -0.056 175.949 176.000 0.008 0.000 0.999 197 Q CA 0.279 56.085 55.803 0.005 0.000 0.886 197 Q CB 1.291 29.971 28.738 -0.095 0.000 1.243 197 Q HN 0.906 nan 8.270 nan 0.000 0.415 198 G N 0.838 109.642 108.800 0.008 0.000 2.682 198 G HA2 0.547 4.507 3.960 -0.001 0.000 0.303 198 G HA3 0.547 4.507 3.960 -0.001 0.000 0.303 198 G C -2.039 172.787 174.900 -0.124 0.000 1.341 198 G CA -0.533 44.542 45.100 -0.042 0.000 0.784 198 G HN 0.454 nan 8.290 nan 0.000 0.497 199 Y N 0.236 120.637 120.300 0.168 0.000 2.477 199 Y HA 0.486 5.035 4.550 -0.001 0.000 0.347 199 Y C 0.009 176.065 175.900 0.261 0.000 0.981 199 Y CA -0.896 57.340 58.100 0.227 0.000 1.033 199 Y CB 2.197 40.730 38.460 0.122 0.000 1.245 199 Y HN 0.793 nan 8.280 nan 0.000 0.455 200 D N -0.337 120.331 120.400 0.446 0.000 2.507 200 D HA 0.227 4.867 4.640 -0.001 0.000 0.280 200 D C 0.528 176.965 176.300 0.228 0.000 1.219 200 D CA -0.403 53.801 54.000 0.340 0.000 1.085 200 D CB 0.655 41.598 40.800 0.238 0.000 1.134 200 D HN 0.490 nan 8.370 nan 0.000 0.583 201 E N -0.391 119.898 120.200 0.148 0.000 2.023 201 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 201 E C 1.581 178.254 176.600 0.122 0.000 1.003 201 E CA 1.404 57.866 56.400 0.103 0.000 0.809 201 E CB -0.468 29.267 29.700 0.058 0.000 0.755 201 E HN 0.353 nan 8.360 nan 0.000 0.449 202 N N -0.122 118.651 118.700 0.123 0.000 2.443 202 N HA -0.071 4.669 4.740 -0.001 0.000 0.184 202 N C 0.942 176.658 175.510 0.343 0.000 1.037 202 N CA 1.332 54.503 53.050 0.202 0.000 0.896 202 N CB 0.327 38.891 38.487 0.128 0.000 0.959 202 N HN 0.396 nan 8.380 nan 0.000 0.442 203 G N -0.232 108.783 108.800 0.358 0.000 2.134 203 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.209 203 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.209 203 G C -0.243 174.928 174.900 0.453 0.000 0.993 203 G CA -0.550 44.752 45.100 0.337 0.000 0.669 203 G HN 0.145 nan 8.290 nan 0.000 0.519 204 F N -0.328 119.732 119.950 0.183 0.000 2.418 204 F HA 0.640 5.166 4.527 -0.000 0.000 0.341 204 F C 0.690 176.555 175.800 0.108 0.000 1.120 204 F CA -1.259 56.819 58.000 0.131 0.000 1.232 204 F CB 1.166 40.203 39.000 0.061 0.000 1.175 204 F HN 0.075 nan 8.300 nan 0.000 0.569 205 L N 5.183 126.477 121.223 0.118 0.000 2.257 205 L HA 0.415 4.755 4.340 -0.001 0.000 0.290 205 L C -0.474 176.340 176.870 -0.093 0.000 1.044 205 L CA -0.174 54.572 54.840 -0.158 0.000 0.810 205 L CB -0.204 41.743 42.059 -0.187 0.000 1.193 205 L HN 0.733 nan 8.230 nan 0.000 0.425 206 K N 4.259 124.581 120.400 -0.130 0.000 2.555 206 K HA 0.571 4.890 4.320 -0.001 0.000 0.279 206 K C -1.400 175.095 176.600 -0.174 0.000 0.986 206 K CA -0.909 55.286 56.287 -0.152 0.000 0.880 206 K CB 1.315 33.693 32.500 -0.204 0.000 1.474 206 K HN 0.433 nan 8.250 nan 0.000 0.433 207 I N 1.950 122.414 120.570 -0.176 0.000 2.365 207 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 207 I C -0.793 175.204 176.117 -0.199 0.000 1.004 207 I CA -0.759 60.492 61.300 -0.082 0.000 1.311 207 I CB 0.421 38.403 38.000 -0.031 0.000 1.401 207 I HN 0.393 nan 8.210 nan 0.000 0.491 208 F N 4.359 124.224 119.950 -0.141 0.000 2.422 208 F HA 0.275 4.802 4.527 -0.001 0.000 0.333 208 F C 0.980 176.658 175.800 -0.204 0.000 1.095 208 F CA -0.653 57.183 58.000 -0.273 0.000 1.038 208 F CB 1.084 39.791 39.000 -0.488 0.000 1.156 208 F HN 0.525 nan 8.300 nan 0.000 0.483 209 D N 0.020 120.408 120.400 -0.020 0.000 2.516 209 D HA 0.030 4.669 4.640 -0.001 0.000 0.241 209 D C -0.349 176.008 176.300 0.095 0.000 1.246 209 D CA 0.160 54.191 54.000 0.051 0.000 0.808 209 D CB -0.284 40.572 40.800 0.093 0.000 1.147 209 D HN 0.462 nan 8.370 nan 0.000 0.527 210 Y N -0.177 120.184 120.300 0.102 0.000 2.772 210 Y HA 0.701 5.250 4.550 -0.001 0.000 0.324 210 Y C -0.812 175.112 175.900 0.040 0.000 1.169 210 Y CA -1.213 56.927 58.100 0.066 0.000 1.198 210 Y CB 0.553 39.061 38.460 0.080 0.000 1.402 210 Y HN -0.386 nan 8.280 nan 0.000 0.577 211 D N 0.744 121.300 120.400 0.260 0.000 2.440 211 D HA 0.180 4.820 4.640 -0.001 0.000 0.239 211 D C -0.075 176.373 176.300 0.247 0.000 1.084 211 D CA -0.226 53.833 54.000 0.097 0.000 0.843 211 D CB 1.858 42.636 40.800 -0.036 0.000 1.097 211 D HN 0.764 nan 8.370 nan 0.000 0.531 212 E N 0.517 120.812 120.200 0.158 0.000 2.077 212 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 212 E C 1.870 178.543 176.600 0.121 0.000 0.989 212 E CA 1.404 57.922 56.400 0.198 0.000 0.800 212 E CB 0.020 29.759 29.700 0.065 0.000 0.746 212 E HN 0.520 nan 8.360 nan 0.000 0.452 213 T N 0.203 114.794 114.554 0.063 0.000 2.848 213 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 213 T C 1.063 175.836 174.700 0.121 0.000 1.081 213 T CA 0.645 62.782 62.100 0.062 0.000 1.125 213 T CB -0.597 68.280 68.868 0.014 0.000 0.848 213 T HN 0.013 nan 8.240 nan 0.000 0.503 214 I N 2.120 122.770 120.570 0.133 0.000 2.436 214 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 214 I C 0.585 176.819 176.117 0.195 0.000 1.083 214 I CA -0.263 61.158 61.300 0.202 0.000 1.372 214 I CB 0.412 38.517 38.000 0.176 0.000 1.408 214 I HN 0.024 nan 8.210 nan 0.000 0.516 215 R N 7.732 128.384 120.500 0.253 0.000 2.346 215 R HA 0.252 4.592 4.340 -0.001 0.000 0.309 215 R C -1.888 174.309 176.300 -0.171 0.000 1.119 215 R CA -1.531 54.534 56.100 -0.059 0.000 1.112 215 R CB 0.992 31.163 30.300 -0.216 0.000 1.132 215 R HN 0.355 nan 8.270 nan 0.000 0.538 216 P HA -0.194 nan 4.420 nan 0.000 0.218 216 P C 0.448 177.618 177.300 -0.217 0.000 1.148 216 P CA 1.156 64.073 63.100 -0.306 0.000 0.822 216 P CB 0.168 31.433 31.700 -0.726 0.000 0.784 217 D N -1.591 118.693 120.400 -0.194 0.000 2.355 217 D HA -0.041 4.598 4.640 -0.001 0.000 0.253 217 D C -0.340 175.873 176.300 -0.144 0.000 1.187 217 D CA 0.418 54.332 54.000 -0.142 0.000 0.900 217 D CB -0.907 39.825 40.800 -0.114 0.000 0.915 217 D HN 0.067 nan 8.370 nan 0.000 0.516 218 T N 1.116 115.554 114.554 -0.193 0.000 2.761 218 T HA 0.357 4.707 4.350 -0.001 0.000 0.296 218 T C 0.472 175.124 174.700 -0.079 0.000 0.934 218 T CA -0.201 61.783 62.100 -0.194 0.000 1.091 218 T CB 1.310 69.948 68.868 -0.382 0.000 0.896 218 T HN 0.347 nan 8.240 nan 0.000 0.515 219 T N 0.557 115.082 114.554 -0.048 0.000 2.887 219 T HA 0.521 4.871 4.350 -0.001 0.000 0.292 219 T C 1.206 175.909 174.700 0.007 0.000 1.087 219 T CA -1.017 61.075 62.100 -0.013 0.000 1.009 219 T CB 0.983 69.842 68.868 -0.015 0.000 1.203 219 T HN 0.293 nan 8.240 nan 0.000 0.518 220 L N 0.304 121.539 121.223 0.020 0.000 2.275 220 L HA -0.015 4.325 4.340 -0.001 0.000 0.215 220 L C 2.714 179.598 176.870 0.024 0.000 1.119 220 L CA 1.348 56.207 54.840 0.032 0.000 0.790 220 L CB -0.358 41.722 42.059 0.036 0.000 0.919 220 L HN 0.797 nan 8.230 nan 0.000 0.443 221 E N -0.701 119.507 120.200 0.013 0.000 2.076 221 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 221 E C 2.288 178.891 176.600 0.006 0.000 0.979 221 E CA 1.304 57.709 56.400 