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 3e5n_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKIRVGLIFG GKSAEHEVSL QSARNILDAL DPQRFEPVLI GIDKQGQWHV DATA SEQUENCE NDPDSFLLHA DDPARIALHR SGRGVALLPG AQQQQLRPIQ XXQALAQIDV DATA SEQUENCE VFPIVHGTLG EDGSLQGLLR MANLPFVGSG VLGSAVAMDK DMAKRVLRDA DATA SEQUENCE RLAVAPFVCF DRHTAAHADV DTLIAQLGLP LFVKPANQGS SVGVSQVRTA DATA SEQUENCE DAFAAALALA LAYDHKVLVE AAVAGREIEC AVLGNAVPHA SVCGEVVVXX DATA SEQUENCE XXXXXXXXXX XXXXXEIVIP ADIDAQTQQR IQQIAVQAYQ ALGCAGMARV DATA SEQUENCE DVFLCADGRI VINEVNTLPG FTRISVYPKL WQASGLDYRG LITRLIELAL DATA SEQUENCE ERHTDDQLL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.275 176.300 -0.042 0.000 0.893 2 R CA 0.000 56.085 56.100 -0.026 0.000 0.921 2 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 3 K N 1.233 121.610 120.400 -0.038 0.000 2.414 3 K HA 0.242 4.552 4.320 -0.015 0.000 0.272 3 K C 0.079 176.683 176.600 0.008 0.000 0.993 3 K CA 0.440 56.700 56.287 -0.046 0.000 0.964 3 K CB 0.423 32.910 32.500 -0.021 0.000 0.925 3 K HN 0.279 nan 8.250 nan 0.000 0.487 4 I N -0.821 119.788 120.570 0.065 0.000 2.562 4 I HA 0.451 4.611 4.170 -0.015 0.000 0.301 4 I C -0.711 175.520 176.117 0.189 0.000 1.003 4 I CA -0.926 60.458 61.300 0.139 0.000 1.127 4 I CB 1.862 39.961 38.000 0.164 0.000 1.304 4 I HN 0.272 nan 8.210 nan 0.000 0.446 5 R N 3.923 124.488 120.500 0.109 0.000 2.254 5 R HA 0.672 5.002 4.340 -0.015 0.000 0.318 5 R C -1.164 175.172 176.300 0.060 0.000 1.031 5 R CA -0.579 55.571 56.100 0.083 0.000 0.905 5 R CB 1.760 32.089 30.300 0.049 0.000 1.050 5 R HN 0.592 nan 8.270 nan 0.000 0.456 6 V N 2.828 122.766 119.914 0.039 0.000 2.328 6 V HA 0.426 4.536 4.120 -0.015 0.000 0.278 6 V C 0.519 176.604 176.094 -0.014 0.000 1.021 6 V CA -0.881 61.405 62.300 -0.022 0.000 0.838 6 V CB 1.640 33.390 31.823 -0.121 0.000 0.999 6 V HN 0.909 nan 8.190 nan 0.000 0.447 7 G N 5.267 114.071 108.800 0.006 0.000 2.391 7 G HA2 0.505 4.456 3.960 -0.015 0.000 0.305 7 G HA3 0.505 4.456 3.960 -0.015 0.000 0.305 7 G C -0.506 174.403 174.900 0.015 0.000 1.072 7 G CA -0.376 44.731 45.100 0.012 0.000 1.016 7 G HN 0.634 nan 8.290 nan 0.000 0.418 8 L N 3.427 124.646 121.223 -0.008 0.000 2.278 8 L HA 0.425 4.755 4.340 -0.015 0.000 0.287 8 L C -0.109 176.826 176.870 0.107 0.000 1.072 8 L CA -0.368 54.474 54.840 0.005 0.000 0.819 8 L CB 0.842 42.828 42.059 -0.121 0.000 1.176 8 L HN 0.347 nan 8.230 nan 0.000 0.435 9 I N 5.286 125.883 120.570 0.046 0.000 2.389 9 I HA 0.448 4.609 4.170 -0.015 0.000 0.288 9 I C -0.587 175.480 176.117 -0.083 0.000 0.999 9 I CA -0.544 60.660 61.300 -0.162 0.000 1.129 9 I CB 1.225 39.035 38.000 -0.317 0.000 1.288 9 I HN 0.407 nan 8.210 nan 0.000 0.444 10 F N 3.436 123.247 119.950 -0.232 0.000 2.745 10 F HA 0.943 5.461 4.527 -0.016 0.000 0.316 10 F C 0.337 176.037 175.800 -0.166 0.000 1.155 10 F CA -0.316 57.587 58.000 -0.162 0.000 0.937 10 F CB 0.886 39.806 39.000 -0.133 0.000 1.361 10 F HN 0.705 nan 8.300 nan 0.000 0.472 11 G N 0.105 108.882 108.800 -0.038 0.000 2.662 11 G HA2 0.493 4.444 3.960 -0.015 0.000 0.236 11 G HA3 0.493 4.444 3.960 -0.015 0.000 0.236 11 G C 0.317 175.198 174.900 -0.031 0.000 1.212 11 G CA 0.464 45.393 45.100 -0.285 0.000 0.968 11 G HN 3.164 nan 8.290 nan 0.000 0.576 12 G N -1.158 107.730 108.800 0.147 0.000 2.629 12 G HA2 0.345 4.296 3.960 -0.015 0.000 0.686 12 G HA3 0.345 4.296 3.960 -0.015 0.000 0.686 12 G C -0.444 174.629 174.900 0.288 0.000 1.232 12 G CA 0.398 45.603 45.100 0.175 0.000 0.803 12 G HN 1.226 nan 8.290 nan 0.000 0.638 13 K N 1.151 121.645 120.400 0.157 0.000 2.127 13 K HA 0.509 4.820 4.320 -0.015 0.000 0.261 13 K C 0.468 177.139 176.600 0.117 0.000 1.129 13 K CA 0.545 56.897 56.287 0.108 0.000 0.993 13 K CB 0.355 32.903 32.500 0.080 0.000 1.410 13 K HN 1.088 nan 8.250 nan 0.000 0.380 14 S N -0.631 115.151 115.700 0.138 0.000 2.611 14 S HA 0.434 4.895 4.470 -0.015 0.000 0.268 14 S C 0.484 175.149 174.600 0.108 0.000 1.156 14 S CA -0.498 57.774 58.200 0.120 0.000 0.817 14 S CB 1.230 64.514 63.200 0.141 0.000 1.122 14 S HN 0.272 nan 8.310 nan 0.000 0.466 15 A N 0.523 123.385 122.820 0.070 0.000 2.067 15 A HA 0.109 4.420 4.320 -0.015 0.000 0.219 15 A C 1.445 179.050 177.584 0.034 0.000 1.158 15 A CA 1.407 53.471 52.037 0.045 0.000 0.661 15 A CB -0.816 18.196 19.000 0.019 0.000 0.801 15 A HN 0.866 nan 8.150 nan 0.000 0.452 16 E N -1.488 118.719 120.200 0.011 0.000 2.445 16 E HA 0.003 4.344 4.350 -0.015 0.000 0.189 16 E C 1.173 177.759 176.600 -0.024 0.000 1.069 16 E CA 0.031 56.369 56.400 -0.104 0.000 0.871 16 E CB -0.193 29.280 29.700 -0.377 0.000 0.991 16 E HN 0.857 nan 8.360 nan 0.000 0.481 17 H N 1.543 120.621 119.070 0.012 0.000 2.319 17 H HA -0.182 4.365 4.556 -0.015 0.000 0.297 17 H C 1.575 176.949 175.328 0.077 0.000 1.097 17 H CA 2.102 58.191 56.048 0.068 0.000 1.285 17 H CB 0.385 30.186 29.762 0.065 0.000 1.368 17 H HN 0.028 nan 8.280 nan 0.000 0.495 18 E N -0.514 119.778 120.200 0.153 0.000 2.152 18 E HA -0.072 4.269 4.350 -0.015 0.000 0.192 18 E C 2.421 179.038 176.600 0.028 0.000 0.983 18 E CA 0.927 57.386 56.400 0.098 0.000 0.818 18 E CB 0.018 29.778 29.700 0.101 0.000 0.758 18 E HN 0.321 nan 8.360 nan 0.000 0.467 19 V N 0.329 120.237 119.914 -0.009 0.000 2.343 19 V HA -0.277 3.834 4.120 -0.015 0.000 0.247 19 V C 2.324 178.436 176.094 0.030 0.000 1.051 19 V CA 1.904 64.187 62.300 -0.027 0.000 1.036 19 V CB -0.725 31.027 31.823 -0.117 0.000 0.654 19 V HN 0.299 nan 8.190 nan 0.000 0.451 20 S N -0.205 115.527 115.700 0.053 0.000 2.359 20 S HA -0.186 4.275 4.470 -0.015 0.000 0.224 20 S C 1.955 176.616 174.600 0.101 0.000 1.035 20 S CA 1.859 60.158 58.200 0.166 0.000 1.018 20 S CB -0.385 62.946 63.200 0.219 0.000 0.876 20 S HN 0.511 nan 8.310 nan 0.000 0.448 21 L N 1.096 122.350 121.223 0.052 0.000 2.012 21 L HA -0.164 4.166 4.340 -0.015 0.000 0.210 21 L C 2.970 179.855 176.870 0.024 0.000 1.073 21 L CA 1.397 56.278 54.840 0.067 0.000 0.748 21 L CB -0.683 41.417 42.059 0.069 0.000 0.891 21 L HN 0.379 nan 8.230 nan 0.000 0.431 22 Q N -0.544 119.272 119.800 0.026 0.000 2.167 22 Q HA -0.114 4.216 4.340 -0.015 0.000 0.202 22 Q C 2.434 178.455 176.000 0.034 0.000 0.970 22 Q CA 1.350 57.165 55.803 0.020 0.000 0.855 22 Q CB -0.226 28.523 28.738 0.018 0.000 0.911 22 Q HN 0.440 nan 8.270 nan 0.000 0.438 23 S N 1.113 116.852 115.700 0.065 0.000 2.382 23 S HA -0.103 4.357 4.470 -0.015 0.000 0.228 23 S C 2.028 176.619 174.600 -0.016 0.000 1.027 23 S CA 0.987 59.255 58.200 0.112 0.000 0.991 23 S CB -0.145 63.179 63.200 0.206 0.000 0.823 23 S HN 0.507 nan 8.310 nan 0.000 0.469 24 A N 1.941 124.679 122.820 -0.136 0.000 1.858 24 A HA -0.105 4.205 4.320 -0.015 0.000 0.216 24 A C 2.149 179.588 177.584 -0.242 0.000 1.190 24 A CA 1.198 53.007 52.037 -0.380 0.000 0.617 24 A CB -0.533 17.933 19.000 -0.890 0.000 0.827 24 A HN 0.309 nan 8.150 nan 0.000 0.443 25 R N -0.127 120.363 120.500 -0.017 0.000 2.091 25 R HA -0.154 4.177 4.340 -0.015 0.000 0.238 25 R C 1.941 178.260 176.300 0.033 0.000 1.136 25 R CA 1.965 58.135 56.100 0.118 0.000 0.959 25 R CB -0.584 29.776 30.300 0.100 0.000 0.856 25 R HN 0.760 nan 8.270 nan 0.000 0.437 26 N N -0.121 118.595 118.700 0.025 0.000 2.188 26 N HA -0.100 4.630 4.740 -0.015 0.000 0.184 26 N C 1.938 177.556 175.510 0.180 0.000 1.018 26 N CA 0.969 54.045 53.050 0.043 0.000 0.858 26 N CB -0.041 38.428 38.487 -0.029 0.000 0.989 26 N HN 0.171 nan 8.380 nan 0.000 0.426 27 I N 1.042 121.676 120.570 0.106 0.000 2.202 27 I HA -0.236 3.925 4.170 -0.015 0.000 0.242 27 I C 2.188 178.262 176.117 -0.072 0.000 1.091 27 I CA 0.871 62.154 61.300 -0.028 0.000 1.368 27 I CB -0.194 37.540 38.000 -0.445 0.000 1.058 27 I HN 0.176 nan 8.210 nan 0.000 0.410 28 L N 0.502 121.650 121.223 -0.124 0.000 2.013 28 L HA -0.293 4.038 4.340 -0.015 0.000 0.212 28 L C 2.023 178.889 176.870 -0.007 0.000 1.073 28 L CA 1.566 56.344 54.840 -0.104 0.000 0.753 28 L CB -0.593 41.388 42.059 -0.130 0.000 0.890 28 L HN 0.314 nan 8.230 nan 0.000 0.432 29 D N -0.546 119.874 120.400 0.034 0.000 2.264 29 D HA -0.099 4.531 4.640 -0.015 0.000 0.208 29 D C 1.795 178.148 176.300 0.088 0.000 0.966 29 D CA 1.224 55.258 54.000 0.055 0.000 0.864 29 D CB 0.213 41.038 40.800 0.042 0.000 0.933 29 D HN 0.372 nan 8.370 nan 0.000 0.499 30 A N -0.237 122.665 122.820 0.137 0.000 2.229 30 A HA 0.187 4.498 4.320 -0.015 0.000 0.211 30 A C 1.046 178.707 177.584 0.128 0.000 1.193 30 A CA -0.324 51.825 52.037 0.187 0.000 0.879 30 A CB 0.038 19.281 19.000 0.404 0.000 0.911 30 A HN 0.117 nan 8.150 nan 0.000 0.492 31 L N 1.954 123.227 121.223 0.084 0.000 2.628 31 L HA -0.048 4.283 4.340 -0.015 0.000 0.274 31 L C -0.098 176.891 176.870 0.199 0.000 1.209 31 L CA -0.199 54.713 54.840 0.121 0.000 0.930 31 L CB 0.194 42.297 42.059 0.074 0.000 1.183 31 L HN 0.271 nan 8.230 nan 0.000 0.492 32 D N 7.575 128.152 120.400 0.295 0.000 2.402 32 D HA -0.027 4.604 4.640 -0.015 0.000 0.268 32 D C -1.361 174.975 176.300 0.060 0.000 1.294 32 D CA -1.347 52.740 54.000 0.144 0.000 0.945 32 D CB 1.011 41.859 40.800 0.080 0.000 1.112 32 D HN 0.292 nan 8.370 nan 0.000 0.517 33 P HA -0.098 nan 4.420 nan 0.000 0.237 33 P C 0.802 178.075 177.300 -0.045 0.000 1.178 33 P CA 0.487 63.595 63.100 0.013 0.000 0.766 33 P CB 0.584 32.296 31.700 0.021 0.000 0.876 34 Q N -0.164 119.585 119.800 -0.085 0.000 2.331 34 Q HA 0.049 4.380 4.340 -0.015 0.000 0.203 34 Q C 2.100 177.969 176.000 -0.219 0.000 0.944 34 Q CA 0.985 56.717 55.803 -0.118 0.000 0.892 34 Q CB -0.175 28.507 28.738 -0.092 0.000 0.983 34 Q HN 0.409 nan 8.270 nan 0.000 0.482 35 R N -1.562 118.692 120.500 -0.410 0.000 2.225 35 R HA 0.251 4.582 4.340 -0.015 0.000 0.194 35 R C -0.051 175.778 176.300 -0.785 0.000 0.957 35 R CA 0.250 55.890 56.100 -0.767 0.000 1.042 35 R CB 0.738 30.267 30.300 -1.287 0.000 1.004 35 R HN 0.049 nan 8.270 nan 0.000 0.509 36 F N 0.698 120.643 119.950 -0.009 0.000 2.578 36 F HA 0.377 4.893 4.527 -0.018 0.000 0.311 36 F C -0.080 175.712 175.800 -0.013 0.000 1.094 36 F CA -1.249 56.744 58.000 -0.011 0.000 0.923 36 F CB 2.097 41.090 39.000 -0.012 0.000 1.230 36 F HN -0.315 nan 8.300 nan 0.000 0.450 37 E N 3.392 123.702 120.200 0.184 0.000 2.199 37 E HA 0.358 4.699 4.350 -0.015 0.000 0.269 37 E C -2.737 173.906 176.600 0.072 0.000 0.899 37 E CA -1.975 54.482 56.400 0.096 0.000 0.772 37 E CB 2.443 32.178 29.700 0.058 0.000 1.155 37 E HN 0.176 nan 8.360 nan 0.000 0.408 38 P HA 0.261 nan 4.420 nan 0.000 0.288 38 P C -0.534 176.755 177.300 -0.020 0.000 1.267 38 P CA -0.510 62.577 63.100 -0.023 0.000 0.815 38 P CB 1.271 32.927 31.700 -0.074 0.000 0.989 39 V N 4.034 123.936 119.914 -0.020 0.000 2.604 39 V HA 0.342 4.453 4.120 -0.015 0.000 0.305 39 V C -0.010 176.077 176.094 -0.011 0.000 1.043 39 V CA -0.677 61.621 62.300 -0.003 0.000 0.888 39 V CB 1.670 33.504 31.823 0.019 0.000 0.995 39 V HN 0.345 nan 8.190 nan 0.000 0.429 40 L N 5.927 127.153 121.223 0.006 0.000 2.305 40 L HA 0.612 4.942 4.340 -0.015 0.000 0.284 40 L C -0.498 176.426 176.870 0.090 0.000 1.013 40 L CA 0.158 55.033 54.840 0.059 0.000 0.819 40 L CB 1.418 43.457 42.059 -0.032 0.000 1.227 40 L HN 0.472 nan 8.230 nan 0.000 0.417 41 I N 2.737 123.318 120.570 0.018 0.000 2.439 41 I HA 0.509 4.669 4.170 -0.015 0.000 0.283 41 I C 0.444 176.157 176.117 -0.674 0.000 1.023 41 I CA -0.346 60.838 61.300 -0.193 0.000 1.100 41 I CB 1.772 39.663 38.000 -0.183 0.000 1.238 41 I HN 0.670 nan 8.210 nan 0.000 0.445 42 G N 6.814 115.199 108.800 -0.692 0.000 2.367 42 G HA2 0.735 4.685 3.960 -0.015 0.000 0.314 42 G HA3 0.735 4.685 3.960 -0.015 0.000 0.314 42 G C -0.590 173.984 174.900 -0.542 0.000 1.130 42 G CA -0.485 43.938 45.100 -1.127 0.000 0.864 42 G HN 0.493 nan 8.290 nan 0.000 0.486 43 I N 2.011 122.253 120.570 -0.546 0.000 2.330 43 I HA 0.151 4.311 4.170 -0.015 0.000 