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 1rf6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLKTNIRHL HGIIRVPGDK SISHRSIIFG SLAEGETKVY DILRGEDVLS DATA SEQUENCE TMQVFRDLGV EIEDKDGVIT VQGVGMAGLK APQNALNMGN SGTSIRLISG DATA SEQUENCE VLAGADFEVE MFGDDSLSKR PMDRVTLPLK KMGVSISGQT ERDLPPLRLK DATA SEQUENCE GTKNLRPIHY ELPIASAQVK SALMFAALQA KGESVIIEKE YTRNHTEDML DATA SEQUENCE QQFGGHLSVD GKKITVQGPQ KLTGQKVVVP GDISSAAFWL VAGLIAPNSR DATA SEQUENCE LVLQNVGINE TRTGIIDVIR AMGGKLEITE IDPVAKSATL IVESSDLKGT DATA SEQUENCE EICGALIPRL IDELPIIALL ATQAQGVTVI KDAEELKVKE TDRIQVVADA DATA SEQUENCE LNSMGADITP TADGMIIKGK SALHGARVNT FGDHRIGMMT AIAALLVADG DATA SEQUENCE EVELDRAEAI NTSYPSFFDD LESLIHG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 K N 2.065 122.410 120.400 -0.092 0.000 2.297 2 K HA 0.545 4.865 4.320 -0.000 0.000 0.286 2 K C -1.636 174.917 176.600 -0.078 0.000 1.053 2 K CA -0.495 55.751 56.287 -0.067 0.000 0.940 2 K CB 0.746 33.212 32.500 -0.056 0.000 1.019 2 K HN 0.651 nan 8.250 nan 0.000 0.475 3 L N 4.301 125.504 121.223 -0.034 0.000 2.343 3 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 3 L C -0.080 176.796 176.870 0.010 0.000 1.056 3 L CA -0.249 54.592 54.840 0.003 0.000 0.804 3 L CB 1.405 43.497 42.059 0.056 0.000 1.203 3 L HN 0.607 nan 8.230 nan 0.000 0.440 4 K N 0.827 121.242 120.400 0.025 0.000 2.382 4 K HA 0.361 4.681 4.320 -0.000 0.000 0.275 4 K C 0.006 176.616 176.600 0.016 0.000 1.009 4 K CA -0.022 56.271 56.287 0.010 0.000 0.970 4 K CB 0.561 33.066 32.500 0.007 0.000 0.934 4 K HN 0.597 nan 8.250 nan 0.000 0.479 5 T N 0.793 115.348 114.554 0.001 0.000 2.864 5 T HA 0.184 4.534 4.350 -0.000 0.000 0.289 5 T C -0.273 174.422 174.700 -0.008 0.000 1.082 5 T CA -0.713 61.390 62.100 0.005 0.000 1.009 5 T CB 0.704 69.579 68.868 0.011 0.000 1.234 5 T HN 0.901 nan 8.240 nan 0.000 0.526 6 N N 0.998 119.698 118.700 -0.002 0.000 2.714 6 N HA -0.184 4.556 4.740 -0.000 0.000 0.252 6 N C -0.432 175.061 175.510 -0.028 0.000 1.014 6 N CA -0.174 52.872 53.050 -0.005 0.000 0.735 6 N CB -0.751 37.738 38.487 0.002 0.000 0.924 6 N HN 0.469 nan 8.380 nan 0.000 0.540 7 I N 1.222 121.763 120.570 -0.047 0.000 2.692 7 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 7 I C 1.563 177.626 176.117 -0.090 0.000 1.159 7 I CA 0.192 61.428 61.300 -0.108 0.000 1.423 7 I CB 0.856 38.782 38.000 -0.123 0.000 1.380 7 I HN 0.144 nan 8.210 nan 0.000 0.580 8 R N 5.812 126.235 120.500 -0.128 0.000 2.334 8 R HA 0.232 4.572 4.340 -0.000 0.000 0.212 8 R C -0.601 175.766 176.300 0.111 0.000 0.897 8 R CA 0.192 56.312 56.100 0.035 0.000 1.056 8 R CB -0.408 29.995 30.300 0.171 0.000 1.046 8 R HN 0.827 nan 8.270 nan 0.000 0.513 9 H N -2.166 116.835 119.070 -0.115 0.000 3.081 9 H HA 0.315 4.871 4.556 -0.000 0.000 0.322 9 H C -1.381 173.772 175.328 -0.292 0.000 1.266 9 H CA -0.786 55.125 56.048 -0.229 0.000 1.279 9 H CB 0.588 30.207 29.762 -0.239 0.000 1.954 9 H HN -0.142 nan 8.280 nan 0.000 0.530 10 L N 2.849 123.855 121.223 -0.363 0.000 2.441 10 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 10 L C -1.060 175.618 176.870 -0.320 0.000 0.973 10 L CA -0.255 54.418 54.840 -0.278 0.000 0.842 10 L CB 1.780 43.761 42.059 -0.130 0.000 1.239 10 L HN 0.702 nan 8.230 nan 0.000 0.406 11 H N 1.746 120.826 119.070 0.016 0.000 2.771 11 H HA 0.840 5.396 4.556 -0.000 0.000 0.361 11 H C -0.022 175.288 175.328 -0.031 0.000 1.108 11 H CA -0.684 55.370 56.048 0.011 0.000 1.201 11 H CB 2.516 32.305 29.762 0.044 0.000 1.681 11 H HN 0.762 nan 8.280 nan 0.000 0.534 12 G N 1.190 110.044 108.800 0.090 0.000 2.353 12 G HA2 0.168 4.128 3.960 -0.000 0.000 0.308 12 G HA3 0.168 4.128 3.960 -0.000 0.000 0.308 12 G C -1.814 173.063 174.900 -0.038 0.000 1.418 12 G CA -1.030 44.071 45.100 0.001 0.000 0.966 12 G HN 0.507 nan 8.290 nan 0.000 0.638 13 I N 0.827 121.367 120.570 -0.049 0.000 2.392 13 I HA 0.534 4.704 4.170 -0.000 0.000 0.295 13 I C -0.288 175.777 176.117 -0.086 0.000 0.985 13 I CA -0.910 60.361 61.300 -0.049 0.000 1.221 13 I CB 1.559 39.544 38.000 -0.025 0.000 1.366 13 I HN 0.232 nan 8.210 nan 0.000 0.467 14 I N 6.026 126.543 120.570 -0.088 0.000 2.533 14 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 14 I C -0.252 175.859 176.117 -0.009 0.000 1.056 14 I CA -0.628 60.610 61.300 -0.103 0.000 1.057 14 I CB 2.094 39.932 38.000 -0.270 0.000 1.240 14 I HN 0.536 nan 8.210 nan 0.000 0.423 15 R N 4.742 125.252 120.500 0.017 0.000 2.332 15 R HA 0.407 4.747 4.340 -0.000 0.000 0.306 15 R C -0.176 176.164 176.300 0.067 0.000 1.117 15 R CA -0.508 55.617 56.100 0.040 0.000 1.108 15 R CB 1.333 31.650 30.300 0.028 0.000 1.126 15 R HN 0.540 nan 8.270 nan 0.000 0.548 16 V N 1.115 121.084 119.914 0.092 0.000 3.032 16 V HA 0.203 4.323 4.120 -0.000 0.000 0.307 16 V C -1.576 174.491 176.094 -0.044 0.000 1.097 16 V CA -1.341 60.989 62.300 0.049 0.000 1.191 16 V CB -0.084 31.776 31.823 0.061 0.000 0.964 16 V HN 0.512 nan 8.190 nan 0.000 0.494 17 P HA 0.223 nan 4.420 nan 0.000 0.274 17 P C 0.422 177.670 177.300 -0.086 0.000 1.260 17 P CA 0.222 63.263 63.100 -0.099 0.000 0.793 17 P CB 0.195 31.821 31.700 -0.123 0.000 1.048 18 G N 0.040 108.810 108.800 -0.051 0.000 2.630 18 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.236 18 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.236 18 G C -0.059 174.807 174.900 -0.056 0.000 1.248 18 G CA -0.253 44.822 45.100 -0.041 0.000 0.844 18 G HN 0.604 nan 8.290 nan 0.000 0.588 19 D N 0.631 121.001 120.400 -0.050 0.000 2.434 19 D HA -0.019 4.621 4.640 -0.000 0.000 0.252 19 D C 1.270 177.533 176.300 -0.062 0.000 1.185 19 D CA -0.008 53.958 54.000 -0.057 0.000 0.886 19 D CB 0.788 41.532 40.800 -0.093 0.000 1.148 19 D HN 0.469 nan 8.370 nan 0.000 0.483 20 K N 2.151 122.531 120.400 -0.033 0.000 2.026 20 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 20 K C 1.948 178.581 176.600 0.054 0.000 1.048 20 K CA 1.275 57.542 56.287 -0.033 0.000 0.929 20 K CB 0.088 32.610 32.500 0.037 0.000 0.713 20 K HN 0.271 nan 8.250 nan 0.000 0.439 21 S N 0.867 116.625 115.700 0.097 0.000 2.359 21 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 21 S C 1.893 176.535 174.600 0.069 0.000 1.035 21 S CA 1.538 59.827 58.200 0.148 0.000 1.018 21 S CB -0.275 63.012 63.200 0.144 0.000 0.876 21 S HN 0.282 nan 8.310 nan 0.000 0.448 22 I N 1.135 121.638 120.570 -0.112 0.000 2.315 22 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 22 I C 2.385 178.518 176.117 0.027 0.000 1.117 22 I CA 0.796 62.053 61.300 -0.072 0.000 1.404 22 I CB -0.370 37.535 38.000 -0.158 0.000 1.071 22 I HN 0.211 nan 8.210 nan 0.000 0.419 23 S N -0.434 115.257 115.700 -0.015 0.000 2.368 23 S HA -0.225 4.245 4.470 -0.000 0.000 0.225 23 S C 1.872 176.467 174.600 -0.008 0.000 1.030 23 S CA 1.317 59.495 58.200 -0.037 0.000 0.999 23 S CB -0.465 62.666 63.200 -0.116 0.000 0.844 23 S HN 0.498 nan 8.310 nan 0.000 0.459 24 H N 0.945 120.024 119.070 0.015 0.000 2.290 24 H HA -0.006 4.550 4.556 -0.000 0.000 0.298 24 H C 2.500 177.829 175.328 0.003 0.000 1.087 24 H CA 1.646 57.704 56.048 0.016 0.000 1.291 24 H CB 0.028 29.812 29.762 0.036 0.000 1.369 24 H HN 0.208 nan 8.280 nan 0.000 0.492 25 R N 0.182 120.807 120.500 0.207 0.000 2.120 25 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 25 R C 2.636 179.038 176.300 0.170 0.000 1.123 25 R CA 1.279 57.503 56.100 0.206 0.000 0.975 25 R CB -0.160 30.370 30.300 0.382 0.000 0.866 25 R HN 0.385 nan 8.270 nan 0.000 0.446 26 S N 0.781 116.561 115.700 0.133 0.000 2.382 26 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 26 S C 1.969 176.565 174.600 -0.007 0.000 1.027 26 S CA 0.919 59.191 58.200 0.120 0.000 0.991 26 S CB -0.174 63.095 63.200 0.115 0.000 0.823 26 S HN 0.105 nan 8.310 nan 0.000 0.469 27 I N 1.863 122.378 120.570 -0.091 0.000 2.286 27 I HA 0.016 4.186 4.170 -0.000 0.000 0.245 27 I C 2.477 178.256 176.117 -0.563 0.000 1.104 27 I CA 0.711 61.865 61.300 -0.244 0.000 1.397 27 I CB -1.265 36.629 38.000 -0.176 0.000 1.072 27 I HN 0.336 nan 8.210 nan 0.000 0.417 28 I N 0.281 120.508 120.570 -0.571 0.000 2.142 28 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 28 I C 2.567 178.251 176.117 -0.722 0.000 1.078 28 I CA 1.705 62.492 61.300 -0.855 0.000 1.343 28 I CB -0.508 37.013 38.000 -0.799 0.000 1.046 28 I HN 0.008 nan 8.210 nan 0.000 0.405 29 F N 0.886 120.519 119.950 -0.529 0.000 2.171 29 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 29 F C 2.545 177.995 175.800 -0.583 0.000 1.090 29 F CA 1.317 58.891 58.000 -0.710 0.000 1.293 29 F CB -0.782 37.371 39.000 -1.412 0.000 1.013 29 F HN 0.054 nan 8.300 nan 0.000 0.486 30 G N -1.071 107.604 108.800 -0.209 0.000 2.422 30 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 30 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 30 G C 1.784 176.632 174.900 -0.087 0.000 1.146 30 G CA 1.081 46.179 45.100 -0.004 0.000 0.769 30 G HN 0.325 nan 8.290 nan 0.000 0.547 31 S N 0.284 115.814 115.700 -0.285 0.000 2.387 31 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 31 S C 2.201 176.729 174.600 -0.121 0.000 1.026 31 S CA 0.446 58.496 58.200 -0.251 0.000 0.972 31 S CB -0.128 62.743 63.200 -0.548 0.000 0.814 31 S HN 0.282 nan 8.310 nan 0.000 0.477 32 L N 0.926 122.055 121.223 -0.156 0.000 2.313 32 L HA 0.156 4.496 4.340 -0.000 0.000 0.214 32 L C 1.336 178.228 176.870 0.036 0.000 1.119 32 L CA -0.009 54.799 54.840 -0.054 0.000 0.809 32 L CB -0.593 41.407 42.059 -0.098 0.000 0.933 32 L HN 0.203 nan 8.230 nan 0.000 0.449 33 A N 0.420 123.286 122.820 0.076 0.000 2.296 33 A HA 0.249 4.569 4.320 -0.000 0.000 0.264 33 A C 0.052 177.704 177.584 0.113 0.000 1.097 33 A CA -0.276 51.856 52.037 0.157 0.000 0.811 33 A CB 0.229 19.413 19.000 0.307 0.000 1.072 33 A HN 0.219 nan 8.150 nan 0.000 0.495 34 E N -0.328 119.940 120.200 0.113 0.000 2.191 34 E HA 0.514 4.864 4.350 -0.000 0.000 0.278 34 E C 0.329 176.977 176.600 0.079 0.000 0.972 34 E CA 0.279 56.728 56.400 0.081 0.000 0.804 34 E CB 1.391 31.133 29.700 0.070 0.000 1.110 34 E HN 1.351 nan 8.360 nan 0.000 0.394 35 G N 2.277 111.113 108.800 0.061 0.000 2.549 35 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.404 35 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.404 35 G C -0.828 174.104 174.900 0.054 0.000 1.292 35 G CA -0.655 44.476 45.100 0.051 0.000 0.935 35 G HN 0.603 nan 8.290 nan 0.000 0.512 36 E N -0.757 119.469 120.200 0.043 0.000 2.277 36 E HA 0.661 5.011 4.350 -0.000 0.000 0.274 36 E C -0.510 176.120 176.600 0.051 0.000 1.022 36 E CA -0.327 56.097 56.400 0.040 0.000 0.853 36 E CB 1.150 30.865 29.700 0.025 0.000 1.086 36 E HN 0.491 nan 8.360 nan 0.000 0.397 37 T N 3.807 118.397 114.554 0.060 0.000 2.848 37 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 37 T C -1.056 173.662 174.700 0.029 0.000 0.995 37 T CA -0.736 61.414 62.100 0.083 0.000 0.970 37 T CB 1.135 70.127 68.868 0.208 0.000 0.976 37 T HN 0.325 nan 8.240 nan 0.000 0.441 38 K N 2.305 122.713 120.400 0.013 0.000 2.323 38 K HA 0.675 4.995 4.320 -0.000 0.000 0.259 38 K C -1.139 175.374 176.600 -0.145 0.000 0.947 38 K CA -0.774 55.447 56.287 -0.110 0.000 0.819 38 K CB 2.132 34.574 32.500 -0.097 0.000 1.109 38 K HN 0.288 nan 8.250 nan 0.000 0.429 39 V N 4.087 123.844 119.914 -0.261 0.000 2.384 39 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 39 V C -0.989 174.910 176.094 -0.324 0.000 1.020 39 V CA -0.926 61.283 62.300 -0.151 0.000 0.850 39 V CB 0.357 32.149 31.823 -0.052 0.000 0.987 39 V HN 0.576 nan 8.190 nan 0.000 0.436 40 Y N 1.871 122.175 120.300 0.007 0.000 2.420 40 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 40 Y C 0.905 176.804 175.900 -0.001 0.000 1.094 40 Y CA -1.018 57.083 58.100 0.001 0.000 1.126 40 Y CB 1.043 39.501 38.460 -0.002 0.000 1.217 40 Y HN 0.756 nan 8.280 nan 0.000 0.462 41 D N 0.597 121.075 120.400 0.130 0.000 2.837 41 D HA -0.259 4.381 4.640 -0.000 0.000 0.230 41 D C -0.099 176.220 176.300 0.033 0.000 1.152 41 D CA 0.645 54.688 54.000 0.072 0.000 0.736 41 D CB -0.935 39.909 40.800 0.074 0.000 1.084 41 D HN 0.535 nan 8.370 nan 0.000 0.429 42 I N 0.458 121.035 120.570 0.011 0.000 2.836 42 I HA -0.030 4.140 4.170 -0.000 0.000 0.285 42 I C 0.655 176.757 176.117 -0.026 0.000 1.174 42 I CA -0.335 60.956 61.300 -0.016 0.000 1.405 42 I CB 0.630 38.609 38.000 -0.036 0.000 1.385 42 I HN 0.021 nan 8.210 nan 0.000 0.594 43 L N 7.850 129.043 121.223 -0.050 0.000 2.360 43 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 43 L C 0.312 177.147 176.870 -0.058 0.000 1.121 43 L CA 0.165 54.971 54.840 -0.056 0.000 0.845 43 L CB 0.604 42.612 42.059 -0.084 0.000 1.143 43 L HN 0.759 nan 8.230 nan 0.000 0.452 44 R N 3.723 124.208 120.500 -0.026 0.000 2.586 44 R HA 0.206 4.546 4.340 -0.000 0.000 0.306 44 R C 0.734 177.028 176.300 -0.010 0.000 1.079 44 R CA -0.127 55.962 56.100 -0.019 0.000 1.083 44 R CB 0.429 30.730 30.300 0.002 0.000 1.306 44 R HN 0.834 nan 8.270 nan 0.000 0.567 45 G N 0.517 109.303 108.800 -0.023 0.000 2.636 45 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.246 45 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.246 45 G C 0.752 175.633 174.900 -0.032 0.000 1.216 45 G CA -0.472 44.620 45.100 -0.012 0.000 