0.009 0.000 0.807 221 E CB -0.011 29.692 29.700 0.004 0.000 0.761 221 E HN 0.489 nan 8.360 nan 0.000 0.454 222 S N 1.152 116.850 115.700 -0.003 0.000 2.399 222 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 222 S C 2.069 176.669 174.600 0.001 0.000 1.022 222 S CA 0.716 58.910 58.200 -0.010 0.000 0.983 222 S CB -0.382 62.799 63.200 -0.032 0.000 0.803 222 S HN 0.140 nan 8.310 nan 0.000 0.480 223 L N 0.981 122.212 121.223 0.013 0.000 2.179 223 L HA 0.181 4.520 4.340 -0.001 0.000 0.208 223 L C 3.106 179.999 176.870 0.037 0.000 1.096 223 L CA 0.854 55.714 54.840 0.033 0.000 0.779 223 L CB -0.723 41.369 42.059 0.055 0.000 0.922 223 L HN 0.442 nan 8.230 nan 0.000 0.443 224 A N 0.289 123.128 122.820 0.032 0.000 2.015 224 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 224 A C 2.413 180.011 177.584 0.024 0.000 1.163 224 A CA 1.436 53.492 52.037 0.031 0.000 0.646 224 A CB -0.465 18.552 19.000 0.027 0.000 0.806 224 A HN 0.370 nan 8.150 nan 0.000 0.448 225 A N -0.699 122.131 122.820 0.017 0.000 2.168 225 A HA 0.340 4.659 4.320 -0.001 0.000 0.215 225 A C 0.998 178.590 177.584 0.013 0.000 1.152 225 A CA 0.092 52.137 52.037 0.012 0.000 0.716 225 A CB -0.377 18.626 19.000 0.006 0.000 0.794 225 A HN 0.456 nan 8.150 nan 0.000 0.465 226 L N -0.049 121.186 121.223 0.019 0.000 2.453 226 L HA 0.254 4.594 4.340 -0.001 0.000 0.261 226 L C 0.280 177.162 176.870 0.021 0.000 1.179 226 L CA -0.205 54.646 54.840 0.020 0.000 0.813 226 L CB 0.725 42.802 42.059 0.030 0.000 1.110 226 L HN 0.158 nan 8.230 nan 0.000 0.466 227 K N 1.418 121.825 120.400 0.013 0.000 2.208 227 K HA 0.449 4.769 4.320 -0.001 0.000 0.247 227 K C -2.412 174.193 176.600 0.009 0.000 0.953 227 K CA -1.852 54.441 56.287 0.010 0.000 0.837 227 K CB 1.287 33.788 32.500 0.001 0.000 1.131 227 K HN 0.244 nan 8.250 nan 0.000 0.431 228 P HA -0.104 nan 4.420 nan 0.000 0.263 228 P C -0.475 176.804 177.300 -0.035 0.000 1.175 228 P CA 0.391 63.508 63.100 0.029 0.000 0.761 228 P CB 0.654 32.380 31.700 0.044 0.000 0.794 229 A N 1.942 124.698 122.820 -0.107 0.000 2.169 229 A HA 0.131 4.451 4.320 -0.001 0.000 0.210 229 A C 0.996 178.210 177.584 -0.617 0.000 1.168 229 A CA 0.743 52.542 52.037 -0.397 0.000 0.813 229 A CB -0.599 18.047 19.000 -0.591 0.000 0.861 229 A HN 0.501 nan 8.150 nan 0.000 0.481 230 F N -0.944 119.013 119.950 0.012 0.000 2.537 230 F HA 0.269 4.795 4.527 -0.001 0.000 0.275 230 F C 0.940 176.737 175.800 -0.005 0.000 0.947 230 F CA -0.057 57.943 58.000 0.000 0.000 1.238 230 F CB 0.201 39.184 39.000 -0.028 0.000 1.071 230 F HN 0.118 nan 8.300 nan 0.000 0.749 231 N N 1.648 120.458 118.700 0.183 0.000 2.511 231 N HA 0.216 4.956 4.740 -0.001 0.000 0.249 231 N C -2.364 173.180 175.510 0.058 0.000 0.971 231 N CA -1.703 51.404 53.050 0.095 0.000 0.938 231 N CB 1.699 40.230 38.487 0.074 0.000 1.131 231 N HN -0.205 nan 8.380 nan 0.000 0.505 232 P HA -0.206 nan 4.420 nan 0.000 0.205 232 P C -0.652 176.661 177.300 0.022 0.000 1.164 232 P CA 1.652 64.765 63.100 0.022 0.000 0.938 232 P CB 0.105 31.814 31.700 0.016 0.000 0.777 233 K N 0.020 120.432 120.400 0.020 0.000 2.171 233 K HA 0.491 4.810 4.320 -0.001 0.000 0.274 233 K C 0.531 177.141 176.600 0.018 0.000 1.110 233 K CA 0.231 56.528 56.287 0.017 0.000 0.952 233 K CB -0.624 31.884 32.500 0.013 0.000 1.309 233 K HN 0.393 nan 8.250 nan 0.000 0.414 234 G N 1.979 110.791 108.800 0.020 0.000 2.205 234 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.180 234 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.180 234 G C 0.371 175.286 174.900 0.025 0.000 1.004 234 G CA -0.540 44.571 45.100 0.019 0.000 0.670 234 G HN 0.866 nan 8.290 nan 0.000 0.496 235 G N -0.494 108.328 108.800 0.036 0.000 2.527 235 G HA2 0.522 4.481 3.960 -0.001 0.000 0.248 235 G HA3 0.522 4.481 3.960 -0.001 0.000 0.248 235 G C 0.758 175.689 174.900 0.051 0.000 1.231 235 G CA 1.076 46.207 45.100 0.053 0.000 0.838 235 G HN 0.579 nan 8.290 nan 0.000 0.570 236 T N -0.185 114.403 114.554 0.057 0.000 2.980 236 T HA 0.109 4.459 4.350 -0.001 0.000 0.252 236 T C 0.722 175.472 174.700 0.084 0.000 0.962 236 T CA -0.061 62.074 62.100 0.057 0.000 0.932 236 T CB 0.405 69.295 68.868 0.037 0.000 1.188 236 T HN 0.252 nan 8.240 nan 0.000 0.500 237 V N 4.309 124.285 119.914 0.103 0.000 2.461 237 V HA 0.544 4.663 4.120 -0.001 0.000 0.275 237 V C 0.623 176.868 176.094 0.252 0.000 1.047 237 V CA -0.424 61.974 62.300 0.163 0.000 0.955 237 V CB 0.770 32.640 31.823 0.079 0.000 0.988 237 V HN 0.615 nan 8.190 nan 0.000 0.471 238 T N 1.586 116.278 114.554 0.230 0.000 2.858 238 T HA 0.670 5.019 4.350 -0.001 0.000 0.285 238 T C 1.071 175.899 174.700 0.213 0.000 1.052 238 T CA -0.090 62.113 62.100 0.172 0.000 1.009 238 T CB 1.920 70.851 68.868 0.105 0.000 1.241 238 T HN 0.622 nan 8.240 nan 0.000 0.542 239 A N -0.103 122.790 122.820 0.122 0.000 2.125 239 A HA 0.234 4.554 4.320 -0.001 0.000 0.219 239 A C 2.186 179.865 177.584 0.158 0.000 1.156 239 A CA 1.612 53.731 52.037 0.137 0.000 0.671 239 A CB -1.470 17.566 19.000 0.060 0.000 0.794 239 A HN 1.091 nan 8.150 nan 0.000 0.459 240 G N -0.788 108.100 108.800 0.147 0.000 2.453 240 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.215 240 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.215 240 G C 1.574 176.591 174.900 0.195 0.000 1.147 240 G CA 1.594 46.788 45.100 0.156 0.000 0.802 240 G HN 0.679 nan 8.290 nan 0.000 0.535 241 T N -1.953 112.729 114.554 0.214 0.000 3.065 241 T HA 0.286 4.636 4.350 -0.001 0.000 0.252 241 T C 1.185 176.050 174.700 0.275 0.000 1.099 241 T CA 0.286 62.531 62.100 0.242 0.000 1.063 241 T CB 0.214 69.223 68.868 0.236 0.000 0.948 241 T HN 0.036 nan 8.240 nan 0.000 0.506 242 S N 2.215 118.093 115.700 0.296 0.000 2.693 242 S HA 0.597 5.067 4.470 -0.001 0.000 0.276 242 S C 0.517 175.170 174.600 0.088 0.000 1.192 242 S CA -0.696 57.663 58.200 0.264 0.000 0.994 242 S CB 1.448 64.932 63.200 0.475 0.000 1.012 242 S HN 0.742 nan 8.310 nan 0.000 0.550 243 S N 0.926 116.583 115.700 -0.071 0.000 2.606 243 S HA 0.273 4.742 4.470 -0.001 0.000 0.257 243 S C -0.364 174.261 174.600 0.043 0.000 1.327 243 S CA -0.617 57.563 58.200 -0.034 0.000 0.984 243 S CB -0.005 63.142 63.200 -0.087 0.000 0.941 243 S HN 0.686 nan 8.310 nan 0.000 0.576 244 Q N -0.337 119.490 119.800 0.045 0.000 2.257 244 Q HA 0.476 4.815 4.340 -0.001 0.000 0.262 244 Q C -0.728 175.279 176.000 0.012 0.000 0.997 244 Q CA -0.938 54.889 55.803 0.041 0.000 0.873 244 Q CB 1.181 29.937 28.738 0.031 0.000 1.312 244 Q HN 0.542 nan 8.270 nan 0.000 0.450 245 I N 2.690 123.253 120.570 -0.012 0.000 2.406 245 I HA 0.139 4.309 4.170 -0.001 0.000 0.293 245 I C -0.229 175.828 176.117 -0.100 0.000 1.101 245 I CA 0.532 61.785 61.300 -0.079 0.000 1.334 245 I CB -0.484 37.478 38.000 -0.063 0.000 1.421 245 I HN 0.553 nan 8.210 nan 0.000 0.513 246 T N 4.798 119.267 114.554 -0.141 0.000 2.893 246 T HA 0.350 4.699 4.350 -0.001 0.000 0.293 246 T