0.289 43 I C -0.315 175.841 176.117 0.065 0.000 1.001 43 I CA -0.857 60.282 61.300 -0.268 0.000 1.193 43 I CB 1.460 39.212 38.000 -0.413 0.000 1.345 43 I HN 0.310 nan 8.210 nan 0.000 0.461 44 D N 5.040 125.549 120.400 0.181 0.000 2.383 44 D HA -0.055 4.575 4.640 -0.015 0.000 0.233 44 D C 1.045 177.393 176.300 0.080 0.000 1.233 44 D CA 0.534 54.638 54.000 0.173 0.000 0.881 44 D CB 0.799 41.714 40.800 0.192 0.000 1.212 44 D HN 0.424 nan 8.370 nan 0.000 0.467 45 K N 0.253 120.606 120.400 -0.079 0.000 2.504 45 K HA -0.044 4.267 4.320 -0.015 0.000 0.195 45 K C 1.180 177.775 176.600 -0.009 0.000 1.036 45 K CA 0.572 56.790 56.287 -0.115 0.000 0.984 45 K CB 0.267 32.640 32.500 -0.212 0.000 0.788 45 K HN 0.288 nan 8.250 nan 0.000 0.488 46 Q N -0.872 118.946 119.800 0.031 0.000 2.282 46 Q HA 0.093 4.424 4.340 -0.015 0.000 0.206 46 Q C 0.810 176.854 176.000 0.072 0.000 0.878 46 Q CA 0.564 56.395 55.803 0.047 0.000 0.944 46 Q CB 1.580 30.348 28.738 0.049 0.000 1.100 46 Q HN 0.474 nan 8.270 nan 0.000 0.509 47 G N 1.245 110.105 108.800 0.100 0.000 2.157 47 G HA2 -0.189 3.761 3.960 -0.015 0.000 0.239 47 G HA3 -0.189 3.761 3.960 -0.015 0.000 0.239 47 G C 0.075 175.103 174.900 0.214 0.000 0.982 47 G CA -0.203 44.982 45.100 0.143 0.000 0.650 47 G HN 0.164 nan 8.290 nan 0.000 0.527 48 Q N -0.660 119.239 119.800 0.165 0.000 2.259 48 Q HA 0.483 4.813 4.340 -0.015 0.000 0.249 48 Q C -0.194 175.873 176.000 0.111 0.000 0.914 48 Q CA -0.266 55.609 55.803 0.119 0.000 0.904 48 Q CB 0.909 29.648 28.738 0.000 0.000 1.213 48 Q HN 0.354 nan 8.270 nan 0.000 0.428 49 W N 1.491 122.615 121.300 -0.294 0.000 2.376 49 W HA 0.297 4.946 4.660 -0.017 0.000 0.322 49 W C -0.140 176.110 176.519 -0.448 0.000 1.160 49 W CA -0.214 56.973 57.345 -0.263 0.000 1.218 49 W CB 0.607 29.965 29.460 -0.170 0.000 1.205 49 W HN 0.545 nan 8.180 nan 0.000 0.559 50 H N 0.352 119.461 119.070 0.064 0.000 3.018 50 H HA 0.394 4.940 4.556 -0.015 0.000 0.334 50 H C -0.603 174.726 175.328 0.001 0.000 0.983 50 H CA -0.791 55.266 56.048 0.015 0.000 1.363 50 H CB 1.227 30.968 29.762 -0.035 0.000 1.668 50 H HN 0.027 nan 8.280 nan 0.000 0.513 51 V N 3.680 123.675 119.914 0.135 0.000 2.686 51 V HA 0.138 4.249 4.120 -0.015 0.000 0.295 51 V C 0.318 176.490 176.094 0.130 0.000 1.055 51 V CA -0.064 62.301 62.300 0.108 0.000 1.050 51 V CB 0.671 32.547 31.823 0.089 0.000 0.984 51 V HN 0.777 nan 8.190 nan 0.000 0.482 52 N N 1.445 120.234 118.700 0.149 0.000 2.357 52 N HA 0.388 5.119 4.740 -0.015 0.000 0.284 52 N C -1.393 174.221 175.510 0.174 0.000 1.236 52 N CA -0.685 52.488 53.050 0.205 0.000 0.774 52 N CB 2.236 40.921 38.487 0.330 0.000 1.534 52 N HN 0.598 nan 8.380 nan 0.000 0.478 53 D N 0.698 121.212 120.400 0.191 0.000 2.341 53 D HA 0.221 4.852 4.640 -0.015 0.000 0.245 53 D C -1.363 175.058 176.300 0.202 0.000 1.106 53 D CA -1.244 52.845 54.000 0.148 0.000 0.905 53 D CB 0.660 41.538 40.800 0.131 0.000 1.202 53 D HN 0.189 nan 8.370 nan 0.000 0.426 54 P HA -0.180 nan 4.420 nan 0.000 0.217 54 P C 0.674 178.160 177.300 0.310 0.000 1.151 54 P CA 1.285 64.481 63.100 0.160 0.000 0.849 54 P CB 0.146 31.883 31.700 0.062 0.000 0.787 55 D N -1.533 118.977 120.400 0.183 0.000 2.347 55 D HA -0.040 4.590 4.640 -0.015 0.000 0.213 55 D C 0.575 176.925 176.300 0.083 0.000 0.985 55 D CA 0.692 54.759 54.000 0.113 0.000 0.879 55 D CB -0.587 40.251 40.800 0.063 0.000 0.919 55 D HN 0.175 nan 8.370 nan 0.000 0.526 56 S N -0.770 115.022 115.700 0.152 0.000 2.828 56 S HA 0.184 4.645 4.470 -0.015 0.000 0.240 56 S C 0.364 175.076 174.600 0.187 0.000 0.912 56 S CA -0.872 57.366 58.200 0.064 0.000 1.100 56 S CB -1.674 61.532 63.200 0.010 0.000 1.271 56 S HN 0.258 nan 8.310 nan 0.000 0.476 57 F N 0.792 120.799 119.950 0.094 0.000 2.743 57 F HA 0.620 5.138 4.527 -0.014 0.000 0.297 57 F C -0.032 175.877 175.800 0.181 0.000 1.131 57 F CA -0.617 57.491 58.000 0.180 0.000 1.426 57 F CB -0.068 39.042 39.000 0.185 0.000 1.116 57 F HN 0.177 nan 8.300 nan 0.000 0.583 58 L N 1.773 122.752 121.223 -0.407 0.000 2.354 58 L HA 0.516 4.846 4.340 -0.015 0.000 0.269 58 L C -0.615 176.137 176.870 -0.197 0.000 1.005 58 L CA -1.065 53.589 54.840 -0.310 0.000 0.819 58 L CB 2.438 44.150 42.059 -0.579 0.000 1.311 58 L HN -0.070 nan 8.230 nan 0.000 0.423 59 L N 1.417 122.587 121.223 -0.087 0.000 2.325 59 L HA 0.402 4.733 4.340 -0.015 0.000 0.279 59 L C -0.112 176.719 176.870 -0.065 0.000 1.054 59 L CA -0.744 54.019 54.840 -0.128 0.000 0.804 59 L CB 0.658 42.739 42.059 0.037 0.000 1.200 59 L HN 0.661 nan 8.230 nan 0.000 0.436 60 H N 0.613 119.638 119.070 -0.074 0.000 2.692 60 H HA -0.215 4.332 4.556 -0.015 0.000 0.316 60 H C 1.213 176.497 175.328 -0.074 0.000 1.176 60 H CA 0.465 56.476 56.048 -0.061 0.000 1.142 60 H CB -0.995 28.745 29.762 -0.037 0.000 1.475 60 H HN 0.809 nan 8.280 nan 0.000 0.423 61 A N 0.163 122.942 122.820 -0.068 0.000 1.908 61 A HA -0.187 4.124 4.320 -0.015 0.000 0.218 61 A C 1.959 179.511 177.584 -0.052 0.000 1.181 61 A CA 1.850 53.825 52.037 -0.103 0.000 0.627 61 A CB 0.035 18.924 19.000 -0.186 0.000 0.818 61 A HN 0.492 nan 8.150 nan 0.000 0.445 62 D N -0.114 120.265 120.400 -0.035 0.000 2.352 62 D HA 0.101 4.732 4.640 -0.015 0.000 0.236 62 D C -0.594 175.707 176.300 0.001 0.000 1.148 62 D CA 0.345 54.332 54.000 -0.021 0.000 0.844 62 D CB 0.161 40.946 40.800 -0.025 0.000 0.933 62 D HN 0.337 nan 8.370 nan 0.000 0.507 63 D N 0.334 120.746 120.400 0.020 0.000 2.408 63 D HA 0.131 4.761 4.640 -0.015 0.000 0.261 63 D C -1.713 174.594 176.300 0.012 0.000 1.190 63 D CA -2.125 51.887 54.000 0.021 0.000 0.910 63 D CB 1.706 42.531 40.800 0.042 0.000 1.097 63 D HN -0.163 nan 8.370 nan 0.000 0.522 64 P HA -0.159 nan 4.420 nan 0.000 0.220 64 P C 0.976 178.278 177.300 0.002 0.000 1.144 64 P CA 0.769 63.870 63.100 0.003 0.000 0.800 64 P CB 0.297 31.996 31.700 -0.002 0.000 0.772 65 A N -0.399 122.416 122.820 -0.008 0.000 2.072 65 A HA -0.002 4.309 4.320 -0.015 0.000 0.216 65 A C 2.198 179.762 177.584 -0.033 0.000 1.156 65 A CA 0.733 52.759 52.037 -0.018 0.000 0.701 65 A CB -0.369 18.615 19.000 -0.026 0.000 0.816 65 A HN 0.089 nan 8.150 nan 0.000 0.458 66 R N -1.298 119.178 120.500 -0.039 0.000 2.487 66 R HA 0.311 4.641 4.340 -0.015 0.000 0.272 66 R C 0.201 176.510 176.300 0.015 0.000 0.928 66 R CA -0.332 55.716 56.100 -0.087 0.000 1.077 66 R CB 0.176 30.327 30.300 -0.249 0.000 1.265 66 R HN 0.497 nan 8.270 nan 0.000 0.537 67 I N 2.409 123.010 120.570 0.053 0.000 2.828 67 I HA -0.064 4.097 4.170 -0.015 0.000 0.292 67 I C -0.426 175.751 176.117 0.101 0.000 1.206 67 I CA 0.421 61.766 61.300 0.074 0.000 1.420 67 I CB 0.237 38.259 38.000 0.037 0.000 1.368 67 I HN 0.086 nan 8.210 nan 0.000 0.556 68 A N 7.385 130.278 122.820 0.122 0.000 2.527 68 A HA 0.598 4.909 4.320 -0.015 0.000 0.293 68 A C -1.150 176.531 177.584 0.161 0.000 1.117 68 A CA -0.785 51.346 52.037 0.156 0.000 0.723 68 A CB 1.349 20.427 19.000 0.131 0.000 1.313 68 A HN 0.701 nan 8.150 nan 0.000 0.411 69 L N 0.951 122.315 121.223 0.234 0.000 2.416 69 L HA 0.350 4.681 4.340 -0.015 0.000 0.272 69 L C 0.242 177.200 176.870 0.146 0.000 1.161 69 L CA 0.257 55.236 54.840 0.231 0.000 0.845 69 L CB 0.209 42.425 42.059 0.262 0.000 1.119 69 L HN 0.782 nan 8.230 nan 0.000 0.464 70 H N 4.741 123.835 119.070 0.040 0.000 2.944 70 H HA 0.265 4.812 4.556 -0.015 0.000 0.278 70 H C -0.347 174.891 175.328 -0.151 0.000 1.083 70 H CA 0.096 56.129 56.048 -0.025 0.000 1.479 70 H CB 0.155 29.924 29.762 0.011 0.000 1.486 70 H HN 0.559 nan 8.280 nan 0.000 0.493 71 R N 3.916 124.146 120.500 -0.450 0.000 3.701 71 R HA 0.033 4.364 4.340 -0.015 0.000 0.210 71 R C 1.282 177.166 176.300 -0.692 0.000 1.598 71 R CA 0.457 55.980 56.100 -0.962 0.000 1.427 71 R CB 0.012 29.956 30.300 -0.594 0.000 1.339 71 R HN 0.773 nan 8.270 nan 0.000 0.720 72 S N 0.672 115.932 115.700 -0.733 0.000 2.440 72 S HA -0.149 4.312 4.470 -0.015 0.000 0.240 72 S C 1.700 176.302 174.600 0.003 0.000 1.014 72 S CA 0.927 58.858 58.200 -0.449 0.000 0.980 72 S CB -0.214 62.820 63.200 -0.277 0.000 0.775 72 S HN 0.780 nan 8.310 nan 0.000 0.499 73 G N 1.143 110.138 108.800 0.325 0.000 2.168 73 G HA2 -0.325 3.625 3.960 -0.015 0.000 0.263 73 G HA3 -0.325 3.625 3.960 -0.015 0.000 0.263 73 G C 0.138 175.101 174.900 0.105 0.000 0.977 73 G CA 0.278 45.509 45.100 0.218 0.000 0.659 73 G HN 0.648 nan 8.290 nan 0.000 0.533 74 R N 1.023 121.593 120.500 0.118 0.000 2.325 74 R HA 0.456 4.787 4.340 -0.015 0.000 0.323 74 R C 1.250 177.569 176.300 0.031 0.000 1.177 74 R CA 0.366 56.504 56.100 0.064 0.000 1.018 74 R CB 0.481 30.825 30.300 0.074 0.000 1.070 74 R HN 0.299 nan 8.270 nan 0.000 0.495 75 G N 1.278 110.074 108.800 -0.006 0.000 2.572 75 G HA2 0.370 4.321 3.960 -0.015 0.000 0.261 75 G HA3 0.370 4.321 3.960 -0.015 0.000 0.261 75 G C -0.509 174.387 174.900 -0.007 0.000 1.197 75 G CA -0.415 44.663 45.100 -0.038 0.000 0.870 75 G HN 0.291 nan 8.290 nan 0.000 0.548 76 V N 0.096 120.002 119.914 -0.014 0.000 2.628 76 V HA 0.750 4.861 4.120 -0.015 0.000 0.306 76 V C 0.351 176.368 176.094 -0.128 0.000 1.045 76 V CA -0.642 61.652 62.300 -0.010 0.000 0.905 76 V CB 1.400 33.306 31.823 0.139 0.000 0.997 76 V HN 1.134 nan 8.190 nan 0.000 0.436 77 A N 4.372 127.130 122.820 -0.103 0.000 2.374 77 A HA 0.957 5.268 4.320 -0.015 0.000 0.317 77 A C -1.298 176.212 177.584 -0.123 0.000 1.094 77 A CA -0.579 51.374 52.037 -0.140 0.000 0.765 77 A CB 1.341 20.285 19.000 -0.093 0.000 1.268 77 A HN 0.717 nan 8.150 nan 0.000 0.438 78 L N 1.405 122.535 121.223 -0.155 0.000 2.322 78 L HA 0.491 4.822 4.340 -0.015 0.000 0.281 78 L C -0.711 176.110 176.870 -0.081 0.000 1.014 78 L CA -0.052 54.720 54.840 -0.113 0.000 0.815 78 L CB 1.787 43.753 42.059 -0.156 0.000 1.247 78 L HN 0.614 nan 8.230 nan 0.000 0.421 79 L N 5.405 126.600 121.223 -0.048 0.000 2.321 79 L HA 0.408 4.738 4.340 -0.015 0.000 0.272 79 L C -2.159 174.697 176.870 -0.024 0.000 1.050 79 L CA -1.883 52.937 54.840 -0.034 0.000 0.893 79 L CB 0.594 42.640 42.059 -0.022 0.000 1.272 79 L HN 0.300 nan 8.230 nan 0.000 0.435 80 P HA 0.085 nan 4.420 nan 0.000 0.264 80 P C 1.029 178.324 177.300 -0.008 0.000 1.193 80 P CA 0.648 63.736 63.100 -0.020 0.000 0.763 80 P CB 1.161 32.844 31.700 -0.028 0.000 0.810 81 G N 1.714 110.516 108.800 0.003 0.000 2.253 81 G HA2 -0.216 3.734 3.960 -0.015 0.000 0.251 81 G HA3 -0.216 3.734 3.960 -0.015 0.000 0.251 81 G C 0.472 175.379 174.900 0.012 0.000 0.998 81 G CA 0.102 45.206 45.100 0.008 0.000 0.621 81 G HN 0.872 nan 8.290 nan 0.000 0.524 82 A N -0.347 122.479 122.820 0.009 0.000 2.425 82 A HA 0.665 4.976 4.320 -0.015 0.000 0.242 82 A C 0.955 178.553 177.584 0.023 0.000 1.077 82 A CA 1.451 53.495 52.037 0.012 0.000 0.781 82 A CB 0.574 19.578 19.000 0.005 0.000 1.020 82 A HN 0.509 nan 8.150 nan 0.000 0.494 83 Q N -0.881 118.934 119.800 0.024 0.000 2.246 83 Q HA 0.115 4.445 4.340 -0.015 0.000 0.222 83 Q C -0.105 175.913 176.000 0.030 0.000 0.851 83 Q CA 0.330 56.154 55.803 0.034 0.000 0.945 83 Q CB 0.316 29.074 28.738 0.033 0.000 1.122 83 Q HN 0.866 nan 8.270 nan 0.000 0.508 84 Q N -1.234 118.579 119.800 0.021 0.000 2.462 84 Q HA 0.260 4.590 4.340 -0.015 0.000 0.285 84 Q C -0.900 175.109 176.000 0.015 0.000 1.035 84 Q CA -0.856 54.958 55.803 0.018 0.000 0.799 84 Q CB 0.774 29.522 28.738 0.016 0.000 1.452 84 Q HN -0.115 nan 8.270 nan 0.000 0.404 85 Q N 0.612 120.421 119.800 0.015 0.000 2.411 85 Q HA -0.251 4.080 4.340 -0.015 0.000 0.305 85 Q C 0.327 176.334 176.000 0.012 0.000 1.273 85 Q CA 1.337 57.148 55.803 0.014 0.000 0.895 85 Q CB -1.273 27.472 28.738 0.011 0.000 1.198 85 Q HN 0.811 nan 8.270 nan 0.000 0.470 86 Q N -0.762 119.047 119.800 0.016 0.000 2.170 86 Q HA -0.023 4.307 4.340 -0.015 0.000 0.203 86 Q C 0.281 176.285 176.000 0.008 0.000 0.976 86 Q CA 0.969 56.780 55.803 0.012 0.000 0.858 86 Q CB 