0.854 45 G HN 0.123 nan 8.290 nan 0.000 0.572 46 E N 0.680 120.868 120.200 -0.020 0.000 2.130 46 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 46 E C 1.881 178.469 176.600 -0.020 0.000 0.998 46 E CA 1.367 57.756 56.400 -0.017 0.000 0.806 46 E CB -0.064 29.629 29.700 -0.011 0.000 0.738 46 E HN 0.530 nan 8.360 nan 0.000 0.459 47 D N 0.195 120.577 120.400 -0.029 0.000 2.117 47 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 47 D C 2.096 178.425 176.300 0.049 0.000 0.987 47 D CA 0.755 54.781 54.000 0.044 0.000 0.829 47 D CB -0.169 40.685 40.800 0.091 0.000 0.961 47 D HN 0.020 nan 8.370 nan 0.000 0.460 48 V N 0.790 120.606 119.914 -0.164 0.000 2.427 48 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 48 V C 2.529 178.588 176.094 -0.057 0.000 1.051 48 V CA 0.942 63.093 62.300 -0.248 0.000 1.048 48 V CB -0.393 31.258 31.823 -0.286 0.000 0.666 48 V HN 0.224 nan 8.190 nan 0.000 0.456 49 L N -0.294 120.909 121.223 -0.034 0.000 2.093 49 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 49 L C 2.619 179.496 176.870 0.012 0.000 1.085 49 L CA 1.439 56.275 54.840 -0.007 0.000 0.755 49 L CB -0.628 41.427 42.059 -0.007 0.000 0.904 49 L HN 0.305 nan 8.230 nan 0.000 0.435 50 S N -0.740 114.969 115.700 0.015 0.000 2.368 50 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 50 S C 2.022 176.639 174.600 0.028 0.000 1.030 50 S CA 1.821 60.023 58.200 0.002 0.000 0.999 50 S CB -0.274 62.919 63.200 -0.010 0.000 0.844 50 S HN 0.435 nan 8.310 nan 0.000 0.459 51 T N 2.679 117.295 114.554 0.103 0.000 2.708 51 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 51 T C 1.861 176.695 174.700 0.223 0.000 1.037 51 T CA 1.349 63.559 62.100 0.184 0.000 1.146 51 T CB -0.357 68.705 68.868 0.323 0.000 0.865 51 T HN 0.330 nan 8.240 nan 0.000 0.435 52 M N 0.702 120.388 119.600 0.143 0.000 2.080 52 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 52 M C 2.591 178.960 176.300 0.115 0.000 1.068 52 M CA 1.600 56.976 55.300 0.126 0.000 1.109 52 M CB -0.406 32.223 32.600 0.048 0.000 1.342 52 M HN 0.114 nan 8.290 nan 0.000 0.405 53 Q N 0.429 120.263 119.800 0.056 0.000 2.167 53 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 53 Q C 1.780 177.778 176.000 -0.003 0.000 0.970 53 Q CA 1.351 57.169 55.803 0.024 0.000 0.855 53 Q CB -0.330 28.408 28.738 0.001 0.000 0.911 53 Q HN 0.366 nan 8.270 nan 0.000 0.438 54 V N 0.048 119.941 119.914 -0.036 0.000 2.295 54 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 54 V C 1.804 177.770 176.094 -0.215 0.000 1.049 54 V CA 1.928 64.130 62.300 -0.162 0.000 1.024 54 V CB -0.617 31.043 31.823 -0.271 0.000 0.648 54 V HN 0.343 nan 8.190 nan 0.000 0.447 55 F N -0.067 119.858 119.950 -0.042 0.000 2.234 55 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 55 F C 2.586 178.369 175.800 -0.028 0.000 1.087 55 F CA 1.301 59.278 58.000 -0.039 0.000 1.340 55 F CB -0.343 38.627 39.000 -0.051 0.000 1.031 55 F HN -0.045 nan 8.300 nan 0.000 0.500 56 R N 0.150 120.726 120.500 0.126 0.000 2.120 56 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 56 R C 1.515 177.828 176.300 0.023 0.000 1.123 56 R CA 1.492 57.632 56.100 0.066 0.000 0.975 56 R CB -0.442 29.884 30.300 0.044 0.000 0.866 56 R HN 0.214 nan 8.270 nan 0.000 0.446 57 D N 0.201 120.596 120.400 -0.009 0.000 2.219 57 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 57 D C 1.020 177.287 176.300 -0.055 0.000 0.970 57 D CA 0.819 54.796 54.000 -0.038 0.000 0.851 57 D CB 0.142 40.907 40.800 -0.057 0.000 0.943 57 D HN 0.031 nan 8.370 nan 0.000 0.488 58 L N -0.581 120.614 121.223 -0.047 0.000 2.629 58 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 58 L C 1.643 178.521 176.870 0.014 0.000 1.151 58 L CA 0.324 55.143 54.840 -0.034 0.000 0.924 58 L CB -0.466 41.567 42.059 -0.044 0.000 1.137 58 L HN 0.145 nan 8.230 nan 0.000 0.457 59 G N -1.126 107.682 108.800 0.013 0.000 2.176 59 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 59 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 59 G C 0.324 175.253 174.900 0.048 0.000 0.979 59 G CA 0.175 45.288 45.100 0.022 0.000 0.641 59 G HN 0.134 nan 8.290 nan 0.000 0.530 60 V N 1.227 121.191 119.914 0.082 0.000 2.498 60 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 60 V C 0.668 176.796 176.094 0.056 0.000 1.048 60 V CA -0.404 61.947 62.300 0.084 0.000 0.967 60 V CB 1.540 33.444 31.823 0.135 0.000 0.988 60 V HN 0.371 nan 8.190 nan 0.000 0.473 61 E N 5.056 125.277 120.200 0.035 0.000 2.223 61 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 61 E C -0.840 175.769 176.600 0.015 0.000 1.046 61 E CA -0.060 56.353 56.400 0.023 0.000 0.857 61 E CB 1.027 30.737 29.700 0.016 0.000 1.055 61 E HN 0.526 nan 8.360 nan 0.000 0.409 62 I N 3.223 123.801 120.570 0.014 0.000 2.476 62 I HA 0.153 4.323 4.170 -0.000 0.000 0.281 62 I C -0.210 175.905 176.117 -0.004 0.000 1.040 62 I CA -0.399 60.902 61.300 0.002 0.000 1.094 62 I CB 1.505 39.511 38.000 0.011 0.000 1.219 62 I HN 0.454 nan 8.210 nan 0.000 0.450 63 E N 5.402 125.593 120.200 -0.014 0.000 2.191 63 E HA 0.200 4.550 4.350 -0.000 0.000 0.278 63 E C -1.218 175.364 176.600 -0.030 0.000 0.972 63 E CA -0.545 55.845 56.400 -0.017 0.000 0.804 63 E CB 1.606 31.297 29.700 -0.015 0.000 1.110 63 E HN 0.410 nan 8.360 nan 0.000 0.394 64 D N 4.644 125.030 120.400 -0.024 0.000 2.472 64 D HA 0.210 4.850 4.640 -0.000 0.000 0.234 64 D C -1.309 174.977 176.300 -0.023 0.000 1.088 64 D CA -0.346 53.636 54.000 -0.030 0.000 0.882 64 D CB 0.405 41.193 40.800 -0.021 0.000 1.037 64 D HN 0.302 nan 8.370 nan 0.000 0.520 65 K N 2.667 123.049 120.400 -0.030 0.000 2.397 65 K HA 0.269 4.589 4.320 -0.000 0.000 0.253 65 K C -0.657 175.934 176.600 -0.015 0.000 0.932 65 K CA -0.485 55.791 56.287 -0.018 0.000 0.795 65 K CB 0.934 33.425 32.500 -0.014 0.000 1.159 65 K HN 0.106 nan 8.250 nan 0.000 0.424 66 D N 3.298 123.696 120.400 -0.003 0.000 2.701 66 D HA -0.201 4.439 4.640 -0.000 0.000 0.235 66 D C 0.618 176.923 176.300 0.009 0.000 1.155 66 D CA 1.791 55.795 54.000 0.007 0.000 0.649 66 D CB -1.182 39.627 40.800 0.014 0.000 1.050 66 D HN 1.098 nan 8.370 nan 0.000 0.425 67 G N -2.222 106.578 108.800 -0.001 0.000 2.162 67 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 67 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 67 G C 0.290 175.170 174.900 -0.034 0.000 0.976 67 G CA 0.359 45.459 45.100 -0.000 0.000 0.655 67 G HN 0.628 nan 8.290 nan 0.000 0.533 68 V N 2.108 121.977 119.914 -0.076 0.000 2.495 68 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 68 V C 0.287 176.271 176.094 -0.183 0.000 1.031 68 V CA -1.195 60.982 62.300 -0.204 0.000 0.871 68 V CB 1.913 33.593 31.823 -0.238 0.000 0.988 68 V HN 0.204 nan 8.190 nan 0.000 0.432 69 I N 3.445 123.879 120.570 -0.226 0.000 2.331 69 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 69 I C 0.305 176.331 176.117 -0.152 0.000 0.998 69 I CA 0.165 61.378 61.300 -0.146 0.000 1.267 69 I CB 1.360 39.294 38.000 -0.110 0.000 1.386 69 I HN 0.582 nan 8.210 nan 0.000 0.476 70 T N 5.997 120.494 114.554 -0.094 0.000 2.809 70 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 70 T C -0.155 174.524 174.700 -0.036 0.000 0.992 70 T CA -0.438 61.622 62.100 -0.067 0.000 0.957 70 T CB 1.960 70.797 68.868 -0.053 0.000 0.942 70 T HN 0.224 nan 8.240 nan 0.000 0.439 71 V N 4.233 124.134 119.914 -0.021 0.000 2.495 71 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 71 V C -0.462 175.636 176.094 0.007 0.000 1.031 71 V CA -0.985 61.307 62.300 -0.012 0.000 0.871 71 V CB 1.912 33.719 31.823 -0.027 0.000 0.988 71 V HN 0.710 nan 8.190 nan 0.000 0.432 72 Q N 3.270 123.076 119.800 0.009 0.000 2.421 72 Q HA 0.360 4.700 4.340 -0.000 0.000 0.242 72 Q C 0.542 176.556 176.000 0.023 0.000 1.024 72 Q CA -0.121 55.693 55.803 0.019 0.000 0.891 72 Q CB 1.415 30.163 28.738 0.018 0.000 1.222 72 Q HN 0.923 nan 8.270 nan 0.000 0.483 73 G N 0.723 109.543 108.800 0.033 0.000 2.562 73 G HA2 0.200 4.160 3.960 -0.000 0.000 0.233 73 G HA3 0.200 4.160 3.960 -0.000 0.000 0.233 73 G C 0.800 175.723 174.900 0.039 0.000 1.266 73 G CA -0.181 44.941 45.100 0.036 0.000 0.852 73 G HN 0.505 nan 8.290 nan 0.000 0.581 74 V N 0.184 120.122 119.914 0.040 0.000 3.427 74 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 74 V C 1.387 177.512 176.094 0.051 0.000 1.412 74 V CA 0.893 63.222 62.300 0.048 0.000 1.086 74 V CB -0.623 31.235 31.823 0.059 0.000 0.964 74 V HN 1.972 nan 8.190 nan 0.000 0.439 75 G N 1.095 109.926 108.800 0.053 0.000 2.992 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.229 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.229 75 G C 0.305 175.240 174.900 0.059 0.000 1.969 75 G CA 0.472 45.606 45.100 0.056 0.000 1.603 75 G HN 1.131 nan 8.290 nan 0.000 0.573 76 M N -1.094 118.537 119.600 0.052 0.000 2.896 76 M HA 0.474 4.954 4.480 -0.000 0.000 0.471 76 M C 0.618 176.943 176.300 0.041 0.000 1.363 76 M CA 1.374 56.703 55.300 0.049 0.000 1.054 76 M CB -0.465 32.170 32.600 0.060 0.000 2.325 76 M HN 2.001 nan 8.290 nan 0.000 0.885 77 A N -0.105 122.742 122.820 0.044 0.000 2.610 77 A HA 0.814 5.134 4.320 -0.000 0.000 0.290 77 A C 1.064 178.682 177.584 0.057 0.000 1.001 77 A CA 0.198 52.260 52.037 0.041 0.000 1.004 77 A CB -0.520 18.500 19.000 0.034 0.000 1.220 77 A HN 0.680 nan 8.150 nan 0.000 0.507 78 G N -0.493 108.346 108.800 0.066 0.000 3.159 78 G HA2 0.381 4.341 3.960 -0.000 0.000 0.232 78 G HA3 0.381 4.341 3.960 -0.000 0.000 0.232 78 G C 0.287 175.246 174.900 0.099 0.000 1.116 78 G CA 0.015 45.160 45.100 0.075 0.000 0.767 78 G HN 0.272 nan 8.290 nan 0.000 0.547 79 L N 1.223 122.521 121.223 0.126 0.000 2.426 79 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 79 L C 0.309 177.314 176.870 0.225 0.000 1.169 79 L CA 0.296 55.235 54.840 0.165 0.000 0.836 79 L CB 0.642 42.808 42.059 0.178 0.000 1.112 79 L HN 0.088 nan 8.230 nan 0.000 0.465 80 K N 1.299 121.775 120.400 0.126 0.000 2.281 80 K HA 0.713 5.033 4.320 -0.000 0.000 0.242 80 K C -0.452 175.915 176.600 -0.389 0.000 0.971 80 K CA -0.949 55.330 56.287 -0.013 0.000 0.834 80 K CB 1.634 34.102 32.500 -0.052 0.000 1.181 80 K HN 0.663 nan 8.250 nan 0.000 0.435 81 A N 3.099 125.321 122.820 -0.996 0.000 2.546 81 A HA 0.157 4.477 4.320 -0.000 0.000 0.243 81 A C -1.934 175.323 177.584 -0.544 0.000 1.063 81 A CA -0.627 50.587 52.037 -1.371 0.000 0.757 81 A CB -0.705 17.612 19.000 -1.138 0.000 0.991 81 A HN 0.422 nan 8.150 nan 0.000 0.503 82 P HA 0.123 nan 4.420 nan 0.000 0.277 82 P C 0.356 177.572 177.300 -0.139 0.000 1.240 82 P CA -0.361 62.631 63.100 -0.181 0.000 0.798 82 P CB 0.971 32.604 31.700 -0.111 0.000 0.979 83 Q N 1.812 121.558 119.800 -0.090 0.000 2.079 83 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 83 Q C -0.008 175.967 176.000 -0.040 0.000 0.974 83 Q CA 1.706 57.471 55.803 -0.064 0.000 0.840 83 Q CB -0.599 28.113 28.738 -0.043 0.000 0.898 83 Q HN 0.420 nan 8.270 nan 0.000 0.430 84 N N -0.146 118.543 118.700 -0.019 0.000 2.701 84 N HA 0.568 5.308 4.740 -0.000 0.000 0.290 84 N C -1.045 174.493 175.510 0.046 0.000 1.338 84 N CA -0.146 52.912 53.050 0.013 0.000 0.799 84 N CB 1.175 39.682 38.487 0.033 0.000 1.491 84 N HN 0.282 nan 8.380 nan 0.000 0.540 85 A N 0.462 123.346 122.820 0.106 0.000 2.483 85 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 85 A C 0.200 177.924 177.584 0.233 0.000 1.070 85 A CA -0.083 52.071 52.037 0.196 0.000 0.770 85 A CB -0.313 18.853 19.000 0.277 0.000 1.008 85 A HN 0.523 nan 8.150 nan 0.000 0.497 86 L N 2.547 123.829 121.223 0.099 0.000 2.313 86 L HA 0.137 4.477 4.340 -0.000 0.000 0.282 86 L C 0.525 177.183 176.870 -0.353 0.000 1.092 86 L CA -0.449 54.345 54.840 -0.078 0.000 0.831 86 L CB 0.219 42.208 42.059 -0.116 0.000 1.159 86 L HN 0.700 nan 8.230 nan 0.000 0.442 87 N N 4.574 122.986 118.700 -0.480 0.000 2.415 87 N HA 0.140 4.880 4.740 -0.000 0.000 0.246 87 N C 0.482 175.678 175.510 -0.523 0.000 1.078 87 N CA -0.277 52.212 53.050 -0.935 0.000 0.942 87 N CB 1.033 39.203 38.487 -0.529 0.000 1.140 87 N HN 0.545 nan 8.380 nan 0.000 0.501 88 M N 1.918 121.208 119.600 -0.517 0.000 2.556 88 M HA 0.138 4.618 4.480 -0.000 0.000 0.245 88 M C 1.479 177.669 176.300 -0.185 0.000 1.128 88 M CA 0.131 55.271 55.300 -0.267 0.000 1.069 88 M CB -1.345 31.129 32.600 -0.209 0.000 1.469 88 M HN 0.657 nan 8.290 nan 0.000 0.494 89 G N 2.316 110.987 108.800 -0.216 0.000 2.665 89 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.326 89 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.326 89 G C 0.721 175.592 174.900 -0.049 0.000 1.231 89 G CA 0.710 45.751 45.100 -0.099 0.000 0.992 89 G HN 0.501 nan 8.290 nan 0.000 0.549 90 N N 0.943 119.627 118.700 -0.027 0.000 2.205 90 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 90 N C 0.514 176.017 175.510 -0.011 0.000 1.128 90 N CA 0.924 53.969 53.050 -0.008 0.000 0.867 90 N CB 0.159 38.644 38.487 -0.005 0.000 0.996 90 N HN 0.448 nan 8.380 nan 0.000 0.503 91 S N -0.335 115.353 115.700 -0.020 0.000 2.411 91 S HA 0.340 4.810 4.470 -0.000 0.000 0.304 91 S C 1.256 175.825 174.600 -0.052 0.000 1.098 91 S CA -0.527 57.663 58.200 -0.017 0.000 1.068 91 S CB 0.680 63.895 63.200 0.025 0.000 1.032 91 S HN 0.389 nan 8.310 