C -0.425 174.139 174.700 -0.227 0.000 1.027 246 T CA -0.786 61.225 62.100 -0.148 0.000 0.988 246 T CB 2.228 71.037 68.868 -0.098 0.000 1.043 246 T HN 0.325 nan 8.240 nan 0.000 0.461 247 D N 1.324 121.560 120.400 -0.274 0.000 2.225 247 D HA 0.613 5.253 4.640 -0.001 0.000 0.248 247 D C 0.289 176.364 176.300 -0.374 0.000 1.096 247 D CA 0.132 53.853 54.000 -0.464 0.000 0.863 247 D CB 1.819 42.134 40.800 -0.809 0.000 1.156 247 D HN 0.876 nan 8.370 nan 0.000 0.450 248 G N -0.480 108.109 108.800 -0.352 0.000 2.340 248 G HA2 0.541 4.500 3.960 -0.001 0.000 0.298 248 G HA3 0.541 4.500 3.960 -0.001 0.000 0.298 248 G C -1.728 173.084 174.900 -0.147 0.000 1.498 248 G CA -0.258 44.680 45.100 -0.270 0.000 0.847 248 G HN 0.606 nan 8.290 nan 0.000 0.594 249 A N -0.488 122.280 122.820 -0.086 0.000 2.475 249 A HA 1.064 5.383 4.320 -0.001 0.000 0.281 249 A C 0.053 177.613 177.584 -0.041 0.000 1.263 249 A CA 0.092 52.122 52.037 -0.011 0.000 0.776 249 A CB 1.668 20.768 19.000 0.168 0.000 1.347 249 A HN 2.465 nan 8.150 nan 0.000 0.443 250 S N -1.576 114.082 115.700 -0.070 0.000 2.563 250 S HA 0.534 5.004 4.470 -0.001 0.000 0.279 250 S C -0.976 173.564 174.600 -0.101 0.000 1.155 250 S CA -0.488 57.662 58.200 -0.084 0.000 0.928 250 S CB 0.536 63.745 63.200 0.014 0.000 1.107 250 S HN 1.723 nan 8.310 nan 0.000 0.462 251 C N 4.473 123.753 119.300 -0.034 0.000 2.595 251 C HA 0.923 5.382 4.460 -0.001 0.000 0.338 251 C C -0.677 174.385 174.990 0.121 0.000 1.219 251 C CA -0.606 58.478 59.018 0.110 0.000 1.811 251 C CB 1.396 29.255 27.740 0.198 0.000 2.313 251 C HN 1.086 nan 8.230 nan 0.000 0.499 252 M N 4.873 124.583 119.600 0.184 0.000 2.296 252 M HA 0.461 4.941 4.480 -0.001 0.000 0.268 252 M C -1.748 174.659 176.300 0.178 0.000 1.048 252 M CA -0.238 55.188 55.300 0.208 0.000 0.966 252 M CB 1.141 33.880 32.600 0.232 0.000 1.912 252 M HN 0.622 nan 8.290 nan 0.000 0.484 253 I N 5.208 125.868 120.570 0.149 0.000 2.352 253 I HA 0.416 4.585 4.170 -0.001 0.000 0.290 253 I C -0.691 175.510 176.117 0.140 0.000 1.036 253 I CA -0.622 60.760 61.300 0.137 0.000 1.336 253 I CB 1.022 39.082 38.000 0.099 0.000 1.407 253 I HN 0.342 nan 8.210 nan 0.000 0.497 254 V N 7.748 127.764 119.914 0.169 0.000 2.709 254 V HA 0.605 4.724 4.120 -0.001 0.000 0.308 254 V C -0.031 176.185 176.094 0.203 0.000 1.062 254 V CA -0.564 61.835 62.300 0.165 0.000 0.901 254 V CB 1.875 33.791 31.823 0.155 0.000 1.003 254 V HN 0.823 nan 8.190 nan 0.000 0.425 255 M N 2.030 121.725 119.600 0.159 0.000 2.924 255 M HA 0.708 5.187 4.480 -0.001 0.000 0.271 255 M C -0.267 176.105 176.300 0.121 0.000 1.280 255 M CA -0.707 54.695 55.300 0.170 0.000 0.813 255 M CB 2.107 34.782 32.600 0.124 0.000 1.658 255 M HN 0.511 nan 8.290 nan 0.000 0.467 256 S N 0.520 116.288 115.700 0.114 0.000 2.600 256 S HA 0.565 5.035 4.470 -0.001 0.000 0.265 256 S C 0.927 175.560 174.600 0.055 0.000 1.325 256 S CA -0.120 58.126 58.200 0.077 0.000 1.002 256 S CB 1.199 64.444 63.200 0.075 0.000 0.921 256 S HN 0.901 nan 8.310 nan 0.000 0.554 257 A N 0.783 123.627 122.820 0.039 0.000 1.929 257 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 257 A C 2.235 179.835 177.584 0.027 0.000 1.176 257 A CA 1.598 53.653 52.037 0.029 0.000 0.628 257 A CB -1.179 17.833 19.000 0.020 0.000 0.816 257 A HN 0.866 nan 8.150 nan 0.000 0.444 258 Q N -0.029 119.787 119.800 0.027 0.000 2.096 258 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 258 Q C 2.102 178.117 176.000 0.025 0.000 0.982 258 Q CA 2.157 57.974 55.803 0.024 0.000 0.850 258 Q CB -0.309 28.443 28.738 0.024 0.000 0.901 258 Q HN 0.489 nan 8.270 nan 0.000 0.422 259 R N -0.358 120.161 120.500 0.033 0.000 2.148 259 R HA 0.095 4.435 4.340 -0.001 0.000 0.227 259 R C 1.816 178.133 176.300 0.029 0.000 1.103 259 R CA 1.304 57.423 56.100 0.031 0.000 0.983 259 R CB -0.676 29.648 30.300 0.041 0.000 0.874 259 R HN 0.333 nan 8.270 nan 0.000 0.451 260 A N 0.378 123.217 122.820 0.031 0.000 1.929 260 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 260 A C 1.753 179.349 177.584 0.020 0.000 1.176 260 A CA 1.270 53.323 52.037 0.027 0.000 0.628 260 A CB -0.239 18.778 19.000 0.029 0.000 0.816 260 A HN 0.310 nan 8.150 nan 0.000 0.444 261 K N -0.321 120.090 120.400 0.018 0.000 2.439 261 K HA -0.046 4.274 4.320 -0.001 0.000 0.197 261 K C 0.649 177.256 176.600 0.012 0.000 1.041 261 K CA 0.967 57.262 56.287 0.014 0.000 0.970 261 K CB 0.035 32.542 32.500 0.013 0.000 0.773 261 K HN 0.443 nan 8.250 nan 0.000 0.479 262 D N 0.460 120.869 120.400 0.014 0.000 2.259 262 D HA 0.017 4.657 4.640 -0.001 0.000 0.216 262 D C 1.590 177.896 176.300 0.011 0.000 0.961 262 D CA 0.752 54.759 54.000 0.012 0.000 0.878 262 D CB 0.332 41.139 40.800 0.013 0.000 1.009 262 D HN 0.113 nan 8.370 nan 0.000 0.490 263 L N 0.267 121.498 121.223 0.013 0.000 2.591 263 L HA 0.200 4.540 4.340 -0.001 0.000 0.228 263 L C 1.191 178.067 176.870 0.011 0.000 1.133 263 L CA 0.194 55.041 54.840 0.012 0.000 0.880 263 L CB -0.237 41.831 42.059 0.014 0.000 1.033 263 L HN 0.022 nan 8.230 nan 0.000 0.450 264 G N 2.161 110.968 108.800 0.011 0.000 2.305 264 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.287 264 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.287 264 G C 0.162 175.068 174.900 0.010 0.000 1.036 264 G CA 0.626 45.731 45.100 0.009 0.000 0.887 264 G HN 0.469 nan 8.290 nan 0.000 0.505 265 L N -2.585 118.646 121.223 0.013 0.000 2.296 265 L HA 0.917 5.257 4.340 -0.001 0.000 0.286 265 L C 0.121 176.999 176.870 0.014 0.000 1.023 265 L CA -1.402 53.446 54.840 0.013 0.000 0.812 265 L CB 1.643 43.713 42.059 0.017 0.000 1.223 265 L HN -0.002 nan 8.230 nan 0.000 0.421 266 E N 4.650 124.856 120.200 0.010 0.000 2.351 266 E HA 0.319 4.669 4.350 -0.001 0.000 0.266 266 E C -2.186 174.420 176.600 0.010 0.000 1.031 266 E CA -1.190 55.215 56.400 0.008 0.000 0.911 266 E CB 0.576 30.279 29.700 0.004 0.000 0.986 266 E HN 0.529 nan 8.360 nan 0.000 0.446 267 P HA 0.008 nan 4.420 nan 0.000 0.274 267 P C -0.147 177.155 177.300 0.003 0.000 1.264 267 P CA -0.350 62.757 63.100 0.013 0.000 0.795 267 P CB 0.483 32.190 31.700 0.012 0.000 1.064 268 L N -1.165 120.060 121.223 0.002 0.000 2.766 268 L HA 0.620 4.960 4.340 -0.001 0.000 0.241 268 L C 0.101 176.949 176.870 -0.036 0.000 1.080 268 L CA 0.769 55.597 54.840 -0.020 0.000 0.909 268 L CB -0.053 41.995 42.059 -0.019 0.000 1.277 268 L HN 0.477 nan 8.230 nan 0.000 0.510 269 A N -1.519 121.297 122.820 -0.006 0.000 2.567 269 A HA 0.657 4.976 4.320 -0.001 0.000 0.291 269 A C -1.848 175.781 177.584 0.076 0.000 1.048 269 A CA -0.306 51.745 52.037 0.023 0.000 0.661 269 A CB 0.874 19.884 19.000 0.016 0.000 1.288 269 A HN -0.165 nan 8.150 nan 0.000 0.424 270 V N 1.677 121.638 119.914 0.079 0.000 2.525 270 V HA 0.374 4.493 4.120 -0.001 0.000 0.299 270 V C -0.173 175.938 176.094 0.028 0.000 1.034 270 V CA -0.295 62.035 62.300 0.050 0.000 0.863 270 V CB 1.519 33.337 31.823 -0.008 