0.185 28.935 28.738 0.021 0.000 0.907 86 Q HN 0.342 nan 8.270 nan 0.000 0.433 87 L N 0.960 122.196 121.223 0.022 0.000 2.272 87 L HA 0.365 4.696 4.340 -0.015 0.000 0.289 87 L C -0.379 176.504 176.870 0.022 0.000 1.032 87 L CA 0.111 54.969 54.840 0.030 0.000 0.810 87 L CB 1.389 43.492 42.059 0.072 0.000 1.205 87 L HN -0.063 nan 8.230 nan 0.000 0.422 88 R N 4.031 124.535 120.500 0.006 0.000 2.686 88 R HA 0.514 4.844 4.340 -0.015 0.000 0.286 88 R C -2.575 173.726 176.300 0.001 0.000 0.969 88 R CA -1.874 54.227 56.100 0.003 0.000 0.898 88 R CB 2.286 32.581 30.300 -0.009 0.000 1.183 88 R HN 0.288 nan 8.270 nan 0.000 0.456 89 P HA 0.076 nan 4.420 nan 0.000 0.271 89 P C -0.217 177.079 177.300 -0.006 0.000 1.226 89 P CA 0.136 63.242 63.100 0.009 0.000 0.765 89 P CB 0.489 32.200 31.700 0.018 0.000 0.835 90 I N 4.177 124.737 120.570 -0.016 0.000 2.598 90 I HA -0.027 4.134 4.170 -0.015 0.000 0.284 90 I C 0.873 176.985 176.117 -0.009 0.000 1.140 90 I CA 0.772 62.058 61.300 -0.023 0.000 1.420 90 I CB -0.565 37.411 38.000 -0.039 0.000 1.387 90 I HN 0.545 nan 8.210 nan 0.000 0.553 95 A N 1.187 124.019 122.820 0.020 0.000 2.393 95 A HA 0.763 5.074 4.320 -0.015 0.000 0.306 95 A C -1.599 176.000 177.584 0.026 0.000 1.050 95 A CA -0.546 51.503 52.037 0.020 0.000 0.724 95 A CB 1.722 20.733 19.000 0.018 0.000 1.248 95 A HN 0.230 nan 8.150 nan 0.000 0.424 96 L N 2.167 123.406 121.223 0.026 0.000 2.346 96 L HA 0.811 5.142 4.340 -0.015 0.000 0.276 96 L C 0.538 177.425 176.870 0.029 0.000 1.006 96 L CA -0.100 54.759 54.840 0.032 0.000 0.817 96 L CB 1.624 43.705 42.059 0.037 0.000 1.272 96 L HN 1.058 nan 8.230 nan 0.000 0.421 97 A N 3.272 126.110 122.820 0.030 0.000 2.561 97 A HA 0.199 4.510 4.320 -0.015 0.000 0.234 97 A C 0.076 177.676 177.584 0.027 0.000 1.055 97 A CA 0.005 52.058 52.037 0.027 0.000 0.756 97 A CB -0.166 18.850 19.000 0.028 0.000 0.986 97 A HN 0.812 nan 8.150 nan 0.000 0.505 98 Q N 1.226 121.040 119.800 0.024 0.000 2.308 98 Q HA 0.141 4.471 4.340 -0.015 0.000 0.313 98 Q C -0.615 175.400 176.000 0.024 0.000 1.075 98 Q CA 1.084 56.900 55.803 0.022 0.000 0.995 98 Q CB -0.198 28.551 28.738 0.019 0.000 1.107 98 Q HN 0.504 nan 8.270 nan 0.000 0.380 99 I N 4.492 125.076 120.570 0.024 0.000 2.365 99 I HA 0.101 4.262 4.170 -0.015 0.000 0.291 99 I C 0.435 176.557 176.117 0.008 0.000 1.004 99 I CA -0.364 60.950 61.300 0.022 0.000 1.311 99 I CB 1.276 39.294 38.000 0.030 0.000 1.401 99 I HN 0.739 nan 8.210 nan 0.000 0.491 100 D N 4.025 124.428 120.400 0.006 0.000 2.324 100 D HA 0.106 4.736 4.640 -0.015 0.000 0.212 100 D C 0.090 176.358 176.300 -0.054 0.000 0.984 100 D CA 0.991 54.981 54.000 -0.018 0.000 0.885 100 D CB 1.242 42.049 40.800 0.011 0.000 0.996 100 D HN 0.241 nan 8.370 nan 0.000 0.505 101 V N 0.889 120.785 119.914 -0.031 0.000 2.932 101 V HA 0.352 4.463 4.120 -0.015 0.000 0.307 101 V C -1.417 174.675 176.094 -0.004 0.000 1.147 101 V CA -0.693 61.579 62.300 -0.045 0.000 0.951 101 V CB 2.460 34.235 31.823 -0.080 0.000 1.031 101 V HN -0.246 nan 8.190 nan 0.000 0.426 102 V N 6.512 126.451 119.914 0.041 0.000 2.472 102 V HA 0.510 4.620 4.120 -0.015 0.000 0.290 102 V C -0.657 175.494 176.094 0.095 0.000 1.037 102 V CA -0.435 61.910 62.300 0.075 0.000 0.908 102 V CB 1.572 33.447 31.823 0.088 0.000 0.985 102 V HN 0.743 nan 8.190 nan 0.000 0.454 103 F N 8.413 128.313 119.950 -0.083 0.000 2.311 103 F HA 0.585 5.105 4.527 -0.011 0.000 0.371 103 F C -2.392 173.345 175.800 -0.106 0.000 1.083 103 F CA -3.228 54.697 58.000 -0.126 0.000 1.113 103 F CB 1.515 40.381 39.000 -0.224 0.000 1.349 103 F HN 0.299 nan 8.300 nan 0.000 0.470 104 P HA 0.333 nan 4.420 nan 0.000 0.293 104 P C -0.282 177.093 177.300 0.124 0.000 1.300 104 P CA -0.175 62.978 63.100 0.090 0.000 0.792 104 P CB 1.320 33.006 31.700 -0.024 0.000 0.925 105 I N 0.783 121.398 120.570 0.074 0.000 2.944 105 I HA 0.320 4.481 4.170 -0.015 0.000 0.334 105 I C -0.706 175.391 176.117 -0.034 0.000 1.420 105 I CA -0.970 60.356 61.300 0.042 0.000 0.856 105 I CB 0.922 38.991 38.000 0.115 0.000 2.091 105 I HN -0.171 nan 8.210 nan 0.000 0.571 106 V N 2.809 122.665 119.914 -0.098 0.000 2.348 106 V HA 0.330 4.441 4.120 -0.015 0.000 0.270 106 V C 0.405 176.434 176.094 -0.107 0.000 1.037 106 V CA -0.198 62.058 62.300 -0.074 0.000 0.872 106 V CB 0.216 31.976 31.823 -0.105 0.000 1.002 106 V HN 0.426 nan 8.190 nan 0.000 0.464 107 H N 3.063 122.155 119.070 0.038 0.000 2.551 107 H HA 0.660 5.207 4.556 -0.014 0.000 0.358 107 H C 0.683 176.042 175.328 0.051 0.000 1.151 107 H CA 0.878 56.955 56.048 0.049 0.000 1.374 107 H CB 1.902 31.699 29.762 0.059 0.000 1.473 107 H HN 0.942 nan 8.280 nan 0.000 0.574 108 G N 0.723 109.619 108.800 0.160 0.000 2.392 108 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.677 108 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.677 108 G C 0.756 175.699 174.900 0.072 0.000 1.334 108 G CA -0.184 44.984 45.100 0.113 0.000 0.961 108 G HN 0.480 nan 8.290 nan 0.000 0.616 109 T N 0.387 114.980 114.554 0.065 0.000 2.597 109 T HA -0.174 4.167 4.350 -0.015 0.000 0.267 109 T C 2.517 177.239 174.700 0.038 0.000 1.053 109 T CA 2.009 64.139 62.100 0.049 0.000 1.165 109 T CB -0.235 68.664 68.868 0.051 0.000 0.863 109 T HN 0.370 nan 8.240 nan 0.000 0.427 110 L N 0.912 122.161 121.223 0.044 0.000 2.141 110 L HA 0.140 4.471 4.340 -0.015 0.000 0.209 110 L C 2.794 179.673 176.870 0.016 0.000 1.094 110 L CA 1.538 56.400 54.840 0.036 0.000 0.763 110 L CB -1.657 40.438 42.059 0.059 0.000 0.908 110 L HN 0.429 nan 8.230 nan 0.000 0.437 111 G N -1.772 107.034 108.800 0.010 0.000 2.572 111 G HA2 -0.130 3.820 3.960 -0.015 0.000 0.216 111 G HA3 -0.130 3.820 3.960 -0.015 0.000 0.216 111 G C 1.510 176.380 174.900 -0.050 0.000 1.133 111 G CA 0.150 45.233 45.100 -0.029 0.000 0.791 111 G HN 0.416 nan 8.290 nan 0.000 0.538 112 E N -0.053 120.130 120.200 -0.028 0.000 2.485 112 E HA -0.006 4.334 4.350 -0.015 0.000 0.213 112 E C 0.919 177.509 176.600 -0.016 0.000 0.923 112 E CA 0.293 56.674 56.400 -0.031 0.000 1.054 112 E CB 0.459 30.150 29.700 -0.015 0.000 1.077 112 E HN 0.461 nan 8.360 nan 0.000 0.509 113 D N -0.744 119.652 120.400 -0.007 0.000 2.340 113 D HA 0.075 4.706 4.640 -0.015 0.000 0.217 113 D C 1.226 177.523 176.300 -0.005 0.000 1.081 113 D CA 0.660 54.660 54.000 0.001 0.000 0.842 113 D CB 0.611 41.419 40.800 0.013 0.000 0.934 113 D HN 0.194 nan 8.370 nan 0.000 0.511 114 G N -0.355 108.434 108.800 -0.020 0.000 2.213 114 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.226 114 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.226 114 G C 1.367 176.244 174.900 -0.039 0.000 0.992 114 G CA 0.333 45.418 45.100 -0.025 0.000 0.632 114 G HN 0.313 nan 8.290 nan 0.000 0.511 115 S N 0.002 115.686 115.700 -0.026 0.000 2.355 115 S HA -0.015 4.446 4.470 -0.015 0.000 0.222 115 S C 2.187 176.760 174.600 -0.044 0.000 1.031 115 S CA 1.568 59.755 58.200 -0.022 0.000 0.993 115 S CB -0.219 62.983 63.200 0.003 0.000 0.859 115 S HN 0.709 nan 8.310 nan 0.000 0.453 116 L N 1.879 123.069 121.223 -0.055 0.000 2.083 116 L HA -0.088 4.243 4.340 -0.015 0.000 0.209 116 L C 2.066 178.803 176.870 -0.221 0.000 1.083 116 L CA 1.768 56.564 54.840 -0.073 0.000 0.752 116 L CB -0.876 41.147 42.059 -0.059 0.000 0.899 116 L HN 0.107 nan 8.230 nan 0.000 0.433 117 Q N -0.101 119.512 119.800 -0.312 0.000 2.084 117 Q HA -0.062 4.269 4.340 -0.015 0.000 0.202 117 Q C 2.211 178.001 176.000 -0.350 0.000 0.978 117 Q CA 1.690 57.132 55.803 -0.602 0.000 0.844 117 Q CB -1.105 27.437 28.738 -0.327 0.000 0.898 117 Q HN 0.595 nan 8.270 nan 0.000 0.426 118 G N 0.677 109.391 108.800 -0.145 0.000 2.421 118 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.216 118 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.216 118 G C 1.376 176.239 174.900 -0.062 0.000 1.171 118 G CA 0.755 45.818 45.100 -0.061 0.000 0.775 118 G HN 0.367 nan 8.290 nan 0.000 0.543 119 L N 0.046 121.222 121.223 -0.077 0.000 2.012 119 L HA -0.043 4.288 4.340 -0.015 0.000 0.210 119 L C 2.807 179.643 176.870 -0.056 0.000 1.073 119 L CA 1.250 56.056 54.840 -0.056 0.000 0.748 119 L CB -0.206 41.832 42.059 -0.035 0.000 0.891 119 L HN 0.224 nan 8.230 nan 0.000 0.431 120 L N -0.487 120.658 121.223 -0.129 0.000 2.046 120 L HA -0.219 4.112 4.340 -0.015 0.000 0.208 120 L C 2.837 179.733 176.870 0.043 0.000 1.077 120 L CA 1.370 56.151 54.840 -0.099 0.000 0.747 120 L CB -0.597 41.258 42.059 -0.340 0.000 0.896 120 L HN 0.235 nan 8.230 nan 0.000 0.432 121 R N -0.657 119.882 120.500 0.065 0.000 2.096 121 R HA -0.189 4.142 4.340 -0.015 0.000 0.240 121 R C 2.310 178.665 176.300 0.091 0.000 1.139 121 R CA 1.464 57.660 56.100 0.160 0.000 0.952 121 R CB -0.280 30.113 30.300 0.156 0.000 0.854 121 R HN 0.237 nan 8.270 nan 0.000 0.436 122 M N -0.407 119.216 119.600 0.040 0.000 2.279 122 M HA -0.082 4.389 4.480 -0.015 0.000 0.264 122 M C 1.915 178.231 176.300 0.027 0.000 1.062 122 M CA 1.238 56.551 55.300 0.023 0.000 1.099 122 M CB -0.682 31.916 32.600 -0.004 0.000 1.394 122 M HN 0.160 nan 8.290 nan 0.000 0.426 123 A N -0.462 122.379 122.820 0.035 0.000 2.345 123 A HA 0.129 4.440 4.320 -0.015 0.000 0.225 123 A C 0.560 178.184 177.584 0.067 0.000 1.243 123 A CA -0.059 52.000 52.037 0.036 0.000 0.875 123 A CB -0.373 18.642 19.000 0.025 0.000 0.929 123 A HN 0.599 nan 8.150 nan 0.000 0.502 124 N N -0.890 117.871 118.700 0.102 0.000 2.725 124 N HA -0.142 4.589 4.740 -0.015 0.000 0.249 124 N C -0.678 174.927 175.510 0.159 0.000 1.103 124 N CA 0.850 53.995 53.050 0.158 0.000 0.707 124 N CB -1.502 37.063 38.487 0.131 0.000 1.043 124 N HN 0.533 nan 8.380 nan 0.000 0.553 125 L N 0.890 122.197 121.223 0.141 0.000 2.275 125 L HA 0.411 4.742 4.340 -0.015 0.000 0.288 125 L C -1.860 175.098 176.870 0.147 0.000 1.046 125 L CA -1.643 53.247 54.840 0.083 0.000 0.805 125 L CB 1.135 43.251 42.059 0.094 0.000 1.193 125 L HN -0.222 nan 8.230 nan 0.000 0.426 126 P HA 0.144 nan 4.420 nan 0.000 0.269 126 P C -1.131 176.213 177.300 0.072 0.000 1.209 126 P CA 0.117 63.144 63.100 -0.122 0.000 0.776 126 P CB 0.391 31.887 31.700 -0.341 0.000 0.876 127 F N -0.589 119.309 119.950 -0.086 0.000 2.668 127 F HA 0.590 5.112 4.527 -0.008 0.000 0.309 127 F C -1.338 174.356 175.800 -0.177 0.000 1.117 127 F CA -1.604 56.324 58.000 -0.119 0.000 0.951 127 F CB 0.442 39.395 39.000 -0.078 0.000 1.323 127 F HN -0.047 nan 8.300 nan 0.000 0.451 128 V N 2.544 122.397 119.914 -0.101 0.000 2.649 128 V HA 0.725 4.836 4.120 -0.015 0.000 0.292 128 V C 0.671 176.674 176.094 -0.152 0.000 1.055 128 V CA 0.911 62.997 62.300 -0.357 0.000 1.023 128 V CB 0.385 31.642 31.823 -0.943 0.000 0.992 128 V HN 1.543 nan 8.190 nan 0.000 0.480 129 G N 3.880 112.575 108.800 -0.175 0.000 2.498 129 G HA2 -0.104 3.847 3.960 -0.015 0.000 0.651 129 G HA3 -0.104 3.847 3.960 -0.015 0.000 0.651 129 G C -0.313 174.588 174.900 0.001 0.000 1.284 129 G CA -0.431 44.639 45.100 -0.050 0.000 0.950 129 G HN 0.812 nan 8.290 nan 0.000 0.511 130 S N 0.189 115.902 115.700 0.022 0.000 2.572 130 S HA 0.521 4.981 4.470 -0.015 0.000 0.279 130 S C 1.401 176.091 174.600 0.150 0.000 1.341 130 S CA 0.452 58.653 58.200 0.002 0.000 1.043 130 S CB 1.007 64.174 63.200 -0.056 0.000 0.887 130 S HN 1.589 nan 8.310 nan 0.000 0.516 131 G N 0.983 109.841 108.800 0.097 0.000 2.486 131 G HA2 0.261 4.212 3.960 -0.015 0.000 0.272 131 G HA3 0.261 4.212 3.960 -0.015 0.000 0.272 131 G C 1.197 176.193 174.900 0.159 0.000 1.426 131 G CA -0.508 44.730 45.100 0.231 0.000 1.058 131 G HN 0.500 nan 8.290 nan 0.000 0.531 132 V N -0.243 119.754 119.914 0.139 0.000 2.233 132 V HA -0.158 3.952 4.120 -0.015 0.000 0.247 132 V C 2.773 178.885 176.094 0.029 0.000 1.050 132 V CA 1.979 64.316 62.300 0.060 0.000 1.010 132 V CB -0.854 31.000 31.823 0.052 0.000 0.637 132 V HN 0.468 nan 8.190 nan 0.000 0.444 133 L N 1.337 