nan 0.000 0.511 92 G N 3.436 112.214 108.800 -0.036 0.000 2.403 92 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 92 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 92 G C 1.324 176.176 174.900 -0.080 0.000 1.154 92 G CA 0.977 46.053 45.100 -0.040 0.000 0.784 92 G HN 0.668 nan 8.290 nan 0.000 0.538 93 T N 1.347 115.821 114.554 -0.132 0.000 2.720 93 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 93 T C 2.845 177.374 174.700 -0.286 0.000 1.037 93 T CA 1.583 63.545 62.100 -0.230 0.000 1.144 93 T CB -0.237 68.384 68.868 -0.412 0.000 0.864 93 T HN 0.264 nan 8.240 nan 0.000 0.444 94 S N 0.982 116.493 115.700 -0.315 0.000 2.343 94 S HA 0.004 4.474 4.470 -0.000 0.000 0.219 94 S C 2.009 176.529 174.600 -0.134 0.000 1.033 94 S CA 0.951 59.031 58.200 -0.200 0.000 1.014 94 S CB -0.455 62.679 63.200 -0.109 0.000 0.915 94 S HN 0.436 nan 8.310 nan 0.000 0.435 95 I N 1.409 121.911 120.570 -0.115 0.000 2.252 95 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 95 I C 2.514 178.588 176.117 -0.073 0.000 1.102 95 I CA 1.235 62.478 61.300 -0.095 0.000 1.385 95 I CB -0.036 37.916 38.000 -0.079 0.000 1.064 95 I HN 0.200 nan 8.210 nan 0.000 0.414 96 R N 0.359 120.823 120.500 -0.059 0.000 2.066 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 96 R C 2.242 178.535 176.300 -0.011 0.000 1.131 96 R CA 1.282 57.362 56.100 -0.032 0.000 0.955 96 R CB -0.490 29.797 30.300 -0.020 0.000 0.851 96 R HN 0.395 nan 8.270 nan 0.000 0.432 97 L N 0.553 121.772 121.223 -0.006 0.000 2.056 97 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 97 L C 2.441 179.304 176.870 -0.012 0.000 1.078 97 L CA 1.242 56.122 54.840 0.067 0.000 0.749 97 L CB -0.474 41.636 42.059 0.086 0.000 0.901 97 L HN 0.168 nan 8.230 nan 0.000 0.433 98 I N -0.662 119.858 120.570 -0.083 0.000 2.614 98 I HA -0.195 3.975 4.170 -0.000 0.000 0.258 98 I C 2.520 178.572 176.117 -0.109 0.000 1.189 98 I CA 0.588 61.808 61.300 -0.133 0.000 1.462 98 I CB -0.141 37.741 38.000 -0.197 0.000 1.092 98 I HN 0.154 nan 8.210 nan 0.000 0.442 99 S N 0.824 116.481 115.700 -0.072 0.000 2.382 99 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 99 S C 2.107 176.679 174.600 -0.047 0.000 1.027 99 S CA 1.455 59.617 58.200 -0.063 0.000 0.991 99 S CB -0.452 62.718 63.200 -0.049 0.000 0.823 99 S HN 0.646 nan 8.310 nan 0.000 0.469 100 G N 0.728 109.525 108.800 -0.005 0.000 2.430 100 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 100 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 100 G C 1.399 176.319 174.900 0.033 0.000 1.146 100 G CA 0.523 45.645 45.100 0.037 0.000 0.793 100 G HN 0.408 nan 8.290 nan 0.000 0.537 101 V N 0.984 120.879 119.914 -0.030 0.000 2.343 101 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 101 V C 2.567 178.617 176.094 -0.073 0.000 1.051 101 V CA 1.207 63.451 62.300 -0.093 0.000 1.036 101 V CB -0.278 31.445 31.823 -0.166 0.000 0.654 101 V HN 0.325 nan 8.190 nan 0.000 0.451 102 L N 0.134 121.297 121.223 -0.100 0.000 2.627 102 L HA 0.145 4.485 4.340 -0.000 0.000 0.233 102 L C 2.402 179.179 176.870 -0.155 0.000 1.144 102 L CA 0.449 55.204 54.840 -0.141 0.000 0.892 102 L CB -0.648 41.319 42.059 -0.154 0.000 1.039 102 L HN 0.309 nan 8.230 nan 0.000 0.442 103 A N 0.576 123.337 122.820 -0.098 0.000 1.986 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 103 A C 2.106 179.626 177.584 -0.108 0.000 1.171 103 A CA 1.860 53.843 52.037 -0.089 0.000 0.640 103 A CB -0.652 18.319 19.000 -0.049 0.000 0.811 103 A HN 0.453 nan 8.150 nan 0.000 0.451 104 G N -1.446 107.288 108.800 -0.109 0.000 3.337 104 G HA2 0.447 4.407 3.960 -0.000 0.000 0.246 104 G HA3 0.447 4.407 3.960 -0.000 0.000 0.246 104 G C 0.409 175.201 174.900 -0.180 0.000 1.131 104 G CA 0.511 45.546 45.100 -0.109 0.000 0.773 104 G HN 0.741 nan 8.290 nan 0.000 0.544 105 A N 0.646 123.274 122.820 -0.321 0.000 2.404 105 A HA 0.403 4.723 4.320 -0.000 0.000 0.273 105 A C 0.113 177.325 177.584 -0.620 0.000 1.144 105 A CA -0.287 51.365 52.037 -0.641 0.000 0.806 105 A CB 0.399 18.694 19.000 -1.175 0.000 1.080 105 A HN 0.089 nan 8.150 nan 0.000 0.509 106 D N 2.612 122.782 120.400 -0.383 0.000 3.085 106 D HA 0.403 5.043 4.640 -0.000 0.000 0.243 106 D C -0.650 175.647 176.300 -0.006 0.000 1.232 106 D CA 0.440 54.353 54.000 -0.145 0.000 0.913 106 D CB -0.831 39.964 40.800 -0.009 0.000 1.108 106 D HN 0.380 nan 8.370 nan 0.000 0.468 107 F N -1.923 118.019 119.950 -0.014 0.000 2.773 107 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 107 F C -0.974 174.816 175.800 -0.018 0.000 1.160 107 F CA -1.461 56.530 58.000 -0.015 0.000 0.920 107 F CB 0.884 39.875 39.000 -0.016 0.000 1.323 107 F HN -0.216 nan 8.300 nan 0.000 0.457 108 E N 1.362 121.741 120.200 0.298 0.000 2.166 108 E HA 0.650 5.000 4.350 -0.000 0.000 0.275 108 E C -1.897 174.846 176.600 0.239 0.000 0.941 108 E CA -0.951 55.553 56.400 0.173 0.000 0.784 108 E CB 2.293 32.045 29.700 0.086 0.000 1.115 108 E HN 0.739 nan 8.360 nan 0.000 0.399 109 V N 3.331 123.355 119.914 0.183 0.000 3.001 109 V HA 0.457 4.577 4.120 -0.000 0.000 0.314 109 V C -1.190 174.954 176.094 0.084 0.000 1.099 109 V CA -0.558 61.835 62.300 0.155 0.000 0.989 109 V CB 2.051 34.002 31.823 0.215 0.000 1.040 109 V HN 0.859 nan 8.190 nan 0.000 0.434 110 E N 4.143 124.391 120.200 0.080 0.000 2.195 110 E HA 0.637 4.987 4.350 -0.000 0.000 0.271 110 E C -1.369 175.298 176.600 0.112 0.000 0.923 110 E CA -0.775 55.677 56.400 0.087 0.000 0.790 110 E CB 1.814 31.568 29.700 0.090 0.000 1.155 110 E HN 0.720 nan 8.360 nan 0.000 0.402 111 M N 4.921 124.582 119.600 0.103 0.000 2.204 111 M HA 0.367 4.847 4.480 -0.000 0.000 0.293 111 M C -1.176 175.198 176.300 0.124 0.000 0.994 111 M CA -0.870 54.463 55.300 0.055 0.000 0.925 111 M CB 1.156 33.739 32.600 -0.028 0.000 1.577 111 M HN 0.431 nan 8.290 nan 0.000 0.439 112 F N 0.458 120.395 119.950 -0.022 0.000 2.639 112 F HA 1.084 5.611 4.527 -0.000 0.000 0.339 112 F C -0.121 175.672 175.800 -0.013 0.000 1.071 112 F CA -0.954 57.037 58.000 -0.015 0.000 0.994 112 F CB 1.245 40.238 39.000 -0.012 0.000 1.341 112 F HN 0.534 nan 8.300 nan 0.000 0.498 113 G N -0.289 108.577 108.800 0.109 0.000 2.788 113 G HA2 0.476 4.436 3.960 -0.000 0.000 0.293 113 G HA3 0.476 4.436 3.960 -0.000 0.000 0.293 113 G C -1.901 173.070 174.900 0.119 0.000 1.392 113 G CA -0.642 44.459 45.100 0.001 0.000 0.810 113 G HN 0.901 nan 8.290 nan 0.000 0.508 114 D N -1.130 119.310 120.400 0.067 0.000 2.398 114 D HA 0.150 4.790 4.640 -0.000 0.000 0.264 114 D C 1.217 177.561 176.300 0.074 0.000 1.263 114 D CA 0.205 54.255 54.000 0.084 0.000 1.037 114 D CB 0.308 41.145 40.800 0.060 0.000 1.101 114 D HN 0.359 nan 8.370 nan 0.000 0.551 115 D N -0.927 119.513 120.400 0.068 0.000 2.149 115 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 115 D C 1.771 178.102 176.300 0.051 0.000 0.990 115 D CA 1.906 55.941 54.000 0.058 0.000 0.839 115 D CB -0.784 40.052 40.800 0.060 0.000 0.948 115 D HN 0.299 nan 8.370 nan 0.000 0.460 116 S N -0.369 115.366 115.700 0.057 0.000 2.345 116 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 116 S C 2.057 176.681 174.600 0.040 0.000 1.031 116 S CA 0.463 58.695 58.200 0.054 0.000 0.996 116 S CB -0.551 62.691 63.200 0.070 0.000 0.882 116 S HN 0.326 nan 8.310 nan 0.000 0.445 117 L N 1.281 122.526 121.223 0.036 0.000 2.083 117 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 117 L C 2.305 179.190 176.870 0.025 0.000 1.083 117 L CA 1.553 56.408 54.840 0.024 0.000 0.752 117 L CB -0.623 41.441 42.059 0.009 0.000 0.899 117 L HN 0.366 nan 8.230 nan 0.000 0.433 118 S N -0.431 115.291 115.700 0.036 0.000 2.500 118 S HA -0.155 4.315 4.470 -0.000 0.000 0.239 118 S C 1.491 176.105 174.600 0.023 0.000 0.989 118 S CA 1.008 59.230 58.200 0.037 0.000 0.951 118 S CB -0.109 63.121 63.200 0.049 0.000 0.759 118 S HN 0.412 nan 8.310 nan 0.000 0.523 119 K N 0.463 120.873 120.400 0.018 0.000 2.372 119 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 119 K C 0.060 176.663 176.600 0.006 0.000 1.022 119 K CA 0.038 56.330 56.287 0.007 0.000 1.125 119 K CB 0.460 32.960 32.500 -0.001 0.000 0.855 119 K HN 0.185 nan 8.250 nan 0.000 0.524 120 R N 1.957 122.463 120.500 0.010 0.000 2.407 120 R HA 0.234 4.574 4.340 -0.000 0.000 0.303 120 R C -2.582 173.722 176.300 0.006 0.000 0.981 120 R CA -2.115 53.989 56.100 0.008 0.000 0.905 120 R CB 0.802 31.109 30.300 0.012 0.000 1.099 120 R HN -0.067 nan 8.270 nan 0.000 0.459 121 P HA 0.021 nan 4.420 nan 0.000 0.271 121 P C -0.228 177.073 177.300 0.002 0.000 1.220 121 P CA 0.069 63.172 63.100 0.004 0.000 0.768 121 P CB 0.915 32.618 31.700 0.006 0.000 0.848 122 M N 1.660 121.259 119.600 -0.001 0.000 2.313 122 M HA 0.025 4.505 4.480 -0.000 0.000 0.273 122 M C 1.076 177.370 176.300 -0.010 0.000 1.049 122 M CA 0.315 55.611 55.300 -0.007 0.000 1.004 122 M CB -0.800 31.793 32.600 -0.011 0.000 1.461 122 M HN 0.304 nan 8.290 nan 0.000 0.514 123 D N 1.670 122.068 120.400 -0.004 0.000 2.149 123 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 123 D C 1.710 178.009 176.300 -0.002 0.000 0.990 123 D CA 1.338 55.336 54.000 -0.004 0.000 0.839 123 D CB -0.729 40.074 40.800 0.005 0.000 0.948 123 D HN 0.528 nan 8.370 nan 0.000 0.460 124 R N 0.326 120.832 120.500 0.009 0.000 2.200 124 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 124 R C 1.937 178.232 176.300 -0.008 0.000 1.127 124 R CA 1.097 57.213 56.100 0.026 0.000 0.989 124 R CB -0.524 29.797 30.300 0.035 0.000 0.869 124 R HN 0.269 nan 8.270 nan 0.000 0.459 125 V N 1.216 121.111 119.914 -0.032 0.000 3.212 125 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 125 V C 2.212 178.253 176.094 -0.089 0.000 1.151 125 V CA 1.417 63.679 62.300 -0.064 0.000 1.119 125 V CB 0.674 32.474 31.823 -0.039 0.000 0.838 125 V HN 0.633 nan 8.190 nan 0.000 0.470 126 T N -1.263 113.253 114.554 -0.063 0.000 2.821 126 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 126 T C 1.954 176.605 174.700 -0.083 0.000 1.046 126 T CA 1.874 63.936 62.100 -0.064 0.000 1.139 126 T CB -0.523 68.322 68.868 -0.039 0.000 0.871 126 T HN 0.397 nan 8.240 nan 0.000 0.454 127 L N 2.327 123.500 121.223 -0.083 0.000 1.970 127 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 127 L C -0.236 176.526 176.870 -0.180 0.000 1.071 127 L CA 1.813 56.601 54.840 -0.087 0.000 0.751 127 L CB -0.968 41.072 42.059 -0.031 0.000 0.889 127 L HN 0.217 nan 8.230 nan 0.000 0.432 128 P HA -0.170 nan 4.420 nan 0.000 0.217 128 P C 1.897 179.034 177.300 -0.273 0.000 1.151 128 P CA 1.101 63.874 63.100 -0.544 0.000 0.828 128 P CB -0.042 31.010 31.700 -1.079 0.000 0.788 129 L N 0.434 121.538 121.223 -0.200 0.000 2.083 129 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 129 L C 2.464 179.279 176.870 -0.090 0.000 1.083 129 L CA 1.828 56.594 54.840 -0.123 0.000 0.752 129 L CB -1.381 40.620 42.059 -0.097 0.000 0.899 129 L HN -0.076 nan 8.230 nan 0.000 0.433 130 K N -0.791 119.559 120.400 -0.084 0.000 2.211 130 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 130 K C 1.924 178.497 176.600 -0.045 0.000 1.050 130 K CA 0.808 57.062 56.287 -0.056 0.000 0.945 130 K CB -0.018 32.455 32.500 -0.045 0.000 0.732 130 K HN 0.299 nan 8.250 nan 0.000 0.451 131 K N 0.243 120.610 120.400 -0.055 0.000 2.283 131 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 131 K C 1.750 178.340 176.600 -0.016 0.000 1.048 131 K CA 0.982 57.254 56.287 -0.026 0.000 0.948 131 K CB 0.055 32.544 32.500 -0.019 0.000 0.742 131 K HN 0.171 nan 8.250 nan 0.000 0.458 132 M N -0.972 118.608 119.600 -0.033 0.000 2.541 132 M HA 0.077 4.557 4.480 -0.000 0.000 0.252 132 M C 0.899 177.185 176.300 -0.023 0.000 1.125 132 M CA 0.725 56.011 55.300 -0.023 0.000 1.091 132 M CB 0.832 33.410 32.600 -0.036 0.000 1.420 132 M HN 0.386 nan 8.290 nan 0.000 0.486 133 G N 0.420 109.204 108.800 -0.028 0.000 2.175 133 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.182 133 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.182 133 G C -0.057 174.820 174.900 -0.038 0.000 1.003 133 G CA -0.538 44.545 45.100 -0.027 0.000 0.666 133 G HN 0.240 nan 8.290 nan 0.000 0.506 134 V N 1.187 121.073 119.914 -0.047 0.000 2.546 134 V HA 0.660 4.780 4.120 -0.000 0.000 0.284 134 V C 0.882 176.947 176.094 -0.048 0.000 1.050 134 V CA 0.361 62.627 62.300 -0.056 0.000 0.981 134 V CB 1.724 33.507 31.823 -0.066 0.000 0.990 134 V HN 0.461 nan 8.190 nan 0.000 0.474 135 S N 5.746 121.417 115.700 -0.047 0.000 2.420 135 S HA 0.727 5.197 4.470 -0.000 0.000 0.313 135 S C -0.739 173.840 174.600 -0.035 0.000 1.079 135 S CA -0.502 57.677 58.200 -0.035 0.000 1.104 135 S CB -0.271 62.912 63.200 -0.028 0.000 0.969 135 S HN 0.521 nan 8.310 nan 0.000 0.471 136 I N 3.874 124.425 120.570 -0.032 0.000 2.607 136 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 136 I C -0.646 175.459 176.117 -0.021 0.000 1.129 136 I CA -0.611 60.672 61.300 -0.028 0.000 1.042 136 I CB 2.485 40.462 38.000 -0.037 0.000 1.242 136 I HN 0.661 nan 8.210 nan 0.000 0.421 137 S N 2.887 118.579 115.700 -0.013 0.000 2.550 137 S HA 0.934 5.404 4.470 -0.000 0.000 0.270 137 S C -0.655 173.944 174.600 -0.002 0.000 1.145 137 S CA -0.534 57.661 58.200 -0.008 0.000 0.852 137 S