0.000 0.999 270 V HN 0.732 nan 8.190 nan 0.000 0.423 271 I N 5.464 126.035 120.570 0.000 0.000 2.683 271 I HA 0.169 4.339 4.170 -0.001 0.000 0.286 271 I C 1.258 177.286 176.117 -0.149 0.000 1.175 271 I CA 0.132 61.326 61.300 -0.177 0.000 1.429 271 I CB 0.500 38.391 38.000 -0.181 0.000 1.371 271 I HN 0.648 nan 8.210 nan 0.000 0.569 272 R N 3.218 123.610 120.500 -0.180 0.000 2.167 272 R HA 0.195 4.535 4.340 -0.001 0.000 0.195 272 R C 0.175 176.406 176.300 -0.115 0.000 1.027 272 R CA 0.496 56.540 56.100 -0.093 0.000 1.114 272 R CB 0.143 30.443 30.300 0.001 0.000 1.075 272 R HN 0.743 nan 8.270 nan 0.000 0.538 273 S N 0.049 115.650 115.700 -0.165 0.000 2.541 273 S HA 0.724 5.194 4.470 -0.001 0.000 0.280 273 S C -0.372 174.075 174.600 -0.255 0.000 1.112 273 S CA -0.849 57.251 58.200 -0.168 0.000 0.925 273 S CB 2.522 65.663 63.200 -0.099 0.000 1.067 273 S HN 0.004 nan 8.310 nan 0.000 0.479 274 M N 1.947 121.370 119.600 -0.294 0.000 2.464 274 M HA 0.837 5.317 4.480 -0.001 0.000 0.308 274 M C -0.666 175.500 176.300 -0.223 0.000 1.127 274 M CA -0.569 54.457 55.300 -0.455 0.000 0.913 274 M CB 2.471 34.495 32.600 -0.960 0.000 1.689 274 M HN 1.044 nan 8.290 nan 0.000 0.445 275 A N 1.683 124.475 122.820 -0.046 0.000 2.604 275 A HA 0.892 5.211 4.320 -0.001 0.000 0.295 275 A C -1.483 176.149 177.584 0.080 0.000 1.067 275 A CA -0.790 51.252 52.037 0.009 0.000 0.683 275 A CB 1.628 20.616 19.000 -0.020 0.000 1.281 275 A HN 0.931 nan 8.150 nan 0.000 0.407 276 V N -2.090 117.851 119.914 0.045 0.000 2.971 276 V HA 1.038 5.157 4.120 -0.001 0.000 0.309 276 V C -0.181 175.920 176.094 0.011 0.000 1.130 276 V CA -0.125 62.195 62.300 0.034 0.000 0.964 276 V CB 0.934 32.781 31.823 0.040 0.000 1.029 276 V HN 2.545 nan 8.190 nan 0.000 0.427 277 A N 1.945 124.766 122.820 0.003 0.000 2.583 277 A HA 1.065 5.384 4.320 -0.001 0.000 0.289 277 A C -0.170 177.416 177.584 0.003 0.000 1.151 277 A CA -0.332 51.706 52.037 0.001 0.000 0.695 277 A CB 1.624 20.622 19.000 -0.003 0.000 1.290 277 A HN 2.166 nan 8.150 nan 0.000 0.419 278 G N -0.999 107.807 108.800 0.010 0.000 2.519 278 G HA2 0.772 4.732 3.960 -0.001 0.000 0.307 278 G HA3 0.772 4.732 3.960 -0.001 0.000 0.307 278 G C -0.548 174.371 174.900 0.032 0.000 1.266 278 G CA 0.035 45.144 45.100 0.016 0.000 0.970 278 G HN 1.953 nan 8.290 nan 0.000 0.481 279 V N -2.075 117.863 119.914 0.040 0.000 3.156 279 V HA 0.632 4.751 4.120 -0.001 0.000 0.310 279 V C -0.899 175.223 176.094 0.047 0.000 1.234 279 V CA -1.389 60.949 62.300 0.064 0.000 1.065 279 V CB 1.825 33.712 31.823 0.107 0.000 1.088 279 V HN 0.566 nan 8.190 nan 0.000 0.451 280 D N 1.734 122.163 120.400 0.047 0.000 2.390 280 D HA 0.242 4.882 4.640 -0.001 0.000 0.249 280 D C -1.851 174.464 176.300 0.026 0.000 1.144 280 D CA -0.950 53.068 54.000 0.030 0.000 0.880 280 D CB 1.808 42.619 40.800 0.019 0.000 1.182 280 D HN 0.380 nan 8.370 nan 0.000 0.451 281 P HA -0.192 nan 4.420 nan 0.000 0.216 281 P C 1.150 178.454 177.300 0.007 0.000 1.150 281 P CA 1.461 64.569 63.100 0.015 0.000 0.843 281 P CB 0.222 31.932 31.700 0.017 0.000 0.787 282 A N -0.432 122.390 122.820 0.003 0.000 2.070 282 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 282 A C 1.605 179.178 177.584 -0.017 0.000 1.159 282 A CA 1.346 53.376 52.037 -0.012 0.000 0.656 282 A CB -1.224 17.769 19.000 -0.012 0.000 0.800 282 A HN 0.404 nan 8.150 nan 0.000 0.453 283 I N -3.847 116.724 120.570 0.002 0.000 2.979 283 I HA 0.285 4.455 4.170 -0.001 0.000 0.337 283 I C 0.918 177.068 176.117 0.055 0.000 1.453 283 I CA -0.408 60.901 61.300 0.016 0.000 0.891 283 I CB 0.262 38.268 38.000 0.010 0.000 1.887 283 I HN 0.159 nan 8.210 nan 0.000 0.546 284 M N 0.040 119.663 119.600 0.038 0.000 2.435 284 M HA 0.152 4.631 4.480 -0.001 0.000 0.262 284 M C 1.716 178.051 176.300 0.058 0.000 1.065 284 M CA 1.996 57.323 55.300 0.045 0.000 1.076 284 M CB -1.333 31.281 32.600 0.023 0.000 1.403 284 M HN 0.282 nan 8.290 nan 0.000 0.454 285 G N -1.072 107.770 108.800 0.070 0.000 2.559 285 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 285 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 285 G C 0.933 175.882 174.900 0.082 0.000 1.126 285 G CA 0.158 45.301 45.100 0.071 0.000 0.778 285 G HN 0.624 nan 8.290 nan 0.000 0.543 286 Y N 1.691 121.970 120.300 -0.036 0.000 2.532 286 Y HA 0.341 4.891 4.550 -0.001 0.000 0.283 286 Y C 2.153 178.038 175.900 -0.025 0.000 1.181 286 Y CA -0.551 57.524 58.100 -0.042 0.000 1.256 286 Y CB 0.064 38.512 38.460 -0.019 0.000 1.112 286 Y HN 0.060 nan 8.280 nan 0.000 0.521 287 G N 0.816 109.604 108.800 -0.019 0.000 2.408 287 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 287 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 287 G C -0.568 174.263 174.900 -0.114 0.000 1.150 287 G CA 0.442 45.512 45.100 -0.049 0.000 0.776 287 G HN 0.322 nan 8.290 nan 0.000 0.542 288 P HA -0.137 nan 4.420 nan 0.000 0.216 288 P C 2.343 179.540 177.300 -0.173 0.000 1.153 288 P CA 1.491 64.511 63.100 -0.134 0.000 0.858 288 P CB -0.174 31.450 31.700 -0.126 0.000 0.789 289 V N -0.195 119.533 119.914 -0.310 0.000 2.287 289 V HA -0.120 3.999 4.120 -0.001 0.000 0.248 289 V C -0.800 175.188 176.094 -0.176 0.000 1.053 289 V CA 2.515 64.635 62.300 -0.300 0.000 1.027 289 V CB -2.208 29.286 31.823 -0.549 0.000 0.646 289 V HN 0.131 nan 8.190 nan 0.000 0.447 290 P HA -0.006 nan 4.420 nan 0.000 0.220 290 P C 1.727 178.998 177.300 -0.047 0.000 1.148 290 P CA 1.976 65.038 63.100 -0.062 0.000 0.803 290 P CB -0.250 31.436 31.700 -0.025 0.000 0.782 291 A N -1.043 121.744 122.820 -0.055 0.000 1.898 291 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 291 A C 2.177 179.742 177.584 -0.032 0.000 1.183 291 A CA 1.917 53.935 52.037 -0.032 0.000 0.622 291 A CB -1.715 17.270 19.000 -0.025 0.000 0.824 291 A HN 0.106 nan 8.150 nan 0.000 0.444 292 T N 0.319 114.846 114.554 -0.046 0.000 2.746 292 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 292 T C 2.074 176.750 174.700 -0.039 0.000 1.039 292 T CA 1.762 63.839 62.100 -0.038 0.000 1.142 292 T CB -0.289 68.550 68.868 -0.048 0.000 0.866 292 T HN 0.579 nan 8.240 nan 0.000 0.444 293 Q N 0.655 120.429 119.800 -0.045 0.000 2.030 293 Q HA -0.112 4.228 4.340 -0.001 0.000 0.204 293 Q C 2.386 178.366 176.000 -0.033 0.000 0.986 293 Q CA 1.316 57.097 55.803 -0.037 0.000 0.843 293 Q CB -0.204 28.515 28.738 -0.033 0.000 0.904 293 Q HN 0.413 nan 8.270 nan 0.000 0.420 294 K N 0.091 120.473 120.400 -0.030 0.000 2.360 294 K HA -0.119 4.201 4.320 -0.001 0.000 0.201 294 K C 1.741 178.320 176.600 -0.036 0.000 1.046 294 K CA 0.894 57.163 56.287 -0.029 0.000 0.945 294 K CB 0.032 32.519 32.500 -0.023 0.000 0.750 294 K HN 0.178 nan 8.250 nan 0.000 0.464 295 A N 0.991 123.789 122.820 -0.037 0.000 1.861 295 A HA 0.007 4.327 4.320 -0.001 0.000 0.212 295 A C 1.995 179.552 177.584 -0.045 0.000 1.199 295 A CA 0.564 52.574 52.037 -0.046 0.000 0.613 295 A CB -0.446 18.532 