122.573 121.223 0.021 0.000 1.989 133 L HA -0.068 4.262 4.340 -0.015 0.000 0.211 133 L C 2.351 179.213 176.870 -0.013 0.000 1.071 133 L CA 2.603 57.444 54.840 0.002 0.000 0.749 133 L CB -1.447 40.610 42.059 -0.004 0.000 0.890 133 L HN 0.296 nan 8.230 nan 0.000 0.431 134 G N -1.847 106.937 108.800 -0.027 0.000 2.422 134 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.218 134 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.218 134 G C 1.543 176.416 174.900 -0.045 0.000 1.146 134 G CA 0.879 45.943 45.100 -0.060 0.000 0.769 134 G HN 0.501 nan 8.290 nan 0.000 0.547 135 S N 1.193 116.882 115.700 -0.019 0.000 2.356 135 S HA -0.020 4.441 4.470 -0.015 0.000 0.223 135 S C 2.817 177.411 174.600 -0.010 0.000 1.032 135 S CA 1.244 59.437 58.200 -0.012 0.000 1.005 135 S CB -0.474 62.727 63.200 0.001 0.000 0.867 135 S HN 0.578 nan 8.310 nan 0.000 0.449 136 A N 1.238 124.056 122.820 -0.004 0.000 1.877 136 A HA -0.055 4.256 4.320 -0.015 0.000 0.216 136 A C 2.382 179.965 177.584 -0.000 0.000 1.186 136 A CA 1.636 53.674 52.037 0.001 0.000 0.620 136 A CB -1.002 18.002 19.000 0.006 0.000 0.822 136 A HN 0.332 nan 8.150 nan 0.000 0.443 137 V N -0.147 119.763 119.914 -0.007 0.000 2.295 137 V HA -0.238 3.873 4.120 -0.015 0.000 0.246 137 V C 3.081 179.166 176.094 -0.015 0.000 1.049 137 V CA 1.962 64.257 62.300 -0.008 0.000 1.024 137 V CB -1.276 30.539 31.823 -0.014 0.000 0.648 137 V HN 0.622 nan 8.190 nan 0.000 0.447 138 A N -0.715 122.091 122.820 -0.023 0.000 1.908 138 A HA -0.292 4.019 4.320 -0.015 0.000 0.218 138 A C 2.146 179.719 177.584 -0.017 0.000 1.181 138 A CA 2.535 54.558 52.037 -0.024 0.000 0.627 138 A CB -0.546 18.437 19.000 -0.029 0.000 0.818 138 A HN 0.473 nan 8.150 nan 0.000 0.445 139 M N -0.019 119.575 119.600 -0.010 0.000 2.254 139 M HA 0.022 4.493 4.480 -0.015 0.000 0.265 139 M C 0.312 176.612 176.300 -0.000 0.000 1.066 139 M CA 0.855 56.153 55.300 -0.002 0.000 1.123 139 M CB -0.057 32.546 32.600 0.005 0.000 1.388 139 M HN 0.305 nan 8.290 nan 0.000 0.425 140 D N 0.512 120.913 120.400 0.001 0.000 2.422 140 D HA 0.054 4.684 4.640 -0.015 0.000 0.227 140 D C 0.501 176.792 176.300 -0.016 0.000 1.190 140 D CA 0.068 54.071 54.000 0.006 0.000 0.905 140 D CB 0.579 41.391 40.800 0.020 0.000 1.034 140 D HN 0.016 nan 8.370 nan 0.000 0.507 141 K N 2.716 123.096 120.400 -0.033 0.000 2.147 141 K HA -0.154 4.157 4.320 -0.015 0.000 0.205 141 K C 1.276 177.787 176.600 -0.149 0.000 1.049 141 K CA 0.747 56.983 56.287 -0.086 0.000 0.936 141 K CB -0.087 32.360 32.500 -0.090 0.000 0.722 141 K HN 0.509 nan 8.250 nan 0.000 0.446 142 D N 0.792 121.143 120.400 -0.081 0.000 2.078 142 D HA -0.188 4.443 4.640 -0.015 0.000 0.193 142 D C 1.945 178.254 176.300 0.016 0.000 0.990 142 D CA 1.434 55.416 54.000 -0.030 0.000 0.827 142 D CB -0.045 40.813 40.800 0.098 0.000 0.975 142 D HN 0.024 nan 8.370 nan 0.000 0.451 143 M N 0.420 120.036 119.600 0.026 0.000 2.117 143 M HA 0.005 4.476 4.480 -0.015 0.000 0.262 143 M C 1.999 178.308 176.300 0.015 0.000 1.065 143 M CA 2.002 57.324 55.300 0.037 0.000 1.114 143 M CB -0.668 31.950 32.600 0.029 0.000 1.361 143 M HN 0.114 nan 8.290 nan 0.000 0.408 144 A N 0.222 123.032 122.820 -0.018 0.000 1.873 144 A HA -0.253 4.058 4.320 -0.015 0.000 0.218 144 A C 2.189 179.750 177.584 -0.038 0.000 1.193 144 A CA 2.332 54.351 52.037 -0.031 0.000 0.629 144 A CB -0.825 18.147 19.000 -0.047 0.000 0.826 144 A HN 0.621 nan 8.150 nan 0.000 0.447 145 K N -0.725 119.612 120.400 -0.105 0.000 2.063 145 K HA -0.158 4.153 4.320 -0.015 0.000 0.208 145 K C 2.305 178.951 176.600 0.077 0.000 1.048 145 K CA 1.566 57.789 56.287 -0.107 0.000 0.928 145 K CB -0.219 31.972 32.500 -0.515 0.000 0.713 145 K HN 0.431 nan 8.250 nan 0.000 0.442 146 R N 0.420 121.002 120.500 0.136 0.000 2.081 146 R HA -0.096 4.235 4.340 -0.015 0.000 0.235 146 R C 2.330 178.684 176.300 0.090 0.000 1.131 146 R CA 1.227 57.424 56.100 0.162 0.000 0.960 146 R CB -0.443 29.952 30.300 0.158 0.000 0.856 146 R HN 0.015 nan 8.270 nan 0.000 0.436 147 V N 1.577 121.526 119.914 0.057 0.000 2.358 147 V HA -0.196 3.915 4.120 -0.015 0.000 0.246 147 V C 2.314 178.432 176.094 0.039 0.000 1.047 147 V CA 1.534 63.858 62.300 0.039 0.000 1.035 147 V CB -0.383 31.454 31.823 0.023 0.000 0.658 147 V HN 0.267 nan 8.190 nan 0.000 0.452 148 L N -0.191 121.055 121.223 0.038 0.000 2.083 148 L HA -0.193 4.138 4.340 -0.015 0.000 0.209 148 L C 2.713 179.615 176.870 0.054 0.000 1.083 148 L CA 1.955 56.819 54.840 0.040 0.000 0.752 148 L CB -0.616 41.461 42.059 0.030 0.000 0.899 148 L HN 0.301 nan 8.230 nan 0.000 0.433 149 R N 0.569 121.113 120.500 0.074 0.000 2.081 149 R HA -0.232 4.098 4.340 -0.015 0.000 0.235 149 R C 1.956 178.292 176.300 0.060 0.000 1.131 149 R CA 2.170 58.321 56.100 0.084 0.000 0.960 149 R CB -0.283 30.091 30.300 0.124 0.000 0.856 149 R HN 0.313 nan 8.270 nan 0.000 0.436 150 D N -0.090 120.343 120.400 0.055 0.000 2.144 150 D HA -0.110 4.520 4.640 -0.015 0.000 0.199 150 D C 1.383 177.704 176.300 0.035 0.000 0.984 150 D CA 1.384 55.408 54.000 0.040 0.000 0.834 150 D CB -0.027 40.795 40.800 0.037 0.000 0.955 150 D HN 0.411 nan 8.370 nan 0.000 0.465 151 A N 0.067 122.909 122.820 0.037 0.000 2.255 151 A HA 0.049 4.359 4.320 -0.015 0.000 0.206 151 A C 1.099 178.704 177.584 0.035 0.000 1.193 151 A CA 0.719 52.776 52.037 0.034 0.000 0.794 151 A CB -0.659 18.363 19.000 0.035 0.000 0.794 151 A HN 0.383 nan 8.150 nan 0.000 0.481 152 R N -1.565 118.957 120.500 0.036 0.000 3.651 152 R HA -0.159 4.172 4.340 -0.015 0.000 0.292 152 R C -1.489 174.834 176.300 0.038 0.000 1.161 152 R CA 0.584 56.705 56.100 0.035 0.000 0.787 152 R CB -2.471 27.847 30.300 0.029 0.000 1.249 152 R HN 0.446 nan 8.270 nan 0.000 0.476 153 L N 0.848 122.097 121.223 0.043 0.000 2.334 153 L HA 0.699 5.030 4.340 -0.015 0.000 0.275 153 L C 0.852 177.754 176.870 0.053 0.000 1.036 153 L CA -0.451 54.416 54.840 0.045 0.000 0.807 153 L CB 1.710 43.795 42.059 0.044 0.000 1.231 153 L HN 0.256 nan 8.230 nan 0.000 0.438 154 A N 2.442 125.295 122.820 0.055 0.000 2.362 154 A HA 0.602 4.913 4.320 -0.015 0.000 0.276 154 A C -0.304 177.327 177.584 0.079 0.000 1.153 154 A CA -0.396 51.680 52.037 0.065 0.000 0.813 154 A CB 0.485 19.522 19.000 0.061 0.000 1.081 154 A HN 0.559 nan 8.150 nan 0.000 0.507 155 V N -0.208 119.762 119.914 0.094 0.000 3.001 155 V HA 0.904 5.015 4.120 -0.015 0.000 0.314 155 V C 0.364 176.534 176.094 0.127 0.000 1.099 155 V CA -0.665 61.697 62.300 0.103 0.000 0.989 155 V CB 1.190 33.061 31.823 0.080 0.000 1.040 155 V HN 1.644 nan 8.190 nan 0.000 0.434 156 A N 3.144 126.038 122.820 0.123 0.000 2.520 156 A HA 0.579 4.890 4.320 -0.015 0.000 0.245 156 A C -2.113 175.604 177.584 0.222 0.000 1.072 156 A CA -0.813 51.297 52.037 0.122 0.000 0.761 156 A CB -0.934 18.116 19.000 0.084 0.000 1.004 156 A HN 0.856 nan 8.150 nan 0.000 0.499 157 P HA 0.267 nan 4.420 nan 0.000 0.264 157 P C -0.612 176.859 177.300 0.286 0.000 1.179 157 P CA 0.858 64.064 63.100 0.177 0.000 0.763 157 P CB 0.009 31.754 31.700 0.076 0.000 0.806 158 F N 0.205 120.166 119.950 0.018 0.000 2.719 158 F HA 0.674 5.191 4.527 -0.016 0.000 0.309 158 F C -2.049 173.734 175.800 -0.029 0.000 1.138 158 F CA -1.194 56.817 58.000 0.018 0.000 0.943 158 F CB 0.771 39.789 39.000 0.030 0.000 1.304 158 F HN 0.033 nan 8.300 nan 0.000 0.445 159 V N 1.744 121.599 119.914 -0.099 0.000 2.769 159 V HA 0.592 4.703 4.120 -0.015 0.000 0.312 159 V C -1.017 174.972 176.094 -0.175 0.000 1.061 159 V CA -0.813 61.300 62.300 -0.313 0.000 0.931 159 V CB 1.845 33.461 31.823 -0.346 0.000 1.010 159 V HN 1.133 nan 8.190 nan 0.000 0.433 160 C N 5.082 124.214 119.300 -0.281 0.000 2.369 160 C HA 0.784 5.235 4.460 -0.015 0.000 0.322 160 C C -0.870 173.916 174.990 -0.339 0.000 1.258 160 C CA -0.673 58.273 59.018 -0.119 0.000 1.487 160 C CB -0.296 27.527 27.740 0.137 0.000 2.165 160 C HN 0.653 nan 8.230 nan 0.000 0.483 161 F N 4.517 124.563 119.950 0.161 0.000 2.480 161 F HA 0.491 5.009 4.527 -0.015 0.000 0.329 161 F C 0.492 176.371 175.800 0.132 0.000 1.091 161 F CA -0.464 57.619 58.000 0.138 0.000 0.972 161 F CB 1.243 40.326 39.000 0.138 0.000 1.150 161 F HN 0.666 nan 8.300 nan 0.000 0.467 162 D N 0.452 121.047 120.400 0.324 0.000 2.487 162 D HA 0.301 4.932 4.640 -0.015 0.000 0.262 162 D C 0.920 177.359 176.300 0.231 0.000 1.130 162 D CA -0.818 53.340 54.000 0.262 0.000 1.038 162 D CB 0.558 41.499 40.800 0.235 0.000 1.142 162 D HN 0.568 nan 8.370 nan 0.000 0.575 163 R N -0.844 119.766 120.500 0.184 0.000 2.152 163 R HA -0.124 4.207 4.340 -0.015 0.000 0.232 163 R C 1.377 177.642 176.300 -0.059 0.000 1.117 163 R CA 1.173 57.295 56.100 0.036 0.000 0.981 163 R CB -1.031 29.249 30.300 -0.033 0.000 0.870 163 R HN 0.456 nan 8.270 nan 0.000 0.451 164 H N -0.154 118.925 119.070 0.015 0.000 2.521 164 H HA 0.006 4.553 4.556 -0.015 0.000 0.286 164 H C 1.394 176.700 175.328 -0.035 0.000 1.034 164 H CA 1.617 57.661 56.048 -0.008 0.000 1.278 164 H CB 0.312 30.094 29.762 0.034 0.000 1.386 164 H HN 0.170 nan 8.280 nan 0.000 0.567 165 T N -1.576 113.060 114.554 0.137 0.000 2.959 165 T HA 0.316 4.657 4.350 -0.015 0.000 0.254 165 T C 2.014 176.750 174.700 0.061 0.000 1.003 165 T CA 0.465 62.677 62.100 0.187 0.000 0.950 165 T CB 0.007 69.084 68.868 0.349 0.000 1.090 165 T HN 0.381 nan 8.240 nan 0.000 0.503 166 A N 0.945 123.745 122.820 -0.033 0.000 2.015 166 A HA 0.343 4.654 4.320 -0.015 0.000 0.219 166 A C 2.414 179.830 177.584 -0.279 0.000 1.163 166 A CA 1.597 53.492 52.037 -0.235 0.000 0.646 166 A CB -0.690 18.249 19.000 -0.101 0.000 0.806 166 A HN 0.514 nan 8.150 nan 0.000 0.448 167 A N -0.964 121.688 122.820 -0.279 0.000 2.119 167 A HA -0.072 4.239 4.320 -0.015 0.000 0.217 167 A C 1.597 179.055 177.584 -0.209 0.000 1.153 167 A CA 1.287 53.165 52.037 -0.265 0.000 0.692 167 A CB -0.794 18.022 19.000 -0.306 0.000 0.799 167 A HN 0.752 nan 8.150 nan 0.000 0.458 168 H N -0.667 118.374 119.070 -0.049 0.000 2.539 168 H HA 0.458 5.004 4.556 -0.015 0.000 0.269 168 H C 0.974 176.273 175.328 -0.048 0.000 0.980 168 H CA -0.176 55.862 56.048 -0.016 0.000 1.152 168 H CB 0.164 29.953 29.762 0.043 0.000 1.407 168 H HN 0.484 nan 8.280 nan 0.000 0.564 169 A N 1.588 124.345 122.820 -0.105 0.000 2.492 169 A HA 0.039 4.349 4.320 -0.015 0.000 0.254 169 A C -0.368 177.216 177.584 0.001 0.000 1.091 169 A CA -0.151 51.769 52.037 -0.196 0.000 0.768 169 A CB -0.120 18.563 19.000 -0.529 0.000 1.028 169 A HN 0.370 nan 8.150 nan 0.000 0.498 170 D N 2.526 122.939 120.400 0.022 0.000 2.427 170 D HA 0.360 4.991 4.640 -0.015 0.000 0.226 170 D C 1.166 177.409 176.300 -0.095 0.000 1.076 170 D CA -0.222 53.778 54.000 0.000 0.000 0.849 170 D CB 1.063 41.876 40.800 0.021 0.000 1.052 170 D HN 0.229 nan 8.370 nan 0.000 0.515 171 V N 1.978 121.799 119.914 -0.155 0.000 2.332 171 V HA -0.210 3.901 4.120 -0.015 0.000 0.248 171 V C 1.564 177.537 176.094 -0.202 0.000 1.055 171 V CA 1.552 63.647 62.300 -0.343 0.000 1.038 171 V CB -0.575 31.108 31.823 -0.233 0.000 0.651 171 V HN 0.448 nan 8.190 nan 0.000 0.450 172 D N 0.824 121.164 120.400 -0.099 0.000 2.104 172 D HA -0.130 4.501 4.640 -0.015 0.000 0.194 172 D C 2.383 178.647 176.300 -0.059 0.000 0.994 172 D CA 2.255 56.216 54.000 -0.065 0.000 0.830 172 D CB -0.595 40.184 40.800 -0.034 0.000 0.959 172 D HN 0.533 nan 8.370 nan 0.000 0.452 173 T N 0.972 115.499 114.554 -0.045 0.000 2.821 173 T HA -0.054 4.287 4.350 -0.015 0.000 0.267 173 T C 2.235 176.915 174.700 -0.034 0.000 1.046 173 T CA 0.462 62.548 62.100 -0.024 0.000 1.139 173 T CB -0.232 68.639 68.868 0.005 0.000 0.871 173 T HN 0.105 nan 8.240 nan 0.000 0.454 174 L N 0.903 122.088 121.223 -0.065 0.000 2.056 174 L HA -0.010 4.321 4.340 -0.015 0.000 0.207 174 L C 2.436 179.255 176.870 -0.085 0.000 1.078 174 L CA 1.186 55.982 54.840 -0.074 0.000 0.749 174 L