CB 2.270 65.467 63.200 -0.006 0.000 1.119 137 S HN 0.929 nan 8.310 nan 0.000 0.465 138 G N 0.471 109.271 108.800 -0.001 0.000 3.247 138 G HA2 0.612 4.572 3.960 -0.000 0.000 0.226 138 G HA3 0.612 4.572 3.960 -0.000 0.000 0.226 138 G C -1.511 173.392 174.900 0.005 0.000 1.220 138 G CA -0.718 44.385 45.100 0.005 0.000 0.875 138 G HN 0.647 nan 8.290 nan 0.000 0.606 139 Q N 1.509 121.313 119.800 0.007 0.000 2.274 139 Q HA 0.485 4.825 4.340 -0.000 0.000 0.256 139 Q C 0.612 176.614 176.000 0.003 0.000 0.927 139 Q CA 0.413 56.219 55.803 0.005 0.000 0.939 139 Q CB 0.659 29.401 28.738 0.007 0.000 1.201 139 Q HN 1.357 nan 8.270 nan 0.000 0.426 140 T N -0.506 114.049 114.554 0.001 0.000 0.541 140 T HA -0.228 4.122 4.350 -0.000 0.000 0.774 140 T C 0.785 175.485 174.700 0.000 0.000 0.992 140 T CA 0.878 62.978 62.100 0.000 0.000 4.077 140 T CB -0.564 68.304 68.868 0.000 0.000 2.303 140 T HN 0.736 nan 8.240 nan 0.000 0.398 141 E N 0.404 120.604 120.200 0.000 0.000 2.401 141 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 141 E C 1.931 178.532 176.600 0.002 0.000 1.023 141 E CA 1.265 57.666 56.400 0.001 0.000 0.859 141 E CB -0.226 29.475 29.700 0.002 0.000 0.780 141 E HN 0.672 nan 8.360 nan 0.000 0.523 142 R N 0.792 121.294 120.500 0.002 0.000 2.317 142 R HA 0.026 4.366 4.340 -0.000 0.000 0.208 142 R C -0.372 175.929 176.300 0.002 0.000 0.914 142 R CA 0.348 56.450 56.100 0.003 0.000 1.060 142 R CB -0.170 30.132 30.300 0.003 0.000 1.015 142 R HN 0.103 nan 8.270 nan 0.000 0.498 143 D N 1.543 121.943 120.400 0.001 0.000 2.803 143 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 143 D C -0.769 175.533 176.300 0.002 0.000 1.182 143 D CA 0.881 54.880 54.000 -0.000 0.000 0.726 143 D CB -0.769 40.028 40.800 -0.005 0.000 0.987 143 D HN 0.016 nan 8.370 nan 0.000 0.412 144 L N 0.282 121.508 121.223 0.005 0.000 2.417 144 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 144 L C -1.555 175.324 176.870 0.016 0.000 1.158 144 L CA -1.187 53.658 54.840 0.009 0.000 0.819 144 L CB -0.353 41.711 42.059 0.010 0.000 1.112 144 L HN -0.081 nan 8.230 nan 0.000 0.458 145 P HA 0.105 nan 4.420 nan 0.000 0.270 145 P C -2.506 174.824 177.300 0.049 0.000 1.223 145 P CA -0.853 62.269 63.100 0.037 0.000 0.785 145 P CB -0.167 31.557 31.700 0.040 0.000 0.923 146 P HA 0.145 nan 4.420 nan 0.000 0.275 146 P C -0.898 176.434 177.300 0.053 0.000 1.228 146 P CA 0.418 63.572 63.100 0.090 0.000 0.786 146 P CB 0.679 32.443 31.700 0.106 0.000 0.927 147 L N 2.845 124.098 121.223 0.050 0.000 2.322 147 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 147 L C 0.955 177.842 176.870 0.030 0.000 1.012 147 L CA -0.933 53.922 54.840 0.026 0.000 0.815 147 L CB 1.648 43.712 42.059 0.007 0.000 1.295 147 L HN 0.300 nan 8.230 nan 0.000 0.438 148 R N 2.076 122.586 120.500 0.017 0.000 2.476 148 R HA 0.617 4.957 4.340 -0.000 0.000 0.305 148 R C -1.496 174.806 176.300 0.003 0.000 0.965 148 R CA -0.586 55.525 56.100 0.018 0.000 0.867 148 R CB 2.209 32.519 30.300 0.017 0.000 1.176 148 R HN 0.470 nan 8.270 nan 0.000 0.447 149 L N 2.937 124.161 121.223 0.001 0.000 2.385 149 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 149 L C -1.278 175.569 176.870 -0.038 0.000 0.990 149 L CA -0.602 54.222 54.840 -0.027 0.000 0.821 149 L CB 1.536 43.569 42.059 -0.044 0.000 1.279 149 L HN 0.501 nan 8.230 nan 0.000 0.412 150 K N 3.921 124.286 120.400 -0.058 0.000 2.535 150 K HA 0.574 4.894 4.320 -0.000 0.000 0.253 150 K C -0.193 176.336 176.600 -0.119 0.000 0.953 150 K CA -0.497 55.741 56.287 -0.082 0.000 0.863 150 K CB 1.613 34.090 32.500 -0.038 0.000 1.111 150 K HN 0.790 nan 8.250 nan 0.000 0.431 151 G N 1.221 109.901 108.800 -0.200 0.000 2.535 151 G HA2 0.413 4.373 3.960 -0.000 0.000 0.282 151 G HA3 0.413 4.373 3.960 -0.000 0.000 0.282 151 G C -0.611 174.207 174.900 -0.137 0.000 1.350 151 G CA -0.349 44.642 45.100 -0.181 0.000 1.039 151 G HN 0.629 nan 8.290 nan 0.000 0.509 152 T N -2.963 111.526 114.554 -0.109 0.000 2.923 152 T HA 0.431 4.781 4.350 -0.000 0.000 0.311 152 T C 0.276 174.941 174.700 -0.059 0.000 1.183 152 T CA -0.930 61.127 62.100 -0.072 0.000 1.020 152 T CB 2.262 71.100 68.868 -0.049 0.000 1.165 152 T HN 0.219 nan 8.240 nan 0.000 0.482 153 K N 1.024 121.400 120.400 -0.041 0.000 2.486 153 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 153 K C 0.208 176.798 176.600 -0.016 0.000 1.033 153 K CA 0.305 56.577 56.287 -0.026 0.000 1.004 153 K CB -0.113 32.379 32.500 -0.013 0.000 0.798 153 K HN 0.525 nan 8.250 nan 0.000 0.495 154 N N 1.203 119.892 118.700 -0.018 0.000 2.761 154 N HA 0.119 4.859 4.740 -0.000 0.000 0.317 154 N C -0.342 175.161 175.510 -0.011 0.000 1.546 154 N CA -0.101 52.943 53.050 -0.010 0.000 1.015 154 N CB 0.502 38.984 38.487 -0.007 0.000 1.343 154 N HN 0.061 nan 8.380 nan 0.000 0.504 155 L N 1.263 122.477 121.223 -0.014 0.000 2.462 155 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 155 L C 0.853 177.721 176.870 -0.002 0.000 1.166 155 L CA 0.247 55.078 54.840 -0.014 0.000 0.880 155 L CB 0.562 42.610 42.059 -0.018 0.000 1.142 155 L HN 0.020 nan 8.230 nan 0.000 0.473 156 R N 5.392 125.893 120.500 0.002 0.000 2.404 156 R HA 0.362 4.702 4.340 -0.000 0.000 0.291 156 R C -2.208 174.105 176.300 0.022 0.000 1.025 156 R CA -1.770 54.341 56.100 0.018 0.000 0.991 156 R CB 0.771 31.085 30.300 0.025 0.000 1.053 156 R HN 0.401 nan 8.270 nan 0.000 0.479 157 P HA -0.031 nan 4.420 nan 0.000 0.268 157 P C -0.645 176.667 177.300 0.020 0.000 1.208 157 P CA -0.071 63.036 63.100 0.012 0.000 0.777 157 P CB 0.658 32.373 31.700 0.026 0.000 0.875 158 I N 2.158 122.688 120.570 -0.067 0.000 2.412 158 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 158 I C -0.666 175.344 176.117 -0.177 0.000 0.987 158 I CA -0.823 60.453 61.300 -0.040 0.000 1.180 158 I CB 0.867 38.841 38.000 -0.044 0.000 1.340 158 I HN 0.263 nan 8.210 nan 0.000 0.455 159 H N 7.023 126.136 119.070 0.071 0.000 2.887 159 H HA 0.445 5.001 4.556 -0.000 0.000 0.300 159 H C -1.703 173.722 175.328 0.162 0.000 1.038 159 H CA -0.257 55.840 56.048 0.082 0.000 1.352 159 H CB 0.850 30.642 29.762 0.050 0.000 1.473 159 H HN 0.569 nan 8.280 nan 0.000 0.503 160 Y N 1.220 121.541 120.300 0.035 0.000 2.470 160 Y HA 0.334 4.884 4.550 -0.000 0.000 0.341 160 Y C -1.061 174.837 175.900 -0.003 0.000 1.021 160 Y CA -0.828 57.282 58.100 0.017 0.000 1.025 160 Y CB 1.758 40.218 38.460 -0.001 0.000 1.266 160 Y HN 0.406 nan 8.280 nan 0.000 0.448 161 E N 5.672 125.570 120.200 -0.504 0.000 2.073 161 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 161 E C -1.406 174.792 176.600 -0.670 0.000 0.917 161 E CA -0.677 55.479 56.400 -0.406 0.000 0.757 161 E CB 0.989 30.525 29.700 -0.274 0.000 1.111 161 E HN 0.684 nan 8.360 nan 0.000 0.410 162 L N 6.856 127.851 121.223 -0.379 0.000 2.540 162 L HA 0.042 4.382 4.340 -0.000 0.000 0.276 162 L C -1.176 175.577 176.870 -0.196 0.000 1.212 162 L CA -0.273 54.427 54.840 -0.233 0.000 0.893 162 L CB 0.180 42.223 42.059 -0.026 0.000 1.138 162 L HN 0.394 nan 8.230 nan 0.000 0.491 163 P HA 0.082 nan 4.420 nan 0.000 0.251 163 P C -0.242 177.034 177.300 -0.040 0.000 1.223 163 P CA 0.595 63.644 63.100 -0.086 0.000 0.796 163 P CB 0.249 31.918 31.700 -0.052 0.000 1.068 164 I N -5.327 115.231 120.570 -0.020 0.000 2.969 164 I HA 0.740 4.910 4.170 -0.000 0.000 0.307 164 I C -0.560 175.550 176.117 -0.012 0.000 1.149 164 I CA -1.922 59.373 61.300 -0.009 0.000 1.008 164 I CB 2.220 40.227 38.000 0.011 0.000 1.232 164 I HN -0.393 nan 8.210 nan 0.000 0.435 165 A N 2.791 125.603 122.820 -0.013 0.000 3.063 165 A HA 0.444 4.764 4.320 -0.000 0.000 0.263 165 A C 0.252 177.837 177.584 0.003 0.000 1.736 165 A CA -0.044 51.985 52.037 -0.014 0.000 1.408 165 A CB -0.863 18.129 19.000 -0.013 0.000 1.108 165 A HN 0.647 nan 8.150 nan 0.000 0.621 166 S N 0.590 116.295 115.700 0.010 0.000 2.449 166 S HA 0.566 5.036 4.470 -0.000 0.000 0.310 166 S C 1.036 175.648 174.600 0.020 0.000 1.096 166 S CA 0.028 58.240 58.200 0.020 0.000 1.095 166 S CB 1.309 64.526 63.200 0.028 0.000 1.007 166 S HN 0.905 nan 8.310 nan 0.000 0.474 167 A N 4.270 127.104 122.820 0.024 0.000 1.975 167 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 167 A C 1.949 179.550 177.584 0.029 0.000 1.170 167 A CA 0.757 52.808 52.037 0.023 0.000 0.656 167 A CB -0.447 18.572 19.000 0.033 0.000 0.821 167 A HN 0.897 nan 8.150 nan 0.000 0.449 168 Q N -0.375 119.446 119.800 0.035 0.000 2.084 168 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 168 Q C 2.090 178.106 176.000 0.027 0.000 0.978 168 Q CA 1.646 57.470 55.803 0.035 0.000 0.844 168 Q CB -0.341 28.412 28.738 0.024 0.000 0.898 168 Q HN 0.464 nan 8.270 nan 0.000 0.426 169 V N 1.601 121.530 119.914 0.025 0.000 2.343 169 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 169 V C 2.344 178.448 176.094 0.016 0.000 1.051 169 V CA 2.001 64.315 62.300 0.024 0.000 1.036 169 V CB -0.558 31.298 31.823 0.056 0.000 0.654 169 V HN 0.359 nan 8.190 nan 0.000 0.451 170 K N 0.195 120.604 120.400 0.015 0.000 2.032 170 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 170 K C 2.272 178.832 176.600 -0.067 0.000 1.048 170 K CA 2.114 58.395 56.287 -0.009 0.000 0.927 170 K CB -0.262 32.231 32.500 -0.013 0.000 0.712 170 K HN 0.453 nan 8.250 nan 0.000 0.441 171 S N 0.688 116.342 115.700 -0.077 0.000 2.368 171 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 171 S C 2.085 176.578 174.600 -0.177 0.000 1.029 171 S CA 1.063 59.144 58.200 -0.199 0.000 0.988 171 S CB -0.306 62.855 63.200 -0.065 0.000 0.838 171 S HN 0.545 nan 8.310 nan 0.000 0.462 172 A N 1.577 124.410 122.820 0.022 0.000 1.883 172 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 172 A C 2.001 179.603 177.584 0.031 0.000 1.186 172 A CA 1.291 53.392 52.037 0.107 0.000 0.624 172 A CB -0.697 18.330 19.000 0.046 0.000 0.822 172 A HN 0.371 nan 8.150 nan 0.000 0.444 173 L N -0.860 120.341 121.223 -0.037 0.000 2.141 173 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 173 L C 2.632 179.457 176.870 -0.075 0.000 1.094 173 L CA 1.593 56.400 54.840 -0.055 0.000 0.763 173 L CB -0.826 41.202 42.059 -0.051 0.000 0.908 173 L HN 0.410 nan 8.230 nan 0.000 0.437 174 M N -2.364 117.143 119.600 -0.156 0.000 2.132 174 M HA -0.189 4.290 4.480 -0.000 0.000 0.263 174 M C 2.256 178.440 176.300 -0.193 0.000 1.065 174 M CA 1.710 56.883 55.300 -0.211 0.000 1.122 174 M CB -0.382 32.021 32.600 -0.328 0.000 1.365 174 M HN 0.098 nan 8.290 nan 0.000 0.411 175 F N 0.170 120.084 119.950 -0.061 0.000 2.171 175 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 175 F C 2.629 178.390 175.800 -0.065 0.000 1.090 175 F CA 0.891 58.834 58.000 -0.094 0.000 1.293 175 F CB -0.477 38.440 39.000 -0.137 0.000 1.013 175 F HN 0.146 nan 8.300 nan 0.000 0.486 176 A N 0.163 123.049 122.820 0.110 0.000 1.898 176 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 176 A C 2.355 179.949 177.584 0.017 0.000 1.181 176 A CA 1.518 53.580 52.037 0.040 0.000 0.620 176 A CB -1.199 17.802 19.000 0.002 0.000 0.819 176 A HN 0.303 nan 8.150 nan 0.000 0.442 177 A N -0.656 122.163 122.820 -0.001 0.000 1.972 177 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 177 A C 1.885 179.478 177.584 0.015 0.000 1.169 177 A CA 1.618 53.648 52.037 -0.011 0.000 0.635 177 A CB -0.500 18.479 19.000 -0.035 0.000 0.810 177 A HN 0.386 nan 8.150 nan 0.000 0.446 178 L N -0.400 120.846 121.223 0.039 0.000 2.265 178 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 178 L C 2.388 179.293 176.870 0.058 0.000 1.117 178 L CA 1.828 56.708 54.840 0.067 0.000 0.782 178 L CB -0.794 41.333 42.059 0.113 0.000 0.914 178 L HN 0.534 nan 8.230 nan 0.000 0.441 179 Q N -1.612 118.214 119.800 0.043 0.000 2.392 179 Q HA 0.299 4.639 4.340 -0.000 0.000 0.219 179 Q C 0.845 176.855 176.000 0.017 0.000 0.895 179 Q CA 0.296 56.116 55.803 0.029 0.000 0.929 179 Q CB 0.303 29.052 28.738 0.017 0.000 1.077 179 Q HN 0.407 nan 8.270 nan 0.000 0.532 180 A N 1.464 124.291 122.820 0.012 0.000 2.351 180 A HA 0.267 4.587 4.320 -0.000 0.000 0.257 180 A C -0.380 177.212 177.584 0.013 0.000 1.087 180 A CA -0.234 51.808 52.037 0.007 0.000 0.798 180 A CB 0.438 19.439 19.000 0.001 0.000 1.033 180 A HN 0.025 nan 8.150 nan 0.000 0.488 181 K N 0.743 121.152 120.400 0.014 0.000 2.262 181 K HA 0.519 4.839 4.320 -0.000 0.000 0.282 181 K C 0.365 176.978 176.600 0.022 0.000 1.066 181 K CA 0.894 57.192 56.287 0.018 0.000 0.901 181 K CB 0.834 33.344 32.500 0.016 0.000 1.089 181 K HN 1.320 nan 8.250 nan 0.000 0.476 182 G N 1.979 110.792 108.800 0.022 0.000 2.353 182 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.615 182 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.615 182 G C -1.524 173.388 174.900 0.019 0.000 1.280 182 G CA -0.948 44.170 45.100 0.029 0.000 1.000 182 G HN 0.568 nan 8.290 nan 0.000 0.516 183 E N 0.020 120.237 120.200 0.028 0.000 2.146 183 E HA 0.592 4.941 4.350 -0.000 0.000 0.282 183 E C -0.182 176.357 176.600 -0.103 0.000 0.989 183 E CA -0.383 56.015 56.400 -0.004 0.000 0.799 183 E CB 0.744 30.463 29.700 0.031 0.000 1.088 183 E HN 0.439 nan 8.360 nan 0.000 0.397 184 S N 2.437 118.047 115.700 -0.149 0.000 2.565 184 S HA 0.462 4.932 4.470 -0.000 