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 3hf9_1_E DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.128 62.100 0.046 0.000 1.349 2 T CB 0.000 68.905 68.868 0.061 0.000 0.612 3 I N 2.492 123.091 120.570 0.049 0.000 2.493 3 I HA 0.788 4.958 4.170 -0.000 0.000 0.298 3 I C -0.154 176.003 176.117 0.067 0.000 0.998 3 I CA -1.098 60.235 61.300 0.055 0.000 1.137 3 I CB 1.722 39.755 38.000 0.055 0.000 1.310 3 I HN 0.443 nan 8.210 nan 0.000 0.445 4 V N 3.751 123.710 119.914 0.075 0.000 2.925 4 V HA 0.911 5.031 4.120 -0.000 0.000 0.311 4 V C -0.683 175.470 176.094 0.099 0.000 1.104 4 V CA -0.491 61.860 62.300 0.085 0.000 0.954 4 V CB 2.309 34.179 31.823 0.079 0.000 1.022 4 V HN 0.969 nan 8.190 nan 0.000 0.427 5 A N 4.838 127.725 122.820 0.113 0.000 2.517 5 A HA 0.940 5.260 4.320 -0.000 0.000 0.297 5 A C -1.694 175.976 177.584 0.144 0.000 1.050 5 A CA -0.452 51.661 52.037 0.128 0.000 0.694 5 A CB 1.693 20.766 19.000 0.122 0.000 1.277 5 A HN 1.527 nan 8.150 nan 0.000 0.400 6 L N -1.113 120.213 121.223 0.172 0.000 2.466 6 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 6 L C -0.775 176.241 176.870 0.243 0.000 0.973 6 L CA -0.822 54.138 54.840 0.201 0.000 0.826 6 L CB 1.544 43.747 42.059 0.240 0.000 1.372 6 L HN 0.493 nan 8.230 nan 0.000 0.409 7 K N 1.827 122.364 120.400 0.229 0.000 2.205 7 K HA 0.552 4.872 4.320 -0.000 0.000 0.279 7 K C -1.226 175.554 176.600 0.300 0.000 1.027 7 K CA -0.386 56.001 56.287 0.168 0.000 0.932 7 K CB 0.917 33.474 32.500 0.096 0.000 1.032 7 K HN 0.706 nan 8.250 nan 0.000 0.466 8 Y N -0.040 120.363 120.300 0.173 0.000 2.659 8 Y HA 0.581 5.131 4.550 -0.000 0.000 0.333 8 Y C -2.816 173.141 175.900 0.095 0.000 1.064 8 Y CA -3.788 54.385 58.100 0.123 0.000 1.141 8 Y CB 0.054 38.572 38.460 0.096 0.000 1.316 8 Y HN 0.372 nan 8.280 nan 0.000 0.509 9 P HA 0.247 nan 4.420 nan 0.000 0.269 9 P C 0.528 177.901 177.300 0.121 0.000 1.252 9 P CA 1.459 64.629 63.100 0.117 0.000 0.780 9 P CB 0.621 32.402 31.700 0.134 0.000 0.829 10 G N 2.081 110.864 108.800 -0.027 0.000 2.179 10 G HA2 0.041 4.001 3.960 -0.000 0.000 0.220 10 G HA3 0.041 4.001 3.960 -0.000 0.000 0.220 10 G C 0.278 175.160 174.900 -0.031 0.000 0.990 10 G CA -0.293 44.849 45.100 0.069 0.000 0.646 10 G HN 0.929 nan 8.290 nan 0.000 0.517 11 G N -1.920 106.491 108.800 -0.648 0.000 2.490 11 G HA2 0.810 4.770 3.960 -0.000 0.000 0.308 11 G HA3 0.810 4.770 3.960 -0.000 0.000 0.308 11 G C -0.952 173.542 174.900 -0.678 0.000 1.286 11 G CA 0.594 45.328 45.100 -0.609 0.000 0.825 11 G HN 1.690 nan 8.290 nan 0.000 0.479 12 V N -2.666 117.138 119.914 -0.182 0.000 3.007 12 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 12 V C -0.674 175.589 176.094 0.281 0.000 1.120 12 V CA -1.037 61.301 62.300 0.063 0.000 0.980 12 V CB 1.163 33.046 31.823 0.100 0.000 1.033 12 V HN 1.573 nan 8.190 nan 0.000 0.429 13 V N 4.187 124.285 119.914 0.307 0.000 2.823 13 V HA 0.849 4.969 4.120 -0.000 0.000 0.312 13 V C -0.683 175.518 176.094 0.179 0.000 1.072 13 V CA -0.628 61.822 62.300 0.250 0.000 0.937 13 V CB 1.917 33.881 31.823 0.235 0.000 1.013 13 V HN 1.239 nan 8.190 nan 0.000 0.430 14 M N 6.085 125.769 119.600 0.141 0.000 2.386 14 M HA 0.894 5.374 4.480 -0.000 0.000 0.293 14 M C -1.226 175.127 176.300 0.089 0.000 1.120 14 M CA -0.342 55.029 55.300 0.118 0.000 0.909 14 M CB 1.940 34.612 32.600 0.121 0.000 1.661 14 M HN 1.026 nan 8.290 nan 0.000 0.452 15 A N 2.653 125.521 122.820 0.079 0.000 2.556 15 A HA 0.998 5.318 4.320 -0.000 0.000 0.294 15 A C -0.928 176.688 177.584 0.053 0.000 1.091 15 A CA -0.373 51.701 52.037 0.061 0.000 0.704 15 A CB 2.000 21.041 19.000 0.068 0.000 1.300 15 A HN 1.063 nan 8.150 nan 0.000 0.406 16 G N 0.849 109.672 108.800 0.038 0.000 2.746 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.297 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.297 16 G C -1.072 173.845 174.900 0.027 0.000 1.426 16 G CA -0.196 44.922 45.100 0.031 0.000 0.989 16 G HN 0.946 nan 8.290 nan 0.000 0.520 17 D N 0.227 120.644 120.400 0.028 0.000 2.372 17 D HA 0.170 4.810 4.640 -0.000 0.000 0.243 17 D C 0.280 176.586 176.300 0.010 0.000 1.297 17 D CA -0.427 53.586 54.000 0.021 0.000 0.958 17 D CB 1.282 42.090 40.800 0.013 0.000 1.114 17 D HN 0.256 nan 8.370 nan 0.000 0.496 18 R N -0.850 119.651 120.500 0.002 0.000 2.476 18 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 18 R C 0.643 176.940 176.300 -0.005 0.000 0.941 18 R CA -0.469 55.631 56.100 -0.000 0.000 1.088 18 R CB -0.097 30.203 30.300 -0.000 0.000 1.216 18 R HN 0.452 nan 8.270 nan 0.000 0.533 19 R N 1.621 122.115 120.500 -0.009 0.000 2.560 19 R HA 0.250 4.590 4.340 -0.000 0.000 0.270 19 R C -0.493 175.806 176.300 -0.002 0.000 1.074 19 R CA 0.122 56.215 56.100 -0.011 0.000 1.140 19 R CB 0.800 31.088 30.300 -0.020 0.000 1.073 19 R HN 0.078 nan 8.270 nan 0.000 0.527 20 S N 0.448 116.147 115.700 -0.002 0.000 2.543 20 S HA 0.461 4.931 4.470 -0.000 0.000 0.271 20 S C -1.066 173.534 174.600 -0.000 0.000 1.148 20 S CA -0.707 57.494 58.200 0.003 0.000 0.914 20 S CB 1.536 64.742 63.200 0.010 0.000 1.096 20 S HN 0.748 nan 8.310 nan 0.000 0.471 21 T N -0.128 114.426 114.554 -0.000 0.000 2.932 21 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 21 T C -0.633 174.067 174.700 -0.000 0.000 1.039 21 T CA -0.698 61.400 62.100 -0.002 0.000 1.024 21 T CB 1.789 70.654 68.868 -0.004 0.000 1.090 21 T HN 0.725 nan 8.240 nan 0.000 0.496 22 Q N 0.714 120.514 119.800 -0.001 0.000 2.700 22 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 22 Q C 0.810 176.809 176.000 -0.002 0.000 1.033 22 Q CA 0.526 56.329 55.803 -0.000 0.000 0.804 22 Q CB -0.209 28.529 28.738 0.000 0.000 1.164 22 Q HN 1.305 nan 8.270 nan 0.000 0.500 23 G N 2.685 111.484 108.800 -0.001 0.000 2.588 23 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.273 23 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.273 23 G C 0.597 175.495 174.900 -0.003 0.000 1.211 23 G CA 0.262 45.361 45.100 -0.002 0.000 0.958 23 G HN 0.538 nan 8.290 nan 0.000 0.543 24 N N 0.592 119.289 118.700 -0.005 0.000 2.409 24 N HA 0.195 4.935 4.740 -0.000 0.000 0.174 24 N C 1.325 176.829 175.510 -0.009 0.000 1.037 24 N CA 0.494 53.540 53.050 -0.007 0.000 0.898 24 N CB -0.098 38.385 38.487 -0.008 0.000 1.010 24 N HN 0.557 nan 8.380 nan 0.000 0.445 25 M N 0.936 120.531 119.600 -0.007 0.000 2.239 25 M HA 0.131 4.611 4.480 -0.000 0.000 0.348 25 M C 0.021 176.316 176.300 -0.008 0.000 1.239 25 M CA 0.288 55.584 55.300 -0.008 0.000 1.114 25 M CB 1.065 33.662 32.600 -0.005 0.000 1.641 25 M HN -0.114 nan 8.290 nan 0.000 0.453 26 I N 2.428 122.991 120.570 -0.011 0.000 2.337 26 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 26 I C 0.906 177.019 176.117 -0.007 0.000 1.046 26 I CA 0.068 61.361 61.300 -0.011 0.000 1.324 26 I CB 0.989 38.979 38.000 -0.017 0.000 1.409 26 I HN 0.839 nan 8.210 nan 0.000 0.494 27 S N 3.467 119.164 115.700 -0.004 0.000 2.523 27 S HA 0.351 4.821 4.470 -0.000 0.000 0.217 27 S C 0.548 175.150 174.600 0.002 0.000 0.996 27 S CA -0.139 58.061 58.200 -0.000 0.000 0.921 27 S CB 0.623 63.824 63.200 0.002 0.000 0.829 27 S HN 0.718 nan 8.310 nan 0.000 0.495 28 G N 0.401 109.201 108.800 0.000 0.000 2.766 28 G HA2 0.551 4.511 3.960 -0.000 0.000 0.297 28 G HA3 0.551 4.511 3.960 -0.000 0.000 0.297 28 G C -0.285 174.612 174.900 -0.004 0.000 1.431 28 G CA -0.923 44.178 45.100 0.003 0.000 1.042 28 G HN 0.095 nan 8.290 nan 0.000 0.542 29 R N 0.473 120.971 120.500 -0.004 0.000 2.487 29 R HA 0.151 4.491 4.340 -0.000 0.000 0.272 29 R C 0.290 176.586 176.300 -0.008 0.000 0.928 29 R CA 0.326 56.417 56.100 -0.014 0.000 1.077 29 R CB 1.055 