CB -0.523 41.432 42.059 -0.173 0.000 0.901 174 L HN 0.352 nan 8.230 nan 0.000 0.433 175 I N -1.982 118.519 120.570 -0.115 0.000 2.546 175 I HA -0.118 4.043 4.170 -0.015 0.000 0.255 175 I C 2.638 178.728 176.117 -0.044 0.000 1.163 175 I CA 0.929 62.182 61.300 -0.079 0.000 1.457 175 I CB -0.886 37.062 38.000 -0.087 0.000 1.092 175 I HN 0.084 nan 8.210 nan 0.000 0.434 176 A N 1.429 124.226 122.820 -0.039 0.000 1.972 176 A HA -0.193 4.118 4.320 -0.015 0.000 0.219 176 A C 2.338 179.911 177.584 -0.019 0.000 1.169 176 A CA 1.582 53.604 52.037 -0.025 0.000 0.635 176 A CB -0.458 18.529 19.000 -0.021 0.000 0.810 176 A HN 0.609 nan 8.150 nan 0.000 0.446 177 Q N -1.171 118.616 119.800 -0.020 0.000 2.204 177 Q HA 0.246 4.577 4.340 -0.015 0.000 0.198 177 Q C 1.560 177.556 176.000 -0.007 0.000 0.946 177 Q CA 0.881 56.674 55.803 -0.016 0.000 0.859 177 Q CB 0.063 28.788 28.738 -0.022 0.000 0.946 177 Q HN 0.607 nan 8.270 nan 0.000 0.474 178 L N -1.166 120.056 121.223 -0.002 0.000 2.749 178 L HA 0.326 4.657 4.340 -0.015 0.000 0.242 178 L C 0.843 177.727 176.870 0.023 0.000 1.103 178 L CA 0.209 55.062 54.840 0.022 0.000 0.906 178 L CB 0.669 42.754 42.059 0.043 0.000 1.228 178 L HN 0.314 nan 8.230 nan 0.000 0.517 179 G N 1.255 110.056 108.800 0.002 0.000 2.615 179 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.218 179 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.218 179 G C -1.390 173.506 174.900 -0.007 0.000 1.339 179 G CA -0.638 44.462 45.100 -0.001 0.000 0.884 179 G HN -0.073 nan 8.290 nan 0.000 0.559 180 L N 1.528 122.746 121.223 -0.008 0.000 2.455 180 L HA 0.719 5.049 4.340 -0.015 0.000 0.264 180 L C -1.790 175.069 176.870 -0.019 0.000 0.968 180 L CA -1.413 53.412 54.840 -0.025 0.000 0.827 180 L CB 1.594 43.635 42.059 -0.030 0.000 1.317 180 L HN 0.783 nan 8.230 nan 0.000 0.407 181 P HA 0.440 nan 4.420 nan 0.000 0.276 181 P C -1.170 176.040 177.300 -0.150 0.000 1.252 181 P CA -0.454 62.559 63.100 -0.145 0.000 0.802 181 P CB 0.890 32.427 31.700 -0.270 0.000 1.035 182 L N 0.593 121.710 121.223 -0.178 0.000 2.331 182 L HA 0.459 4.790 4.340 -0.015 0.000 0.275 182 L C -0.205 176.528 176.870 -0.230 0.000 1.022 182 L CA -0.773 54.034 54.840 -0.055 0.000 0.812 182 L CB 0.764 42.866 42.059 0.071 0.000 1.257 182 L HN 0.231 nan 8.230 nan 0.000 0.435 183 F N 1.556 121.580 119.950 0.123 0.000 2.411 183 F HA 0.482 5.000 4.527 -0.015 0.000 0.352 183 F C -0.060 175.828 175.800 0.146 0.000 1.123 183 F CA -0.708 57.361 58.000 0.116 0.000 1.044 183 F CB 1.710 40.766 39.000 0.093 0.000 1.135 183 F HN -0.022 nan 8.300 nan 0.000 0.461 184 V N 4.802 124.870 119.914 0.257 0.000 2.435 184 V HA 0.625 4.736 4.120 -0.015 0.000 0.290 184 V C -0.449 175.748 176.094 0.172 0.000 1.030 184 V CA -0.915 61.517 62.300 0.220 0.000 0.881 184 V CB 1.650 33.565 31.823 0.154 0.000 0.983 184 V HN 0.758 nan 8.190 nan 0.000 0.445 185 K N 3.680 124.173 120.400 0.155 0.000 2.587 185 K HA 0.581 4.892 4.320 -0.015 0.000 0.276 185 K C -3.476 173.183 176.600 0.098 0.000 0.956 185 K CA -1.898 54.452 56.287 0.104 0.000 0.857 185 K CB 2.273 34.827 32.500 0.090 0.000 1.431 185 K HN 0.287 nan 8.250 nan 0.000 0.420 186 P HA 0.105 nan 4.420 nan 0.000 0.275 186 P C 0.140 177.476 177.300 0.060 0.000 1.228 186 P CA -0.207 62.944 63.100 0.084 0.000 0.786 186 P CB 1.125 32.878 31.700 0.087 0.000 0.927 187 A N 2.832 125.693 122.820 0.068 0.000 1.968 187 A HA -0.058 4.253 4.320 -0.015 0.000 0.217 187 A C 0.457 178.057 177.584 0.027 0.000 1.169 187 A CA 1.276 53.340 52.037 0.046 0.000 0.638 187 A CB -0.816 18.222 19.000 0.064 0.000 0.812 187 A HN 0.575 nan 8.150 nan 0.000 0.446 188 N N 0.806 119.527 118.700 0.035 0.000 2.476 188 N HA 0.412 5.143 4.740 -0.015 0.000 0.257 188 N C -0.199 175.327 175.510 0.026 0.000 0.970 188 N CA 0.097 53.164 53.050 0.028 0.000 0.938 188 N CB 1.133 39.640 38.487 0.034 0.000 1.144 188 N HN 0.592 nan 8.380 nan 0.000 0.500 189 Q N 0.996 120.805 119.800 0.015 0.000 0.590 189 Q HA -0.198 4.132 4.340 -0.015 0.000 0.275 189 Q C -0.100 175.889 176.000 -0.019 0.000 1.082 189 Q CA 0.860 56.661 55.803 -0.004 0.000 0.428 189 Q CB -1.606 27.123 28.738 -0.016 0.000 5.280 189 Q HN 1.144 nan 8.270 nan 0.000 0.328 190 G N -0.601 108.168 108.800 -0.051 0.000 2.173 190 G HA2 -0.056 3.894 3.960 -0.015 0.000 0.174 190 G HA3 -0.056 3.894 3.960 -0.015 0.000 0.174 190 G C -0.394 174.488 174.900 -0.029 0.000 1.025 190 G CA 0.267 45.340 45.100 -0.044 0.000 0.706 190 G HN 1.196 nan 8.290 nan 0.000 0.499 191 S N 0.200 115.878 115.700 -0.037 0.000 2.669 191 S HA 0.798 5.259 4.470 -0.015 0.000 0.315 191 S C 0.675 175.253 174.600 -0.036 0.000 1.106 191 S CA 0.492 58.676 58.200 -0.026 0.000 1.107 191 S CB 1.869 65.057 63.200 -0.020 0.000 0.990 191 S HN 1.664 nan 8.310 nan 0.000 0.471 192 S N 2.039 117.722 115.700 -0.029 0.000 4.083 192 S HA -0.197 4.263 4.470 -0.015 0.000 0.252 192 S C 0.385 174.927 174.600 -0.098 0.000 1.833 192 S CA 1.364 59.539 58.200 -0.043 0.000 4.169 192 S CB -1.370 61.805 63.200 -0.042 0.000 0.304 192 S HN 0.716 nan 8.310 nan 0.000 0.456 193 V N 2.813 122.624 119.914 -0.171 0.000 2.508 193 V HA 0.481 4.592 4.120 -0.015 0.000 0.281 193 V C 1.590 177.375 176.094 -0.515 0.000 1.041 193 V CA 1.580 63.658 62.300 -0.371 0.000 1.016 193 V CB 0.148 31.690 31.823 -0.468 0.000 0.984 193 V HN 1.844 nan 8.190 nan 0.000 0.478 194 G N 4.332 112.819 108.800 -0.522 0.000 2.162 194 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.260 194 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.260 194 G C 0.025 174.897 174.900 -0.046 0.000 0.976 194 G CA 0.167 45.111 45.100 -0.260 0.000 0.655 194 G HN 0.842 nan 8.290 nan 0.000 0.533 195 V N 0.883 120.773 119.914 -0.041 0.000 2.509 195 V HA 0.709 4.820 4.120 -0.015 0.000 0.284 195 V C 0.449 176.580 176.094 0.062 0.000 1.047 195 V CA 0.152 62.476 62.300 0.040 0.000 0.952 195 V CB 1.751 33.609 31.823 0.058 0.000 0.988 195 V HN 0.436 nan 8.190 nan 0.000 0.469 196 S N 3.311 119.063 115.700 0.087 0.000 2.541 196 S HA 0.425 4.885 4.470 -0.015 0.000 0.280 196 S C -0.840 173.770 174.600 0.017 0.000 1.112 196 S CA -0.679 57.551 58.200 0.050 0.000 0.925 196 S CB 1.842 65.054 63.200 0.020 0.000 1.067 196 S HN 0.756 nan 8.310 nan 0.000 0.479 197 Q N 2.511 122.268 119.800 -0.073 0.000 2.390 197 Q HA 0.440 4.771 4.340 -0.015 0.000 0.249 197 Q C -0.656 175.213 176.000 -0.218 0.000 0.996 197 Q CA -0.503 55.093 55.803 -0.345 0.000 0.899 197 Q CB 0.908 29.448 28.738 -0.329 0.000 1.216 197 Q HN 0.668 nan 8.270 nan 0.000 0.465 198 V N 3.811 123.608 119.914 -0.196 0.000 2.385 198 V HA 0.354 4.465 4.120 -0.015 0.000 0.269 198 V C 0.300 176.335 176.094 -0.099 0.000 1.043 198 V CA -0.081 62.178 62.300 -0.068 0.000 0.906 198 V CB 1.297 33.168 31.823 0.080 0.000 0.995 198 V HN 0.881 nan 8.190 nan 0.000 0.467 199 R N 3.385 123.845 120.500 -0.067 0.000 2.237 199 R HA 0.213 4.544 4.340 -0.015 0.000 0.195 199 R C 0.548 176.831 176.300 -0.029 0.000 0.956 199 R CA 0.946 57.011 56.100 -0.059 0.000 1.029 199 R CB 0.456 30.728 30.300 -0.046 0.000 0.972 199 R HN 0.927 nan 8.270 nan 0.000 0.493 200 T N -4.687 109.861 114.554 -0.008 0.000 2.903 200 T HA 0.505 4.846 4.350 -0.015 0.000 0.299 200 T C 0.749 175.464 174.700 0.024 0.000 1.093 200 T CA -0.497 61.604 62.100 0.002 0.000 1.002 200 T CB 2.087 70.958 68.868 0.005 0.000 1.127 200 T HN -0.053 nan 8.240 nan 0.000 0.488 201 A N 1.008 123.836 122.820 0.015 0.000 2.024 201 A HA -0.078 4.233 4.320 -0.015 0.000 0.220 201 A C 1.846 179.480 177.584 0.084 0.000 1.164 201 A CA 2.308 54.363 52.037 0.029 0.000 0.643 201 A CB -1.275 17.719 19.000 -0.011 0.000 0.806 201 A HN 1.047 nan 8.150 nan 0.000 0.451 202 D N -0.001 120.433 120.400 0.056 0.000 2.178 202 D HA -0.022 4.609 4.640 -0.015 0.000 0.201 202 D C 1.668 178.009 176.300 0.068 0.000 0.980 202 D CA 1.438 55.472 54.000 0.056 0.000 0.842 202 D CB -0.175 40.643 40.800 0.030 0.000 0.948 202 D HN 0.340 nan 8.370 nan 0.000 0.472 203 A N -1.247 121.616 122.820 0.072 0.000 2.238 203 A HA 0.083 4.394 4.320 -0.015 0.000 0.208 203 A C 1.683 179.317 177.584 0.084 0.000 1.177 203 A CA 0.081 52.152 52.037 0.057 0.000 0.804 203 A CB -0.954 18.066 19.000 0.033 0.000 0.823 203 A HN 0.413 nan 8.150 nan 0.000 0.482 204 F N 1.047 120.988 119.950 -0.015 0.000 2.098 204 F HA 0.037 4.555 4.527 -0.016 0.000 0.294 204 F C 2.405 178.198 175.800 -0.012 0.000 1.107 204 F CA 1.073 59.067 58.000 -0.010 0.000 1.234 204 F CB -0.574 38.422 39.000 -0.007 0.000 1.002 204 F HN 0.235 nan 8.300 nan 0.000 0.472 205 A N 0.668 123.427 122.820 -0.102 0.000 1.917 205 A HA -0.150 4.161 4.320 -0.015 0.000 0.219 205 A C 2.422 179.867 177.584 -0.233 0.000 1.182 205 A CA 2.179 54.090 52.037 -0.209 0.000 0.633 205 A CB -1.643 17.333 19.000 -0.041 0.000 0.819 205 A HN 0.543 nan 8.150 nan 0.000 0.448 206 A N -0.295 122.442 122.820 -0.139 0.000 1.898 206 A HA 0.182 4.493 4.320 -0.015 0.000 0.216 206 A C 2.533 180.043 177.584 -0.124 0.000 1.181 206 A CA 2.097 54.071 52.037 -0.105 0.000 0.620 206 A CB -1.082 17.887 19.000 -0.051 0.000 0.819 206 A HN 1.106 nan 8.150 nan 0.000 0.442 207 A N -0.267 122.461 122.820 -0.153 0.000 1.883 207 A HA -0.106 4.205 4.320 -0.015 0.000 0.217 207 A C 2.161 179.631 177.584 -0.189 0.000 1.186 207 A CA 1.896 53.853 52.037 -0.133 0.000 0.624 207 A CB -0.744 18.193 19.000 -0.104 0.000 0.822 207 A HN 0.807 nan 8.150 nan 0.000 0.444 208 L N -0.248 120.725 121.223 -0.416 0.000 2.046 208 L HA -0.076 4.254 4.340 -0.015 0.000 0.208 208 L C 2.638 179.401 176.870 -0.178 0.000 1.077 208 L CA 2.360 56.977 54.840 -0.373 0.000 0.747 208 L CB -0.881 40.756 42.059 -0.704 0.000 0.896 208 L HN 0.349 nan 8.230 nan 0.000 0.432 209 A N -0.532 122.185 122.820 -0.172 0.000 1.902 209 A HA -0.184 4.127 4.320 -0.015 0.000 0.217 209 A C 2.373 179.929 177.584 -0.047 0.000 1.181 209 A CA 1.912 53.891 52.037 -0.098 0.000 0.623 209 A CB -0.976 17.966 19.000 -0.097 0.000 0.818 209 A HN 0.537 nan 8.150 nan 0.000 0.443 210 L N -0.761 120.446 121.223 -0.027 0.000 2.056 210 L HA -0.154 4.177 4.340 -0.015 0.000 0.207 210 L C 2.826 179.775 176.870 0.131 0.000 1.078 210 L CA 1.595 56.462 54.840 0.044 0.000 0.749 210 L CB -0.575 41.520 42.059 0.061 0.000 0.901 210 L HN 0.431 nan 8.230 nan 0.000 0.433 211 A N -0.013 122.865 122.820 0.097 0.000 1.902 211 A HA -0.206 4.105 4.320 -0.015 0.000 0.217 211 A C 2.093 179.765 177.584 0.146 0.000 1.181 211 A CA 1.387 53.512 52.037 0.147 0.000 0.623 211 A CB -0.718 18.338 19.000 0.093 0.000 0.818 211 A HN 0.499 nan 8.150 nan 0.000 0.443 212 L N -0.771 120.495 121.223 0.070 0.000 2.551 212 L HA -0.074 4.257 4.340 -0.015 0.000 0.228 212 L C 2.633 179.501 176.870 -0.003 0.000 1.153 212 L CA 0.477 55.345 54.840 0.047 0.000 0.851 212 L CB -0.192 41.883 42.059 0.026 0.000 0.959 212 L HN 0.453 nan 8.230 nan 0.000 0.451 213 A N -1.490 121.302 122.820 -0.048 0.000 2.123 213 A HA -0.092 4.219 4.320 -0.015 0.000 0.214 213 A C 1.581 178.964 177.584 -0.334 0.000 1.152 213 A CA 0.832 52.745 52.037 -0.207 0.000 0.728 213 A CB -0.252 18.564 19.000 -0.307 0.000 0.814 213 A HN 0.402 nan 8.150 nan 0.000 0.464 214 Y N -1.206 119.065 120.300 -0.049 0.000 2.498 214 Y HA 0.312 4.853 4.550 -0.015 0.000 0.259 214 Y C 0.317 176.156 175.900 -0.101 0.000 1.086 214 Y CA -0.030 58.036 58.100 -0.057 0.000 1.287 214 Y CB 0.617 39.062 38.460 -0.024 0.000 1.146 214 Y HN 0.291 nan 8.280 nan 0.000 0.523 215 D N -3.076 117.334 120.400 0.017 0.000 2.599 215 D HA 0.224 4.854 4.640 -0.015 0.000 0.252 215 D C 0.050 176.285 176.300 -0.109 0.000 1.232 215 D CA -0.412 53.532 54.000 -0.094 0.000 0.819 215 D CB 0.905 41.721 40.800 0.027 0.000 1.401 215 D HN -0.100 nan 8.370 nan 0.000 0.429 216 H N 0.465 119.586 119.070 0.086 0.000 2.551 216 H HA 0.246 4.793 4.556 -0.016 0.000 0.266 216 H C -0.048 175.348 175.328 0.113 0.000 