19.000 -0.038 0.000 0.846 295 A HN 0.246 nan 8.150 nan 0.000 0.446 296 L N -0.254 120.945 121.223 -0.040 0.000 2.079 296 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 296 L C 2.622 179.463 176.870 -0.048 0.000 1.081 296 L CA 1.888 56.701 54.840 -0.046 0.000 0.752 296 L CB -0.443 41.585 42.059 -0.051 0.000 0.896 296 L HN 0.432 nan 8.230 nan 0.000 0.433 297 K N 0.609 120.983 120.400 -0.042 0.000 2.097 297 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 297 K C 2.134 178.711 176.600 -0.038 0.000 1.050 297 K CA 1.158 57.422 56.287 -0.039 0.000 0.938 297 K CB 0.067 32.547 32.500 -0.032 0.000 0.718 297 K HN 0.229 nan 8.250 nan 0.000 0.442 298 R N -0.627 119.848 120.500 -0.041 0.000 2.339 298 R HA -0.001 4.339 4.340 -0.001 0.000 0.199 298 R C 1.264 177.539 176.300 -0.041 0.000 1.018 298 R CA 0.640 56.714 56.100 -0.045 0.000 1.036 298 R CB 0.219 30.484 30.300 -0.058 0.000 0.899 298 R HN 0.141 nan 8.270 nan 0.000 0.473 299 A N -0.295 122.504 122.820 -0.035 0.000 2.469 299 A HA 0.303 4.623 4.320 -0.001 0.000 0.245 299 A C 1.030 178.601 177.584 -0.023 0.000 1.221 299 A CA 0.303 52.331 52.037 -0.016 0.000 0.946 299 A CB 0.544 19.546 19.000 0.004 0.000 1.049 299 A HN 0.260 nan 8.150 nan 0.000 0.529 300 G N 0.175 108.953 108.800 -0.038 0.000 2.338 300 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.296 300 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.296 300 G C -0.092 174.761 174.900 -0.078 0.000 1.040 300 G CA 1.010 46.083 45.100 -0.046 0.000 1.004 300 G HN 0.607 nan 8.290 nan 0.000 0.509 301 L N -1.370 119.794 121.223 -0.099 0.000 2.194 301 L HA 0.705 5.044 4.340 -0.001 0.000 0.248 301 L C -0.006 176.789 176.870 -0.124 0.000 1.071 301 L CA -1.528 53.217 54.840 -0.159 0.000 0.901 301 L CB 1.518 43.428 42.059 -0.248 0.000 1.497 301 L HN 0.077 nan 8.230 nan 0.000 0.442 302 N N -0.300 118.314 118.700 -0.144 0.000 2.509 302 N HA 0.325 5.065 4.740 -0.001 0.000 0.280 302 N C 0.134 175.583 175.510 -0.102 0.000 1.306 302 N CA -0.706 52.283 53.050 -0.102 0.000 0.782 302 N CB 1.829 40.263 38.487 -0.088 0.000 1.493 302 N HN 0.573 nan 8.380 nan 0.000 0.498 303 M N 1.235 120.793 119.600 -0.071 0.000 2.460 303 M HA 0.067 4.547 4.480 -0.001 0.000 0.263 303 M C 1.361 177.621 176.300 -0.065 0.000 1.071 303 M CA 1.281 56.546 55.300 -0.058 0.000 1.096 303 M CB -0.420 32.155 32.600 -0.042 0.000 1.408 303 M HN 0.728 nan 8.290 nan 0.000 0.463 304 A N -1.052 121.722 122.820 -0.076 0.000 2.169 304 A HA -0.022 4.298 4.320 -0.001 0.000 0.212 304 A C 1.690 179.214 177.584 -0.099 0.000 1.153 304 A CA 1.171 53.162 52.037 -0.076 0.000 0.756 304 A CB -0.511 18.450 19.000 -0.066 0.000 0.813 304 A HN 0.494 nan 8.150 nan 0.000 0.471 305 D N -0.203 120.108 120.400 -0.148 0.000 2.289 305 D HA 0.085 4.725 4.640 -0.001 0.000 0.207 305 D C 0.430 176.630 176.300 -0.168 0.000 0.966 305 D CA 0.387 54.249 54.000 -0.230 0.000 0.868 305 D CB 0.126 40.667 40.800 -0.431 0.000 0.943 305 D HN 0.394 nan 8.370 nan 0.000 0.514 306 I N 2.209 122.728 120.570 -0.084 0.000 2.452 306 I HA -0.049 4.121 4.170 -0.001 0.000 0.287 306 I C 0.956 177.085 176.117 0.020 0.000 1.079 306 I CA -0.244 61.092 61.300 0.059 0.000 1.387 306 I CB 1.018 39.057 38.000 0.066 0.000 1.404 306 I HN -0.276 nan 8.210 nan 0.000 0.522 307 D N 5.402 125.846 120.400 0.073 0.000 2.162 307 D HA 0.041 4.681 4.640 -0.001 0.000 0.203 307 D C -0.272 175.713 176.300 -0.525 0.000 0.967 307 D CA 1.597 55.497 54.000 -0.167 0.000 0.840 307 D CB 0.137 40.942 40.800 0.009 0.000 0.972 307 D HN 0.232 nan 8.370 nan 0.000 0.482 308 F N -0.356 119.639 119.950 0.074 0.000 2.578 308 F HA 0.497 5.023 4.527 -0.001 0.000 0.311 308 F C -0.288 175.546 175.800 0.056 0.000 1.094 308 F CA -0.986 57.047 58.000 0.054 0.000 0.923 308 F CB 2.022 41.042 39.000 0.033 0.000 1.230 308 F HN -0.379 nan 8.300 nan 0.000 0.450 309 I N 2.138 122.835 120.570 0.212 0.000 2.545 309 I HA 0.395 4.564 4.170 -0.001 0.000 0.292 309 I C -0.871 175.324 176.117 0.129 0.000 1.040 309 I CA -0.792 60.593 61.300 0.142 0.000 1.068 309 I CB 2.129 40.182 38.000 0.089 0.000 1.251 309 I HN 0.428 nan 8.210 nan 0.000 0.424 310 E N 5.662 125.921 120.200 0.098 0.000 2.207 310 E HA 0.349 4.698 4.350 -0.001 0.000 0.250 310 E C -1.474 175.165 176.600 0.066 0.000 0.890 310 E CA -0.748 55.695 56.400 0.072 0.000 0.749 310 E CB 2.312 32.029 29.700 0.028 0.000 1.193 310 E HN 0.297 nan 8.360 nan 0.000 0.423 311 L N 4.241 125.510 121.223 0.077 0.000 2.294 311 L HA 0.348 4.687 4.340 -0.001 0.000 0.283 311 L C -0.237 176.672 176.870 0.065 0.000 1.015 311 L CA -0.615 54.262 54.840 0.061 0.000 0.831 311 L CB 0.967 43.065 42.059 0.064 0.000 1.217 311 L HN 0.221 nan 8.230 nan 0.000 0.420 312 N N 3.342 122.063 118.700 0.034 0.000 2.374 312 N HA -0.067 4.673 4.740 -0.001 0.000 0.269 312 N C -0.453 175.052 175.510 -0.008 0.000 1.310 312 N CA 0.502 53.563 53.050 0.017 0.000 0.877 312 N CB 0.402 38.891 38.487 0.002 0.000 1.096 312 N HN 0.600 nan 8.380 nan 0.000 0.484 313 E N 3.289 123.505 120.200 0.027 0.000 1.775 313 E HA 0.093 4.443 4.350 -0.001 0.000 0.266 313 E C 0.636 177.178 176.600 -0.097 0.000 1.191 313 E CA -0.378 56.062 56.400 0.067 0.000 1.048 313 E CB 0.171 29.978 29.700 0.178 0.000 1.081 313 E HN 0.689 nan 8.360 nan 0.000 0.434 314 A N 3.489 126.179 122.820 -0.218 0.000 1.828 314 A HA -0.055 4.265 4.320 -0.001 0.000 0.215 314 A C 0.376 177.579 177.584 -0.636 0.000 1.203 314 A CA 1.121 52.845 52.037 -0.521 0.000 0.614 314 A CB 0.036 18.767 19.000 -0.447 0.000 0.844 314 A HN 0.412 nan 8.150 nan 0.000 0.445 315 F N -4.169 115.770 119.950 -0.018 0.000 2.603 315 F HA 0.622 5.148 4.527 -0.001 0.000 0.317 315 F C 1.075 176.882 175.800 0.011 0.000 1.066 315 F CA -0.413 57.596 58.000 0.015 0.000 0.941 315 F CB 1.775 40.758 39.000 -0.028 0.000 1.291 315 F HN 0.143 nan 8.300 nan 0.000 0.472 316 A N 0.936 123.909 122.820 0.256 0.000 2.066 316 A HA 0.222 4.542 4.320 -0.001 0.000 0.218 316 A C 1.828 179.397 177.584 -0.026 0.000 1.157 316 A CA 1.407 53.509 52.037 0.109 0.000 0.670 316 A CB -0.885 18.247 19.000 0.219 0.000 0.804 316 A HN 0.770 nan 8.150 nan 0.000 0.453 317 A N -0.536 122.318 122.820 0.057 0.000 2.238 317 A HA 0.203 4.523 4.320 -0.001 0.000 0.208 317 A C 1.742 179.308 177.584 -0.030 0.000 1.177 317 A CA 1.248 53.279 52.037 -0.010 0.000 0.804 317 A CB -0.199 18.784 19.000 -0.028 0.000 0.823 317 A HN 0.685 nan 8.150 nan 0.000 0.482 318 Q N -2.379 117.422 119.800 0.000 0.000 2.404 318 Q HA 0.498 4.837 4.340 -0.001 0.000 0.262 318 Q C 1.653 177.600 176.000 -0.087 0.000 0.846 318 Q CA 0.935 56.733 55.803 -0.009 0.000 0.978 318 Q CB -0.383 28.419 28.738 0.108 0.000 1.156 318 Q HN 0.178 nan 8.270 nan 0.000 0.548 319 A N 1.682 124.412 122.820 -0.150 0.000 1.855 319 A HA 0.019 4.339 4.320 -0.001 0.000 0.215 319 A C 2.105 179.501 177.584 -0.313 0.000 1.191 319 A CA 1.395 53.291 52.037 -0.235 0.000 0.613 319 A CB -0.889 17.913 19.000 -0.331 0.000 0.829 319 A HN 0.347 nan 8.150 nan 0.000 0.442 320 L N -0.436 120.522 121.223 -0.442 0.000 2.013 320 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 320 L C -0.410 176.349 176.870 -0.184 0.000 1.073 320 L CA 1.799 56.442 54.840 -0.328 0.000 0.753 320 L CB -1.630 40.254 42.059 -0.292 0.000 0.890 320 L HN 0.241 nan 8.230 nan 0.000 0.432 321 P HA -0.139 nan 4.420 nan 0.000 0.216 321 P C 1.930 179.138 177.300 -0.154 0.000 1.150 321 P CA 1.158 64.108 63.100 -0.249 0.000 0.837 321 P CB 0.061 31.502 31.700 -0.432 0.000 0.786 322 V N -0.431 119.398 119.914 -0.142 0.000 2.261 322 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 322 V C 2.415 178.446 176.094 -0.105 0.000 1.047 322 V CA 1.694 63.903 62.300 -0.153 0.000 1.015 322 V CB -1.373 30.355 31.823 -0.158 0.000 0.642 322 V HN 0.059 nan 8.190 nan 0.000 0.446 323 L N -0.032 121.139 121.223 -0.086 0.000 2.187 323 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 323 L C 2.535 179.390 176.870 -0.025 0.000 1.100 323 L CA 1.717 56.530 54.840 -0.045 0.000 0.765 323 L CB -0.599 41.443 42.059 -0.030 0.000 0.904 323 L HN 0.369 nan 8.230 nan 0.000 0.437 324 K N 0.497 120.882 120.400 -0.024 0.000 2.076 324 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 324 K C 1.061 177.684 176.600 0.039 0.000 1.051 324 K CA 1.588 57.884 56.287 0.015 0.000 0.949 324 K CB 0.119 32.638 32.500 0.033 0.000 0.726 324 K HN 0.198 nan 8.250 nan 0.000 0.443 325 D N 0.409 120.840 120.400 0.052 0.000 2.349 325 D HA 0.021 4.661 4.640 -0.001 0.000 0.224 325 D C 0.959 177.269 176.300 0.016 0.000 1.029 325 D CA 0.435 54.484 54.000 0.083 0.000 0.879 325 D CB 0.342 41.261 40.800 0.198 0.000 0.906 325 D HN 0.191 nan 8.370 nan 0.000 0.528 326 L N -0.057 121.157 121.223 -0.015 0.000 2.640 326 L HA 0.194 4.533 4.340 -0.001 0.000 0.230 326 L C 0.194 177.056 176.870 -0.014 0.000 1.123 326 L CA -0.039 54.783 54.840 -0.029 0.000 0.900 326 L CB -0.014 42.019 42.059 -0.044 0.000 1.146 326 L HN -0.079 nan 8.230 nan 0.000 0.484 327 K N -0.164 120.236 120.400 -0.000 0.000 3.071 327 K HA -0.162 4.158 4.320 -0.001 0.000 0.265 327 K C 0.442 177.039 176.600 -0.004 0.000 1.060 327 K CA 0.668 56.956 56.287 0.001 0.000 0.767 327 K CB -1.824 30.675 32.500 -0.002 0.000 1.241 327 K HN 0.375 nan 8.250 nan 0.000 0.486 328 V N -3.939 115.974 119.914 -0.002 0.000 3.329 328 V HA 0.156 4.276 4.120 -0.001 0.000 0.317 328 V C 1.437 177.539 176.094 0.013 0.000 1.495 328 V CA -0.077 62.223 62.300 -0.000 0.000 1.105 328 V CB 0.220 32.040 31.823 -0.004 0.000 0.985 328 V HN 0.310 nan 8.190 nan 0.000 0.475 329 L N 1.958 123.190 121.223 0.015 0.000 2.046 329 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 329 L C 2.345 179.236 176.870 0.036 0.000 1.077 329 L CA 2.606 57.462 54.840 0.027 0.000 0.747 329 L CB -0.106 41.964 42.059 0.019 0.000 0.896 329 L HN 0.639 nan 8.230 nan 0.000 0.432 330 D N -0.928 119.487 120.400 0.025 0.000 2.371 330 D HA -0.124 4.516 4.640 -0.001 0.000 0.234 330 D C 0.630 176.942 176.300 0.019 0.000 1.049 330 D CA 0.373 54.387 54.000 0.024 0.000 0.907 330 D CB 0.022 40.832 40.800 0.016 0.000 0.891 330 D HN 0.361 nan 8.370 nan 0.000 0.531 331 K N -0.014 120.397 120.400 0.019 0.000 2.501 331 K HA 0.191 4.511 4.320 -0.001 0.000 0.204 331 K C 1.461 178.076 176.600 0.025 0.000 1.067 331 K CA -0.322 55.970 56.287 0.008 0.000 1.060 331 K CB 0.449 32.940 32.500 -0.014 0.000 0.873 331 K HN 0.155 nan 8.250 nan 0.000 0.540 332 M N 1.692 121.324 119.600 0.053 0.000 2.180 332 M HA -0.188 4.292 4.480 -0.001 0.000 0.260 332 M C 1.080 177.428 176.300 0.080 0.000 1.071 332 M CA 1.889 57.242 55.300 0.088 0.000 1.096 332 M CB -0.158 32.521 32.600 0.131 0.000 1.276 332 M HN 0.114 nan 8.290 nan 0.000 0.426 333 N N 0.278 119.019 118.700 0.069 0.000 2.588 333 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 333 N C 1.286 176.830 175.510 0.056 0.000 1.094 333 N CA 1.320 54.405 53.050 0.059 0.000 0.921 333 N CB -0.241 38.274 38.487 0.047 0.000 0.959 333 N HN 0.625 nan 8.380 nan 0.000 0.448 334 E N 0.833 121.059 120.200 0.042 0.000 2.330 334 E HA 0.001 4.351 4.350 -0.001 0.000 0.200 334 E C 0.353 176.953 176.600 0.001 0.000 0.922 334 E CA 0.367 56.779 56.400 0.020 0.000 0.935 334 E CB 0.393 30.080 29.700 -0.022 0.000 0.917 334 E HN 0.298 nan 8.360 nan 0.000 0.491 335 K N -0.314 120.092 120.400 0.009 0.000 2.972 335 K HA 0.278 4.598 4.320 -0.001 0.000 0.187 335 K C -1.071 175.596 176.600 0.111 0.000 1.122 335 K CA -0.271 56.017 56.287 0.002 0.000 1.080 335 K CB 1.306 33.667 32.500 -0.232 0.000 0.720 335 K HN -0.132 nan 8.250 nan 0.000 0.429 336 V N 1.729 121.725 119.914 0.138 0.000 2.532 336 V HA 0.211 4.331 4.120 -0.001 0.000 0.294 336 V C -0.913 175.267 176.094 0.144 0.000 1.036 336 V CA -0.947 61.438 62.300 0.141 0.000 0.876 336 V CB 1.069 32.970 31.823 0.131 0.000 1.012 336 V HN 0.550 nan 8.190 nan 0.000 0.432 337 N N 3.309 122.095 118.700 0.143 0.000 2.671 337 N HA -0.181 4.558 4.740 -0.001 0.000 0.261 337 N C 0.582 176.169 175.510 0.128 0.000 1.053 337 N CA 0.581 53.704 53.050 0.122 0.000 0.732 337 N CB -0.760 37.779 38.487 0.086 0.000 0.887 337 N HN 0.704 nan 8.380 nan 0.000 0.546 338 L N -1.021 120.318 121.223 0.193 0.000 2.313 338 L HA -0.052 4.288 4.340 -0.001 0.000 0.214 338 L C 1.246 178.186 176.870 0.117 0.000 1.119 338 L CA 0.866 55.808 54.840 0.171 0.000 0.809 338 L CB -0.138 42.054 42.059 0.222 0.000 0.933 338 L HN 0.403 nan 8.230 nan 0.000 0.449 339 H N -0.524 118.546 119.070 -0.000 0.000 2.586 339 H HA 0.429 4.985 4.556 -0.001 0.000 0.273 339 H C 0.791 176.244 175.328 0.209 0.000 0.997 339 H CA 0.175 56.220 56.048 -0.005 0.000 1.177 339 H CB 0.605 30.238 29.762 -0.215 0.000 1.471 339 H HN 0.272 nan 8.280 nan 0.000 0.538 340 G N -1.392 107.550 108.800 0.236 0.000 2.357 340 G HA2 0.342 4.302 3.960 -0.001 0.000 0.643 340 G HA3 0.342 4.302 3.960 -0.001 0.000 0.643 340 G C -0.219 174.737 174.900 0.094 0.000 1.358 340 G CA -0.560 44.632 45.100 0.154 0.000 0.986 340 G HN 0.509 nan 8.290 nan 0.000 0.620 341 G N -1.608 107.191 108.800 -0.002 0.000 3.140 341 G HA2 0.812 4.772 3.960 -0.001 0.000 0.271 341 G HA3 0.812 4.772 3.960 -0.001 0.000 0.271 341 G C 1.117 176.004 174.900 -0.023 0.000 1.370 341 G CA 0.814 45.910 45.100 -0.006 0.000 1.014 341 G HN 1.927 nan 8.290 nan 0.000 0.541 342 A N -0.778 122.041 122.820 -0.000 0.000 2.067 342 A HA 0.076 4.396 4.320 -0.001 0.000 0.219 342 A C 2.162 179.724 177.584 -0.038 0.000 1.158 342 A CA 1.021 53.059 52.037 0.002 0.000 0.661 342 A CB -0.508 18.500 19.000 0.013 0.000 0.801 342 A HN 0.516 nan 8.150 nan 0.000 0.452 343 I N -0.990 119.539 120.570 -0.067 0.000 2.614 343 I HA -0.201 3.969 4.170 -0.001 0.000 0.258 343 I C 2.379 178.343 176.117 -0.255 0.000 1.189 343 I CA 1.115 62.358 61.300 -0.095 0.000 1.462 343 I CB -0.072 37.894 38.000 -0.058 0.000 1.092 343 I HN 0.369 nan 8.210 nan 0.000 0.442 344 A N -0.362 122.261 122.820 -0.328 0.000 2.287 344 A HA 0.349 4.668 4.320 -0.001 0.000 0.214 344 A C 1.786 179.280 177.584 -0.150 0.000 1.228 344 A CA -0.075 51.697 52.037 -0.441 0.000 0.939 344 A CB 0.119 18.790 19.000 -0.548 0.000 0.992 344 A HN 0.313 nan 8.150 nan 0.000 0.502 345 L N -0.663 120.500 121.223 -0.101 0.000 2.664 345 L HA 0.411 4.750 4.340 -0.001 0.000 0.233 345 L C 1.113 177.959 176.870 -0.041 0.000 1.113 345 L CA 0.409 55.206 54.840 -0.071 0.000 0.896 345 L CB 0.000 42.018 42.059 -0.069 0.000 1.163 345 L HN 0.507 nan 8.230 nan 0.000 0.497 346 G N 0.484 109.272 108.800 -0.020 0.000 2.781 346 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.683 346 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.683 346 G C -0.848 174.093 174.900 0.068 0.000 1.390 346 G CA -0.479 44.625 45.100 0.006 0.000 0.850 346 G HN 0.435 nan 8.290 nan 0.000 0.557 347 H N 1.005 120.051 119.070 -0.041 0.000 2.569 347 H HA 0.578 5.134 4.556 -0.001 0.000 0.247 347 H C -2.618 172.717 175.328 0.012 0.000 1.346 347 H CA -1.696 54.353 56.048 0.002 0.000 1.502 347 H CB 1.273 31.055 29.762 0.034 0.000 1.512 347 H HN 0.360 nan 8.280 nan 0.000 0.502 348 P HA 0.047 nan 4.420 nan 0.000 0.273 348 P C 0.737 177.870 177.300 -0.278 0.000 1.319 348 P CA 0.164 63.094 63.100 -0.284 0.000 0.885 348 P CB -0.172 31.412 31.700 -0.194 0.000 1.015 349 F N 1.785 121.485 119.950 -0.416 0.000 2.101 349 F HA -0.330 4.197 4.527 -0.001 0.000 0.298 349 F C 2.261 177.926 175.800 -0.225 0.000 1.076 349 F CA 1.212 59.016 58.000 -0.327 0.000 1.248 349 F CB -0.597 38.331 39.000 -0.119 0.000 0.999 349 F HN 0.387 nan 8.300 nan 0.000 0.488 350 G N -2.250 106.562 108.800 0.019 0.000 2.796 350 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.210 350 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.210 350 G C 1.358 176.172 174.900 -0.144 0.000 1.146 350 G CA 0.622 45.694 45.100 -0.047 0.000 0.779 350 G HN 0.524 nan 8.290 nan 0.000 0.535 351 C N 0.084 119.295 119.300 -0.149 0.000 2.527 351 C HA 0.229 4.688 4.460 -0.001 0.000 0.280 351 C C 2.912 177.833 174.990 -0.114 0.000 1.353 351 C CA 1.304 60.222 59.018 -0.166 0.000 1.749 351 C CB -0.558 27.101 27.740 -0.135 0.000 2.088 351 C HN 0.269 nan 8.230 nan 0.000 0.508 352 S N 1.240 116.875 115.700 -0.109 0.000 2.423 352 S HA -0.068 4.401 4.470 -0.001 0.000 0.238 352 S C 1.922 176.520 174.600 -0.003 0.000 1.028 352 S CA 1.630 59.814 58.200 -0.026 0.000 1.000 352 S CB -0.870 62.333 63.200 0.006 0.000 0.797 352 S HN 0.881 nan 8.310 nan 0.000 0.487 353 G N 1.561 110.334 108.800 -0.045 0.000 2.587 353 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.217 353 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.217 353 G C 1.475 176.345 174.900 -0.049 0.000 1.240 353 G CA 0.987 46.056 45.100 -0.051 0.000 0.794 353 G HN 0.638 nan 8.290 nan 0.000 0.580 354 A N -0.423 122.358 122.820 -0.064 0.000 2.123 354 A HA 0.227 4.546 4.320 -0.001 0.000 0.214 354 A C 2.280 179.842 177.584 -0.035 0.000 1.152 354 A CA 1.171 53.180 52.037 -0.047 0.000 0.728 354 A CB -0.276 18.712 19.000 -0.021 0.000 0.814 354 A HN 0.302 nan 8.150 nan 0.000 0.464 355 R N 0.841 121.363 120.500 0.036 0.000 2.080 355 R HA -0.161 4.179 4.340 -0.001 0.000 0.236 355 R C 2.013 178.305 176.300 -0.014 0.000 1.137 355 R CA 2.159 58.342 56.100 0.139 0.000 0.943 355 R CB -0.528 29.830 30.300 0.097 0.000 0.846 355 R HN 0.717 nan 8.270 nan 0.000 0.431 356 I N -1.669 118.877 120.570 -0.040 0.000 2.439 356 I HA -0.086 4.084 4.170 -0.001 0.000 0.251 356 I C 1.852 177.860 176.117 -0.182 0.000 1.139 356 I CA 1.296 62.558 61.300 -0.063 0.000 1.438 356 I CB -0.300 37.699 38.000 -0.002 0.000 1.085 356 I HN -0.079 nan 8.210 nan 0.000 0.427 357 S N 1.766 117.329 115.700 -0.228 0.000 2.383 357 S HA 0.000 4.470 4.470 -0.001 0.000 0.227 357 S C 2.090 176.259 174.600 -0.719 0.000 1.026 357 S CA 1.279 59.269 58.200 -0.350 0.000 0.981 357 S CB -0.687 62.406 63.200 -0.179 0.000 0.818 357 S HN 0.722 nan 8.310 nan 0.000 0.472 358 G N 1.438 109.617 108.800 -1.035 0.000 2.402 358 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 358 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 358 G C 1.422 175.570 174.900 -1.254 0.000 1.162 358 G CA 1.387 45.280 45.100 -2.011 0.000 0.777 358 G HN 0.490 nan 8.290 nan 0.000 0.539 359 T N 1.240 115.365 114.554 -0.715 0.000 2.788 359 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 359 T C 2.232 176.714 174.700 -0.362 0.000 1.044 359 T CA 1.099 63.028 62.100 -0.285 0.000 1.139 359 T CB -0.187 68.648 68.868 -0.056 0.000 0.867 359 T HN 0.145 nan 8.240 nan 0.000 0.454 360 L N 1.384 122.388 121.223 -0.365 0.000 2.012 360 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 360 L C 2.120 178.785 176.870 -0.341 0.000 1.073 360 L CA 1.637 56.301 54.840 -0.293 0.000 0.748 360 L CB -0.784 41.139 42.059 -0.227 0.000 0.891 360 L HN 0.250 nan 8.230 nan 0.000 0.431 361 L N -0.419 120.538 121.223 -0.442 0.000 2.079 361 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 361 L C 2.387 179.084 176.870 -0.288 0.000 1.081 361 L CA 1.410 56.028 54.840 -0.369 0.000 0.752 361 L CB -1.019 40.788 42.059 -0.420 0.000 0.896 361 L HN 0.417 nan 8.230 nan 0.000 0.433 362 N N -0.025 118.494 118.700 -0.301 0.000 2.142 362 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 362 N C 1.929 177.223 175.510 -0.359 0.000 1.023 362 N CA 1.225 54.116 53.050 -0.265 0.000 0.852 362 N CB -0.119 38.232 38.487 -0.226 0.000 0.998 362 N HN 0.141 nan 8.380 nan 0.000 0.424 363 V N 1.887 121.499 119.914 -0.503 0.000 2.490 363 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 363 V C 2.338 178.024 176.094 -0.680 0.000 1.061 363 V CA 1.314 63.266 62.300 -0.581 0.000 1.064 363 V CB -0.413 31.091 31.823 -0.532 0.000 0.670 363 V HN 0.282 nan 8.190 nan 0.000 0.461 364 M N -0.361 118.931 119.600 -0.513 0.000 2.123 364 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 364 M C 2.368 178.506 176.300 -0.270 0.000 1.069 364 M CA 1.774 56.824 55.300 -0.416 0.000 1.133 364 M CB -0.512 31.990 32.600 -0.164 0.000 1.356 364 M HN 0.175 nan 8.290 nan 0.000 0.415 365 K N 0.589 120.864 120.400 -0.208 0.000 2.211 365 K HA -0.161 4.158 4.320 -0.001 0.000 0.203 365 K C 1.798 178.323 176.600 -0.125 0.000 1.050 365 K CA 1.273 57.481 56.287 -0.133 0.000 0.945 365 K CB 0.091 32.526 32.500 -0.109 0.000 0.732 365 K HN 0.405 nan 8.250 nan 0.000 0.451 366 Q N -0.410 119.288 119.800 -0.169 0.000 2.378 366 Q HA 0.018 4.358 4.340 -0.001 0.000 0.205 366 Q C 0.191 176.124 176.000 -0.113 0.000 0.954 366 Q CA 0.568 56.300 55.803 -0.119 0.000 0.901 366 Q CB 0.417 29.104 28.738 -0.085 0.000 0.981 366 Q HN 0.293 nan 8.270 nan 0.000 0.483 367 N N -0.886 117.707 118.700 -0.179 0.000 2.377 367 N HA 0.105 4.845 4.740 -0.001 0.000 0.259 367 N C -0.112 175.424 175.510 0.043 0.000 1.332 367 N CA 0.496 53.503 53.050 -0.071 0.000 0.877 367 N CB 1.639 40.071 38.487 -0.092 0.000 1.299 367 N HN 0.204 nan 8.380 