31.342 30.300 -0.021 0.000 1.265 29 R HN 0.652 nan 8.270 nan 0.000 0.537 30 D N 0.226 120.629 120.400 0.006 0.000 2.474 30 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 30 D C 0.450 176.763 176.300 0.022 0.000 1.120 30 D CA -0.111 53.898 54.000 0.016 0.000 0.836 30 D CB 0.329 41.142 40.800 0.022 0.000 1.019 30 D HN -0.208 nan 8.370 nan 0.000 0.507 31 V N 2.260 122.186 119.914 0.020 0.000 2.509 31 V HA -0.040 4.080 4.120 -0.000 0.000 0.297 31 V C 0.865 176.964 176.094 0.009 0.000 1.014 31 V CA 0.312 62.629 62.300 0.029 0.000 1.127 31 V CB -0.069 31.770 31.823 0.028 0.000 0.925 31 V HN 0.047 nan 8.190 nan 0.000 0.480 32 R N 4.844 125.347 120.500 0.006 0.000 2.265 32 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 32 R C 0.448 176.667 176.300 -0.135 0.000 1.053 32 R CA -0.379 55.649 56.100 -0.119 0.000 0.931 32 R CB 1.205 31.368 30.300 -0.228 0.000 1.024 32 R HN 0.633 nan 8.270 nan 0.000 0.457 33 K N 0.905 121.213 120.400 -0.153 0.000 2.391 33 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 33 K C -0.011 176.541 176.600 -0.079 0.000 1.087 33 K CA 0.204 56.464 56.287 -0.046 0.000 1.012 33 K CB 1.141 33.644 32.500 0.005 0.000 0.925 33 K HN 0.205 nan 8.250 nan 0.000 0.547 34 V N 2.054 121.831 119.914 -0.229 0.000 2.370 34 V HA 0.329 4.449 4.120 -0.000 0.000 0.283 34 V C -1.079 174.823 176.094 -0.321 0.000 1.023 34 V CA -0.646 61.569 62.300 -0.141 0.000 0.857 34 V CB 0.605 32.397 31.823 -0.052 0.000 0.985 34 V HN 0.061 nan 8.190 nan 0.000 0.443 35 Y N 3.569 123.928 120.300 0.097 0.000 2.545 35 Y HA 0.586 5.136 4.550 -0.000 0.000 0.348 35 Y C 0.147 176.106 175.900 0.100 0.000 1.002 35 Y CA -0.908 57.246 58.100 0.090 0.000 1.039 35 Y CB 2.059 40.574 38.460 0.092 0.000 1.271 35 Y HN 0.432 nan 8.280 nan 0.000 0.467 36 I N 2.081 122.806 120.570 0.257 0.000 2.337 36 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 36 I C 0.960 177.176 176.117 0.165 0.000 1.046 36 I CA 0.104 61.508 61.300 0.174 0.000 1.324 36 I CB 1.167 39.233 38.000 0.111 0.000 1.409 36 I HN 0.850 nan 8.210 nan 0.000 0.494 37 T N 0.258 114.915 114.554 0.172 0.000 3.037 37 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 37 T C 0.182 174.911 174.700 0.047 0.000 1.079 37 T CA 0.101 62.279 62.100 0.131 0.000 1.067 37 T CB 0.153 69.176 68.868 0.259 0.000 0.948 37 T HN 0.634 nan 8.240 nan 0.000 0.496 38 D N -1.158 119.285 120.400 0.073 0.000 2.692 38 D HA 0.267 4.907 4.640 -0.000 0.000 0.290 38 D C -0.376 175.953 176.300 0.049 0.000 1.281 38 D CA -0.502 53.527 54.000 0.049 0.000 0.804 38 D CB 0.857 41.681 40.800 0.039 0.000 1.331 38 D HN -0.252 nan 8.370 nan 0.000 0.432 39 D N -0.443 119.975 120.400 0.030 0.000 2.149 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 39 D C 0.556 176.676 176.300 -0.301 0.000 0.990 39 D CA 1.483 55.408 54.000 -0.125 0.000 0.839 39 D CB -0.036 40.707 40.800 -0.096 0.000 0.948 39 D HN 0.394 nan 8.370 nan 0.000 0.460 40 Y N -0.693 119.672 120.300 0.108 0.000 2.612 40 Y HA 0.222 4.772 4.550 -0.000 0.000 0.250 40 Y C 0.493 176.521 175.900 0.212 0.000 1.175 40 Y CA -0.325 57.868 58.100 0.156 0.000 1.205 40 Y CB 0.616 39.194 38.460 0.196 0.000 1.201 40 Y HN -0.169 nan 8.280 nan 0.000 0.532 41 T N -1.861 112.860 114.554 0.278 0.000 2.864 41 T HA 0.925 5.275 4.350 -0.000 0.000 0.299 41 T C -0.811 174.031 174.700 0.237 0.000 1.166 41 T CA -0.791 61.489 62.100 0.300 0.000 1.007 41 T CB 2.273 71.346 68.868 0.341 0.000 1.219 41 T HN 0.067 nan 8.240 nan 0.000 0.506 42 A N 1.173 124.145 122.820 0.253 0.000 2.589 42 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 42 A C -0.234 177.490 177.584 0.234 0.000 1.062 42 A CA -0.549 51.624 52.037 0.227 0.000 0.686 42 A CB 1.442 20.549 19.000 0.178 0.000 1.282 42 A HN 1.707 nan 8.150 nan 0.000 0.404 43 T N -0.762 113.938 114.554 0.243 0.000 2.863 43 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 43 T C 0.009 174.831 174.700 0.204 0.000 1.009 43 T CA -0.008 62.227 62.100 0.225 0.000 0.989 43 T CB 1.688 70.716 68.868 0.266 0.000 1.004 43 T HN 1.814 nan 8.240 nan 0.000 0.455 44 G N 2.053 110.942 108.800 0.148 0.000 2.513 44 G HA2 0.661 4.621 3.960 -0.000 0.000 0.317 44 G HA3 0.661 4.621 3.960 -0.000 0.000 0.317 44 G C -1.323 173.615 174.900 0.063 0.000 1.277 44 G CA -0.859 44.305 45.100 0.107 0.000 0.955 44 G HN 0.746 nan 8.290 nan 0.000 0.484 45 I N 1.186 121.783 120.570 0.046 0.000 2.465 45 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 45 I C 0.667 176.783 176.117 -0.003 0.000 1.014 45 I CA -0.828 60.456 61.300 -0.027 0.000 1.093 45 I CB 2.314 40.261 38.000 -0.088 0.000 1.267 45 I HN 0.568 nan 8.210 nan 0.000 0.431 46 A N 4.916 127.727 122.820 -0.014 0.000 3.077 46 A HA 0.710 5.030 4.320 -0.000 0.000 0.255 46 A C 0.589 178.169 177.584 -0.006 0.000 1.728 46 A CA 0.322 52.359 52.037 0.001 0.000 1.383 46 A CB -1.242 17.761 19.000 0.005 0.000 1.097 46 A HN 0.872 nan 8.150 nan 0.000 0.634 47 G N -0.623 108.177 108.800 0.000 0.000 3.021 47 G HA2 0.571 4.530 3.960 -0.000 0.000 0.290 47 G HA3 0.571 4.530 3.960 -0.000 0.000 0.290 47 G C 0.125 175.035 174.900 0.017 0.000 1.291 47 G CA 0.214 45.313 45.100 -0.002 0.000 0.834 47 G HN 0.698 nan 8.290 nan 0.000 0.564 48 T N -1.796 112.768 114.554 0.017 0.000 2.795 48 T HA 0.404 4.754 4.350 -0.000 0.000 0.314 48 T C 1.877 176.607 174.700 0.051 0.000 1.069 48 T CA 0.982 63.099 62.100 0.028 0.000 1.071 48 T CB 1.047 69.928 68.868 0.022 0.000 0.988 48 T HN 1.401 nan 8.240 nan 0.000 0.543 49 A N 2.163 125.017 122.820 0.057 0.000 1.917 49 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 49 A C 2.711 180.356 177.584 0.102 0.000 1.182 49 A CA 2.263 54.352 52.037 0.088 0.000 0.633 49 A CB -1.584 17.461 19.000 0.075 0.000 0.819 49 A HN 1.332 nan 8.150 nan 0.000 0.448 50 A N -0.749 122.111 122.820 0.066 0.000 1.873 50 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 50 A C 2.224 179.844 177.584 0.059 0.000 1.186 50 A CA 1.652 53.721 52.037 0.053 0.000 0.616 50 A CB -0.972 18.048 19.000 0.034 0.000 0.823 50 A HN 0.422 nan 8.150 nan 0.000 0.442 51 V N 0.108 120.056 119.914 0.057 0.000 2.332 51 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 51 V C 3.046 179.201 176.094 0.102 0.000 1.055 51 V CA 2.038 64.373 62.300 0.058 0.000 1.038 51 V CB -1.311 30.522 31.823 0.017 0.000 0.651 51 V HN 0.614 nan 8.190 nan 0.000 0.450 52 A N 0.087 122.983 122.820 0.127 0.000 1.902 52 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 52 A C 2.331 180.059 177.584 0.239 0.000 1.181 52 A CA 2.218 54.385 52.037 0.217 0.000 0.623 52 A CB -0.592 18.569 19.000 0.268 0.000 0.818 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 V N -0.633 119.345 119.914 0.106 0.000 2.283 53 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 53 V C 2.315 178.343 176.094 -0.110 0.000 1.039 53 V CA 1.678 63.844 62.300 -0.222 0.000 1.016 53 V CB -1.070 30.627 31.823 -0.209 0.000 0.650 53 V HN 0.406 nan 8.190 nan 0.000 0.449 54 E N -0.084 120.112 120.200 -0.006 0.000 2.160 54 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 54 E C 1.902 178.531 176.600 0.049 0.000 0.991 54 E CA 1.575 57.980 56.400 0.009 0.000 0.810 54 E CB -0.345 29.375 29.700 0.033 0.000 0.742 54 E HN 0.705 nan 8.360 nan 0.000 0.466 55 F N 0.902 120.829 119.950 -0.038 0.000 2.118 55 F HA -0.037 4.490 4.527 -0.000 0.000 0.293 55 F C 2.285 178.088 175.800 0.005 0.000 1.102 55 F CA 1.302 59.286 58.000 -0.026 0.000 1.247 55 F CB -0.272 38.706 39.000 -0.037 0.000 1.017 55 F HN -0.014 nan 8.300 nan 0.000 0.475 56 A N 0.822 123.724 122.820 0.136 0.000 1.892 56 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 56 A C 2.290 179.845 177.584 -0.050 