0.977 216 H CA 0.718 56.820 56.048 0.091 0.000 1.163 216 H CB 0.408 30.222 29.762 0.088 0.000 1.381 216 H HN -0.027 nan 8.280 nan 0.000 0.581 217 K N 0.827 121.343 120.400 0.193 0.000 2.427 217 K HA 0.494 4.804 4.320 -0.015 0.000 0.252 217 K C -1.116 175.581 176.600 0.162 0.000 0.931 217 K CA -0.608 55.787 56.287 0.179 0.000 0.793 217 K CB 3.436 36.026 32.500 0.150 0.000 1.211 217 K HN -0.216 nan 8.250 nan 0.000 0.426 218 V N 3.878 123.913 119.914 0.201 0.000 2.709 218 V HA 0.407 4.517 4.120 -0.015 0.000 0.308 218 V C -0.772 175.457 176.094 0.226 0.000 1.062 218 V CA -0.977 61.444 62.300 0.203 0.000 0.901 218 V CB 1.972 33.931 31.823 0.227 0.000 1.003 218 V HN 0.591 nan 8.190 nan 0.000 0.425 219 L N 4.371 125.711 121.223 0.195 0.000 2.325 219 L HA 0.628 4.959 4.340 -0.015 0.000 0.279 219 L C -0.380 176.656 176.870 0.276 0.000 1.054 219 L CA -0.132 54.838 54.840 0.217 0.000 0.804 219 L CB 1.864 44.000 42.059 0.128 0.000 1.200 219 L HN 0.414 nan 8.230 nan 0.000 0.436 220 V N 2.876 122.979 119.914 0.315 0.000 2.376 220 V HA 0.422 4.533 4.120 -0.015 0.000 0.287 220 V C -0.328 175.954 176.094 0.313 0.000 1.015 220 V CA -0.659 61.853 62.300 0.354 0.000 0.834 220 V CB 1.424 33.529 31.823 0.471 0.000 1.001 220 V HN 0.689 nan 8.190 nan 0.000 0.428 221 E N 2.647 123.036 120.200 0.315 0.000 2.199 221 E HA 0.740 5.081 4.350 -0.015 0.000 0.269 221 E C -0.175 176.607 176.600 0.303 0.000 0.899 221 E CA -0.678 55.905 56.400 0.305 0.000 0.772 221 E CB 2.226 32.083 29.700 0.261 0.000 1.155 221 E HN 0.827 nan 8.360 nan 0.000 0.408 222 A N 2.192 125.149 122.820 0.228 0.000 2.425 222 A HA 0.476 4.786 4.320 -0.015 0.000 0.242 222 A C 0.138 177.860 177.584 0.230 0.000 1.077 222 A CA 0.216 52.367 52.037 0.189 0.000 0.781 222 A CB 0.398 19.462 19.000 0.106 0.000 1.020 222 A HN 0.659 nan 8.150 nan 0.000 0.494 223 A N 0.887 123.864 122.820 0.262 0.000 2.445 223 A HA 0.517 4.828 4.320 -0.015 0.000 0.242 223 A C -0.151 177.380 177.584 -0.087 0.000 1.075 223 A CA -0.107 52.067 52.037 0.228 0.000 0.777 223 A CB 0.082 19.286 19.000 0.339 0.000 1.013 223 A HN 1.261 nan 8.150 nan 0.000 0.493 224 V N 1.510 121.201 119.914 -0.371 0.000 2.443 224 V HA 0.563 4.674 4.120 -0.015 0.000 0.293 224 V C 0.383 176.124 176.094 -0.589 0.000 1.021 224 V CA -0.306 61.627 62.300 -0.612 0.000 0.848 224 V CB 1.189 32.315 31.823 -1.162 0.000 0.998 224 V HN 1.181 nan 8.190 nan 0.000 0.424 225 A N 3.701 126.350 122.820 -0.285 0.000 2.276 225 A HA 0.946 5.257 4.320 -0.015 0.000 0.300 225 A C 0.523 178.044 177.584 -0.105 0.000 1.235 225 A CA 0.447 52.396 52.037 -0.147 0.000 0.867 225 A CB 0.545 19.507 19.000 -0.063 0.000 1.137 225 A HN 1.671 nan 8.150 nan 0.000 0.527 226 G N 1.653 110.439 108.800 -0.024 0.000 2.339 226 G HA2 0.364 4.315 3.960 -0.015 0.000 0.302 226 G HA3 0.364 4.315 3.960 -0.015 0.000 0.302 226 G C -1.127 173.868 174.900 0.157 0.000 1.425 226 G CA -1.177 43.965 45.100 0.070 0.000 0.899 226 G HN 0.773 nan 8.290 nan 0.000 0.619 227 R N 0.312 120.890 120.500 0.130 0.000 2.441 227 R HA 0.295 4.626 4.340 -0.015 0.000 0.284 227 R C -0.301 176.066 176.300 0.112 0.000 1.070 227 R CA -0.322 55.838 56.100 0.100 0.000 1.047 227 R CB 1.173 31.504 30.300 0.051 0.000 1.016 227 R HN 0.540 nan 8.270 nan 0.000 0.477 228 E N 3.350 123.583 120.200 0.055 0.000 2.105 228 E HA 0.176 4.517 4.350 -0.015 0.000 0.285 228 E C -0.273 176.280 176.600 -0.078 0.000 1.055 228 E CA -0.193 56.173 56.400 -0.057 0.000 0.843 228 E CB 0.806 30.468 29.700 -0.063 0.000 1.067 228 E HN 0.215 nan 8.360 nan 0.000 0.398 229 I N 2.689 123.195 120.570 -0.107 0.000 2.474 229 I HA 0.302 4.462 4.170 -0.015 0.000 0.294 229 I C 0.202 176.249 176.117 -0.118 0.000 1.005 229 I CA -0.641 60.603 61.300 -0.092 0.000 1.113 229 I CB 1.559 39.518 38.000 -0.068 0.000 1.289 229 I HN 0.421 nan 8.210 nan 0.000 0.436 230 E N 3.771 123.906 120.200 -0.108 0.000 2.222 230 E HA 0.519 4.860 4.350 -0.015 0.000 0.267 230 E C -1.439 175.086 176.600 -0.125 0.000 0.884 230 E CA -0.522 55.813 56.400 -0.108 0.000 0.764 230 E CB 2.959 32.602 29.700 -0.094 0.000 1.169 230 E HN 0.594 nan 8.360 nan 0.000 0.413 231 C N 2.479 121.708 119.300 -0.119 0.000 2.535 231 C HA 0.742 5.193 4.460 -0.015 0.000 0.319 231 C C -0.616 174.284 174.990 -0.151 0.000 1.171 231 C CA -0.249 58.667 59.018 -0.171 0.000 1.394 231 C CB 0.171 27.831 27.740 -0.133 0.000 1.990 231 C HN 0.852 nan 8.230 nan 0.000 0.466 232 A N 4.361 126.984 122.820 -0.328 0.000 2.301 232 A HA 0.685 4.996 4.320 -0.015 0.000 0.298 232 A C -0.310 177.236 177.584 -0.063 0.000 1.185 232 A CA -0.286 51.595 52.037 -0.261 0.000 0.830 232 A CB 0.974 19.357 19.000 -1.029 0.000 1.112 232 A HN 1.834 nan 8.150 nan 0.000 0.508 233 V N 3.905 124.001 119.914 0.304 0.000 2.628 233 V HA 0.857 4.967 4.120 -0.015 0.000 0.306 233 V C -1.222 175.092 176.094 0.366 0.000 1.045 233 V CA -0.733 61.692 62.300 0.209 0.000 0.905 233 V CB 1.514 33.183 31.823 -0.256 0.000 0.997 233 V HN 1.084 nan 8.190 nan 0.000 0.436 234 L N 5.769 127.127 121.223 0.224 0.000 2.455 234 L HA 1.086 5.417 4.340 -0.015 0.000 0.264 234 L C -0.237 176.571 176.870 -0.103 0.000 0.968 234 L CA 1.022 55.902 54.840 0.067 0.000 0.827 234 L CB 1.751 43.664 42.059 -0.243 0.000 1.317 234 L HN 1.505 nan 8.230 nan 0.000 0.407 235 G N 2.870 111.641 108.800 -0.048 0.000 2.357 235 G HA2 0.009 3.959 3.960 -0.015 0.000 0.643 235 G HA3 0.009 3.959 3.960 -0.015 0.000 0.643 235 G C -0.969 173.979 174.900 0.080 0.000 1.358 235 G CA -0.252 44.804 45.100 -0.073 0.000 0.986 235 G HN 0.707 nan 8.290 nan 0.000 0.620 236 N N -0.275 118.436 118.700 0.019 0.000 2.269 236 N HA 0.403 5.134 4.740 -0.015 0.000 0.236 236 N C 2.543 178.091 175.510 0.062 0.000 1.101 236 N CA 1.228 54.306 53.050 0.048 0.000 1.155 236 N CB -0.733 37.739 38.487 -0.024 0.000 1.526 236 N HN 0.996 nan 8.380 nan 0.000 0.582 237 A N 0.210 123.034 122.820 0.006 0.000 1.968 237 A HA 0.089 4.399 4.320 -0.015 0.000 0.217 237 A C 0.836 178.421 177.584 0.001 0.000 1.169 237 A CA 0.772 52.814 52.037 0.009 0.000 0.638 237 A CB -0.133 18.861 19.000 -0.009 0.000 0.812 237 A HN 0.166 nan 8.150 nan 0.000 0.446 238 V N 2.577 122.461 119.914 -0.050 0.000 2.276 238 V HA 0.344 4.455 4.120 -0.015 0.000 0.268 238 V C -2.757 173.208 176.094 -0.216 0.000 1.032 238 V CA -2.393 59.857 62.300 -0.084 0.000 0.810 238 V CB 1.297 33.084 31.823 -0.059 0.000 1.060 238 V HN 0.218 nan 8.190 nan 0.000 0.446 239 P HA 0.338 nan 4.420 nan 0.000 0.274 239 P C -0.812 176.376 177.300 -0.187 0.000 1.231 239 P CA 0.121 63.087 63.100 -0.224 0.000 0.790 239 P CB 0.531 32.056 31.700 -0.292 0.000 0.951 240 H N -0.592 118.471 119.070 -0.010 0.000 2.573 240 H HA 0.689 5.237 4.556 -0.013 0.000 0.351 240 H C -0.391 175.073 175.328 0.228 0.000 1.163 240 H CA -1.244 54.861 56.048 0.097 0.000 1.205 240 H CB 1.723 31.559 29.762 0.124 0.000 1.605 240 H HN 0.457 nan 8.280 nan 0.000 0.525 241 A N 1.583 124.588 122.820 0.309 0.000 2.330 241 A HA 0.470 4.781 4.320 -0.015 0.000 0.327 241 A C 0.105 177.593 177.584 -0.159 0.000 1.155 241 A CA -0.711 51.367 52.037 0.069 0.000 0.803 241 A CB 0.826 19.816 19.000 -0.016 0.000 1.208 241 A HN 0.747 nan 8.150 nan 0.000 0.477 242 S N 1.157 116.423 115.700 -0.723 0.000 2.655 242 S HA 0.516 4.977 4.470 -0.015 0.000 0.265 242 S C 0.642 174.955 174.600 -0.477 0.000 1.240 242 S CA -0.008 57.576 58.200 -1.027 0.000 0.986 242 S CB 0.476 62.670 63.200 -1.677 0.000 0.985 242 S HN 2.020 nan 8.310 nan 0.000 0.562 243 V N -1.173 118.513 119.914 -0.379 0.000 3.178 243 V HA 0.296 4.407 4.120 -0.015 0.000 0.306 243 V C 0.402 176.344 176.094 -0.252 0.000 1.107 243 V CA -0.960 61.199 62.300 -0.236 0.000 1.195 243 V CB -1.010 30.711 31.823 -0.170 0.000 0.993 243 V HN 1.004 nan 8.190 nan 0.000 0.493 244 C N 3.543 122.739 119.300 -0.173 0.000 2.398 244 C HA 0.867 5.318 4.460 -0.015 0.000 0.364 244 C C 0.905 175.818 174.990 -0.129 0.000 1.219 244 C CA 0.326 59.252 59.018 -0.152 0.000 2.312 244 C CB 0.328 28.001 27.740 -0.111 0.000 2.428 244 C HN 1.356 nan 8.230 nan 0.000 0.564 245 G N 0.697 109.424 108.800 -0.121 0.000 2.482 245 G HA2 0.609 4.560 3.960 -0.015 0.000 0.317 245 G HA3 0.609 4.560 3.960 -0.015 0.000 0.317 245 G C -1.671 173.183 174.900 -0.077 0.000 1.241 245 G CA -0.168 44.874 45.100 -0.097 0.000 0.967 245 G HN 0.802 nan 8.290 nan 0.000 0.482 246 E N 1.058 121.223 120.200 -0.058 0.000 2.171 246 E HA 0.474 4.815 4.350 -0.015 0.000 0.271 246 E C -0.742 175.835 176.600 -0.039 0.000 0.916 246 E CA -0.657 55.715 56.400 -0.046 0.000 0.774 246 E CB 1.905 31.586 29.700 -0.032 0.000 1.128 246 E HN 0.201 nan 8.360 nan 0.000 0.403 247 V N 4.990 124.882 119.914 -0.038 0.000 2.408 247 V HA 0.104 4.215 4.120 -0.015 0.000 0.267 247 V C 0.026 176.114 176.094 -0.010 0.000 1.047 247 V CA -0.549 61.734 62.300 -0.028 0.000 0.937 247 V CB 1.174 32.975 31.823 -0.036 0.000 0.999 247 V HN 0.524 nan 8.190 nan 0.000 0.472 248 V N 6.670 126.580 119.914 -0.007 0.000 2.221 248 V HA 0.469 4.580 4.120 -0.015 0.000 0.258 248 V C 0.077 176.175 176.094 0.007 0.000 1.179 248 V CA 0.337 62.638 62.300 0.001 0.000 1.022 248 V CB 0.575 32.396 31.823 -0.003 0.000 1.228 248 V HN 0.654 nan 8.190 nan 0.000 0.487 268 I N 1.123 121.679 120.570 -0.023 0.000 2.441 268 I HA 0.449 4.610 4.170 -0.015 0.000 0.295 268 I C -0.570 175.528 176.117 -0.033 0.000 0.994 268 I CA -0.968 60.313 61.300 -0.032 0.000 1.144 268 I CB 1.444 39.420 38.000 -0.040 0.000 1.314 268 I HN 0.089 nan 8.210 nan 0.000 0.445 269 V N 8.028 127.921 119.914 -0.036 0.000 2.378 269 V HA 0.637 4.748 4.120 -0.015 0.000 0.288 269 V C -0.821 175.245 176.094 -0.046 0.000 1.016 269 V CA -0.204 62.074 62.300 -0.035 0.000 0.840 269 V CB 1.220 33.027 31.823 -0.026 0.000 0.994 269 V HN 0.620 nan 8.190 nan 0.000 0.431 270 I N 8.113 128.654 120.570 -0.048 0.000 2.433 270 I HA 0.567 4.728 4.170 -0.015 0.000 0.292 270 I C -1.962 174.125 176.117 -0.049 0.000 1.001 270 I CA -1.706 59.557 61.300 -0.060 0.000 1.119 270 I CB 2.120 40.077 38.000 -0.071 0.000 1.289 270 I HN 0.579 nan 8.210 nan 0.000 0.438 271 P HA 0.367 nan 4.420 nan 0.000 0.278 271 P C -0.405 176.863 177.300 -0.054 0.000 1.238 271 P CA -0.457 62.604 63.100 -0.064 0.000 0.794 271 P CB 0.920 32.583 31.700 -0.063 0.000 0.955 272 A N 1.605 124.390 122.820 -0.060 0.000 2.586 272 A HA -0.033 4.278 4.320 -0.015 0.000 0.231 272 A C 0.508 178.070 177.584 -0.037 0.000 1.055 272 A CA 0.131 52.140 52.037 -0.047 0.000 0.756 272 A CB -0.435 18.534 19.000 -0.052 0.000 0.988 272 A HN 0.588 nan 8.150 nan 0.000 0.509 273 D N 1.295 121.679 120.400 -0.028 0.000 2.558 273 D HA 0.405 5.036 4.640 -0.015 0.000 0.221 273 D C -0.159 176.131 176.300 -0.018 0.000 1.143 273 D CA 0.183 54.171 54.000 -0.021 0.000 1.010 273 D CB -0.736 40.055 40.800 -0.015 0.000 1.068 273 D HN 0.475 nan 8.370 nan 0.000 0.511 274 I N -1.856 118.702 120.570 -0.021 0.000 2.994 274 I HA 0.484 4.645 4.170 -0.015 0.000 0.306 274 I C -0.435 175.671 176.117 -0.018 0.000 1.195 274 I CA -1.196 60.094 61.300 -0.017 0.000 1.001 274 I CB 1.818 39.806 38.000 -0.020 0.000 1.244 274 I HN -0.262 nan 8.210 nan 0.000 0.437 275 D N 2.395 122.787 120.400 -0.014 0.000 2.370 275 D HA 0.078 4.709 4.640 -0.015 0.000 0.235 275 D C 1.080 177.370 176.300 -0.017 0.000 1.228 275 D CA 0.455 54.448 54.000 -0.013 0.000 0.884 275 D CB 0.941 41.736 40.800 -0.009 0.000 1.201 275 D HN 0.756 nan 8.370 nan 0.000 0.456 276 A N 0.828 123.638 122.820 -0.016 0.000 1.968 276 A HA -0.199 4.112 4.320 -0.015 0.000 0.217 276 A C 2.000 179.574 177.584 -0.016 0.000 1.169 276 A CA 1.618 53.644 52.037 -0.018 0.000 0.638 276 A CB -0.582 18.408 19.000 -0.017 0.000 0.812 276 A HN 0.678 nan 8.150 nan 0.000 0.446 277 Q N -0.518 119.276 119.800 -0.011 0.000 2.077 277 Q HA -0.197 4.134 4.340 -0.015 0.000 0.206 277 Q C 1.933 177.928 176.000 -0.009 0.000 0.989 