nan 0.000 0.501 368 G N 0.871 109.675 108.800 0.006 0.000 2.321 368 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.287 368 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.287 368 G C 0.620 175.602 174.900 0.137 0.000 1.018 368 G CA 0.463 45.597 45.100 0.056 0.000 0.855 368 G HN 0.511 nan 8.290 nan 0.000 0.507 369 G N -2.011 106.891 108.800 0.170 0.000 2.599 369 G HA2 0.559 4.519 3.960 -0.001 0.000 0.264 369 G HA3 0.559 4.519 3.960 -0.001 0.000 0.264 369 G C 0.794 175.802 174.900 0.180 0.000 1.200 369 G CA 0.831 46.148 45.100 0.362 0.000 0.896 369 G HN 0.429 nan 8.290 nan 0.000 0.536 370 T N -0.555 114.124 114.554 0.207 0.000 3.311 370 T HA 0.229 4.579 4.350 -0.001 0.000 0.239 370 T C -0.121 174.548 174.700 -0.052 0.000 0.976 370 T CA 0.256 62.394 62.100 0.062 0.000 1.283 370 T CB 0.041 69.005 68.868 0.159 0.000 1.113 370 T HN 0.223 nan 8.240 nan 0.000 0.392 371 F N 1.721 121.737 119.950 0.111 0.000 2.408 371 F HA 0.672 5.199 4.527 -0.001 0.000 0.344 371 F C 0.868 176.756 175.800 0.147 0.000 1.112 371 F CA -0.899 57.164 58.000 0.105 0.000 1.096 371 F CB 1.261 40.296 39.000 0.059 0.000 1.129 371 F HN 0.212 nan 8.300 nan 0.000 0.486 372 G N 2.241 111.228 108.800 0.311 0.000 2.498 372 G HA2 0.653 4.613 3.960 -0.001 0.000 0.312 372 G HA3 0.653 4.613 3.960 -0.001 0.000 0.312 372 G C -2.284 172.781 174.900 0.274 0.000 1.230 372 G CA -0.723 44.546 45.100 0.282 0.000 0.968 372 G HN 0.532 nan 8.290 nan 0.000 0.481 373 L N 1.575 122.927 121.223 0.216 0.000 2.372 373 L HA 0.649 4.988 4.340 -0.001 0.000 0.274 373 L C 0.047 177.011 176.870 0.156 0.000 0.988 373 L CA -0.725 54.215 54.840 0.168 0.000 0.833 373 L CB 1.989 44.111 42.059 0.106 0.000 1.236 373 L HN 0.507 nan 8.230 nan 0.000 0.410 374 S N 2.147 117.962 115.700 0.190 0.000 2.532 374 S HA 0.723 5.193 4.470 -0.001 0.000 0.318 374 S C -0.193 174.467 174.600 0.100 0.000 1.083 374 S CA -0.493 57.800 58.200 0.155 0.000 1.131 374 S CB 1.116 64.468 63.200 0.253 0.000 0.973 374 S HN 0.725 nan 8.310 nan 0.000 0.468 375 T N 3.799 118.387 114.554 0.056 0.000 2.906 375 T HA 0.823 5.172 4.350 -0.001 0.000 0.295 375 T C -0.946 173.759 174.700 0.008 0.000 1.075 375 T CA -0.821 61.293 62.100 0.024 0.000 1.005 375 T CB 1.342 70.212 68.868 0.003 0.000 1.136 375 T HN 0.962 nan 8.240 nan 0.000 0.498 376 M N 2.013 121.607 119.600 -0.009 0.000 2.562 376 M HA 0.578 5.058 4.480 -0.001 0.000 0.281 376 M C -0.783 175.498 176.300 -0.033 0.000 1.195 376 M CA -1.130 54.158 55.300 -0.019 0.000 0.888 376 M CB 0.819 33.420 32.600 0.002 0.000 1.731 376 M HN 0.719 nan 8.290 nan 0.000 0.493 377 C N 1.200 120.472 119.300 -0.046 0.000 2.466 377 C HA 0.885 5.345 4.460 -0.001 0.000 0.379 377 C C 0.006 174.973 174.990 -0.039 0.000 1.251 377 C CA -0.582 58.413 59.018 -0.039 0.000 2.263 377 C CB -0.195 27.529 27.740 -0.028 0.000 2.511 377 C HN 0.840 nan 8.230 nan 0.000 0.573 378 I N 1.792 122.344 120.570 -0.030 0.000 2.608 378 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 378 I C 1.122 177.217 176.117 -0.037 0.000 1.049 378 I CA -0.321 60.955 61.300 -0.040 0.000 1.063 378 I CB 1.719 39.696 38.000 -0.038 0.000 1.248 378 I HN 1.028 nan 8.210 nan 0.000 0.424 379 G N 4.670 113.432 108.800 -0.063 0.000 2.720 379 G HA2 0.220 4.179 3.960 -0.001 0.000 0.237 379 G HA3 0.220 4.179 3.960 -0.001 0.000 0.237 379 G C 0.569 175.452 174.900 -0.028 0.000 1.239 379 G CA -0.272 44.799 45.100 -0.049 0.000 0.847 379 G HN 0.699 nan 8.290 nan 0.000 0.593 380 L N -0.165 121.050 121.223 -0.013 0.000 3.843 380 L HA -0.196 4.144 4.340 -0.001 0.000 0.411 380 L C 1.426 178.297 176.870 0.002 0.000 1.205 380 L CA 1.622 56.460 54.840 -0.003 0.000 0.945 380 L CB -2.066 39.989 42.059 -0.006 0.000 1.929 380 L HN 2.284 nan 8.230 nan 0.000 0.934 381 G N 0.560 109.364 108.800 0.007 0.000 2.462 381 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.283 381 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.283 381 G C -0.002 174.905 174.900 0.011 0.000 1.043 381 G CA 0.569 45.679 45.100 0.017 0.000 1.300 381 G HN 0.588 nan 8.290 nan 0.000 0.518 382 Q N -1.200 118.602 119.800 0.004 0.000 2.534 382 Q HA 0.745 5.085 4.340 -0.001 0.000 0.290 382 Q C 0.013 176.007 176.000 -0.010 0.000 0.991 382 Q CA -0.523 55.278 55.803 -0.004 0.000 0.783 382 Q CB 2.516 31.246 28.738 -0.013 0.000 1.470 382 Q HN 1.143 nan 8.270 nan 0.000 0.406 383 G N 0.489 109.281 108.800 -0.014 0.000 2.690 383 G HA2 0.784 4.744 3.960 -0.001 0.000 0.293 383 G HA3 0.784 4.744 3.960 -0.001 0.000 0.293 383 G C -1.919 172.971 174.900 -0.017 0.000 1.399 383 G CA -0.413 44.673 45.100 -0.023 0.000 0.890 383 G HN 0.534 nan 8.290 nan 0.000 0.485 384 I N 0.095 120.654 120.570 -0.017 0.000 2.722 384 I HA 0.745 4.915 4.170 -0.001 0.000 0.292 384 I C -0.743 175.381 176.117 0.012 0.000 1.267 384 I CA -0.797 60.502 61.300 -0.002 0.000 1.036 384 I CB 2.024 39.999 38.000 -0.040 0.000 1.281 384 I HN 0.986 nan 8.210 nan 0.000 0.423 385 A N 3.998 126.849 122.820 0.052 0.000 2.569 385 A HA 0.984 5.304 4.320 -0.001 0.000 0.290 385 A C -1.156 176.485 177.584 0.094 0.000 1.136 385 A CA -0.516 51.554 52.037 0.054 0.000 0.710 385 A CB 2.170 21.181 19.000 0.018 0.000 1.303 385 A HN 0.601 nan 8.150 nan 0.000 0.413 386 T N -0.213 114.370 114.554 0.049 0.000 2.942 386 T HA 0.540 4.890 4.350 -0.001 0.000 0.327 386 T C -1.500 173.100 174.700 -0.166 0.000 1.360 386 T CA -0.430 61.617 62.100 -0.087 0.000 1.055 386 T CB 1.574 70.388 68.868 -0.090 0.000 1.261 386 T HN 0.893 nan 8.240 nan 0.000 0.485 387 V N 2.892 122.609 119.914 -0.329 0.000 2.407 387 V HA 0.602 4.722 4.120 -0.001 0.000 0.291 387 V C -1.189 174.717 176.094 -0.312 0.000 1.018 387 V CA -0.804 61.407 62.300 -0.150 0.000 0.842 387 V CB 0.675 32.505 31.823 0.011 0.000 0.996 387 V HN 0.788 nan 8.190 nan 0.000 0.426 388 F N 2.228 122.191 119.950 0.021 0.000 2.450 388 F HA 0.626 5.153 4.527 -0.001 0.000 0.332 388 F C 0.384 176.097 175.800 -0.144 0.000 1.093 388 F CA -0.693 57.277 58.000 -0.049 0.000 1.003 388 F CB 1.579 40.544 39.000 -0.058 0.000 1.151 388 F HN 0.483 nan 8.300 nan 0.000 0.474 389 E N 2.240 122.397 120.200 -0.073 0.000 2.199 389 E HA 0.380 4.730 4.350 -0.001 0.000 0.269 389 E C -0.803 175.678 176.600 -0.197 0.000 0.899 389 E CA -0.978 55.202 56.400 -0.366 0.000 0.772 389 E CB 0.989 30.356 29.700 -0.555 0.000 1.155 389 E HN 0.421 nan 8.360 nan 0.000 0.408 390 R N 3.258 123.633 120.500 -0.209 0.000 2.235 390 R HA 0.391 4.731 4.340 -0.001 0.000 0.338 390 R C -0.817 175.421 176.300 -0.103 0.000 1.087 390 R CA -0.207 55.827 56.100 -0.111 0.000 0.948 390 R CB 0.492 30.748 30.300 -0.072 0.000 1.099 390 R HN 0.440 nan 8.270 nan 0.000 0.483 391 V N 0.000 119.869 119.914 -0.075 0.000 2.409 391 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 391 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 391 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 391 V HN 0.000 nan 8.190 nan 0.000 0.556