0.000 1.188 56 A CA 2.082 54.157 52.037 0.063 0.000 0.631 56 A CB -1.055 18.021 19.000 0.128 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.447 57 R N -1.003 119.431 120.500 -0.110 0.000 2.112 57 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 57 R C 2.075 178.315 176.300 -0.101 0.000 1.137 57 R CA 2.005 58.039 56.100 -0.110 0.000 0.944 57 R CB -0.520 29.713 30.300 -0.112 0.000 0.857 57 R HN 0.442 nan 8.270 nan 0.000 0.435 58 L N -0.099 121.049 121.223 -0.126 0.000 1.989 58 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 58 L C 2.052 178.836 176.870 -0.143 0.000 1.071 58 L CA 1.891 56.646 54.840 -0.142 0.000 0.749 58 L CB -1.134 40.820 42.059 -0.175 0.000 0.890 58 L HN 0.282 nan 8.230 nan 0.000 0.431 59 Y N 0.389 120.467 120.300 -0.371 0.000 2.165 59 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 59 Y C 2.394 178.192 175.900 -0.171 0.000 1.155 59 Y CA 1.737 59.640 58.100 -0.329 0.000 1.164 59 Y CB -0.763 37.446 38.460 -0.418 0.000 0.978 59 Y HN 0.277 nan 8.280 nan 0.000 0.513 60 A N -1.071 121.658 122.820 -0.152 0.000 1.969 60 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 60 A C 2.291 179.788 177.584 -0.146 0.000 1.169 60 A CA 1.737 53.672 52.037 -0.171 0.000 0.635 60 A CB -1.136 17.826 19.000 -0.064 0.000 0.810 60 A HN 0.306 nan 8.150 nan 0.000 0.445 61 V N -0.228 119.617 119.914 -0.115 0.000 3.041 61 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 61 V C 2.244 178.300 176.094 -0.063 0.000 1.105 61 V CA 1.652 63.910 62.300 -0.070 0.000 1.125 61 V CB -0.402 31.381 31.823 -0.067 0.000 0.730 61 V HN 0.576 nan 8.190 nan 0.000 0.479 62 E N -0.232 119.886 120.200 -0.137 0.000 2.140 62 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 62 E C 2.211 178.750 176.600 -0.102 0.000 0.973 62 E CA 0.506 56.834 56.400 -0.120 0.000 0.829 62 E CB 0.132 29.741 29.700 -0.151 0.000 0.781 62 E HN 0.487 nan 8.360 nan 0.000 0.466 63 L N 0.836 121.902 121.223 -0.261 0.000 2.027 63 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 63 L C 2.594 179.441 176.870 -0.038 0.000 1.074 63 L CA 1.306 56.003 54.840 -0.237 0.000 0.745 63 L CB -0.242 41.580 42.059 -0.395 0.000 0.898 63 L HN 0.136 nan 8.230 nan 0.000 0.433 64 E N -0.797 119.387 120.200 -0.026 0.000 2.046 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.190 64 E C 2.271 178.908 176.600 0.063 0.000 0.982 64 E CA 0.719 57.133 56.400 0.022 0.000 0.800 64 E CB -0.078 29.622 29.700 0.001 0.000 0.756 64 E HN 0.419 nan 8.360 nan 0.000 0.449 65 H N -0.390 118.674 119.070 -0.011 0.000 2.394 65 H HA -0.245 4.311 4.556 0.000 0.000 0.297 65 H C 1.860 177.202 175.328 0.024 0.000 1.113 65 H CA 2.067 58.114 56.048 -0.003 0.000 1.277 65 H CB -0.268 29.488 29.762 -0.010 0.000 1.370 65 H HN 0.387 nan 8.280 nan 0.000 0.506 66 Y N 1.157 121.473 120.300 0.026 0.000 2.220 66 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 66 Y C 2.809 178.669 175.900 -0.067 0.000 1.129 66 Y CA 1.719 59.809 58.100 -0.017 0.000 1.161 66 Y CB -0.181 38.281 38.460 0.002 0.000 0.997 66 Y HN 0.242 nan 8.280 nan 0.000 0.522 67 E N 0.402 120.672 120.200 0.116 0.000 2.051 67 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 67 E C 2.068 178.608 176.600 -0.100 0.000 0.991 67 E CA 1.520 57.940 56.400 0.032 0.000 0.799 67 E CB -0.033 29.710 29.700 0.071 0.000 0.748 67 E HN 0.486 nan 8.360 nan 0.000 0.449 68 K N 0.169 120.501 120.400 -0.114 0.000 2.063 68 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 68 K C 2.296 178.774 176.600 -0.203 0.000 1.048 68 K CA 1.133 57.335 56.287 -0.142 0.000 0.928 68 K CB -0.123 32.291 32.500 -0.143 0.000 0.713 68 K HN 0.215 nan 8.250 nan 0.000 0.442 69 L N 0.755 121.797 121.223 -0.301 0.000 2.093 69 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 69 L C 1.777 178.470 176.870 -0.295 0.000 1.085 69 L CA 1.063 55.719 54.840 -0.308 0.000 0.755 69 L CB -0.094 41.747 42.059 -0.363 0.000 0.904 69 L HN 0.162 nan 8.230 nan 0.000 0.435 70 E N -0.912 119.047 120.200 -0.403 0.000 2.498 70 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 70 E C 1.497 177.977 176.600 -0.200 0.000 1.013 70 E CA 0.742 56.921 56.400 -0.369 0.000 0.927 70 E CB 1.063 30.362 29.700 -0.668 0.000 1.012 70 E HN 0.430 nan 8.360 nan 0.000 0.482 71 G N 1.270 109.981 108.800 -0.148 0.000 2.320 71 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.242 71 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.242 71 G C 0.570 175.460 174.900 -0.017 0.000 1.033 71 G CA 0.596 45.656 45.100 -0.067 0.000 0.620 71 G HN 0.340 nan 8.290 nan 0.000 0.517 72 V N -2.757 117.159 119.914 0.004 0.000 3.074 72 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 72 V C -2.696 173.503 176.094 0.176 0.000 1.117 72 V CA -2.524 59.827 62.300 0.085 0.000 1.014 72 V CB 1.977 33.865 31.823 0.108 0.000 1.057 72 V HN 0.089 nan 8.190 nan 0.000 0.438 73 P HA 0.422 nan 4.420 nan 0.000 0.276 73 P C -0.359 177.005 177.300 0.108 0.000 1.244 73 P CA -0.470 62.723 63.100 0.155 0.000 0.801 73 P CB 0.473 32.220 31.700 0.079 0.000 1.006 74 L N 0.781 121.948 121.223 -0.093 0.000 2.483 74 L HA 0.134 4.474 4.340 -0.000 0.000 0.275 74 L C 1.400 178.165 176.870 -0.175 0.000 1.220 74 L CA -0.002 54.668 54.840 -0.283 0.000 0.833 74 L CB -0.171 41.598 42.059 -0.484 0.000 1.102 74 L HN 0.494 nan 8.230 nan 0.000 0.490 75 T N -1.550 112.909 114.554 -0.158 0.000 2.748 75 T HA -0.019 4.331 4.350 -0.000 0.000 0.304 75 T C 0.935 175.572 174.700 -0.106 0.000 1.041 75 T CA -0.237 61.777 62.100 -0.144 0.000 1.033 75 T CB 0.407 69.232 68.868 -0.071 0.000 0.995 75 T HN 0.432 nan 8.240 nan 0.000 0.536 76 F N 1.657 121.498 119.950 -0.181 0.000 2.091 76 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 76 F C 2.658 178.379 175.800 -0.131 0.000 1.103 76 F CA 1.871 59.794 58.000 -0.129 0.000 1.228 76 F CB -1.107 37.828 39.000 -0.109 0.000 0.984 76 F HN 0.779 nan 8.300 nan 0.000 0.477 77 A N 0.212 122.974 122.820 -0.098 0.000 1.892 77 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 77 A C 2.544 179.949 177.584 -0.299 0.000 1.188 77 A CA 1.976 53.885 52.037 -0.214 0.000 0.631 77 A CB -1.843 17.091 19.000 -0.110 0.000 0.822 77 A HN 0.517 nan 8.150 nan 0.000 0.447 78 G N -0.437 108.218 108.800 -0.242 0.000 2.440 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 78 G C 1.668 176.391 174.900 -0.295 0.000 1.154 78 G CA 1.185 46.128 45.100 -0.263 0.000 0.767 78 G HN 0.605 nan 8.290 nan 0.000 0.552 79 K N -0.092 120.109 120.400 -0.331 0.000 2.032 79 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 79 K C 2.444 178.908 176.600 -0.226 0.000 1.048 79 K CA 1.156 57.278 56.287 -0.275 0.000 0.927 79 K CB -0.266 32.026 32.500 -0.347 0.000 0.712 79 K HN 0.341 nan 8.250 nan 0.000 0.441 80 I N 1.218 121.511 120.570 -0.460 0.000 2.252 80 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 80 I C 2.277 178.180 176.117 -0.356 0.000 1.102 80 I CA 0.894 61.934 61.300 -0.433 0.000 1.385 80 I CB -0.374 37.227 38.000 -0.663 0.000 1.064 80 I HN 0.211 nan 8.210 nan 0.000 0.414 81 N N 1.279 119.748 118.700 -0.385 0.000 2.007 81 N HA -0.225 4.515 4.740 -0.000 0.000 0.197 81 N C 1.935 177.374 175.510 -0.117 0.000 1.050 81 N CA 1.688 54.578 53.050 -0.267 0.000 0.856 81 N CB -0.089 38.269 38.487 -0.216 0.000 1.050 81 N HN 0.049 nan 8.380 nan 0.000 0.423 82 R N 0.649 121.098 120.500 -0.085 0.000 2.117 82 R HA -0.119 4.221 4.340 -0.000 0.000 0.243 82 R C 2.218 178.556 176.300 0.063 0.000 1.143 82 R CA 0.626 56.723 56.100 -0.005 0.000 0.968 82 R CB -1.450 28.842 30.300 -0.014 0.000 0.863 82 R HN 0.420 nan 8.270 nan 0.000 0.444 83 L N 0.303 121.576 121.223 0.084 0.000 1.994 83 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 