277 Q CA 2.426 58.224 55.803 -0.008 0.000 0.853 277 Q CB -0.307 28.428 28.738 -0.005 0.000 0.907 277 Q HN 0.561 nan 8.270 nan 0.000 0.418 278 T N 0.382 114.930 114.554 -0.010 0.000 2.812 278 T HA -0.159 4.182 4.350 -0.015 0.000 0.264 278 T C 1.649 176.338 174.700 -0.018 0.000 1.042 278 T CA 1.305 63.399 62.100 -0.010 0.000 1.140 278 T CB -0.161 68.702 68.868 -0.008 0.000 0.870 278 T HN 0.412 nan 8.240 nan 0.000 0.445 279 Q N 0.481 120.265 119.800 -0.025 0.000 2.084 279 Q HA -0.160 4.171 4.340 -0.015 0.000 0.202 279 Q C 2.383 178.362 176.000 -0.036 0.000 0.978 279 Q CA 1.135 56.915 55.803 -0.038 0.000 0.844 279 Q CB -0.003 28.707 28.738 -0.047 0.000 0.898 279 Q HN 0.415 nan 8.270 nan 0.000 0.426 280 Q N 0.560 120.344 119.800 -0.027 0.000 2.061 280 Q HA -0.208 4.123 4.340 -0.015 0.000 0.204 280 Q C 2.129 178.121 176.000 -0.013 0.000 0.984 280 Q CA 1.978 57.769 55.803 -0.020 0.000 0.846 280 Q CB -0.417 28.312 28.738 -0.014 0.000 0.902 280 Q HN 0.583 nan 8.270 nan 0.000 0.421 281 R N 0.184 120.679 120.500 -0.009 0.000 2.148 281 R HA 0.018 4.349 4.340 -0.015 0.000 0.223 281 R C 2.273 178.570 176.300 -0.004 0.000 1.088 281 R CA 0.930 57.029 56.100 -0.002 0.000 0.985 281 R CB -0.577 29.725 30.300 0.002 0.000 0.880 281 R HN 0.198 nan 8.270 nan 0.000 0.451 282 I N 1.949 122.511 120.570 -0.014 0.000 2.142 282 I HA -0.267 3.894 4.170 -0.015 0.000 0.240 282 I C 2.528 178.630 176.117 -0.025 0.000 1.078 282 I CA 1.548 62.836 61.300 -0.020 0.000 1.343 282 I CB -0.423 37.557 38.000 -0.033 0.000 1.046 282 I HN 0.215 nan 8.210 nan 0.000 0.405 283 Q N 0.315 120.093 119.800 -0.035 0.000 2.133 283 Q HA -0.318 4.012 4.340 -0.015 0.000 0.208 283 Q C 2.254 178.248 176.000 -0.010 0.000 0.991 283 Q CA 1.834 57.615 55.803 -0.036 0.000 0.867 283 Q CB -0.226 28.487 28.738 -0.042 0.000 0.911 283 Q HN 0.580 nan 8.270 nan 0.000 0.417 284 Q N 0.047 119.847 119.800 -0.000 0.000 2.079 284 Q HA -0.091 4.240 4.340 -0.015 0.000 0.200 284 Q C 2.081 178.093 176.000 0.021 0.000 0.974 284 Q CA 0.919 56.730 55.803 0.014 0.000 0.840 284 Q CB 0.041 28.788 28.738 0.014 0.000 0.898 284 Q HN 0.421 nan 8.270 nan 0.000 0.430 285 I N 0.358 120.938 120.570 0.016 0.000 2.315 285 I HA -0.274 3.887 4.170 -0.015 0.000 0.248 285 I C 2.332 178.468 176.117 0.032 0.000 1.117 285 I CA 0.784 62.099 61.300 0.024 0.000 1.404 285 I CB -0.320 37.692 38.000 0.019 0.000 1.071 285 I HN 0.190 nan 8.210 nan 0.000 0.419 286 A N 0.493 123.324 122.820 0.020 0.000 1.865 286 A HA -0.187 4.124 4.320 -0.015 0.000 0.217 286 A C 2.407 180.025 177.584 0.057 0.000 1.191 286 A CA 2.010 54.064 52.037 0.029 0.000 0.623 286 A CB -1.042 17.954 19.000 -0.006 0.000 0.826 286 A HN 0.237 nan 8.150 nan 0.000 0.444 287 V N -0.143 119.789 119.914 0.031 0.000 2.295 287 V HA -0.339 3.772 4.120 -0.015 0.000 0.246 287 V C 2.681 178.842 176.094 0.113 0.000 1.049 287 V CA 2.331 64.658 62.300 0.045 0.000 1.024 287 V CB -0.991 30.847 31.823 0.024 0.000 0.648 287 V HN 0.636 nan 8.190 nan 0.000 0.447 288 Q N -0.417 119.432 119.800 0.082 0.000 2.061 288 Q HA -0.224 4.106 4.340 -0.015 0.000 0.204 288 Q C 2.444 178.501 176.000 0.095 0.000 0.984 288 Q CA 1.896 57.747 55.803 0.080 0.000 0.846 288 Q CB -0.429 28.343 28.738 0.056 0.000 0.902 288 Q HN 0.689 nan 8.270 nan 0.000 0.421 289 A N 0.171 123.049 122.820 0.096 0.000 1.883 289 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 289 A C 1.888 179.550 177.584 0.130 0.000 1.186 289 A CA 1.536 53.629 52.037 0.093 0.000 0.624 289 A CB -1.009 18.038 19.000 0.078 0.000 0.822 289 A HN 0.528 nan 8.150 nan 0.000 0.444 290 Y N 0.650 120.964 120.300 0.024 0.000 2.128 290 Y HA -0.281 4.258 4.550 -0.019 0.000 0.284 290 Y C 2.661 178.573 175.900 0.020 0.000 1.154 290 Y CA 2.419 60.535 58.100 0.027 0.000 1.149 290 Y CB -0.305 38.181 38.460 0.043 0.000 0.976 290 Y HN 0.459 nan 8.280 nan 0.000 0.505 291 Q N -0.383 119.555 119.800 0.231 0.000 2.050 291 Q HA -0.201 4.129 4.340 -0.015 0.000 0.202 291 Q C 2.547 178.569 176.000 0.035 0.000 0.980 291 Q CA 1.368 57.236 55.803 0.109 0.000 0.840 291 Q CB -0.459 28.349 28.738 0.116 0.000 0.898 291 Q HN 0.600 nan 8.270 nan 0.000 0.424 292 A N 1.108 123.954 122.820 0.043 0.000 1.908 292 A HA -0.155 4.156 4.320 -0.015 0.000 0.218 292 A C 1.993 179.575 177.584 -0.003 0.000 1.181 292 A CA 1.252 53.303 52.037 0.022 0.000 0.627 292 A CB -0.567 18.452 19.000 0.031 0.000 0.818 292 A HN 0.302 nan 8.150 nan 0.000 0.445 293 L N -1.601 119.609 121.223 -0.021 0.000 2.509 293 L HA 0.209 4.540 4.340 -0.015 0.000 0.222 293 L C 1.549 178.371 176.870 -0.081 0.000 1.123 293 L CA 0.486 55.299 54.840 -0.045 0.000 0.856 293 L CB -0.265 41.764 42.059 -0.050 0.000 0.985 293 L HN 0.594 nan 8.230 nan 0.000 0.456 294 G N -0.137 108.598 108.800 -0.108 0.000 2.149 294 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.235 294 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.235 294 G C 0.248 175.018 174.900 -0.216 0.000 1.018 294 G CA -0.132 44.895 45.100 -0.122 0.000 0.728 294 G HN 0.293 nan 8.290 nan 0.000 0.508 295 C N 0.192 119.243 119.300 -0.414 0.000 2.727 295 C HA 0.704 5.155 4.460 -0.015 0.000 0.401 295 C C 1.136 175.745 174.990 -0.636 0.000 1.294 295 C CA 0.703 59.324 59.018 -0.662 0.000 2.134 295 C CB 0.573 27.566 27.740 -1.245 0.000 2.724 295 C HN 1.596 nan 8.230 nan 0.000 0.677 296 A N 0.822 123.417 122.820 -0.375 0.000 2.587 296 A HA 0.786 5.096 4.320 -0.015 0.000 0.293 296 A C 0.453 178.050 177.584 0.022 0.000 1.087 296 A CA 0.430 52.399 52.037 -0.112 0.000 0.692 296 A CB 0.693 19.624 19.000 -0.114 0.000 1.291 296 A HN 2.307 nan 8.150 nan 0.000 0.407 297 G N 0.053 108.908 108.800 0.091 0.000 5.306 297 G HA2 -0.147 3.803 3.960 -0.015 0.000 0.318 297 G HA3 -0.147 3.803 3.960 -0.015 0.000 0.318 297 G C 0.351 175.354 174.900 0.171 0.000 1.413 297 G CA 1.482 46.607 45.100 0.042 0.000 0.981 297 G HN 2.255 nan 8.290 nan 0.000 0.788 298 M N -0.986 118.737 119.600 0.204 0.000 2.531 298 M HA 0.855 5.326 4.480 -0.015 0.000 0.286 298 M C -0.702 175.774 176.300 0.293 0.000 1.232 298 M CA -0.462 54.984 55.300 0.244 0.000 0.877 298 M CB 2.355 34.938 32.600 -0.027 0.000 1.726 298 M HN 2.104 nan 8.290 nan 0.000 0.463 299 A N 1.435 124.476 122.820 0.368 0.000 2.605 299 A HA 0.752 5.063 4.320 -0.015 0.000 0.294 299 A C -1.772 175.985 177.584 0.288 0.000 1.062 299 A CA -0.849 51.337 52.037 0.249 0.000 0.682 299 A CB 2.043 21.269 19.000 0.378 0.000 1.278 299 A HN 0.953 nan 8.150 nan 0.000 0.410 300 R N 1.295 121.903 120.500 0.180 0.000 2.312 300 R HA 0.622 4.953 4.340 -0.015 0.000 0.311 300 R C -1.483 174.874 176.300 0.095 0.000 1.004 300 R CA -0.271 55.944 56.100 0.191 0.000 0.902 300 R CB 1.112 31.519 30.300 0.179 0.000 1.073 300 R HN 0.514 nan 8.270 nan 0.000 0.457 301 V N 4.726 124.676 119.914 0.060 0.000 2.370 301 V HA 0.243 4.354 4.120 -0.015 0.000 0.283 301 V C -0.660 175.406 176.094 -0.047 0.000 1.023 301 V CA -0.772 61.538 62.300 0.015 0.000 0.857 301 V CB 1.637 33.480 31.823 0.032 0.000 0.985 301 V HN 0.760 nan 8.190 nan 0.000 0.443 302 D N 3.662 124.009 120.400 -0.088 0.000 2.217 302 D HA 0.616 5.246 4.640 -0.015 0.000 0.243 302 D C -0.168 175.993 176.300 -0.231 0.000 1.054 302 D CA -0.063 53.836 54.000 -0.169 0.000 0.838 302 D CB 2.366 43.045 40.800 -0.201 0.000 1.162 302 D HN 0.497 nan 8.370 nan 0.000 0.472 303 V N -1.510 118.249 119.914 -0.258 0.000 3.074 303 V HA 0.711 4.822 4.120 -0.015 0.000 0.314 303 V C -1.050 174.821 176.094 -0.371 0.000 1.117 303 V CA -0.970 61.179 62.300 -0.252 0.000 1.014 303 V CB 1.669 33.440 31.823 -0.085 0.000 1.057 303 V HN 0.224 nan 8.190 nan 0.000 0.438 304 F N 2.186 122.117 119.950 -0.031 0.000 2.436 304 F HA 0.745 5.263 4.527 -0.015 0.000 0.340 304 F C -0.223 175.566 175.800 -0.019 0.000 1.113 304 F CA -0.741 57.241 58.000 -0.029 0.000 1.022 304 F CB 1.785 40.766 39.000 -0.031 0.000 1.128 304 F HN 0.506 nan 8.300 nan 0.000 0.466 305 L N 4.539 125.861 121.223 0.165 0.000 2.280 305 L HA 0.564 4.895 4.340 -0.015 0.000 0.287 305 L C -0.603 176.320 176.870 0.089 0.000 1.023 305 L CA -0.318 54.578 54.840 0.093 0.000 0.819 305 L CB 0.177 42.264 42.059 0.048 0.000 1.212 305 L HN 0.717 nan 8.230 nan 0.000 0.420 306 C N 2.814 122.155 119.300 0.068 0.000 2.411 306 C HA 0.572 5.023 4.460 -0.015 0.000 0.358 306 C C 2.223 177.229 174.990 0.027 0.000 1.349 306 C CA 0.068 59.110 59.018 0.040 0.000 2.326 306 C CB 0.860 28.614 27.740 0.024 0.000 2.166 306 C HN 1.058 nan 8.230 nan 0.000 0.609 307 A N 0.083 122.912 122.820 0.016 0.000 1.909 307 A HA -0.241 4.070 4.320 -0.015 0.000 0.221 307 A C 1.645 179.236 177.584 0.012 0.000 1.223 307 A CA 3.047 55.092 52.037 0.013 0.000 0.658 307 A CB -0.410 18.594 19.000 0.008 0.000 0.831 307 A HN 1.034 nan 8.150 nan 0.000 0.462 308 D N -5.431 114.976 120.400 0.012 0.000 2.082 308 D HA -0.083 4.548 4.640 -0.015 0.000 0.804 308 D C 0.866 177.174 176.300 0.012 0.000 0.317 308 D CA 0.725 54.732 54.000 0.011 0.000 1.296 308 D CB -1.075 39.732 40.800 0.013 0.000 1.150 308 D HN 0.476 nan 8.370 nan 0.000 0.349 309 G N 3.045 111.854 108.800 0.014 0.000 4.403 309 G HA2 0.411 4.362 3.960 -0.015 0.000 0.297 309 G HA3 0.411 4.362 3.960 -0.015 0.000 0.297 309 G C 0.393 175.306 174.900 0.023 0.000 1.325 309 G CA -0.401 44.710 45.100 0.018 0.000 1.378 309 G HN 0.224 nan 8.290 nan 0.000 0.595 310 R N 0.295 120.811 120.500 0.025 0.000 2.643 310 R HA 0.369 4.700 4.340 -0.015 0.000 0.270 310 R C -0.865 175.463 176.300 0.046 0.000 1.061 310 R CA -0.187 55.932 56.100 0.032 0.000 1.107 310 R CB 0.855 31.172 30.300 0.029 0.000 0.999 310 R HN 0.129 nan 8.270 nan 0.000 0.460 311 I N 3.254 123.853 120.570 0.049 0.000 2.355 311 I HA 0.196 4.357 4.170 -0.015 0.000 0.288 311 I C -0.445 175.720 176.117 0.079 0.000 0.999 311 I CA -1.025 60.312 61.300 0.061 0.000 1.163 311 I CB 1.916 39.938 38.000 0.037 0.000 1.316 311 I HN 0.489 nan 8.210 nan 0.000 0.454 312 V N 7.936 127.929 119.914 0.131 0.000 2.459 312 V HA 0.533 4.643 4.120 -0.015 0.000 0.295 312 V C -0.083 176.102 176.094 0.151 0.000 1.029 312 V CA -0.531 61.864 62.300 0.158 0.000 0.874 312 V CB 1.623 33.545 31.823 0.164 0.000 0.985 312 V HN 0.549 nan 8.190 nan 0.000 0.438 313 I N 6.438 127.059 120.570 0.086 0.000 2.517 313 I HA 0.208 4.368 4.170 -0.015 0.000 0.285 313 I C 1.291 177.416 176.117 0.013 0.000 1.106 313 I CA 0.134 61.446 61.300 0.020 0.000 1.402 313 I CB 0.722 38.731 38.000 0.014 0.000 1.399 313 I HN 0.832 nan 8.210 nan 0.000 0.535 314 N N 5.226 123.851 118.700 -0.125 0.000 2.333 314 N HA -0.001 4.730 4.740 -0.015 0.000 0.183 314 N C 0.095 175.534 175.510 -0.120 0.000 1.030 314 N CA 0.908 53.851 53.050 -0.179 0.000 0.867 314 N CB 0.485 38.597 38.487 -0.626 0.000 1.027 314 N HN 0.731 nan 8.380 nan 0.000 0.435 315 E N -0.683 119.442 120.200 -0.125 0.000 2.372 315 E HA 0.398 4.739 4.350 -0.015 0.000 0.279 315 E C -1.855 174.716 176.600 -0.048 0.000 0.946 315 E CA -0.704 55.648 56.400 -0.079 0.000 0.769 315 E CB 1.834 31.484 29.700 -0.083 0.000 1.230 315 E HN -0.154 nan 8.360 nan 0.000 0.442 316 V N 3.842 123.743 119.914 -0.021 0.000 2.334 316 V HA 0.382 4.493 4.120 -0.015 0.000 0.281 316 V C -0.471 175.630 176.094 0.013 0.000 1.016 316 V CA -0.904 61.404 62.300 0.013 0.000 0.832 316 V CB 1.169 33.009 31.823 0.028 0.000 0.999 316 V HN 0.591 nan 8.190 nan 0.000 0.439 317 N N 3.110 121.826 118.700 0.027 0.000 2.446 317 N HA 0.250 4.981 4.740 -0.015 0.000 0.265 317 N C 0.867 176.390 175.510 0.023 0.000 0.975 317 N CA -0.066 52.996 53.050 0.020 0.000 0.928 317 N CB 2.092 40.592 38.487 0.021 0.000 1.160 317 N HN 0.697 nan 8.380 nan 0.000 0.495 318 T N 0.614 115.173 114.554 0.008 0.000 3.081 318 T HA 0.132 4.473 4.350 -0.015 0.000 0.250 318 T C 0.522 175.215 174.700 -0.012 0.000 1.100 318 T CA 0.035 62.134 62.100 -0.002 0.000 1.038 318 T CB -0.024 68.831 68.868 -0.021 0.000 