0.000 0.290 184 S C -0.752 173.695 174.600 -0.256 0.000 1.150 184 S CA -0.832 57.195 58.200 -0.288 0.000 1.058 184 S CB 1.602 64.707 63.200 -0.157 0.000 1.032 184 S HN 0.479 nan 8.310 nan 0.000 0.510 185 V N 0.954 120.663 119.914 -0.341 0.000 2.525 185 V HA 0.690 4.810 4.120 -0.000 0.000 0.299 185 V C -1.040 175.009 176.094 -0.075 0.000 1.034 185 V CA -0.667 61.545 62.300 -0.145 0.000 0.863 185 V CB 0.894 32.680 31.823 -0.061 0.000 0.999 185 V HN 0.793 nan 8.190 nan 0.000 0.423 186 I N 6.110 126.658 120.570 -0.036 0.000 2.382 186 I HA 0.527 4.697 4.170 -0.000 0.000 0.286 186 I C -0.490 175.618 176.117 -0.016 0.000 1.002 186 I CA -0.452 60.848 61.300 -0.000 0.000 1.135 186 I CB 1.902 39.901 38.000 -0.002 0.000 1.288 186 I HN 0.543 nan 8.210 nan 0.000 0.448 187 I N 6.237 126.791 120.570 -0.027 0.000 2.330 187 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 187 I C 0.221 176.281 176.117 -0.096 0.000 1.001 187 I CA -0.594 60.666 61.300 -0.067 0.000 1.193 187 I CB 1.005 38.960 38.000 -0.074 0.000 1.345 187 I HN 0.559 nan 8.210 nan 0.000 0.461 188 E N 5.473 125.601 120.200 -0.121 0.000 2.373 188 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 188 E C 0.530 177.024 176.600 -0.178 0.000 1.073 188 E CA -0.349 55.965 56.400 -0.143 0.000 0.894 188 E CB 1.700 31.290 29.700 -0.184 0.000 1.008 188 E HN 0.495 nan 8.360 nan 0.000 0.420 189 K N 1.039 121.351 120.400 -0.146 0.000 2.137 189 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 189 K C 0.060 176.565 176.600 -0.158 0.000 1.052 189 K CA 1.042 57.248 56.287 -0.135 0.000 0.961 189 K CB 0.513 32.956 32.500 -0.096 0.000 0.741 189 K HN 0.360 nan 8.250 nan 0.000 0.452 190 E N -0.594 119.507 120.200 -0.164 0.000 2.390 190 E HA 0.133 4.483 4.350 -0.000 0.000 0.277 190 E C -1.452 175.042 176.600 -0.176 0.000 0.939 190 E CA -0.784 55.519 56.400 -0.161 0.000 0.769 190 E CB 0.959 30.630 29.700 -0.049 0.000 1.251 190 E HN 0.063 nan 8.360 nan 0.000 0.450 191 Y N 1.127 121.413 120.300 -0.023 0.000 2.632 191 Y HA 0.103 4.653 4.550 -0.000 0.000 0.329 191 Y C 1.419 177.300 175.900 -0.032 0.000 1.174 191 Y CA 0.523 58.606 58.100 -0.028 0.000 1.469 191 Y CB 0.433 38.876 38.460 -0.029 0.000 1.242 191 Y HN 0.303 nan 8.280 nan 0.000 0.540 192 T N 1.386 115.996 114.554 0.093 0.000 2.910 192 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 192 T C -0.383 174.315 174.700 -0.003 0.000 1.050 192 T CA -1.571 60.550 62.100 0.035 0.000 1.011 192 T CB 1.144 70.020 68.868 0.012 0.000 1.195 192 T HN 0.621 nan 8.240 nan 0.000 0.540 193 R N 2.000 122.469 120.500 -0.052 0.000 2.494 193 R HA -0.021 4.318 4.340 -0.000 0.000 0.291 193 R C -0.234 175.937 176.300 -0.214 0.000 0.953 193 R CA -0.055 55.924 56.100 -0.202 0.000 1.098 193 R CB -0.587 29.581 30.300 -0.220 0.000 0.911 193 R HN 0.842 nan 8.270 nan 0.000 0.407 194 N N 1.983 120.519 118.700 -0.273 0.000 2.376 194 N HA -0.025 4.715 4.740 -0.000 0.000 0.249 194 N C 0.085 175.540 175.510 -0.091 0.000 1.140 194 N CA -0.230 52.741 53.050 -0.131 0.000 0.870 194 N CB -0.270 38.180 38.487 -0.062 0.000 1.124 194 N HN 0.697 nan 8.380 nan 0.000 0.505 195 H N -0.547 118.562 119.070 0.065 0.000 2.387 195 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 195 H C 1.198 176.595 175.328 0.115 0.000 1.090 195 H CA 1.955 58.055 56.048 0.086 0.000 1.332 195 H CB 0.276 30.103 29.762 0.109 0.000 1.386 195 H HN 0.234 nan 8.280 nan 0.000 0.516 196 T N 0.520 115.206 114.554 0.219 0.000 2.821 196 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 196 T C 1.693 176.475 174.700 0.137 0.000 1.046 196 T CA 1.454 63.684 62.100 0.217 0.000 1.139 196 T CB -0.103 68.762 68.868 -0.005 0.000 0.871 196 T HN 0.382 nan 8.240 nan 0.000 0.454 197 E N 1.291 121.526 120.200 0.058 0.000 2.051 197 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 197 E C 2.141 178.747 176.600 0.011 0.000 0.991 197 E CA 1.159 57.574 56.400 0.024 0.000 0.799 197 E CB -0.240 29.467 29.700 0.012 0.000 0.748 197 E HN 0.376 nan 8.360 nan 0.000 0.449 198 D N -0.053 120.362 120.400 0.026 0.000 2.084 198 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 198 D C 1.927 178.204 176.300 -0.038 0.000 0.990 198 D CA 1.202 55.208 54.000 0.010 0.000 0.826 198 D CB -0.220 40.614 40.800 0.055 0.000 0.971 198 D HN 0.200 nan 8.370 nan 0.000 0.453 199 M N -0.099 119.463 119.600 -0.063 0.000 2.296 199 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 199 M C 2.076 178.032 176.300 -0.574 0.000 1.064 199 M CA 0.452 55.593 55.300 -0.265 0.000 1.109 199 M CB -0.047 32.363 32.600 -0.316 0.000 1.396 199 M HN 0.011 nan 8.290 nan 0.000 0.430 200 L N 0.825 121.806 121.223 -0.403 0.000 2.017 200 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 200 L C 2.254 179.051 176.870 -0.121 0.000 1.073 200 L CA 2.015 56.733 54.840 -0.203 0.000 0.745 200 L CB -0.665 41.438 42.059 0.073 0.000 0.894 200 L HN 0.303 nan 8.230 nan 0.000 0.432 201 Q N -1.003 118.728 119.800 -0.116 0.000 2.084 201 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 201 Q C 2.258 178.183 176.000 -0.125 0.000 0.978 201 Q CA 1.793 57.513 55.803 -0.138 0.000 0.844 201 Q CB -0.304 28.368 28.738 -0.110 0.000 0.898 201 Q HN 0.671 nan 8.270 nan 0.000 0.426 202 Q N -0.040 119.699 119.800 -0.102 0.000 2.226 202 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 202 Q C 0.548 176.423 176.000 -0.207 0.000 0.975 202 Q CA 0.962 56.685 55.803 -0.133 0.000 0.866 202 Q CB 0.159 28.829 28.738 -0.114 0.000 0.915 202 Q HN 0.310 nan 8.270 nan 0.000 0.440 203 F N -0.631 119.180 119.950 -0.232 0.000 2.663 203 F HA 0.300 4.827 4.527 -0.000 0.000 0.299 203 F C 1.301 177.057 175.800 -0.074 0.000 1.143 203 F CA 0.603 58.518 58.000 -0.142 0.000 1.387 203 F CB 0.676 39.586 39.000 -0.150 0.000 1.019 203 F HN 0.215 nan 8.300 nan 0.000 0.523 204 G N -0.002 108.793 108.800 -0.009 0.000 2.159 204 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 204 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 204 G C 0.754 175.626 174.900 -0.046 0.000 0.977 204 G CA -0.117 44.968 45.100 -0.025 0.000 0.652 204 G HN 0.763 nan 8.290 nan 0.000 0.531 205 G N -1.185 107.583 108.800 -0.053 0.000 2.557 205 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 205 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 205 G C -0.676 174.061 174.900 -0.272 0.000 1.237 205 G CA -0.462 44.641 45.100 0.004 0.000 0.978 205 G HN 0.534 nan 8.290 nan 0.000 0.498 206 H N -1.572 117.529 119.070 0.052 0.000 2.851 206 H HA 0.655 5.211 4.556 -0.000 0.000 0.372 206 H C -0.000 175.345 175.328 0.028 0.000 1.158 206 H CA -0.612 55.456 56.048 0.034 0.000 1.159 206 H CB 2.118 31.897 29.762 0.028 0.000 1.757 206 H HN 0.648 nan 8.280 nan 0.000 0.546 207 L N -1.481 119.816 121.223 0.123 0.000 2.720 207 L HA 0.852 5.192 4.340 -0.000 0.000 0.261 207 L C -1.422 175.484 176.870 0.060 0.000 1.046 207 L CA -0.852 54.031 54.840 0.072 0.000 0.886 207 L CB 2.432 44.514 42.059 0.038 0.000 1.493 207 L HN 0.490 nan 8.230 nan 0.000 0.407 208 S N 0.513 116.238 115.700 0.042 0.000 2.502 208 S HA 0.759 5.229 4.470 -0.000 0.000 0.304 208 S C -0.785 173.833 174.600 0.029 0.000 1.097 208 S CA -0.549 57.673 58.200 0.036 0.000 1.045 208 S CB 2.024 65.243 63.200 0.033 0.000 1.019 208 S HN 0.456 nan 8.310 nan 0.000 0.481 209 V N 2.956 122.889 119.914 0.032 0.000 2.376 209 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 209 V C -0.934 175.186 176.094 0.045 0.000 1.015 209 V CA -0.637 61.687 62.300 0.039 0.000 0.834 209 V CB 1.552 33.402 31.823 0.044 0.000 1.001 209 V HN 0.876 nan 8.190 nan 0.000 0.428 210 D N 4.170 124.598 120.400 0.046 0.000 2.438 210 D HA 0.581 5.221 4.640 -0.000 0.000 0.257 210 D C 0.760 177.101 176.300 0.067 0.000 1.148 210 D CA 1.079 55.107 54.000 0.047 0.000 0.902 210 D CB 1.014 41.833 40.800 0.032 0.000 1.062 210 D HN 0.785 nan 8.370 nan 0.000 0.518 211 G N 4.215 113.083 108.800 0.113 0.000 2.591 211 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.298 211 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.298 211 G C 0.882 175.899 174.900 0.194 0.000 1.195 211 G CA 0.472 45.692 45.100 0.200 0.000 0.989 211 G HN 0.526 nan 8.290 nan 0.000 0.551 212 K N 0.961 121.347 120.400 -0.023 0.000 2.426 212 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 212 K C 1.131 177.677 176.600 -0.091 0.000 1.028 212 K CA 0.427 56.589 56.287 -0.208 0.000 1.047 212 K CB 0.250 32.526 32.500 -0.374 0.000 0.821 212 K HN 0.372 nan 8.250 nan 0.000 0.513 213 K N 2.093 122.475 120.400 -0.029 0.000 2.276 213 K HA 0.228 4.548 4.320 -0.000 0.000 0.285 213 K C -0.951 175.650 176.600 0.000 0.000 1.062 213 K CA -0.171 56.106 56.287 -0.017 0.000 0.918 213 K CB 0.521 33.018 32.500 -0.005 0.000 1.055 213 K HN -0.034 nan 8.250 nan 0.000 0.477 214 I N 3.851 124.416 120.570 -0.008 0.000 2.355 214 I HA 0.148 4.318 4.170 -0.000 0.000 0.288 214 I C -0.364 175.745 176.117 -0.013 0.000 0.999 214 I CA -0.642 60.656 61.300 -0.004 0.000 1.163 214 I CB 2.070 40.064 38.000 -0.010 0.000 1.316 214 I HN 0.506 nan 8.210 nan 0.000 0.454 215 T N 5.935 120.487 114.554 -0.003 0.000 2.758 215 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 215 T C -0.238 174.461 174.700 -0.003 0.000 0.981 215 T CA -0.455 61.639 62.100 -0.010 0.000 0.965 215 T CB 1.565 70.435 68.868 0.004 0.000 0.927 215 T HN 0.173 nan 8.240 nan 0.000 0.448 216 V N 3.803 123.706 119.914 -0.018 0.000 2.444 216 V HA 0.411 4.531 4.120 -0.000 0.000 0.294 216 V C -0.208 175.885 176.094 -0.001 0.000 1.022 216 V CA -0.894 61.406 62.300 -0.001 0.000 0.850 216 V CB 1.741 33.557 31.823 -0.012 0.000 0.992 216 V HN 0.686 nan 8.190 nan 0.000 0.426 217 Q N 2.366 122.179 119.800 0.023 0.000 2.235 217 Q HA 0.724 5.064 4.340 -0.000 0.000 0.250 217 Q C 0.072 176.090 176.000 0.030 0.000 0.909 217 Q CA 0.267 56.082 55.803 0.021 0.000 0.910 217 Q CB 1.798 30.550 28.738 0.023 0.000 1.223 217 Q HN 0.964 nan 8.270 nan 0.000 0.432 218 G N 2.880 111.694 108.800 0.023 0.000 2.574 218 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 218 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 218 G C -2.848 172.068 174.900 0.028 0.000 1.298 218 G CA -1.535 43.583 45.100 0.030 0.000 0.952 218 G HN 0.536 nan 8.290 nan 0.000 0.477 219 P HA 0.403 nan 4.420 nan 0.000 0.281 219 P C -0.795 176.538 177.300 0.056 0.000 1.264 219 P CA -0.487 62.638 63.100 0.042 0.000 0.824 219 P CB 1.201 32.923 31.700 0.037 0.000 1.092 220 Q N 0.058 119.902 119.800 0.074 0.000 2.433 220 Q HA 0.506 4.846 4.340 -0.000 0.000 0.279 220 Q C -0.791 175.271 176.000 0.103 0.000 1.105 220 Q CA -1.036 54.825 55.803 0.097 0.000 0.815 220 Q CB 2.841 31.656 28.738 0.128 0.000 1.403 220 Q HN 0.270 nan 8.270 nan 0.000 0.435 221 K N 2.049 122.515 120.400 0.111 0.000 2.292 221 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 221 K C -1.357 175.327 176.600 0.139 0.000 0.940 221 K CA -0.344 56.009 56.287 0.109 0.000 0.811 221 K CB 0.992 33.544 32.500 0.087 0.000 1.120 221 K HN 0.554 nan 8.250 nan 0.000 0.428 222 L N 1.635 122.953 121.223 0.158 0.000 2.304 222 L HA 0.549 4.889 4.340 -0.000 0.000 0.268 222 L C -0.180 176.803 176.870 0.188 0.000 1.010 222 L CA -1.026 53.938 54.840 0.206 0.000 0.813 222 L CB 2.226 44.460 42.059 0.291 0.000 1.315 222 L HN 0.638 nan 8.230 nan 0.000 0.445 223 T N -0.067 114.606 114.554 0.198 0.000 2.861 223 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 223 T C 0.162 174.941 174.700 0.132 0.000 1.003 223 T CA -0.564 61.614 62.100 0.129 0.000 0.977 223 T CB 1.734 70.633 68.868 0.052 0.000 0.996 223 T HN 0.772 nan 8.240 nan 0.000 0.448 224 G N 2.598 111.470 108.800 0.120 0.000 2.474 224 G HA2 0.369 4.329 3.960 -0.000 0.000 0.233 224 G HA3 0.369 4.329 3.960 -0.000 0.000 0.233 224 G C -0.437 174.387 174.900 -0.128 0.000 1.278 224 G CA -0.086 45.072 45.100 0.096 0.000 0.861 224 G HN 0.502 nan 8.290 nan 0.000 0.567 225 Q N -0.360 119.276 119.800 -0.273 0.000 2.605 225 Q HA 0.384 4.724 4.340 -0.000 0.000 0.296 225 Q C -0.673 175.230 176.000 -0.163 0.000 1.056 225 Q CA -0.958 54.608 55.803 -0.394 0.000 0.778 225 Q CB 2.174 30.354 28.738 -0.931 0.000 1.497 225 Q HN 0.655 nan 8.270 nan 0.000 0.443 226 K N 0.987 121.323 120.400 -0.108 0.000 2.234 226 K HA 0.476 4.796 4.320 -0.000 0.000 0.277 226 K C -1.207 175.419 176.600 0.043 0.000 1.038 226 K CA -0.278 56.046 56.287 0.061 0.000 0.888 226 K CB 0.773 33.312 32.500 0.064 0.000 1.091 226 K HN 0.302 nan 8.250 nan 0.000 0.467 227 V N 5.551 125.553 119.914 0.147 0.000 2.384 227 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 227 V C -0.404 175.815 176.094 0.207 0.000 1.020 227 V CA -0.947 61.434 62.300 0.134 0.000 0.850 227 V CB 1.406 33.330 31.823 0.168 0.000 0.987 227 V HN 0.619 nan 8.190 nan 0.000 0.436 228 V N 3.810 123.799 119.914 0.125 0.000 2.328 228 V HA 0.616 4.736 4.120 -0.000 0.000 0.278 228 V C -0.190 175.948 176.094 0.073 0.000 1.021 228 V CA -0.661 61.707 62.300 0.115 0.000 0.838 228 V CB 1.230 33.067 31.823 0.023 0.000 0.999 228 V HN 0.461 nan 8.190 nan 0.000 0.447 229 V N 8.380 128.340 119.914 0.076 0.000 2.455 229 V HA 0.349 4.469 4.120 -0.000 0.000 0.273 229 V C -1.335 174.772 176.094 0.021 0.000 1.045 229 V CA -0.969 61.353 62.300 0.036 