83 L C 2.269 179.124 176.870 -0.025 0.000 1.071 83 L CA 1.807 56.598 54.840 -0.081 0.000 0.745 83 L CB -0.540 41.406 42.059 -0.188 0.000 0.892 83 L HN 0.208 nan 8.230 nan 0.000 0.431 84 A N 0.101 122.987 122.820 0.110 0.000 1.902 84 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 84 A C 2.088 179.746 177.584 0.124 0.000 1.181 84 A CA 1.747 53.941 52.037 0.262 0.000 0.623 84 A CB -0.736 18.442 19.000 0.297 0.000 0.818 84 A HN 0.484 nan 8.150 nan 0.000 0.443 85 I N -0.892 119.717 120.570 0.065 0.000 2.208 85 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 85 I C 2.728 178.864 176.117 0.032 0.000 1.097 85 I CA 2.056 63.383 61.300 0.046 0.000 1.363 85 I CB -0.232 37.781 38.000 0.021 0.000 1.051 85 I HN 0.529 nan 8.210 nan 0.000 0.413 86 M N 0.224 119.834 119.600 0.017 0.000 2.117 86 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 86 M C 2.240 178.575 176.300 0.057 0.000 1.065 86 M CA 1.751 57.060 55.300 0.015 0.000 1.114 86 M CB 0.018 32.595 32.600 -0.038 0.000 1.361 86 M HN 0.008 nan 8.290 nan 0.000 0.408 87 V N 0.796 120.719 119.914 0.016 0.000 2.261 87 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 87 V C 2.370 178.456 176.094 -0.014 0.000 1.047 87 V CA 2.093 64.358 62.300 -0.059 0.000 1.015 87 V CB -0.799 30.813 31.823 -0.352 0.000 0.642 87 V HN 0.506 nan 8.190 nan 0.000 0.446 88 R N 0.045 120.564 120.500 0.031 0.000 2.127 88 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 88 R C 2.404 178.723 176.300 0.032 0.000 1.134 88 R CA 1.322 57.450 56.100 0.048 0.000 0.975 88 R CB -0.774 29.572 30.300 0.076 0.000 0.865 88 R HN 0.616 nan 8.270 nan 0.000 0.447 89 G N 0.963 109.781 108.800 0.031 0.000 2.422 89 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 89 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 89 G C 1.183 176.097 174.900 0.022 0.000 1.146 89 G CA 0.665 45.780 45.100 0.025 0.000 0.769 89 G HN 0.262 nan 8.290 nan 0.000 0.547 90 N N 0.025 118.741 118.700 0.026 0.000 2.424 90 N HA 0.108 4.848 4.740 -0.000 0.000 0.178 90 N C 1.910 177.422 175.510 0.004 0.000 1.060 90 N CA 0.150 53.213 53.050 0.022 0.000 0.901 90 N CB 0.062 38.573 38.487 0.039 0.000 0.979 90 N HN 0.266 nan 8.380 nan 0.000 0.451 91 L N -0.030 121.193 121.223 0.001 0.000 2.599 91 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 91 L C 1.809 178.682 176.870 0.005 0.000 1.141 91 L CA 0.089 54.928 54.840 -0.002 0.000 0.877 91 L CB -0.059 42.000 42.059 0.000 0.000 1.009 91 L HN 0.099 nan 8.230 nan 0.000 0.447 92 A N 0.063 122.888 122.820 0.009 0.000 1.909 92 A HA 0.366 4.686 4.320 -0.000 0.000 0.209 92 A C 1.597 179.184 177.584 0.006 0.000 1.247 92 A CA 0.570 52.612 52.037 0.008 0.000 0.660 92 A CB -0.364 18.643 19.000 0.011 0.000 0.910 92 A HN 0.248 nan 8.150 nan 0.000 0.465 100 A N 1.616 124.369 122.820 -0.111 0.000 2.506 100 A HA 0.665 4.985 4.320 -0.000 0.000 0.320 100 A C -0.372 177.071 177.584 -0.236 0.000 1.424 100 A CA -0.170 51.772 52.037 -0.159 0.000 1.044 100 A CB 0.142 19.030 19.000 -0.187 0.000 1.140 100 A HN 0.235 nan 8.150 nan 0.000 0.538 101 L N 4.603 125.732 121.223 -0.157 0.000 2.257 101 L HA 0.421 4.761 4.340 -0.000 0.000 0.290 101 L C -2.184 174.608 176.870 -0.129 0.000 1.044 101 L CA -2.092 52.664 54.840 -0.139 0.000 0.810 101 L CB 0.597 42.648 42.059 -0.014 0.000 1.193 101 L HN 0.378 nan 8.230 nan 0.000 0.425 102 P HA 0.308 nan 4.420 nan 0.000 0.274 102 P C -0.740 176.631 177.300 0.118 0.000 1.237 102 P CA -0.520 62.494 63.100 -0.144 0.000 0.793 102 P CB 1.181 32.686 31.700 -0.327 0.000 0.977 103 L N 2.240 123.537 121.223 0.124 0.000 2.376 103 L HA 0.486 4.826 4.340 -0.000 0.000 0.275 103 L C -1.182 175.797 176.870 0.182 0.000 0.987 103 L CA -1.060 53.881 54.840 0.169 0.000 0.828 103 L CB 1.588 43.719 42.059 0.120 0.000 1.249 103 L HN 0.272 nan 8.230 nan 0.000 0.409 104 L N 4.854 126.208 121.223 0.219 0.000 2.322 104 L HA 0.824 5.164 4.340 -0.000 0.000 0.281 104 L C -0.516 176.496 176.870 0.236 0.000 1.014 104 L CA 0.045 55.018 54.840 0.223 0.000 0.815 104 L CB 1.676 43.869 42.059 0.224 0.000 1.247 104 L HN 0.646 nan 8.230 nan 0.000 0.421 105 A N 3.321 126.285 122.820 0.239 0.000 2.342 105 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 105 A C -0.281 177.476 177.584 0.289 0.000 1.125 105 A CA 0.130 52.305 52.037 0.230 0.000 0.785 105 A CB 1.309 20.420 19.000 0.184 0.000 1.221 105 A HN 0.992 nan 8.150 nan 0.000 0.463 106 G N -0.552 108.414 108.800 0.276 0.000 2.660 106 G HA2 0.535 4.495 3.960 -0.000 0.000 0.290 106 G HA3 0.535 4.495 3.960 -0.000 0.000 0.290 106 G C -2.109 172.874 174.900 0.138 0.000 1.432 106 G CA -0.413 44.883 45.100 0.327 0.000 0.807 106 G HN 0.870 nan 8.290 nan 0.000 0.485 107 Y N 0.626 120.970 120.300 0.073 0.000 2.361 107 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 107 Y C -1.095 174.703 175.900 -0.169 0.000 0.965 107 Y CA -0.829 57.254 58.100 -0.028 0.000 1.091 107 Y CB 2.378 40.965 38.460 0.213 0.000 1.182 107 Y HN 0.458 nan 8.280 nan 0.000 0.450 108 D N 6.628 126.693 120.400 -0.557 0.000 2.428 108 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 108 D C 1.221 177.326 176.300 -0.325 0.000 1.123 108 D CA -0.200 53.549 54.000 -0.417 0.000 0.869 108 D CB 0.534 41.052 40.800 -0.470 0.000 1.032 108 D HN 0.651 nan 8.370 nan 0.000 0.506 109 I N 1.320 121.770 120.570 -0.199 0.000 2.315 109 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 109 I C 0.920 177.094 176.117 0.095 0.000 1.117 109 I CA 0.824 62.097 61.300 -0.044 0.000 1.404 109 I CB -0.557 37.349 38.000 -0.158 0.000 1.071 109 I HN 0.266 nan 8.210 nan 0.000 0.419 110 H N 2.093 121.095 119.070 -0.112 0.000 2.563 110 H HA 0.371 4.927 4.556 -0.000 0.000 0.272 110 H C 1.000 176.278 175.328 -0.083 0.000 1.005 110 H CA -0.215 55.791 56.048 -0.071 0.000 1.171 110 H CB -0.649 29.087 29.762 -0.042 0.000 1.351 110 H HN 0.446 nan 8.280 nan 0.000 0.602 111 A N 0.491 123.298 122.820 -0.021 0.000 2.401 111 A HA 0.265 4.585 4.320 -0.000 0.000 0.259 111 A C 1.595 179.142 177.584 -0.062 0.000 1.103 111 A CA 0.207 52.194 52.037 -0.082 0.000 0.789 111 A CB 0.395 19.275 19.000 -0.200 0.000 1.035 111 A HN 0.452 nan 8.150 nan 0.000 0.491 112 S N 1.539 117.211 115.700 -0.047 0.000 2.353 112 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 112 S C 0.634 175.212 174.600 -0.036 0.000 1.035 112 S CA 1.504 59.684 58.200 -0.034 0.000 1.025 112 S CB -0.378 62.806 63.200 -0.027 0.000 0.902 112 S HN 0.800 nan 8.310 nan 0.000 0.440 113 D N 2.505 122.874 120.400 -0.053 0.000 2.412 113 D HA 0.413 5.053 4.640 -0.000 0.000 0.224 113 D C -2.215 174.043 176.300 -0.070 0.000 1.093 113 D CA -2.729 51.243 54.000 -0.046 0.000 0.850 113 D CB 1.572 42.347 40.800 -0.042 0.000 1.046 113 D HN -0.027 nan 8.370 nan 0.000 0.507 114 P HA -0.078 nan 4.420 nan 0.000 0.230 114 P C 1.197 178.510 177.300 0.021 0.000 1.158 114 P CA 0.595 63.704 63.100 0.014 0.000 0.769 114 P CB 0.404 32.167 31.700 0.105 0.000 0.807 115 Q N -0.190 119.609 119.800 -0.001 0.000 2.046 115 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 115 Q C 1.316 177.287 176.000 -0.049 0.000 0.975 115 Q CA 1.663 57.468 55.803 0.003 0.000 0.836 115 Q CB -0.660 28.083 28.738 0.008 0.000 0.896 115 Q HN 0.332 nan 8.270 nan 0.000 0.428 116 S N -0.958 114.690 115.700 -0.087 0.000 2.484 116 S HA 0.565 5.035 4.470 -0.000 0.000 0.242 116 S C 0.780 175.247 174.600 -0.222 0.000 1.158 116 S CA 0.053 58.182 58.200 -0.120 0.000 1.162 116 S CB 0.798 63.952 63.200 -0.077 0.000 0.850 116 S HN 0.241 nan 8.310 nan 0.000 0.477 117 A N 0.933 123.539 122.820 -0.357 0.000 2.238 117 A HA 0.584 4.904 4.320 -0.000 0.000 0.210 117 A C 1.320 