0.962 318 T HN 0.269 nan 8.240 nan 0.000 0.516 319 L N 3.651 124.869 121.223 -0.009 0.000 2.502 319 L HA 0.526 4.856 4.340 -0.015 0.000 0.247 319 L C -2.733 174.163 176.870 0.043 0.000 1.180 319 L CA -2.580 52.253 54.840 -0.011 0.000 0.956 319 L CB 1.113 43.105 42.059 -0.112 0.000 1.282 319 L HN -0.128 nan 8.230 nan 0.000 0.470 320 P HA 0.243 nan 4.420 nan 0.000 0.274 320 P C 0.172 177.492 177.300 0.035 0.000 1.246 320 P CA -0.191 62.874 63.100 -0.059 0.000 0.795 320 P CB 0.702 32.200 31.700 -0.337 0.000 1.006 321 G N -0.261 108.572 108.800 0.055 0.000 2.544 321 G HA2 0.257 4.208 3.960 -0.015 0.000 0.242 321 G HA3 0.257 4.208 3.960 -0.015 0.000 0.242 321 G C -0.630 174.260 174.900 -0.018 0.000 1.247 321 G CA -0.352 44.819 45.100 0.117 0.000 0.840 321 G HN 0.414 nan 8.290 nan 0.000 0.578 322 F N 0.236 120.317 119.950 0.219 0.000 2.791 322 F HA 0.204 4.721 4.527 -0.016 0.000 0.316 322 F C 1.679 177.643 175.800 0.273 0.000 1.134 322 F CA -0.287 57.887 58.000 0.291 0.000 1.222 322 F CB 0.663 39.792 39.000 0.215 0.000 1.034 322 F HN 0.580 nan 8.300 nan 0.000 0.516 323 T N -2.457 112.244 114.554 0.246 0.000 2.788 323 T HA 0.163 4.504 4.350 -0.015 0.000 0.287 323 T C 1.657 176.365 174.700 0.014 0.000 1.007 323 T CA -0.633 61.533 62.100 0.109 0.000 1.005 323 T CB 1.022 69.921 68.868 0.051 0.000 1.012 323 T HN 0.044 nan 8.240 nan 0.000 0.530 324 R N 0.671 121.090 120.500 -0.134 0.000 2.159 324 R HA -0.035 4.296 4.340 -0.015 0.000 0.237 324 R C 2.020 178.273 176.300 -0.078 0.000 1.131 324 R CA 1.483 57.463 56.100 -0.199 0.000 0.982 324 R CB -1.026 29.150 30.300 -0.206 0.000 0.868 324 R HN 0.903 nan 8.270 nan 0.000 0.453 325 I N -2.078 118.470 120.570 -0.038 0.000 3.883 325 I HA 0.170 4.331 4.170 -0.015 0.000 0.326 325 I C 0.016 176.133 176.117 -0.001 0.000 1.283 325 I CA -0.146 61.142 61.300 -0.020 0.000 1.161 325 I CB 0.333 38.322 38.000 -0.019 0.000 1.012 325 I HN -0.272 nan 8.210 nan 0.000 0.421 326 S N 0.938 116.650 115.700 0.020 0.000 2.585 326 S HA 0.189 4.649 4.470 -0.015 0.000 0.273 326 S C 1.358 175.971 174.600 0.022 0.000 1.339 326 S CA -0.574 57.643 58.200 0.028 0.000 1.028 326 S CB 2.222 65.451 63.200 0.048 0.000 0.906 326 S HN 0.184 nan 8.310 nan 0.000 0.528 327 V N 2.049 121.971 119.914 0.013 0.000 2.295 327 V HA -0.200 3.910 4.120 -0.015 0.000 0.246 327 V C 1.743 177.828 176.094 -0.015 0.000 1.049 327 V CA 1.898 64.192 62.300 -0.010 0.000 1.024 327 V CB -0.922 30.890 31.823 -0.017 0.000 0.648 327 V HN 0.935 nan 8.190 nan 0.000 0.447 328 Y N 1.967 122.209 120.300 -0.096 0.000 2.097 328 Y HA -0.175 4.365 4.550 -0.017 0.000 0.282 328 Y C 0.013 175.907 175.900 -0.010 0.000 1.152 328 Y CA 2.346 60.386 58.100 -0.100 0.000 1.136 328 Y CB -1.515 36.851 38.460 -0.157 0.000 0.975 328 Y HN 0.326 nan 8.280 nan 0.000 0.498 329 P HA -0.139 nan 4.420 nan 0.000 0.219 329 P C 1.280 178.654 177.300 0.122 0.000 1.150 329 P CA 1.745 64.968 63.100 0.205 0.000 0.814 329 P CB 0.006 31.950 31.700 0.406 0.000 0.787 330 K N -0.287 120.137 120.400 0.040 0.000 2.097 330 K HA -0.064 4.247 4.320 -0.015 0.000 0.206 330 K C 2.064 178.617 176.600 -0.078 0.000 1.049 330 K CA 1.118 57.403 56.287 -0.004 0.000 0.933 330 K CB -1.065 31.423 32.500 -0.020 0.000 0.717 330 K HN 0.270 nan 8.250 nan 0.000 0.442 331 L N -1.322 119.784 121.223 -0.195 0.000 2.046 331 L HA -0.166 4.164 4.340 -0.015 0.000 0.208 331 L C 2.389 179.002 176.870 -0.428 0.000 1.077 331 L CA 1.390 56.015 54.840 -0.358 0.000 0.747 331 L CB -0.492 41.250 42.059 -0.529 0.000 0.896 331 L HN 0.251 nan 8.230 nan 0.000 0.432 332 W N 0.079 121.259 121.300 -0.200 0.000 2.381 332 W HA -0.189 4.463 4.660 -0.013 0.000 0.301 332 W C 2.836 179.320 176.519 -0.057 0.000 1.205 332 W CA 0.866 58.125 57.345 -0.142 0.000 1.285 332 W CB -0.174 29.189 29.460 -0.162 0.000 1.133 332 W HN 0.200 nan 8.180 nan 0.000 0.521 333 Q N 0.664 120.566 119.800 0.169 0.000 2.096 333 Q HA -0.227 4.104 4.340 -0.015 0.000 0.204 333 Q C 2.173 178.214 176.000 0.068 0.000 0.982 333 Q CA 2.025 57.904 55.803 0.126 0.000 0.850 333 Q CB -0.414 28.388 28.738 0.107 0.000 0.901 333 Q HN 0.236 nan 8.270 nan 0.000 0.422 334 A N -0.312 122.514 122.820 0.009 0.000 2.168 334 A HA -0.008 4.303 4.320 -0.015 0.000 0.215 334 A C 1.794 179.365 177.584 -0.022 0.000 1.152 334 A CA 1.116 53.140 52.037 -0.022 0.000 0.716 334 A CB 0.037 18.998 19.000 -0.064 0.000 0.794 334 A HN 0.342 nan 8.150 nan 0.000 0.465 335 S N -1.643 114.061 115.700 0.007 0.000 2.540 335 S HA 0.394 4.855 4.470 -0.015 0.000 0.218 335 S C 1.279 175.951 174.600 0.120 0.000 0.977 335 S CA 0.576 58.804 58.200 0.047 0.000 0.918 335 S CB 0.340 63.572 63.200 0.052 0.000 0.806 335 S HN 1.498 nan 8.310 nan 0.000 0.496 336 G N 1.279 110.145 108.800 0.110 0.000 2.141 336 G HA2 -0.209 3.742 3.960 -0.015 0.000 0.231 336 G HA3 -0.209 3.742 3.960 -0.015 0.000 0.231 336 G C -0.256 174.712 174.900 0.115 0.000 0.984 336 G CA -0.059 45.098 45.100 0.095 0.000 0.660 336 G HN 0.433 nan 8.290 nan 0.000 0.525 337 L N 3.049 124.378 121.223 0.176 0.000 2.276 337 L HA 0.509 4.840 4.340 -0.015 0.000 0.286 337 L C 0.423 177.389 176.870 0.160 0.000 1.024 337 L CA -1.382 53.542 54.840 0.140 0.000 0.826 337 L CB 0.629 42.744 42.059 0.094 0.000 1.211 337 L HN 0.295 nan 8.230 nan 0.000 0.422 338 D N 2.274 122.749 120.400 0.125 0.000 2.382 338 D HA -0.124 4.507 4.640 -0.015 0.000 0.240 338 D C 0.816 177.237 176.300 0.202 0.000 1.146 338 D CA -0.216 53.876 54.000 0.154 0.000 0.897 338 D CB 0.703 41.574 40.800 0.118 0.000 1.197 338 D HN 0.595 nan 8.370 nan 0.000 0.432 339 Y N 1.039 121.407 120.300 0.113 0.000 2.114 339 Y HA -0.272 4.270 4.550 -0.013 0.000 0.282 339 Y C 2.731 178.710 175.900 0.131 0.000 1.165 339 Y CA 2.014 60.200 58.100 0.144 0.000 1.148 339 Y CB -0.074 38.463 38.460 0.128 0.000 0.972 339 Y HN 0.396 nan 8.280 nan 0.000 0.504 340 R N -0.226 120.389 120.500 0.191 0.000 2.073 340 R HA -0.143 4.188 4.340 -0.015 0.000 0.234 340 R C 2.465 178.797 176.300 0.055 0.000 1.134 340 R CA 1.387 57.553 56.100 0.110 0.000 0.952 340 R CB -0.979 29.399 30.300 0.131 0.000 0.850 340 R HN 0.537 nan 8.270 nan 0.000 0.433 341 G N 1.542 110.379 108.800 0.062 0.000 2.446 341 G HA2 -0.289 3.662 3.960 -0.015 0.000 0.217 341 G HA3 -0.289 3.662 3.960 -0.015 0.000 0.217 341 G C 1.365 176.258 174.900 -0.012 0.000 1.168 341 G CA 0.803 45.923 45.100 0.032 0.000 0.771 341 G HN 0.327 nan 8.290 nan 0.000 0.551 342 L N 0.915 122.125 121.223 -0.022 0.000 1.970 342 L HA -0.018 4.313 4.340 -0.015 0.000 0.212 342 L C 2.741 179.594 176.870 -0.028 0.000 1.071 342 L CA 1.578 56.387 54.840 -0.051 0.000 0.751 342 L CB -0.606 41.475 42.059 0.037 0.000 0.889 342 L HN 0.291 nan 8.230 nan 0.000 0.432 343 I N -0.744 119.782 120.570 -0.074 0.000 2.151 343 I HA -0.381 3.780 4.170 -0.015 0.000 0.243 343 I C 2.295 178.382 176.117 -0.051 0.000 1.080 343 I CA 1.970 63.235 61.300 -0.060 0.000 1.339 343 I CB -0.856 37.029 38.000 -0.191 0.000 1.039 343 I HN 0.351 nan 8.210 nan 0.000 0.409 344 T N -0.055 114.506 114.554 0.012 0.000 2.708 344 T HA -0.220 4.121 4.350 -0.015 0.000 0.266 344 T C 2.027 176.743 174.700 0.028 0.000 1.037 344 T CA 1.481 63.646 62.100 0.109 0.000 1.146 344 T CB -0.241 68.757 68.868 0.216 0.000 0.865 344 T HN 0.153 nan 8.240 nan 0.000 0.435 345 R N 1.072 121.558 120.500 -0.023 0.000 2.081 345 R HA 0.112 4.443 4.340 -0.015 0.000 0.235 345 R C 2.222 178.462 176.300 -0.100 0.000 1.131 345 R CA 1.276 57.337 56.100 -0.065 0.000 0.960 345 R CB -1.101 29.128 30.300 -0.118 0.000 0.856 345 R HN 0.401 nan 8.270 nan 0.000 0.436 346 L N -0.308 120.842 121.223 -0.122 0.000 2.042 346 L HA -0.172 4.159 4.340 -0.015 0.000 0.210 346 L C 2.313 179.026 176.870 -0.262 0.000 1.076 346 L CA 1.477 56.194 54.840 -0.205 0.000 0.749 346 L CB -0.373 41.515 42.059 -0.286 0.000 0.893 346 L HN 0.185 nan 8.230 nan 0.000 0.432 347 I N -0.510 119.914 120.570 -0.243 0.000 2.226 347 I HA -0.275 3.886 4.170 -0.015 0.000 0.245 347 I C 2.421 178.466 176.117 -0.118 0.000 1.100 347 I CA 1.275 62.434 61.300 -0.236 0.000 1.374 347 I CB -0.308 37.475 38.000 -0.361 0.000 1.057 347 I HN 0.260 nan 8.210 nan 0.000 0.413 348 E N 0.776 120.946 120.200 -0.049 0.000 2.085 348 E HA -0.237 4.104 4.350 -0.015 0.000 0.194 348 E C 2.289 178.851 176.600 -0.063 0.000 0.994 348 E CA 1.256 57.643 56.400 -0.022 0.000 0.801 348 E CB -0.214 29.485 29.700 -0.000 0.000 0.743 348 E HN 0.481 nan 8.360 nan 0.000 0.453 349 L N 0.435 121.599 121.223 -0.098 0.000 2.141 349 L HA -0.154 4.177 4.340 -0.015 0.000 0.209 349 L C 2.530 179.319 176.870 -0.136 0.000 1.094 349 L CA 0.850 55.625 54.840 -0.108 0.000 0.763 349 L CB -0.379 41.612 42.059 -0.114 0.000 0.908 349 L HN 0.148 nan 8.230 nan 0.000 0.437 350 A N 0.107 122.822 122.820 -0.175 0.000 1.898 350 A HA -0.121 4.189 4.320 -0.015 0.000 0.216 350 A C 2.232 179.729 177.584 -0.145 0.000 1.181 350 A CA 1.242 53.144 52.037 -0.224 0.000 0.620 350 A CB -0.575 18.272 19.000 -0.255 0.000 0.819 350 A HN 0.338 nan 8.150 nan 0.000 0.442 351 L N -0.646 120.522 121.223 -0.092 0.000 2.056 351 L HA -0.187 4.143 4.340 -0.015 0.000 0.207 351 L C 2.590 179.464 176.870 0.006 0.000 1.078 351 L CA 1.521 56.344 54.840 -0.028 0.000 0.749 351 L CB -0.647 41.404 42.059 -0.013 0.000 0.901 351 L HN 0.457 nan 8.230 nan 0.000 0.433 352 E N -0.007 120.177 120.200 -0.027 0.000 2.058 352 E HA -0.286 4.055 4.350 -0.015 0.000 0.194 352 E C 2.285 178.862 176.600 -0.039 0.000 0.997 352 E CA 1.272 57.655 56.400 -0.028 0.000 0.801 352 E CB -0.168 29.506 29.700 -0.042 0.000 0.746 352 E HN 0.335 nan 8.360 nan 0.000 0.450 353 R N 0.345 120.804 120.500 -0.069 0.000 2.081 353 R HA -0.191 4.140 4.340 -0.015 0.000 0.235 353 R C 2.571 178.826 176.300 -0.075 0.000 1.131 353 R CA 1.552 57.596 56.100 -0.094 0.000 0.960 353 R CB -0.290 29.914 30.300 -0.160 0.000 0.856 353 R HN 0.331 nan 8.270 nan 0.000 0.436 354 H N 0.159 119.146 119.070 -0.139 0.000 2.321 354 H HA -0.118 4.432 4.556 -0.010 0.000 0.300 354 H C 1.861 177.151 175.328 -0.064 0.000 1.087 354 H CA 2.265 58.248 56.048 -0.108 0.000 1.319 354 H CB -0.171 29.534 29.762 -0.095 0.000 1.379 354 H HN 0.434 nan 8.280 nan 0.000 0.501 355 T N -1.010 113.536 114.554 -0.013 0.000 2.746 355 T HA -0.143 4.198 4.350 -0.015 0.000 0.267 355 T C 1.611 176.251 174.700 -0.101 0.000 1.039 355 T CA 1.558 63.628 62.100 -0.051 0.000 1.142 355 T CB -0.349 68.534 68.868 0.024 0.000 0.866 355 T HN 0.216 nan 8.240 nan 0.000 0.444 356 D N 1.580 121.931 120.400 -0.082 0.000 2.123 356 D HA -0.062 4.569 4.640 -0.015 0.000 0.196 356 D C 1.929 178.170 176.300 -0.098 0.000 0.992 356 D CA 1.387 55.342 54.000 -0.076 0.000 0.833 356 D CB -0.812 39.952 40.800 -0.061 0.000 0.954 356 D HN 0.453 nan 8.370 nan 0.000 0.455 357 D N -0.070 120.250 120.400 -0.132 0.000 2.149 357 D HA -0.171 4.459 4.640 -0.015 0.000 0.194 357 D C 1.923 178.131 176.300 -0.153 0.000 1.001 357 D CA 1.067 54.981 54.000 -0.143 0.000 0.849 357 D CB -0.006 40.686 40.800 -0.181 0.000 0.939 357 D HN 0.023 nan 8.370 nan 0.000 0.449 358 Q N -0.533 119.142 119.800 -0.208 0.000 2.224 358 Q HA 0.061 4.392 4.340 -0.015 0.000 0.203 358 Q C 1.865 177.808 176.000 -0.095 0.000 0.970 358 Q CA 0.599 56.298 55.803 -0.174 0.000 0.865 358 Q CB 0.057 28.673 28.738 -0.202 0.000 0.922 358 Q HN 0.368 nan 8.270 nan 0.000 0.445 359 L N -0.646 120.530 121.223 -0.079 0.000 2.270 359 L HA 0.053 4.384 4.340 -0.015 0.000 0.210 359 L C 0.472 177.315 176.870 -0.045 0.000 1.104 359 L CA -0.017 54.792 54.840 -0.052 0.000 0.804 359 L CB -0.145 41.890 42.059 -0.040 0.000 0.937 359 L HN 0.124 nan 8.230 nan 0.000 0.450 360 L N 0.000 121.192 121.223 -0.052 0.000 2.949 360 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 360 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 360 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502