0.000 0.976 229 V CB 1.053 32.890 31.823 0.023 0.000 0.993 229 V HN 0.879 nan 8.190 nan 0.000 0.475 230 P HA 0.237 nan 4.420 nan 0.000 0.276 230 P C 0.188 177.487 177.300 -0.001 0.000 1.252 230 P CA -0.143 62.961 63.100 0.007 0.000 0.802 230 P CB 0.956 32.662 31.700 0.009 0.000 1.035 231 G N 0.805 109.609 108.800 0.006 0.000 2.432 231 G HA2 0.023 3.983 3.960 -0.000 0.000 0.239 231 G HA3 0.023 3.983 3.960 -0.000 0.000 0.239 231 G C -0.202 174.697 174.900 -0.001 0.000 1.291 231 G CA -0.088 45.013 45.100 0.002 0.000 0.863 231 G HN 0.490 nan 8.290 nan 0.000 0.560 232 D N 1.369 121.758 120.400 -0.018 0.000 2.343 232 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 232 D C 1.526 177.834 176.300 0.012 0.000 1.187 232 D CA -0.608 53.386 54.000 -0.009 0.000 0.875 232 D CB 1.087 41.872 40.800 -0.026 0.000 1.136 232 D HN 0.077 nan 8.370 nan 0.000 0.469 233 I N 2.361 122.946 120.570 0.024 0.000 2.361 233 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 233 I C 2.404 178.515 176.117 -0.011 0.000 1.133 233 I CA 0.765 62.078 61.300 0.022 0.000 1.413 233 I CB -0.642 37.373 38.000 0.025 0.000 1.073 233 I HN 0.263 nan 8.210 nan 0.000 0.424 234 S N -0.007 115.686 115.700 -0.011 0.000 2.419 234 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 234 S C 2.197 176.756 174.600 -0.067 0.000 1.016 234 S CA 1.459 59.623 58.200 -0.060 0.000 0.974 234 S CB -0.274 62.931 63.200 0.008 0.000 0.786 234 S HN 0.457 nan 8.310 nan 0.000 0.492 235 S N 1.097 116.822 115.700 0.042 0.000 2.406 235 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 235 S C 2.207 176.940 174.600 0.222 0.000 1.030 235 S CA 0.610 58.916 58.200 0.178 0.000 0.958 235 S CB -0.221 62.908 63.200 -0.120 0.000 0.811 235 S HN 0.573 nan 8.310 nan 0.000 0.489 236 A N 1.638 124.540 122.820 0.136 0.000 2.015 236 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 236 A C 2.269 179.914 177.584 0.102 0.000 1.163 236 A CA 1.461 53.632 52.037 0.223 0.000 0.646 236 A CB -0.884 18.210 19.000 0.158 0.000 0.806 236 A HN 0.482 nan 8.150 nan 0.000 0.448 237 A N -0.690 122.077 122.820 -0.087 0.000 1.986 237 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 237 A C 1.908 179.310 177.584 -0.304 0.000 1.171 237 A CA 1.596 53.497 52.037 -0.226 0.000 0.640 237 A CB -0.853 17.921 19.000 -0.377 0.000 0.811 237 A HN 0.532 nan 8.150 nan 0.000 0.451 238 F N -2.002 117.834 119.950 -0.189 0.000 2.171 238 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 238 F C 2.124 177.742 175.800 -0.303 0.000 1.090 238 F CA 1.218 59.007 58.000 -0.351 0.000 1.293 238 F CB -0.442 38.206 39.000 -0.586 0.000 1.013 238 F HN 0.395 nan 8.300 nan 0.000 0.486 239 W N -0.383 121.082 121.300 0.274 0.000 2.523 239 W HA 0.078 4.738 4.660 -0.000 0.000 0.278 239 W C 2.016 178.592 176.519 0.095 0.000 1.236 239 W CA -0.057 57.386 57.345 0.164 0.000 1.306 239 W CB -0.470 29.080 29.460 0.150 0.000 1.101 239 W HN -0.093 nan 8.180 nan 0.000 0.577 240 L N -0.180 121.188 121.223 0.242 0.000 2.017 240 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 240 L C 2.230 179.162 176.870 0.104 0.000 1.073 240 L CA 0.998 55.922 54.840 0.141 0.000 0.745 240 L CB -1.191 40.910 42.059 0.069 0.000 0.894 240 L HN -0.100 nan 8.230 nan 0.000 0.432 241 V N 0.014 119.969 119.914 0.068 0.000 2.270 241 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 241 V C 2.774 178.923 176.094 0.092 0.000 1.043 241 V CA 1.764 64.094 62.300 0.050 0.000 1.014 241 V CB -0.901 30.926 31.823 0.006 0.000 0.645 241 V HN 0.473 nan 8.190 nan 0.000 0.447 242 A N 0.605 123.511 122.820 0.144 0.000 1.917 242 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 242 A C 2.373 180.045 177.584 0.147 0.000 1.182 242 A CA 2.227 54.368 52.037 0.173 0.000 0.633 242 A CB -1.285 17.899 19.000 0.307 0.000 0.819 242 A HN 0.574 nan 8.150 nan 0.000 0.448 243 G N -0.840 108.059 108.800 0.165 0.000 2.443 243 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.219 243 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.219 243 G C 1.503 176.455 174.900 0.086 0.000 1.131 243 G CA 0.909 46.081 45.100 0.120 0.000 0.775 243 G HN 0.447 nan 8.290 nan 0.000 0.547 244 L N -0.556 120.714 121.223 0.079 0.000 2.162 244 L HA 0.148 4.488 4.340 -0.000 0.000 0.205 244 L C 2.335 179.234 176.870 0.048 0.000 1.086 244 L CA 0.381 55.255 54.840 0.057 0.000 0.778 244 L CB -0.044 42.043 42.059 0.047 0.000 0.928 244 L HN 0.120 nan 8.230 nan 0.000 0.446 245 I N -0.439 120.160 120.570 0.050 0.000 3.462 245 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 245 I C 1.263 177.402 176.117 0.037 0.000 1.236 245 I CA 0.031 61.355 61.300 0.039 0.000 1.418 245 I CB -0.357 37.665 38.000 0.036 0.000 1.102 245 I HN -0.027 nan 8.210 nan 0.000 0.441 246 A N 2.799 125.644 122.820 0.042 0.000 2.371 246 A HA 0.513 4.833 4.320 -0.000 0.000 0.257 246 A C -2.280 175.318 177.584 0.022 0.000 1.089 246 A CA -1.048 51.005 52.037 0.027 0.000 0.794 246 A CB -0.487 18.524 19.000 0.020 0.000 1.029 246 A HN -0.011 nan 8.150 nan 0.000 0.488 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -0.749 176.568 177.300 0.029 0.000 1.231 247 P CA -0.336 62.781 63.100 0.028 0.000 0.790 247 P CB 0.358 32.077 31.700 0.031 0.000 0.951 248 N N -0.858 117.872 118.700 0.050 0.000 2.686 248 N HA -0.118 4.622 4.740 -0.000 0.000 0.261 248 N C -0.678 174.851 175.510 0.031 0.000 1.001 248 N CA 1.044 54.142 53.050 0.080 0.000 0.764 248 N CB -1.451 37.090 38.487 0.091 0.000 0.898 248 N HN 0.371 nan 8.380 nan 0.000 0.544 249 S N 0.290 116.018 115.700 0.047 0.000 2.568 249 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 249 S C 0.186 174.877 174.600 0.153 0.000 1.089 249 S CA -0.862 57.336 58.200 -0.003 0.000 0.945 249 S CB 3.341 66.528 63.200 -0.022 0.000 1.077 249 S HN 0.449 nan 8.310 nan 0.000 0.485 250 R N 2.104 122.751 120.500 0.245 0.000 2.585 250 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 250 R C -2.130 174.271 176.300 0.169 0.000 1.194 250 R CA -0.268 55.952 56.100 0.200 0.000 1.006 250 R CB 0.447 30.856 30.300 0.182 0.000 1.229 250 R HN 0.634 nan 8.270 nan 0.000 0.412 251 L N 3.903 125.189 121.223 0.106 0.000 2.346 251 L HA 0.660 5.000 4.340 -0.000 0.000 0.274 251 L C -0.520 176.386 176.870 0.059 0.000 1.007 251 L CA -1.323 53.558 54.840 0.068 0.000 0.818 251 L CB 2.141 44.243 42.059 0.072 0.000 1.284 251 L HN 0.346 nan 8.230 nan 0.000 0.424 252 V N 4.943 124.875 119.914 0.030 0.000 2.407 252 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 252 V C -0.873 175.237 176.094 0.026 0.000 1.018 252 V CA -0.457 61.861 62.300 0.030 0.000 0.842 252 V CB 1.469 33.303 31.823 0.018 0.000 0.996 252 V HN 0.436 nan 8.190 nan 0.000 0.426 253 L N 7.057 128.313 121.223 0.054 0.000 2.277 253 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 253 L C 0.290 177.193 176.870 0.055 0.000 1.028 253 L CA 0.075 54.957 54.840 0.071 0.000 0.835 253 L CB 0.877 43.016 42.059 0.133 0.000 1.215 253 L HN 0.735 nan 8.230 nan 0.000 0.425 254 Q N 1.790 121.614 119.800 0.039 0.000 2.221 254 Q HA 0.223 4.563 4.340 -0.000 0.000 0.242 254 Q C 0.413 176.432 176.000 0.033 0.000 0.940 254 Q CA -0.629 55.192 55.803 0.030 0.000 0.896 254 Q CB 0.921 29.670 28.738 0.018 0.000 1.226 254 Q HN 0.535 nan 8.270 nan 0.000 0.463 255 N N -0.218 118.496 118.700 0.025 0.000 2.727 255 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 255 N C -1.513 174.013 175.510 0.027 0.000 1.048 255 N CA 0.368 53.431 53.050 0.022 0.000 0.714 255 N CB -0.756 37.742 38.487 0.018 0.000 0.959 255 N HN 0.366 nan 8.380 nan 0.000 0.544 256 V N 0.405 120.339 119.914 0.034 0.000 2.407 256 V HA 0.736 4.856 4.120 -0.000 0.000 0.278 256 V C 1.307 177.421 176.094 0.033 0.000 1.037 256 V CA 0.050 62.373 62.300 0.038 0.000 0.900 256 V CB 0.787 32.641 31.823 0.052 0.000 0.983 256 V HN 0.441 nan 8.190 nan 0.000 0.459 257 G N 5.302 114.121 108.800 0.031 0.000 2.321 257 G HA2 0.206 4.166 3.960 -0.000 0.000 0.237 257 G HA3 0.206 4.166 3.960 -0.000 0.000 0.237 257 G C -0.044 174.883 174.900 0.045 0.000 1.282 257 G CA -0.004 45.119 45.100 0.039 0.000 0.886 257 G HN 0.822 nan 8.290 nan 0.000 0.528 258 I N 1.581 122.177 120.570 0.044 0.000 3.707 258 I HA 0.139 4.309 4.170 -0.000 0.000 0.330 258 I C 0.758 176.897 176.117 0.036 0.000 1.572 258 I CA -0.920 60.402 61.300 0.036 0.000 1.104 258 I CB -0.085 37.930 38.000 0.024 0.000 1.240 258 I HN 0.477 nan 8.210 nan 0.000 0.475 259 N N 1.692 120.428 118.700 0.060 0.000 2.411 259 N HA -0.109 4.631 4.740 -0.000 0.000 0.261 259 N C 1.443 176.963 175.510 0.017 0.000 1.248 259 N CA 0.517 53.597 53.050 0.051 0.000 0.885 259 N CB 0.916 39.467 38.487 0.108 0.000 1.062 259 N HN 0.308 nan 8.380 nan 0.000 0.471 260 E N 2.287 122.481 120.200 -0.009 0.000 2.219 260 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 260 E C 1.058 177.639 176.600 -0.033 0.000 0.998 260 E CA 1.822 58.206 56.400 -0.026 0.000 0.818 260 E CB -1.070 28.601 29.700 -0.047 0.000 0.741 260 E HN 0.710 nan 8.360 nan 0.000 0.477 261 T N -2.064 112.464 114.554 -0.044 0.000 3.194 261 T HA 0.206 4.556 4.350 -0.000 0.000 0.251 261 T C 1.340 176.024 174.700 -0.026 0.000 1.132 261 T CA -0.185 61.887 62.100 -0.046 0.000 1.028 261 T CB 0.154 68.972 68.868 -0.083 0.000 0.976 261 T HN -0.017 nan 8.240 nan 0.000 0.535 262 R N 0.592 121.093 120.500 0.001 0.000 2.531 262 R HA 0.155 4.495 4.340 -0.000 0.000 0.316 262 R C 1.372 177.684 176.300 0.021 0.000 0.955 262 R CA 0.703 56.822 56.100 0.031 0.000 1.120 262 R CB 0.051 30.405 30.300 0.089 0.000 1.361 262 R HN 0.597 nan 8.270 nan 0.000 0.534 263 T N -2.346 112.213 114.554 0.009 0.000 3.312 263 T HA 0.127 4.477 4.350 -0.000 0.000 0.251 263 T C 1.620 176.318 174.700 -0.004 0.000 1.012 263 T CA 0.361 62.464 62.100 0.004 0.000 0.925 263 T CB 0.463 69.334 68.868 0.004 0.000 1.049 263 T HN 0.148 nan 8.240 nan 0.000 0.583 264 G N 1.923 110.719 108.800 -0.006 0.000 2.442 264 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 264 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 264 G C 1.252 176.144 174.900 -0.014 0.000 1.141 264 G CA 0.652 45.746 45.100 -0.009 0.000 0.763 264 G HN 0.613 nan 8.290 nan 0.000 0.554 265 I N 0.303 120.860 120.570 -0.022 0.000 2.454 265 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 265 I C 2.492 178.599 176.117 -0.016 0.000 1.156 265 I CA 0.703 61.986 61.300 -0.029 0.000 1.433 265 I CB -0.011 37.959 38.000 -0.050 0.000 1.082 265 I HN 0.180 nan 8.210 nan 0.000 0.432 266 I N 0.672 121.237 120.570 -0.008 0.000 2.252 266 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 266 I C 1.943 178.059 176.117 -0.002 0.000 1.102 266 I CA 1.289 62.589 61.300 -0.001 0.000 1.385 266 I CB -0.589 37.413 38.000 0.003 0.000 1.064 266 I HN 0.248 nan 8.210 nan 0.000 0.414 267 D N 0.583 120.981 120.400 -0.004 0.000 2.144 267 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 267 D C 2.362 178.660 176.300 -0.004 0.000 0.984 267 D CA 1.081 55.079 54.000 -0.004 0.000 0.834 267 D CB -0.323 40.474 40.800 -0.005 0.000 0.955 267 D HN 0.160 nan 8.370 nan 0.000 0.465 268 V N 1.448 121.358 119.914 -0.007 0.000 2.295 268 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 268 V C 2.582 178.673 176.094 -0.004 0.000 1.049 268 V CA 1.071 63.367 62.300 -0.007 0.000 1.024 268 V CB -0.349 31.466 31.823 -0.014 0.000 0.648 268 V HN 0.176 nan 8.190 nan 0.000 0.447 269 I N -0.581 119.987 120.570 -0.003 0.000 2.264 269 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 269 I C 2.756 178.877 176.117 0.006 0.000 1.111 269 I CA 1.530 62.831 61.300 0.003 0.000 1.382 269 I CB -0.331 37.673 38.000 0.007 0.000 1.060 269 I HN 0.225 nan 8.210 nan 0.000 0.418 270 R N 0.842 121.345 120.500 0.005 0.000 2.062 270 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 270 R C 2.446 178.749 176.300 0.004 0.000 1.136 270 R CA 1.655 57.758 56.100 0.005 0.000 0.948 270 R CB -0.881 29.421 30.300 0.004 0.000 0.845 270 R HN 0.356 nan 8.270 nan 0.000 0.430 271 A N 0.384 123.205 122.820 0.002 0.000 1.917 271 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 271 A C 2.065 179.651 177.584 0.003 0.000 1.182 271 A CA 1.961 53.999 52.037 0.002 0.000 0.633 271 A CB -0.563 18.437 19.000 0.000 0.000 0.819 271 A HN 0.289 nan 8.150 nan 0.000 0.448 272 M N -1.532 118.070 119.600 0.003 0.000 2.630 272 M HA 0.113 4.593 4.480 -0.000 0.000 0.254 272 M C 1.350 177.655 176.300 0.007 0.000 1.092 272 M CA 0.862 56.164 55.300 0.005 0.000 1.087 272 M CB -0.018 32.584 32.600 0.004 0.000 1.453 272 M HN 0.694 nan 8.290 nan 0.000 0.509 273 G N 0.710 109.515 108.800 0.008 0.000 2.137 273 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.237 273 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.237 273 G C 0.229 175.137 174.900 0.014 0.000 1.002 273 G CA -0.207 44.899 45.100 0.010 0.000 0.702 273 G HN 0.639 nan 8.290 nan 0.000 0.515 274 G N -0.303 108.505 108.800 0.015 0.000 2.527 274 G HA2 0.489 4.449 3.960 -0.000 0.000 0.248 274 G HA3 0.489 4.449 3.960 -0.000 0.000 0.248 274 G C 0.189 175.103 174.900 0.022 0.000 1.231 274 G CA -0.499 44.613 45.100 0.020 0.000 0.838 274 G HN 0.408 nan 8.290 nan 0.000 0.570 275 K N 0.807 121.224 120.400 0.027 0.000 2.262 275 K HA 0.246 4.566 4.320 -0.000 0.000 0.288 275 K C -0.795 175.824 176.600 0.032 0.000 1.090 275 K CA -0.286 56.018 56.287 0.028 0.000 0.918 275 K CB 0.830 33.349 32.500 0.031 0.000 1.139 275 K HN 0.223 nan 8.250 nan 0.000 0.462 276 L N 2.279 123.518 121.223 0.027 0.000 2.381 276 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 276 L C -1.060 175.825 176.870 0.025 0.000 0.988 276 L CA -0.265 54.592 54.840 0.029 0.000 0.824 276 L CB 1.812 43.887 42.059 0.026 0.000 1.263 276 L HN 0.558 nan 8.230 nan 0.000 0.410 277 E N 5.254 125.470 120.200 0.027 0.000 2.210 277 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 277 E C -1.515 175.099 176.600 0.022 0.000 0.883 277 E CA -0.637 55.776 56.400 0.022 0.000 0.761 277 E CB 1.463 31.175 29.700 0.021 0.000 1.156 277 E HN 0.704 nan 8.360 nan 0.000 0.412 278 I N 4.419 124.999 120.570 0.018 0.000 2.355 278 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 278 I C 0.177 176.302 176.117 0.013 0.000 0.999 278 I CA -0.391 60.920 61.300 0.017 0.000 1.163 278 I CB 1.572 39.581 38.000 0.015 0.000 1.316 278 I HN 0.573 nan 8.210 nan 0.000 0.454 279 T N 0.767 115.329 114.554 0.014 0.000 2.716 279 T HA 0.391 4.741 4.350 -0.000 0.000 0.286 279 T C -0.053 174.653 174.700 0.009 0.000 1.052 279 T CA -0.616 61.489 62.100 0.010 0.000 1.024 279 T CB 1.750 70.623 68.868 0.009 0.000 1.349 279 T HN 0.492 nan 8.240 nan 0.000 0.525 280 E N 0.139 120.343 120.200 0.006 0.000 2.269 280 E HA -0.152 4.198 4.350 -0.000 0.000 0.223 280 E C -0.397 176.205 176.600 0.005 0.000 1.244 280 E CA 0.344 56.747 56.400 0.004 0.000 0.713 280 E CB -1.756 27.947 29.700 0.005 0.000 1.178 280 E HN 0.683 nan 8.360 nan 0.000 0.370 281 I N 1.081 121.653 120.570 0.004 0.000 2.471 281 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 281 I C 1.021 177.139 176.117 0.001 0.000 1.079 281 I CA 0.232 61.535 61.300 0.004 0.000 1.398 281 I CB 0.456 38.458 38.000 0.003 0.000 1.403 281 I HN -0.087 nan 8.210 nan 0.000 0.530 282 D N 9.906 130.307 120.400 0.001 0.000 2.473 282 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 282 D C -1.518 174.782 176.300 -0.002 0.000 1.089 282 D CA -2.090 51.909 54.000 -0.002 0.000 0.883 282 D CB 1.496 42.294 40.800 -0.003 0.000 1.029 282 D HN 0.272 nan 8.370 nan 0.000 0.517 283 P HA -0.129 nan 4.420 nan 0.000 0.223 283 P C 1.271 178.568 177.300 -0.005 0.000 1.144 283 P CA 0.490 63.587 63.100 -0.004 0.000 0.783 283 P CB 0.701 32.397 31.700 -0.006 0.000 0.771 284 V N 0.122 120.032 119.914 -0.007 0.000 2.575 284 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 284 V C 2.655 178.745 176.094 -0.006 0.000 1.045 284 V CA 1.659 63.953 62.300 -0.010 0.000 1.065 284 V CB -1.212 30.601 31.823 -0.016 0.000 0.717 284 V HN 0.074 nan 8.190 nan 0.000 0.467 285 A N -1.210 121.607 122.820 -0.004 0.000 2.178 285 A HA 0.102 4.422 4.320 -0.000 0.000 0.211 285 A C 1.049 178.640 177.584 0.013 0.000 1.157 285 A CA 0.176 52.214 52.037 0.002 0.000 0.780 285 A CB -0.235 18.764 19.000 -0.002 0.000 0.828 285 A HN 0.507 nan 8.150 nan 0.000 0.476 286 K N 0.402 120.809 120.400 0.011 0.000 3.393 286 K HA -0.133 4.187 4.320 -0.000 0.000 0.272 286 K C -0.211 176.403 176.600 0.022 0.000 1.004 286 K CA 0.616 56.913 56.287 0.018 0.000 0.764 286 K CB -2.083 30.434 32.500 0.029 0.000 1.373 286 K HN 0.800 nan 8.250 nan 0.000 0.458 287 S N -0.987 114.722 115.700 0.016 0.000 2.627 287 S HA 0.946 5.415 4.470 -0.000 0.000 0.283 287 S C -0.695 173.915 174.600 0.016 0.000 1.127 287 S CA -0.297 57.914 58.200 0.018 0.000 0.863 287 S CB 3.023 66.232 63.200 0.014 0.000 1.121 287 S HN 0.736 nan 8.310 nan 0.000 0.479 288 A N 0.799 123.630 122.820 0.019 0.000 2.566 288 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 288 A C -0.466 177.132 177.584 0.023 0.000 1.071 288 A CA -0.393 51.655 52.037 0.018 0.000 0.658 288 A CB 0.677 19.688 19.000 0.018 0.000 1.285 288 A HN 1.745 nan 8.150 nan 0.000 0.427 289 T N -0.541 114.026 114.554 0.022 0.000 2.795 289 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 289 T C -0.814 173.905 174.700 0.032 0.000 0.980 289 T CA -0.496 61.620 62.100 0.027 0.000 1.012 289 T CB 0.698 69.578 68.868 0.021 0.000 0.936 289 T HN 0.497 nan 8.240 nan 0.000 0.457 290 L N 3.655 124.904 121.223 0.043 0.000 2.313 290 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 290 L C -0.205 176.698 176.870 0.054 0.000 1.013 290 L CA -1.049 53.820 54.840 0.048 0.000 0.816 290 L CB 1.306 43.401 42.059 0.059 0.000 1.236 290 L HN 0.750 nan 8.230 nan 0.000 0.419 291 I N 3.776 124.375 120.570 0.047 0.000 2.436 291 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 291 I C -0.568 175.582 176.117 0.055 0.000 1.010 291 I CA -0.850 60.480 61.300 0.050 0.000 1.098 291 I CB 2.227 40.250 38.000 0.037 0.000 1.266 291 I HN 0.274 nan 8.210 nan 0.000 0.434 292 V N 6.493 126.448 119.914 0.069 0.000 2.864 292 V HA 0.599 4.719 4.120 -0.000 0.000 0.314 292 V C -0.835 175.304 176.094 0.075 0.000 1.073 292 V CA -0.096 62.246 62.300 0.070 0.000 0.956 292 V CB 2.496 34.369 31.823 0.083 0.000 1.023 292 V HN 0.848 nan 8.190 nan 0.000 0.435 293 E N 2.467 122.706 120.200 0.066 0.000 2.367 293 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 293 E C -0.950 175.687 176.600 0.062 0.000 0.903 293 E CA -0.851 55.592 56.400 0.071 0.000 0.764 293 E CB 2.128 31.865 29.700 0.062 0.000 1.252 293 E HN 0.687 nan 8.360 nan 0.000 0.446 294 S N 1.381 117.119 115.700 0.064 0.000 2.626 294 S HA 0.113 4.583 4.470 -0.000 0.000 0.303 294 S C -0.404 174.222 174.600 0.043 0.000 1.256 294 S CA 0.150 58.382 58.200 0.052 0.000 1.069 294 S CB 0.077 63.308 63.200 0.051 0.000 0.807 294 S HN 0.396 nan 8.310 nan 0.000 0.500 295 S N 1.453 117.175 115.700 0.037 0.000 2.618 295 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 295 S C -1.471 173.145 174.600 0.026 0.000 1.138 295 S CA -1.102 57.117 58.200 0.030 0.000 0.844 295 S CB 1.382 64.599 63.200 0.029 0.000 1.127 295 S HN 0.615 nan 8.310 nan 0.000 0.474 296 D N 1.944 122.357 120.400 0.022 0.000 2.280 296 D HA 0.486 5.126 4.640 -0.000 0.000 0.236 296 D C -0.658 175.652 176.300 0.016 0.000 1.082 296 D CA -0.307 53.704 54.000 0.018 0.000 0.834 296 D CB 0.905 41.715 40.800 0.017 0.000 1.100 296 D HN 0.129 nan 8.370 nan 0.000 0.486 297 L N 1.713 122.945 121.223 0.015 0.000 2.334 297 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 297 L C 0.352 177.228 176.870 0.010 0.000 1.018 297 L CA -0.839 54.009 54.840 0.012 0.000 0.811 297 L CB 0.887 42.953 42.059 0.011 0.000 1.271 297 L HN 0.103 nan 8.230 nan 0.000 0.443 298 K N -0.097 120.308 120.400 0.008 0.000 2.259 298 K HA 0.660 4.979 4.320 -0.000 0.000 0.249 298 K C 0.161 176.764 176.600 0.005 0.000 0.942 298 K CA -0.453 55.837 56.287 0.006 0.000 0.816 298 K CB 1.530 34.033 32.500 0.006 0.000 1.155 298 K HN 0.738 nan 8.250 nan 0.000 0.428 299 G N -0.127 108.676 108.800 0.004 0.000 2.636 299 G HA2 0.374 4.334 3.960 -0.000 0.000 0.246 299 G HA3 0.374 4.334 3.960 -0.000 0.000 0.246 299 G C -0.448 174.453 174.900 0.001 0.000 1.216 299 G CA 0.123 45.224 45.100 0.002 0.000 0.854 299 G HN 0.437 nan 8.290 nan 0.000 0.572 300 T N -1.497 113.057 114.554 -0.000 0.000 2.762 300 T HA 0.457 4.807 4.350 -0.000 0.000 0.301 300 T C -1.385 173.314 174.700 -0.001 0.000 1.299 300 T CA -0.645 61.455 62.100 -0.001 0.000 1.005 300 T CB 1.755 70.622 68.868 -0.001 0.000 1.377 300 T HN 0.600 nan 8.240 nan 0.000 0.504 301 E N 1.608 121.807 120.200 -0.001 0.000 2.166 301 E HA 0.582 4.932 4.350 -0.000 0.000 0.275 301 E C -1.080 175.518 176.600 -0.002 0.000 0.941 301 E CA -0.603 55.796 56.400 -0.002 0.000 0.784 301 E CB 0.772 30.472 29.700 -0.001 0.000 1.115 301 E HN 0.509 nan 8.360 nan 0.000 0.399 302 I N 6.244 126.812 120.570 -0.003 0.000 2.420 302 I HA 0.347 4.517 4.170 -0.000 0.000 0.282 302 I C -0.241 175.874 176.117 -0.003 0.000 1.019 302 I CA -0.629 60.668 61.300 -0.004 0.000 1.130 302 I CB 0.672 38.668 38.000 -0.007 0.000 1.262 302 I HN 0.685 nan 8.210 nan 0.000 0.454 303 C N 2.508 121.807 119.300 -0.001 0.000 3.276 303 C HA 0.866 5.326 4.460 -0.000 0.000 0.370 303 C C 0.785 175.777 174.990 0.003 0.000 1.624 303 C CA -0.596 58.423 59.018 0.000 0.000 1.179 303 C CB 0.783 28.523 27.740 -0.000 0.000 1.909 303 C HN 0.999 nan 8.230 nan 0.000 0.434 304 G N 0.289 109.091 108.800 0.003 0.000 2.953 304 G HA2 0.303 4.263 3.960 -0.000 0.000 0.304 304 G HA3 0.303 4.263 3.960 -0.000 0.000 0.304 304 G C 1.221 176.130 174.900 0.015 0.000 0.243 304 G CA 1.799 46.903 45.100 0.007 0.000 1.218 304 G HN 2.889 nan 8.290 nan 0.000 0.250 305 A N 1.071 123.904 122.820 0.022 0.000 2.617 305 A HA -0.303 4.017 4.320 -0.000 0.000 0.236 305 A C 1.972 179.578 177.584 0.036 0.000 0.551 305 A CA 2.172 54.234 52.037 0.042 0.000 1.144 305 A CB -1.575 17.455 19.000 0.051 0.000 1.384 305 A HN 2.198 nan 8.150 nan 0.000 0.694 306 L N 0.274 121.509 121.223 0.020 0.000 2.179 306 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 306 L C 2.135 179.011 176.870 0.009 0.000 1.096 306 L CA 2.062 56.910 54.840 0.012 0.000 0.779 306 L CB -0.357 41.705 42.059 0.005 0.000 0.922 306 L HN 0.571 nan 8.230 nan 0.000 0.443 307 I N 1.494 122.069 120.570 0.008 0.000 2.118 307 I HA -0.210 3.960 4.170 -0.000 0.000 0.241 307 I C -0.249 175.872 176.117 0.008 0.000 1.070 307 I CA 1.804 63.107 61.300 0.005 0.000 1.327 307 I CB -2.944 35.058 38.000 0.003 0.000 1.034 307 I HN 0.299 nan 8.210 nan 0.000 0.405 308 P HA -0.108 nan 4.420 nan 0.000 0.230 308 P C 1.364 178.675 177.300 0.018 0.000 1.158 308 P CA 1.204 64.315 63.100 0.018 0.000 0.769 308 P CB -0.200 31.514 31.700 0.023 0.000 0.807 309 R N -0.203 120.306 120.500 0.015 0.000 2.297 309 R HA 0.129 4.469 4.340 -0.000 0.000 0.197 309 R C 0.729 177.030 176.300 0.003 0.000 0.943 309 R CA 0.558 56.663 56.100 0.009 0.000 1.038 309 R CB -0.074 30.230 30.300 0.007 0.000 0.957 309 R HN 0.237 nan 8.270 nan 0.000 0.484 310 L N -3.368 117.854 121.223 -0.002 0.000 3.695 310 L HA 0.231 4.571 4.340 -0.000 0.000 0.349 310 L C 1.052 177.911 176.870 -0.018 0.000 1.304 310 L CA -0.122 54.709 54.840 -0.015 0.000 1.078 310 L CB -0.923 41.122 42.059 -0.024 0.000 1.440 310 L HN -0.078 nan 8.230 nan 0.000 0.620 311 I N -1.968 118.599 120.570 -0.004 0.000 2.143 311 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 311 I C 1.340 177.451 176.117 -0.009 0.000 1.068 311 I CA 2.055 63.354 61.300 -0.001 0.000 1.326 311 I CB -0.511 37.497 38.000 0.013 0.000 1.028 311 I HN 0.167 nan 8.210 nan 0.000 0.412 312 D N 0.635 121.031 120.400 -0.007 0.000 2.347 312 D HA -0.058 4.582 4.640 -0.000 0.000 0.213 312 D C 1.778 178.030 176.300 -0.080 0.000 0.985 312 D CA 0.763 54.751 54.000 -0.020 0.000 0.879 312 D CB 0.026 40.837 40.800 0.017 0.000 0.919 312 D HN 0.510 nan 8.370 nan 0.000 0.526 313 E N -0.179 119.965 120.200 -0.093 0.000 2.474 313 E HA 0.138 4.488 4.350 -0.000 0.000 0.194 313 E C 1.973 178.501 176.600 -0.120 0.000 1.041 313 E CA -0.109 56.199 56.400 -0.154 0.000 0.874 313 E CB 0.047 29.664 29.700 -0.139 0.000 0.914 313 E HN 0.229 nan 8.360 nan 0.000 0.498 314 L N 0.712 121.890 121.223 -0.075 0.000 2.127 314 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 314 L C -0.727 176.111 176.870 -0.053 0.000 1.089 314 L CA 1.248 56.056 54.840 -0.053 0.000 0.757 314 L CB -1.182 40.858 42.059 -0.032 0.000 0.899 314 L HN 0.156 nan 8.230 nan 0.000 0.434 315 P HA -0.175 nan 4.420 nan 0.000 0.215 315 P C 1.808 179.083 177.300 -0.042 0.000 1.157 315 P CA 1.441 64.518 63.100 -0.039 0.000 0.863 315 P CB -0.033 31.648 31.700 -0.032 0.000 0.787 316 I N -4.049 116.466 120.570 -0.092 0.000 2.439 316 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 316 I C 2.064 178.136 176.117 -0.076 0.000 1.139 316 I CA 1.477 62.719 61.300 -0.096 0.000 1.438 316 I CB -0.920 36.917 38.000 -0.272 0.000 1.085 316 I HN -0.182 nan 8.210 nan 0.000 0.427 317 I N 1.907 122.427 120.570 -0.084 0.000 2.394 317 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 317 I C 2.973 179.070 176.117 -0.033 0.000 1.136 317 I CA 1.213 62.480 61.300 -0.055 0.000 1.425 317 I CB -0.450 37.517 38.000 -0.053 0.000 1.079 317 I HN 0.346 nan 8.210 nan 0.000 0.425 318 A N 0.835 123.638 122.820 -0.030 0.000 1.902 318 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 318 A C 2.387 179.963 177.584 -0.014 0.000 1.181 318 A CA 1.353 53.379 52.037 -0.018 0.000 0.623 318 A CB -0.782 18.209 19.000 -0.015 0.000 0.818 318 A HN 0.426 nan 8.150 nan 0.000 0.443 319 L N -0.923 120.292 121.223 -0.013 0.000 2.017 319 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 319 L C 2.525 179.393 176.870 -0.004 0.000 1.073 319 L CA 2.100 56.936 54.840 -0.006 0.000 0.745 319 L CB -0.456 41.605 42.059 0.004 0.000 0.894 319 L HN 0.475 nan 8.230 nan 0.000 0.432 320 L N 0.635 121.853 121.223 -0.007 0.000 2.013 320 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 320 L C 2.602 179.471 176.870 -0.002 0.000 1.073 320 L CA 2.240 57.078 54.840 -0.003 0.000 0.753 320 L CB -0.796 41.256 42.059 -0.012 0.000 0.890 320 L HN 0.260 nan 8.230 nan 0.000 0.432 321 A N -2.083 120.733 122.820 -0.006 0.000 1.969 321 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 321 A C 2.230 179.812 177.584 -0.002 0.000 1.169 321 A CA 