178.492 177.584 -0.686 0.000 1.179 117 A CA 0.116 51.763 52.037 -0.651 0.000 0.827 117 A CB -0.613 17.713 19.000 -1.123 0.000 0.856 117 A HN 0.721 nan 8.150 nan 0.000 0.488 118 G N 0.220 108.780 108.800 -0.399 0.000 2.491 118 G HA2 0.430 4.390 3.960 -0.000 0.000 0.238 118 G HA3 0.430 4.390 3.960 -0.000 0.000 0.238 118 G C -0.122 174.628 174.900 -0.250 0.000 1.277 118 G CA -0.292 44.665 45.100 -0.239 0.000 0.851 118 G HN 0.265 nan 8.290 nan 0.000 0.573 119 R N 0.952 121.325 120.500 -0.213 0.000 2.673 119 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 119 R C -0.920 175.395 176.300 0.026 0.000 0.991 119 R CA -0.719 55.270 56.100 -0.185 0.000 0.896 119 R CB 2.267 32.218 30.300 -0.580 0.000 1.201 119 R HN 0.468 nan 8.270 nan 0.000 0.457 120 I N 2.129 122.740 120.570 0.069 0.000 2.499 120 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 120 I C -0.599 175.598 176.117 0.134 0.000 1.048 120 I CA -1.099 60.270 61.300 0.115 0.000 1.062 120 I CB 2.458 40.500 38.000 0.069 0.000 1.238 120 I HN 0.087 nan 8.210 nan 0.000 0.426 121 V N 4.790 124.804 119.914 0.166 0.000 2.531 121 V HA 0.518 4.638 4.120 -0.000 0.000 0.301 121 V C -0.061 176.085 176.094 0.087 0.000 1.034 121 V CA -0.415 61.956 62.300 0.117 0.000 0.865 121 V CB 2.045 33.949 31.823 0.134 0.000 0.995 121 V HN 0.899 nan 8.190 nan 0.000 0.424 122 S N 3.874 119.565 115.700 -0.015 0.000 2.677 122 S HA 0.889 5.359 4.470 -0.000 0.000 0.304 122 S C -1.167 173.362 174.600 -0.118 0.000 1.108 122 S CA -0.665 57.569 58.200 0.056 0.000 0.944 122 S CB 2.037 65.266 63.200 0.047 0.000 1.127 122 S HN 0.276 nan 8.310 nan 0.000 0.511 123 F N 1.209 121.179 119.950 0.033 0.000 2.532 123 F HA 0.466 4.993 4.527 -0.000 0.000 0.321 123 F C 0.252 176.050 175.800 -0.004 0.000 1.089 123 F CA -0.792 57.226 58.000 0.031 0.000 0.926 123 F CB 1.638 40.652 39.000 0.024 0.000 1.168 123 F HN 0.782 nan 8.300 nan 0.000 0.459 124 D N 1.166 121.645 120.400 0.131 0.000 2.451 124 D HA 0.395 5.035 4.640 -0.000 0.000 0.259 124 D C 1.144 177.485 176.300 0.067 0.000 1.201 124 D CA -0.310 53.723 54.000 0.055 0.000 1.028 124 D CB 0.423 41.218 40.800 -0.009 0.000 1.095 124 D HN 0.546 nan 8.370 nan 0.000 0.539 125 A N 0.125 122.962 122.820 0.028 0.000 1.958 125 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 125 A C 2.010 179.610 177.584 0.027 0.000 1.178 125 A CA 2.528 54.576 52.037 0.019 0.000 0.642 125 A CB -1.273 17.729 19.000 0.003 0.000 0.816 125 A HN 0.775 nan 8.150 nan 0.000 0.453 126 A N -2.059 120.780 122.820 0.033 0.000 2.379 126 A HA 0.458 4.778 4.320 -0.000 0.000 0.236 126 A C 1.574 179.202 177.584 0.074 0.000 1.272 126 A CA 0.981 53.040 52.037 0.037 0.000 0.886 126 A CB -0.992 18.020 19.000 0.020 0.000 0.962 126 A HN 1.984 nan 8.150 nan 0.000 0.504 127 G N -1.372 107.502 108.800 0.123 0.000 2.143 127 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.248 127 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.248 127 G C 0.556 175.658 174.900 0.337 0.000 0.991 127 G CA 0.142 45.371 45.100 0.215 0.000 0.689 127 G HN 1.422 nan 8.290 nan 0.000 0.522 128 G N 0.307 109.234 108.800 0.212 0.000 2.322 128 G HA2 0.554 4.514 3.960 -0.000 0.000 0.309 128 G HA3 0.554 4.514 3.960 -0.000 0.000 0.309 128 G C 0.731 175.599 174.900 -0.053 0.000 1.121 128 G CA -0.207 44.947 45.100 0.090 0.000 0.886 128 G HN 0.815 nan 8.290 nan 0.000 0.447 129 W N 1.646 122.779 121.300 -0.279 0.000 2.086 129 W HA 0.521 5.181 4.660 -0.000 0.000 0.355 129 W C -0.532 175.738 176.519 -0.415 0.000 1.313 129 W CA -1.184 55.705 57.345 -0.761 0.000 1.358 129 W CB 0.352 29.368 29.460 -0.740 0.000 1.166 129 W HN 0.479 nan 8.180 nan 0.000 0.630 130 N N 0.900 119.446 118.700 -0.256 0.000 2.493 130 N HA 0.301 5.041 4.740 -0.000 0.000 0.279 130 N C -1.595 173.896 175.510 -0.033 0.000 1.082 130 N CA -0.610 52.293 53.050 -0.244 0.000 0.963 130 N CB 1.791 40.141 38.487 -0.228 0.000 1.627 130 N HN 0.323 nan 8.380 nan 0.000 0.499 131 I N 2.209 122.795 120.570 0.025 0.000 2.395 131 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 131 I C -0.040 176.074 176.117 -0.005 0.000 1.023 131 I CA -0.459 60.892 61.300 0.086 0.000 1.350 131 I CB 1.179 39.279 38.000 0.167 0.000 1.409 131 I HN 0.395 nan 8.210 nan 0.000 0.507 132 E N 6.218 126.413 120.200 -0.009 0.000 2.105 132 E HA 0.155 4.505 4.350 -0.000 0.000 0.285 132 E C -0.007 176.550 176.600 -0.071 0.000 1.055 132 E CA 0.033 56.395 56.400 -0.064 0.000 0.843 132 E CB 0.979 30.636 29.700 -0.071 0.000 1.067 132 E HN 0.519 nan 8.360 nan 0.000 0.398 133 E N 1.580 121.725 120.200 -0.091 0.000 2.498 133 E HA 0.038 4.388 4.350 -0.000 0.000 0.203 133 E C 0.689 177.224 176.600 -0.108 0.000 1.013 133 E CA 0.014 56.368 56.400 -0.076 0.000 0.927 133 E CB 0.514 30.180 29.700 -0.056 0.000 1.012 133 E HN 0.399 nan 8.360 nan 0.000 0.482 134 E N -0.096 119.986 120.200 -0.196 0.000 2.481 134 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 134 E C 1.166 177.529 176.600 -0.395 0.000 1.047 134 E CA 0.516 56.734 56.400 -0.303 0.000 0.867 134 E CB 0.459 29.877 29.700 -0.469 0.000 0.858 134 E HN 0.386 nan 8.360 nan 0.000 0.513 135 G N 0.803 109.431 108.800 -0.286 0.000 2.308 135 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.221 135 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.221 135 G C 0.053 174.780 174.900 -0.288 0.000 1.032 135 G CA 0.463 45.437 45.100 -0.209 0.000 0.623 135 G HN 0.339 nan 8.290 nan 0.000 0.506 136 Y N -1.235 118.857 120.300 -0.346 0.000 2.669 136 Y HA 0.915 5.465 4.550 -0.000 0.000 0.335 136 Y C -0.371 175.459 175.900 -0.117 0.000 1.116 136 Y CA -1.102 56.856 58.100 -0.236 0.000 1.081 136 Y CB 1.298 39.561 38.460 -0.328 0.000 1.297 136 Y HN 0.460 nan 8.280 nan 0.000 0.484 137 Q N 0.978 120.882 119.800 0.174 0.000 2.647 137 Q HA 0.796 5.136 4.340 -0.000 0.000 0.283 137 Q C -2.159 173.915 176.000 0.123 0.000 0.943 137 Q CA -0.196 55.670 55.803 0.105 0.000 0.813 137 Q CB 2.289 31.045 28.738 0.031 0.000 1.477 137 Q HN 1.357 nan 8.270 nan 0.000 0.393 138 A N 0.880 123.755 122.820 0.092 0.000 2.574 138 A HA 0.853 5.173 4.320 -0.000 0.000 0.297 138 A C -1.358 176.259 177.584 0.055 0.000 1.062 138 A CA 0.005 52.089 52.037 0.077 0.000 0.686 138 A CB 1.232 20.279 19.000 0.078 0.000 1.285 138 A HN 1.386 nan 8.150 nan 0.000 0.403 139 V N -1.190 118.755 119.914 0.051 0.000 3.040 139 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 139 V C 0.313 176.427 176.094 0.033 0.000 1.115 139 V CA 0.033 62.355 62.300 0.037 0.000 0.998 139 V CB 0.972 32.820 31.823 0.041 0.000 1.042 139 V HN 2.962 nan 8.190 nan 0.000 0.433 140 G N 1.915 110.729 108.800 0.022 0.000 2.592 140 G HA2 0.075 4.035 3.960 -0.000 0.000 0.684 140 G HA3 0.075 4.035 3.960 -0.000 0.000 0.684 140 G C 0.570 175.488 174.900 0.030 0.000 1.291 140 G CA 0.376 45.490 45.100 0.023 0.000 0.891 140 G HN 2.313 nan 8.290 nan 0.000 0.544 141 S N -1.140 114.584 115.700 0.040 0.000 2.383 141 S HA 0.077 4.547 4.470 -0.000 0.000 0.229 141 S C 2.281 176.948 174.600 0.112 0.000 1.030 141 S CA 2.128 60.363 58.200 0.058 0.000 1.002 141 S CB -0.292 62.944 63.200 0.060 0.000 0.829 141 S HN 2.197 nan 8.310 nan 0.000 0.467 142 G N 1.194 110.079 108.800 0.142 0.000 3.233 142 G HA2 0.197 4.157 3.960 -0.000 0.000 0.227 142 G HA3 0.197 4.157 3.960 -0.000 0.000 0.227 142 G C 1.331 176.340 174.900 0.182 0.000 1.175 142 G CA 0.414 45.683 45.100 0.281 0.000 0.781 142 G HN 0.681 nan 8.290 nan 0.000 0.542 143 S N 0.305 116.039 115.700 0.058 0.000 2.400 143 S HA -0.058 4.412 4.470 -0.000 0.000 0.232 143 S C 2.182 176.764 174.600 -0.031 0.000 1.025 143 S CA 0.480 58.695 58.200 0.024 0.000 0.993 143 S CB -0.280 62.925 63.200 0.007 0.000 0.808 143 S HN 0.229 nan 8.310 nan 0.000 0.478 144 L N -0.409 120.708 121.223 -0.178 0.000 2.027 144 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 144 L C 2.522 179.228 176.870 -0.273 0.000 1.074 144 L CA 1.694 56.350 54.840 -0.307 0.000 0.745 144 L CB -0.826 40.901 42.059 -0.554 0.000 0.898 144 L HN 0.330 nan 8.230 nan 0.000 0.433 145 F N 0.011 119.965 119.950 0.006 0.000 2.186 145 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 145 F C 2.646 178.445 175.800 -0.001 0.000 1.090 145 F CA 0.954 58.955 58.000 0.001 0.000 1.307 145 F CB -1.108 37.888 39.000 -0.006 0.000 1.019 145 F HN 0.016 nan 8.300 nan 0.000 0.489 146 A N 0.297 123.224 122.820 0.178 0.000 1.858 146 A HA -0.192 4.127 4.320 -0.000 0.000 0.216 146 A C 2.261 179.859 177.584 0.023 0.000 1.190 146 A CA 1.671 53.765 52.037 0.096 0.000 0.617 146 A CB -0.702 18.351 19.000 0.088 0.000 0.827 146 A HN 0.297 nan 8.150 nan 0.000 0.443 147 K N -0.238 120.180 120.400 0.030 0.000 2.097 147 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 147 K C 2.323 178.915 176.600 -0.015 0.000 1.049 147 K CA 1.474 57.785 56.287 0.039 0.000 0.933 147 K CB -0.157 32.418 32.500 0.125 0.000 0.717 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 S N 0.143 115.848 115.700 0.010 0.000 2.406 148 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 148 S C 1.934 176.531 174.600 -0.004 0.000 1.020 148 S CA 1.185 59.395 58.200 0.016 0.000 0.965 148 S CB -0.064 63.157 63.200 0.034 0.000 0.798 148 S HN 0.338 nan 8.310 nan 0.000 0.488 149 S N 1.575 117.275 115.700 -0.000 0.000 2.355 149 S HA -0.027 4.442 4.470 -0.000 0.000 0.222 149 S C 1.953 176.497 174.600 -0.092 0.000 1.031 149 S CA 1.037 59.232 58.200 -0.008 0.000 0.993 149 S CB -0.361 62.859 63.200 0.033 0.000 0.859 149 S HN 0.431 nan 8.310 nan 0.000 0.453 150 M N 1.030 120.497 119.600 -0.221 0.000 2.144 150 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 150 M C 2.360 178.363 176.300 -0.496 0.000 1.067 150 M CA 1.758 56.787 55.300 -0.452 0.000 1.095 150 M CB -0.454 31.630 32.600 -0.860 0.000 1.365 150 M HN 0.360 nan 8.290 nan 0.000 0.406 151 K N 0.495 120.658 120.400 -0.395 0.000 2.089 151 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 151 K C 1.857 178.476 176.600 0.031 0.000 1.048 151 K CA 1.390 57.643 56.287 -0.057 0.000 0.926 151 K CB 0.134 32.676 32.500 0.070 0.000 0.714 151 K HN 0.175 nan 8.250 nan 0.000 0.448 152 K N 0.041 120.442 120.400 0.001 0.000 2.211 152 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 152 K C 1.913 178.535 176.600 0.036 0.000 1.052 152 K CA 0.709 57.014 56.287 0.030 0.000 0.973 152 K CB 0.231 32.745 32.500 0.023 0.000 0.766 152 K HN 0.254 nan 8.250 nan 0.000 0.466 153 L N -0.440 120.797 121.223 0.023 0.000 2.585 153 L HA 0.054 4.394 4.340 -0.000 0.000 0.226 153 L C 2.036 178.959 176.870 0.088 0.000 1.113 153 L CA 0.056 54.919 54.840 0.038 0.000 0.876 153 L CB -0.246 41.826 42.059 0.021 0.000 1.072 153 L HN -0.004 nan 8.230 nan 0.000 0.468 154 Y N 1.750 122.027 120.300 -0.037 0.000 2.242 154 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 154 Y C 2.842 178.773 175.900 0.052 0.000 1.137 154 Y CA 1.082 59.192 58.100 0.017 0.000 1.181 154 Y CB -0.298 38.207 38.460 0.075 0.000 0.989 154 Y HN 0.281 nan 8.280 nan 0.000 0.527 155 S N -0.220 115.494 115.700 0.024 0.000 2.413 155 S HA -0.343 4.127 4.470 -0.000 0.000 0.237 155 S C 1.595 176.142 174.600 -0.089 0.000 1.044 155 S CA 1.833 60.002 58.200 -0.052 0.000 1.024 155 S CB -0.792 62.414 63.200 0.010 0.000 0.829 155 S HN 0.705 nan 8.310 nan 0.000 0.475 156 Q N 0.592 120.358 119.800 -0.057 0.000 2.482 156 Q HA 0.246 4.586 4.340 -0.000 0.000 0.209 156 Q C -0.456 175.503 176.000 -0.069 0.000 0.961 156 Q CA 0.059 55.833 55.803 -0.049 0.000 0.945 156 Q CB 0.037 28.763 28.738 -0.020 0.000 1.012 156 Q HN 0.392 nan 8.270 nan 0.000 0.515 157 V N 1.519 121.353 119.914 -0.135 0.000 2.385 157 V HA 0.069 4.189 4.120 -0.000 0.000 0.269 157 V C 0.955 176.993 176.094 -0.093 0.000 1.043 157 V CA 0.504 62.740 62.300 -0.106 0.000 0.906 157 V CB 1.184 32.943 31.823 -0.106 0.000 0.995 157 V HN 0.376 nan 8.190 nan 0.000 0.467 158 T N -0.507 114.025 114.554 -0.036 0.000 2.980 158 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 158 T C 0.172 174.889 174.700 0.029 0.000 0.962 158 T CA 0.180 62.274 62.100 -0.009 0.000 0.932 158 T CB 0.470 69.326 68.868 -0.020 0.000 1.188 158 T HN 0.647 nan 8.240 nan 0.000 0.500 159 D N -0.108 120.280 120.400 -0.020 0.000 2.798 159 D HA 0.442 5.082 4.640 -0.000 0.000 0.308 159 D C 1.357 177.407 176.300 -0.417 0.000 1.187 159 D CA -0.230 53.722 54.000 -0.079 0.000 1.033 159 D CB 0.669 41.421 40.800 -0.081 0.000 1.445 159 D HN 0.045 nan 8.370 nan 0.000 0.550 160 G N -0.803 107.557 108.800 -0.733 0.000 2.443 160 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 160 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 160 G C 0.950 175.545 174.900 -0.508 0.000 1.131 160 G CA 0.667 45.041 45.100 -1.209 0.000 0.775 160 G HN 0.526 nan 8.290 nan 0.000 0.547 161 D N 0.760 120.988 120.400 -0.287 0.000 2.120 161 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 161 D C 2.915 179.142 176.300 -0.123 0.000 0.972 161 D CA 1.384 55.286 54.000 -0.163 0.000 0.837 161 D CB 0.061 40.795 40.800 -0.109 0.000 0.989 161 D HN 0.394 nan 8.370 nan 0.000 0.469 162 S N -0.165 115.466 115.700 -0.114 0.000 2.383 162 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 162 S C 2.295 176.871 174.600 -0.040 0.000 1.026 162 S CA 1.324 59.486 58.200 -0.065 0.000 0.981 162 S CB -0.927 62.243 63.200 -0.051 0.000 0.818 162 S HN 0.225 nan 8.310 nan 0.000 0.472 163 G N 2.090 110.852 108.800 -0.062 0.000 2.469 163 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 163 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 163 G C 1.396 176.317 174.900 0.035 0.000 1.150 163 G CA 0.950 46.071 45.100 0.035 0.000 0.763 163 G HN 0.450 nan 8.290 nan 0.000 0.561 164 L N -0.050 121.154 121.223 -0.033 0.000 2.093 164 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 164 L C 2.941 179.815 176.870 0.007 0.000 1.085 164 L CA 1.460 56.296 54.840 -0.006 0.000 0.755 164 L CB -0.349 41.686 42.059 -0.040 0.000 0.904 164 L HN 0.282 nan 8.230 nan 0.000 0.435 165 R N -0.666 119.828 120.500 -0.009 0.000 2.066 165 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 165 R C 2.173 178.483 176.300 0.016 0.000 1.131 165 R CA 1.677 57.774 56.100 -0.004 0.000 0.955 165 R CB -0.215 30.073 30.300 -0.020 0.000 0.851 165 R HN 0.201 nan 8.270 nan 0.000 0.432 166 V N 1.425 121.356 119.914 0.029 0.000 2.282 166 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 166 V C 2.557 178.684 176.094 0.054 0.000 1.057 166 V CA 2.083 64.410 62.300 0.046 0.000 1.032 166 V CB -0.919 30.951 31.823 0.079 0.000 0.645 166 V HN 0.575 nan 8.190 nan 0.000 0.447 167 A N -0.488 122.374 122.820 0.070 0.000 1.917 167 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 167 A C 2.386 180.013 177.584 0.072 0.000 1.182 167 A CA 2.419 54.501 52.037 0.075 0.000 0.633 167 A CB -0.786 18.267 19.000 0.089 0.000 0.819 167 A HN 0.362 nan 8.150 nan 0.000 0.448 168 V N -0.419 119.534 119.914 0.066 0.000 2.453 168 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 168 V C 2.465 178.621 176.094 0.103 0.000 1.048 168 V CA 2.221 64.570 62.300 0.082 0.000 1.049 168 V CB -0.559 31.305 31.823 0.068 0.000 0.672 168 V HN 0.773 nan 8.190 nan 0.000 0.457 169 E N 0.301 120.544 120.200 0.071 0.000 2.047 169 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 169 E C 2.271 178.949 176.600 0.129 0.000 0.987 169 E CA 1.324 57.773 56.400 0.082 0.000 0.799 169 E CB -0.281 29.438 29.700 0.031 0.000 0.752 169 E HN 0.550 nan 8.360 nan 0.000 0.449 170 A N 0.987 123.858 122.820 0.085 0.000 1.892 170 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 170 A C 2.197 179.839 177.584 0.097 0.000 1.188 170 A CA 1.370 53.450 52.037 0.073 0.000 0.631 170 A CB -0.782 18.238 19.000 0.032 0.000 0.822 170 A HN 0.346 nan 8.150 nan 0.000 0.447 171 L N -2.265 119.020 121.223 0.103 0.000 2.275 171 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 171 L C 2.514 179.444 176.870 0.101 0.000 1.119 171 L CA 1.397 56.294 54.840 0.094 0.000 0.790 171 L CB -0.475 41.638 42.059 0.091 0.000 0.919 171 L HN 0.640 nan 8.230 nan 0.000 0.443 172 Y N 0.841 121.152 120.300 0.018 0.000 2.220 172 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 172 Y C 2.307 178.199 175.900 -0.013 0.000 1.129 172 Y CA 1.515 59.617 58.100 0.004 0.000 1.161 172 Y CB 0.023 38.489 38.460 0.010 0.000 0.997 172 Y HN 0.158 nan 8.280 nan 0.000 0.522 173 D N 0.046 120.523 120.400 0.129 0.000 2.178 173 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 173 D C 2.206 178.474 176.300 -0.053 0.000 0.974 173 D CA 1.256 55.280 54.000 0.040 0.000 0.841 173 D CB -0.330 40.533 40.800 0.106 0.000 0.953 173 D HN 0.489 nan 8.370 nan 0.000 0.478 174 A N 1.048 123.873 122.820 0.009 0.000 1.898 174 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 174 A C 2.277 179.787 177.584 -0.123 0.000 1.181 174 A CA 1.940 53.993 52.037 0.027 0.000 0.620 174 A CB -0.569 18.490 19.000 0.098 0.000 0.819 174 A HN 0.222 nan 8.150 nan 0.000 0.442 175 A N -0.724 122.003 122.820 -0.154 0.000 2.119 175 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 175 A C 1.757 179.163 177.584 -0.296 0.000 1.153 175 A CA 1.788 53.703 52.037 -0.203 0.000 0.692 175 A CB -0.434 18.444 19.000 -0.203 0.000 0.799 175 A HN 0.466 nan 8.150 nan 0.000 0.458 176 D N -0.243 119.937 120.400 -0.366 0.000 2.194 176 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 176 D C 0.807 176.897 176.300 -0.348 0.000 0.964 176 D CA 1.100 54.879 54.000 -0.368 0.000 0.846 176 D CB 0.025 40.616 40.800 -0.349 0.000 0.962 176 D HN 0.385 nan 8.370 nan 0.000 0.490 177 D N -0.670 119.423 120.400 -0.511 0.000 2.441 177 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 177 D C -0.414 175.474 176.300 -0.686 0.000 1.102 177 D CA 0.020 53.578 54.000 -0.738 0.000 0.840 177 D CB 0.891 40.863 40.800 -1.380 0.000 0.990 177 D HN 0.186 nan 8.370 nan 0.000 0.505 178 D N -0.363 119.771 120.400 -0.443 0.000 2.629 178 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 178 D C 0.976 177.210 176.300 -0.109 0.000 1.126 178 D CA -0.470 53.431 54.000 -0.166 0.000 0.852 178 D CB 1.598 42.409 40.800 0.019 0.000 1.335 178 D HN -0.206 nan 8.370 nan 0.000 0.518 179 S N 2.121 117.781 115.700 -0.066 0.000 2.528 179 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 179 S C 1.650 176.227 174.600 -0.039 0.000 0.985 179 S CA 0.365 58.528 58.200 -0.061 0.000 0.914 179 S CB 0.262 63.433 63.200 -0.048 0.000 0.776 179 S HN 0.428 nan 8.310 nan 0.000 0.526 180 A N 0.982 123.791 122.820 -0.018 0.000 2.178 180 A HA 0.337 4.657 4.320 -0.000 0.000 0.211 180 A C 0.960 178.538 177.584 -0.009 0.000 1.157 180 A CA 0.258 52.290 52.037 -0.008 0.000 0.780 180 A CB -0.256 18.749 19.000 0.009 0.000 0.828 180 A HN 0.426 nan 8.150 nan 0.000 0.476 181 T N 0.627 115.170 114.554 -0.018 0.000 2.795 181 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 181 T C 0.325 174.994 174.700 -0.052 0.000 0.980 181 T CA 0.045 62.132 62.100 -0.022 0.000 1.012 181 T CB 1.474 70.338 68.868 -0.008 0.000 0.936 181 T HN 0.320 nan 8.240 nan 0.000 0.457 182 G N 1.574 110.347 108.800 -0.045 0.000 2.356 182 G HA2 0.574 4.534 3.960 -0.000 0.000 0.298 182 G HA3 0.574 4.534 3.960 -0.000 0.000 0.298 182 G C 0.389 175.245 174.900 -0.074 0.000 1.145 182 G CA -0.622 44.441 45.100 -0.062 0.000 0.850 182 G HN 0.857 nan 8.290 nan 0.000 0.487 183 G N 0.825 109.562 108.800 -0.105 0.000 2.543 183 G HA2 0.573 4.533 3.960 -0.000 0.000 0.290 183 G HA3 0.573 4.533 3.960 -0.000 0.000 0.290 183 G C -2.531 172.314 174.900 -0.092 0.000 1.310 183 G CA -1.118 43.919 45.100 -0.106 0.000 1.025 183 G HN 0.509 nan 8.290 nan 0.000 0.502 184 P HA 0.158 nan 4.420 nan 0.000 0.270 184 P C -0.911 176.202 177.300 -0.312 0.000 1.242 184 P CA -0.114 62.844 63.100 -0.238 0.000 0.768 184 P CB 0.888 32.556 31.700 -0.055 0.000 0.820 185 D N 3.565 123.709 120.400 -0.426 0.000 2.393 185 D HA 0.076 4.716 4.640 -0.000 0.000 0.232 185 D C 0.990 177.075 176.300 -0.358 0.000 1.192 185 D CA -0.040 53.782 54.000 -0.297 0.000 0.882 185 D CB 0.499 41.172 40.800 -0.211 0.000 1.038 185 D HN 0.232 nan 8.370 nan 0.000 0.499 186 L N 3.103 124.203 121.223 -0.205 0.000 2.240 186 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 186 L C 2.256 179.105 176.870 -0.035 0.000 1.106 186 L CA 0.258 55.043 54.840 -0.093 0.000 0.793 186 L CB -0.071 41.989 42.059 0.002 0.000 0.927 186 L HN 0.312 nan 8.230 nan 0.000 0.446 187 V N 0.028 119.914 119.914 -0.046 0.000 2.343 187 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 187 V C 2.385 178.469 176.094 -0.017 0.000 1.051 187 V CA 1.792 64.079 62.300 -0.022 0.000 1.036 187 V CB -0.550 31.257 31.823 -0.027 0.000 0.654 187 V HN 0.416 nan 8.190 nan 0.000 0.451 188 R N -0.555 119.920 120.500 -0.042 0.000 2.290 188 R HA 0.255 4.595 4.340 -0.000 0.000 0.197 188 R C 1.374 177.674 176.300 0.000 0.000 0.913 188 R CA 0.597 56.683 56.100 -0.024 0.000 1.040 188 R CB 0.407 30.685 30.300 -0.038 0.000 0.992 188 R HN 0.592 nan 8.270 nan 0.000 0.500 189 G N 2.063 110.856 108.800 -0.012 0.000 2.298 189 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 189 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 189 G C -0.135 174.857 174.900 0.154 0.000 1.075 189 G CA 0.030 45.217 45.100 0.146 0.000 0.960 189 G HN 0.235 nan 8.290 nan 0.000 0.502 190 I N -0.538 119.925 120.570 -0.179 0.000 2.406 190 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 190 I C -0.150 175.778 176.117 -0.315 0.000 0.999 190 I CA -0.961 60.299 61.300 -0.066 0.000 1.124 190 I CB 1.292 39.249 38.000 -0.072 0.000 1.289 190 I HN -0.026 nan 8.210 nan 0.000 0.441 191 F N 5.125 125.082 119.950 0.011 0.000 2.631 191 F HA 0.619 5.146 4.527 0.000 0.000 0.328 191 F C -2.328 173.478 175.800 0.011 0.000 1.067 191 F CA -2.653 55.357 58.000 0.016 0.000 0.969 191 F CB 0.694 39.704 39.000 0.016 0.000 1.332 191 F HN 0.186 nan 8.300 nan 0.000 0.490 192 P HA 0.133 nan 4.420 nan 0.000 0.268 192 P C -0.492 176.865 177.300 0.095 0.000 1.208 192 P CA -0.230 62.938 63.100 0.115 0.000 0.777 192 P CB 0.292 32.057 31.700 0.108 0.000 0.875 193 T N -0.910 113.671 114.554 0.044 0.000 2.909 193 T HA 0.755 5.105 4.350 -0.000 0.000 0.286 193 T C -0.296 174.414 174.700 0.017 0.000 1.002 193 T CA -0.640 61.469 62.100 0.015 0.000 1.074 193 T CB 1.136 69.980 68.868 -0.040 0.000 0.984 193 T HN 0.488 nan 8.240 nan 0.000 0.495 194 A N 1.523 124.352 122.820 0.015 0.000 2.569 194 A HA 0.856 5.176 4.320 -0.000 0.000 0.290 194 A C -1.148 176.452 177.584 0.028 0.000 1.136 194 A CA -0.845 51.209 52.037 0.029 0.000 0.710 194 A CB 1.813 20.837 19.000 0.039 0.000 1.303 194 A HN 0.956 nan 8.150 nan 0.000 0.413 195 V N 0.588 120.532 119.914 0.050 0.000 3.012 195 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 195 V C -1.059 175.089 176.094 0.089 0.000 1.166 195 V CA -0.284 62.051 62.300 0.059 0.000 0.974 195 V CB 2.043 33.905 31.823 0.066 0.000 1.040 195 V HN 0.772 nan 8.190 nan 0.000 0.428 196 I N 4.136 124.758 120.570 0.087 0.000 2.545 196 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 196 I C -1.113 175.072 176.117 0.113 0.000 1.040 196 I CA -0.599 60.782 61.300 0.136 0.000 1.068 196 I CB 2.266 40.344 38.000 0.130 0.000 1.251 196 I HN 0.408 nan 8.210 nan 0.000 0.424 197 I N 4.884 125.546 120.570 0.153 0.000 2.465 197 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 197 I C -1.170 174.981 176.117 0.058 0.000 1.014 197 I CA -0.424 60.934 61.300 0.097 0.000 1.093 197 I CB 1.931 40.035 38.000 0.174 0.000 1.267 197 I HN 0.602 nan 8.210 nan 0.000 0.431 198 D N 4.173 124.475 120.400 -0.163 0.000 2.752 198 D HA 0.474 5.114 4.640 -0.000 0.000 0.313 198 D C 0.494 176.244 176.300 -0.917 0.000 1.225 198 D CA -0.557 53.198 54.000 -0.408 0.000 0.976 198 D CB 1.100 41.849 40.800 -0.085 0.000 1.443 198 D HN 0.374 nan 8.370 nan 0.000 0.515 199 A N -0.189 122.109 122.820 -0.871 0.000 1.940 199 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 199 A C 1.440 178.978 177.584 -0.077 0.000 1.176 199 A CA 2.169 53.912 52.037 -0.490 0.000 0.631 199 A CB -1.172 17.781 19.000 -0.079 0.000 0.814 199 A HN 0.640 nan 8.150 nan 0.000 0.446 200 D N -1.441 118.889 120.400 -0.117 0.000 2.144 200 D HA 0.322 4.962 4.640 -0.000 0.000 0.199 200 D C 1.181 177.379 176.300 -0.170 0.000 0.984 200 D CA 1.801 55.757 54.000 -0.073 0.000 0.834 200 D CB 0.009 40.772 40.800 -0.062 0.000 0.955 200 D HN 0.680 nan 8.370 nan 0.000 0.465 201 G N -1.374 107.240 108.800 -0.309 0.000 2.356 201 G HA2 0.423 4.383 3.960 -0.000 0.000 0.288 201 G HA3 0.423 4.383 3.960 -0.000 0.000 0.288 201 G C -1.731 172.970 174.900 -0.332 0.000 1.302 201 G CA -0.396 44.377 45.100 -0.546 0.000 0.887 201 G HN 0.283 nan 8.290 nan 0.000 0.521 202 A N -0.571 122.081 122.820 -0.279 0.000 2.271 202 A HA 0.819 5.139 4.320 -0.000 0.000 0.317 202 A C -0.306 177.242 177.584 -0.060 0.000 1.245 202 A CA -0.457 51.517 52.037 -0.105 0.000 0.857 202 A CB 1.172 20.143 19.000 -0.049 0.000 1.175 202 A HN 1.741 nan 8.150 nan 0.000 0.512 203 V N 2.318 122.219 119.914 -0.021 0.000 2.789 203 V HA 0.320 4.440 4.120 -0.000 0.000 0.311 203 V C -0.562 175.539 176.094 0.011 0.000 1.073 203 V CA -1.056 61.238 62.300 -0.009 0.000 0.921 203 V CB 2.093 33.906 31.823 -0.017 0.000 1.009 203 V HN 0.879 nan 8.190 nan 0.000 0.426 204 D N 1.930 122.337 120.400 0.012 0.000 2.390 204 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 204 D C -0.254 176.050 176.300 0.006 0.000 1.144 204 D CA 0.161 54.169 54.000 0.014 0.000 0.880 204 D CB 2.080 42.890 40.800 0.015 0.000 1.182 204 D HN 0.271 nan 8.370 nan 0.000 0.451 205 V N 5.003 124.920 119.914 0.006 0.000 2.530 205 V HA 0.146 4.266 4.120 -0.000 0.000 0.282 205 V C -1.855 174.231 176.094 -0.013 0.000 1.048 205 V CA -1.316 60.982 62.300 -0.004 0.000 0.997 205 V CB 0.861 32.684 31.823 -0.001 0.000 0.987 205 V HN 0.421 nan 8.190 nan 0.000 0.477 206 P HA 0.133 nan 4.420 nan 0.000 0.271 206 P C 0.809 178.077 177.300 -0.053 0.000 1.216 206 P CA -0.215 62.866 63.100 -0.032 0.000 0.776 206 P CB 0.756 32.434 31.700 -0.037 0.000 0.881 207 E N 1.293 121.461 120.200 -0.054 0.000 2.160 207 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 207 E C 1.302 177.787 176.600 -0.191 0.000 0.991 207 E CA 1.632 57.975 56.400 -0.095 0.000 0.810 207 E CB -0.062 29.606 29.700 -0.053 0.000 0.742 207 E HN 0.439 nan 8.360 nan 0.000 0.466 208 S N 0.602 116.215 115.700 -0.145 0.000 2.368 208 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 208 S C 1.904 176.404 174.600 -0.167 0.000 1.030 208 S CA 1.346 59.448 58.200 -0.164 0.000 0.999 208 S CB -0.370 62.770 63.200 -0.100 0.000 0.844 208 S HN 0.183 nan 8.310 nan 0.000 0.459 209 R N 1.567 121.994 120.500 -0.121 0.000 2.081 209 R HA 0.089 4.429 4.340 -0.000 0.000 0.235 209 R C 2.054 178.285 176.300 -0.116 0.000 1.131 209 R CA 1.338 57.377 56.100 -0.101 0.000 0.960 209 R CB -0.718 29.541 30.300 -0.070 0.000 0.856 209 R HN 0.505 nan 8.270 nan 0.000 0.436 210 I N 0.159 120.651 120.570 -0.129 0.000 2.252 210 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 210 I C 2.350 178.348 176.117 -0.198 0.000 1.102 210 I CA 1.230 62.464 61.300 -0.110 0.000 1.385 210 I CB -0.486 37.481 38.000 -0.055 0.000 1.064 210 I HN 0.276 nan 8.210 nan 0.000 0.414 211 A N 0.370 122.908 122.820 -0.470 0.000 1.933 211 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 211 A C 2.299 179.711 177.584 -0.287 0.000 1.175 211 A CA 1.815 53.386 52.037 -0.777 0.000 0.628 211 A CB -0.602 17.692 19.000 -1.178 0.000 0.814 211 A HN 0.465 nan 8.150 nan 0.000 0.444 212 E N -0.344 119.733 120.200 -0.205 0.000 2.077 212 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 212 E C 1.925 178.481 176.600 -0.073 0.000 0.989 212 E CA 1.135 57.468 56.400 -0.112 0.000 0.800 212 E CB -0.185 29.457 29.700 -0.097 0.000 0.746 212 E HN 0.632 nan 8.360 nan 0.000 0.452 213 L N 0.042 121.224 121.223 -0.068 0.000 2.056 213 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 213 L C 2.540 179.393 176.870 -0.028 0.000 1.078 213 L CA 1.034 55.848 54.840 -0.043 0.000 0.749 213 L CB -0.341 41.698 42.059 -0.032 0.000 0.901 213 L HN 0.204 nan 8.230 nan 0.000 0.433 214 A N -0.162 122.668 122.820 0.016 0.000 1.902 214 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 214 A C 2.370 179.972 177.584 0.030 0.000 1.181 214 A CA 1.490 53.569 52.037 0.071 0.000 0.623 214 A CB -0.472 18.696 19.000 0.281 0.000 0.818 214 A HN 0.296 nan 8.150 nan 0.000 0.443 215 R N -0.723 119.809 120.500 0.053 0.000 2.096 215 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 215 R C 2.468 178.753 176.300 -0.026 0.000 1.127 215 R CA 1.113 57.233 56.100 0.033 0.000 0.968 215 R CB -0.397 29.928 30.300 0.041 0.000 0.861 215 R HN 0.527 nan 8.270 nan 0.000 0.440 216 A N 1.135 123.930 122.820 -0.041 0.000 1.902 216 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 216 A C 2.094 179.624 177.584 -0.090 0.000 1.181 216 A CA 1.203 53.207 52.037 -0.056 0.000 0.623 216 A CB -0.449 18.520 19.000 -0.051 0.000 0.818 216 A HN 0.191 nan 8.150 nan 0.000 0.443 217 I N -0.219 120.269 120.570 -0.137 0.000 2.226 217 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 217 I C 2.265 178.202 176.117 -0.299 0.000 1.100 217 I CA 1.355 62.512 61.300 -0.239 0.000 1.374 217 I CB -0.418 37.365 38.000 -0.361 0.000 1.057 217 I HN 0.315 nan 8.210 nan 0.000 0.413 218 I N 0.671 121.077 120.570 -0.273 0.000 2.226 218 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 218 I C 2.381 178.448 176.117 -0.083 0.000 1.100 218 I CA 1.482 62.675 61.300 -0.177 0.000 1.374 218 I CB -0.539 37.428 38.000 -0.054 0.000 1.057 218 I HN 0.248 nan 8.210 nan 0.000 0.413 219 E N 0.525 120.687 120.200 -0.065 0.000 2.110 219 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 219 E C 2.291 178.866 176.600 -0.042 0.000 0.988 219 E CA 1.544 57.921 56.400 -0.038 0.000 0.804 219 E CB -0.153 29.529 29.700 -0.030 0.000 0.745 219 E HN 0.385 nan 8.360 nan 0.000 0.458 220 S N 0.783 116.445 115.700 -0.063 0.000 2.368 220 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 220 S C 1.870 176.445 174.600 -0.041 0.000 1.030 220 S CA 1.046 59.214 58.200 -0.053 0.000 0.999 220 S CB -0.021 63.138 63.200 -0.069 0.000 0.844 220 S HN 0.168 nan 8.310 nan 0.000 0.459 221 R N 0.892 121.363 120.500 -0.049 0.000 2.246 221 R HA 0.266 4.606 4.340 -0.000 0.000 0.199 221 R C 1.129 177.429 176.300 0.000 0.000 0.984 221 R CA 0.115 56.206 56.100 -0.015 0.000 1.015 221 R CB -0.194 30.107 30.300 0.002 0.000 0.930 221 R HN 0.254 nan 8.270 nan 0.000 0.475 222 S N 0.000 115.697 115.700 -0.006 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 222 S CA 0.000 58.202 58.200 0.003 0.000 1.107 222 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517