1.975 54.009 52.037 -0.004 0.000 0.635 321 A CB -1.082 17.914 19.000 -0.007 0.000 0.810 321 A HN 0.519 nan 8.150 nan 0.000 0.445 322 T N 0.032 114.583 114.554 -0.004 0.000 2.929 322 T HA -0.085 4.265 4.350 -0.000 0.000 0.271 322 T C 1.626 176.326 174.700 -0.000 0.000 1.085 322 T CA 1.368 63.465 62.100 -0.004 0.000 1.125 322 T CB -0.132 68.730 68.868 -0.010 0.000 0.874 322 T HN 0.450 nan 8.240 nan 0.000 0.494 323 Q N -0.068 119.733 119.800 0.003 0.000 2.319 323 Q HA 0.410 4.750 4.340 -0.000 0.000 0.202 323 Q C 0.656 176.661 176.000 0.009 0.000 0.896 323 Q CA -0.082 55.726 55.803 0.007 0.000 0.942 323 Q CB 0.260 29.005 28.738 0.011 0.000 1.083 323 Q HN 0.491 nan 8.270 nan 0.000 0.510 324 A N 1.017 123.841 122.820 0.006 0.000 2.279 324 A HA 0.395 4.715 4.320 -0.000 0.000 0.303 324 A C 0.152 177.740 177.584 0.007 0.000 1.108 324 A CA -0.493 51.549 52.037 0.007 0.000 0.830 324 A CB 0.711 19.714 19.000 0.005 0.000 1.106 324 A HN -0.025 nan 8.150 nan 0.000 0.493 325 Q N 0.349 120.154 119.800 0.008 0.000 2.314 325 Q HA 0.470 4.810 4.340 -0.000 0.000 0.258 325 Q C 0.747 176.751 176.000 0.006 0.000 0.954 325 Q CA 1.283 57.091 55.803 0.008 0.000 0.890 325 Q CB 1.005 29.747 28.738 0.008 0.000 1.210 325 Q HN 1.690 nan 8.270 nan 0.000 0.410 326 G N 0.659 109.463 108.800 0.006 0.000 2.698 326 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 326 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 326 G C -0.773 174.129 174.900 0.004 0.000 1.345 326 G CA -0.522 44.581 45.100 0.005 0.000 0.871 326 G HN 0.482 nan 8.290 nan 0.000 0.540 327 V N 0.165 120.081 119.914 0.003 0.000 2.644 327 V HA 0.726 4.846 4.120 -0.000 0.000 0.295 327 V C 0.855 176.949 176.094 0.001 0.000 1.053 327 V CA 0.532 62.833 62.300 0.002 0.000 0.987 327 V CB 1.599 33.424 31.823 0.002 0.000 1.006 327 V HN 1.327 nan 8.190 nan 0.000 0.472 328 T N 3.809 118.363 114.554 -0.000 0.000 2.840 328 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 328 T C -1.052 173.647 174.700 -0.002 0.000 0.991 328 T CA -0.338 61.761 62.100 -0.001 0.000 0.964 328 T CB 1.164 70.030 68.868 -0.003 0.000 0.954 328 T HN 0.370 nan 8.240 nan 0.000 0.438 329 V N 6.865 126.778 119.914 -0.002 0.000 2.483 329 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 329 V C -0.112 175.980 176.094 -0.004 0.000 1.035 329 V CA -0.759 61.540 62.300 -0.002 0.000 0.896 329 V CB 1.601 33.423 31.823 -0.001 0.000 0.986 329 V HN 0.830 nan 8.190 nan 0.000 0.447 330 I N 5.830 126.397 120.570 -0.004 0.000 2.410 330 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 330 I C -0.185 175.929 176.117 -0.004 0.000 1.009 330 I CA -0.378 60.919 61.300 -0.005 0.000 1.111 330 I CB 1.431 39.426 38.000 -0.007 0.000 1.262 330 I HN 0.738 nan 8.210 nan 0.000 0.443 331 K N 3.553 123.951 120.400 -0.004 0.000 2.439 331 K HA 0.583 4.903 4.320 -0.000 0.000 0.260 331 K C -0.763 175.835 176.600 -0.003 0.000 1.032 331 K CA -0.780 55.505 56.287 -0.003 0.000 0.882 331 K CB 1.555 34.054 32.500 -0.003 0.000 1.420 331 K HN 0.305 nan 8.250 nan 0.000 0.455 332 D N -1.068 119.330 120.400 -0.003 0.000 3.012 332 D HA -0.175 4.465 4.640 -0.000 0.000 0.222 332 D C -0.213 176.086 176.300 -0.003 0.000 1.167 332 D CA 1.490 55.488 54.000 -0.003 0.000 0.854 332 D CB -1.343 39.455 40.800 -0.003 0.000 1.107 332 D HN 0.694 nan 8.370 nan 0.000 0.421 333 A N 0.535 123.353 122.820 -0.003 0.000 2.827 333 A HA 0.195 4.515 4.320 -0.000 0.000 0.300 333 A C 1.720 179.303 177.584 -0.002 0.000 1.237 333 A CA -0.079 51.956 52.037 -0.002 0.000 0.964 333 A CB 0.232 19.230 19.000 -0.004 0.000 1.143 333 A HN 0.185 nan 8.150 nan 0.000 0.554 334 E N 0.520 120.719 120.200 -0.002 0.000 2.267 334 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 334 E C 0.564 177.164 176.600 0.001 0.000 0.998 334 E CA 0.950 57.349 56.400 -0.001 0.000 0.830 334 E CB -0.218 29.480 29.700 -0.002 0.000 0.751 334 E HN 0.568 nan 8.360 nan 0.000 0.491 335 E N 0.929 121.130 120.200 0.003 0.000 2.333 335 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 335 E C 2.222 178.827 176.600 0.008 0.000 1.007 335 E CA 0.343 56.747 56.400 0.006 0.000 0.845 335 E CB -0.181 29.524 29.700 0.008 0.000 0.766 335 E HN 0.430 nan 8.360 nan 0.000 0.507 336 L N 0.399 121.625 121.223 0.005 0.000 2.191 336 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 336 L C 2.202 179.076 176.870 0.005 0.000 1.103 336 L CA 1.099 55.942 54.840 0.005 0.000 0.769 336 L CB -0.256 41.803 42.059 0.001 0.000 0.908 336 L HN 0.039 nan 8.230 nan 0.000 0.438 337 K N -0.701 119.700 120.400 0.002 0.000 2.283 337 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 337 K C 1.599 178.199 176.600 -0.000 0.000 1.048 337 K CA 0.718 57.004 56.287 -0.002 0.000 0.948 337 K CB 0.015 32.512 32.500 -0.005 0.000 0.742 337 K HN 0.132 nan 8.250 nan 0.000 0.458 338 V N 1.133 121.051 119.914 0.006 0.000 3.444 338 V HA 0.035 4.155 4.120 -0.000 0.000 0.308 338 V C 0.143 176.248 176.094 0.017 0.000 1.371 338 V CA 0.086 62.392 62.300 0.009 0.000 1.141 338 V CB -0.264 31.564 31.823 0.009 0.000 1.037 338 V HN 0.106 nan 8.190 nan 0.000 0.433 339 K N 0.225 120.639 120.400 0.023 0.000 2.583 339 K HA 0.238 4.558 4.320 -0.000 0.000 0.266 339 K C 1.311 177.940 176.600 0.048 0.000 1.037 339 K CA -0.156 56.154 56.287 0.040 0.000 0.996 339 K CB 0.169 32.695 32.500 0.043 0.000 1.307 339 K HN 0.069 nan 8.250 nan 0.000 0.502 340 E N 0.379 120.625 120.200 0.077 0.000 2.208 340 E HA -0.166 4.184 4.350 -0.000 0.000 0.202 340 E C 0.458 177.103 176.600 0.074 0.000 1.014 340 E CA 1.695 58.150 56.400 0.091 0.000 0.819 340 E CB -0.100 29.690 29.700 0.151 0.000 0.735 340 E HN 0.715 nan 8.360 nan 0.000 0.469 341 T N -3.404 111.185 114.554 0.058 0.000 2.816 341 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 341 T C -1.084 173.624 174.700 0.014 0.000 1.230 341 T CA -1.106 61.014 62.100 0.034 0.000 1.007 341 T CB 1.546 70.458 68.868 0.073 0.000 1.289 341 T HN -0.167 nan 8.240 nan 0.000 0.508 342 D N 0.316 120.708 120.400 -0.014 0.000 2.367 342 D HA 0.149 4.789 4.640 -0.000 0.000 0.255 342 D C 0.948 177.249 176.300 0.002 0.000 1.300 342 D CA -0.255 53.737 54.000 -0.013 0.000 0.959 342 D CB 0.510 41.291 40.800 -0.032 0.000 1.064 342 D HN 0.485 nan 8.370 nan 0.000 0.509 343 R N 3.070 123.575 120.500 0.009 0.000 2.339 343 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 343 R C 1.569 177.873 176.300 0.007 0.000 1.018 343 R CA 0.320 56.427 56.100 0.012 0.000 1.036 343 R CB 0.396 30.700 30.300 0.006 0.000 0.899 343 R HN 0.548 nan 8.270 nan 0.000 0.473 344 I N -0.449 120.123 120.570 0.003 0.000 2.385 344 I HA -0.173 3.997 4.170 -0.000 0.000 0.244 344 I C 2.377 178.496 176.117 0.004 0.000 1.089 344 I CA 0.765 62.066 61.300 0.001 0.000 1.410 344 I CB 0.025 38.023 38.000 -0.002 0.000 1.117 344 I HN 0.048 nan 8.210 nan 0.000 0.429 345 Q N 0.868 120.668 119.800 0.000 0.000 2.046 345 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 345 Q C 2.066 178.078 176.000 0.020 0.000 0.975 345 Q CA 1.872 57.676 55.803 0.002 0.000 0.836 345 Q CB -0.239 28.489 28.738 -0.017 0.000 0.896 345 Q HN 0.300 nan 8.270 nan 0.000 0.428 346 V N -0.508 119.424 119.914 0.031 0.000 2.358 346 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 346 V C 2.237 178.372 176.094 0.069 0.000 1.047 346 V CA 1.478 63.828 62.300 0.083 0.000 1.035 346 V CB -0.531 31.368 31.823 0.127 0.000 0.658 346 V HN 0.213 nan 8.190 nan 0.000 0.452 347 V N 0.320 120.258 119.914 0.040 0.000 2.358 347 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 347 V C 2.716 178.821 176.094 0.019 0.000 1.047 347 V CA 1.981 64.295 62.300 0.023 0.000 1.035 347 V CB -1.054 30.774 31.823 0.009 0.000 0.658 347 V HN 0.549 nan 8.190 nan 0.000 0.452 348 A N 0.040 122.871 122.820 0.017 0.000 1.858 348 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 348 A C 2.003 179.599 177.584 0.020 0.000 1.190 348 A CA 2.123 54.168 52.037 0.014 0.000 0.617 348 A CB -0.701 18.306 19.000 0.011 0.000 0.827 348 A HN 0.536 nan 8.150 nan 0.000 0.443 349 D N 0.062 120.482 120.400 0.034 0.000 2.117 349 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 349 D C 2.263 178.588 176.300 0.042 0.000 0.987 349 D CA 1.589 55.616 54.000 0.045 0.000 0.829 349 D CB -0.542 40.300 40.800 0.070 0.000 0.961 349 D HN 0.419 nan 8.370 nan 0.000 0.460 350 A N 0.812 123.658 122.820 0.043 0.000 1.858 350 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 350 A C 2.414 179.996 177.584 -0.003 0.000 1.190 350 A CA 1.100 53.151 52.037 0.024 0.000 0.617 350 A CB -0.862 18.151 19.000 0.022 0.000 0.827 350 A HN 0.211 nan 8.150 nan 0.000 0.443 351 L N -0.470 120.749 121.223 -0.008 0.000 2.109 351 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 351 L C 2.207 179.052 176.870 -0.043 0.000 1.086 351 L CA 0.962 55.784 54.840 -0.030 0.000 0.760 351 L CB -0.683 41.363 42.059 -0.021 0.000 0.910 351 L HN 0.365 nan 8.230 nan 0.000 0.437 352 N N 0.108 118.798 118.700 -0.017 0.000 2.223 352 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 352 N C 2.057 177.562 175.510 -0.008 0.000 1.016 352 N CA 1.682 54.726 53.050 -0.009 0.000 0.863 352 N CB -0.220 38.274 38.487 0.012 0.000 0.983 352 N HN 0.350 nan 8.380 nan 0.000 0.429 353 S N -0.338 115.363 115.700 0.001 0.000 2.507 353 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 353 S C 1.581 176.163 174.600 -0.031 0.000 0.988 353 S CA 0.573 58.793 58.200 0.034 0.000 0.944 353 S CB -0.138 63.088 63.200 0.043 0.000 0.762 353 S HN 0.247 nan 8.310 nan 0.000 0.526 354 M N 0.340 119.825 119.600 -0.191 0.000 2.356 354 M HA 0.363 4.843 4.480 -0.000 0.000 0.262 354 M C 1.364 177.223 176.300 -0.736 0.000 1.097 354 M CA 0.470 55.492 55.300 -0.463 0.000 0.991 354 M CB 1.186 33.656 32.600 -0.216 0.000 1.450 354 M HN 0.596 nan 8.290 nan 0.000 0.495 355 G N -0.235 108.279 108.800 -0.476 0.000 3.509 355 G HA2 0.200 4.160 3.960 -0.000 0.000 0.220 355 G HA3 0.200 4.160 3.960 -0.000 0.000 0.220 355 G C 0.377 175.239 174.900 -0.063 0.000 0.951 355 G CA -0.037 44.917 45.100 -0.243 0.000 0.844 355 G HN 0.619 nan 8.290 nan 0.000 0.568 356 A N 0.113 122.896 122.820 -0.063 0.000 6.048 356 A HA 0.182 4.502 4.320 -0.000 0.000 0.289 356 A C 0.756 178.336 177.584 -0.006 0.000 1.956 356 A CA 2.147 54.174 52.037 -0.017 0.000 0.733 356 A CB -1.261 17.748 19.000 0.014 0.000 1.204 356 A HN 2.067 nan 8.150 nan 0.000 0.387 357 D N -2.914 117.489 120.400 0.004 0.000 2.924 357 D HA -0.105 4.535 4.640 -0.000 0.000 0.224 357 D C -0.521 175.780 176.300 0.003 0.000 1.080 357 D CA 1.367 55.371 54.000 0.006 0.000 0.781 357 D CB -1.492 39.312 40.800 0.007 0.000 1.087 357 D HN 1.037 nan 8.370 nan 0.000 0.441 358 I N 0.609 121.181 120.570 0.003 0.000 2.418 358 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 358 I C 0.203 176.323 176.117 0.004 0.000 1.008 358 I CA -0.528 60.773 61.300 0.002 0.000 1.104 358 I CB 2.080 40.080 38.000 0.000 0.000 1.264 358 I HN -0.149 nan 8.210 nan 0.000 0.438 359 T N 7.462 122.018 114.554 0.004 0.000 2.770 359 T HA 0.337 4.687 4.350 -0.000 0.000 0.297 359 T C -2.438 172.264 174.700 0.002 0.000 0.997 359 T CA -1.310 60.792 62.100 0.004 0.000 0.949 359 T CB 1.045 69.916 68.868 0.004 0.000 0.941 359 T HN 0.349 nan 8.240 nan 0.000 0.457 360 P HA 0.275 nan 4.420 nan 0.000 0.275 360 P C -0.248 177.052 177.300 0.000 0.000 1.228 360 P CA -0.258 62.842 63.100 0.001 0.000 0.786 360 P CB 0.905 32.606 31.700 0.002 0.000 0.927 361 T N -2.137 112.416 114.554 -0.001 0.000 2.858 361 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 361 T C 1.238 175.936 174.700 -0.003 0.000 1.052 361 T CA -0.312 61.787 62.100 -0.002 0.000 1.009 361 T CB 0.982 69.849 68.868 -0.002 0.000 1.241 361 T HN 0.228 nan 8.240 nan 0.000 0.542 362 A N 0.534 123.352 122.820 -0.003 0.000 2.015 362 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 362 A C 1.482 179.064 177.584 -0.004 0.000 1.163 362 A CA 1.738 53.773 52.037 -0.004 0.000 0.646 362 A CB -0.813 18.184 19.000 -0.004 0.000 0.806 362 A HN 0.936 nan 8.150 nan 0.000 0.448 363 D N -3.064 117.334 120.400 -0.003 0.000 2.571 363 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 363 D C 0.597 176.895 176.300 -0.003 0.000 1.267 363 D CA 0.756 54.754 54.000 -0.003 0.000 0.823 363 D CB -0.073 40.725 40.800 -0.004 0.000 1.056 363 D HN 0.481 nan 8.370 nan 0.000 0.494 364 G N 0.185 108.983 108.800 -0.003 0.000 2.591 364 G HA2 0.393 4.353 3.960 -0.000 0.000 0.104 364 G HA3 0.393 4.353 3.960 -0.000 0.000 0.104 364 G C -1.342 173.556 174.900 -0.003 0.000 1.097 364 G CA -0.087 45.011 45.100 -0.003 0.000 1.076 364 G HN 0.465 nan 8.290 nan 0.000 0.485 365 M N -0.997 118.601 119.600 -0.003 0.000 2.694 365 M HA 0.758 5.238 4.480 -0.000 0.000 0.276 365 M C -2.030 174.268 176.300 -0.002 0.000 1.167 365 M CA -0.900 54.399 55.300 -0.002 0.000 0.849 365 M CB 2.043 34.641 32.600 -0.002 0.000 1.705 365 M HN 0.426 nan 8.290 nan 0.000 0.504 366 I N 2.579 123.149 120.570 -0.001 0.000 2.418 366 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 366 I C -1.148 174.969 176.117 -0.000 0.000 1.008 366 I CA -0.686 60.614 61.300 -0.000 0.000 1.104 366 I CB 1.965 39.966 38.000 0.000 0.000 1.264 366 I HN 0.608 nan 8.210 nan 0.000 0.438 367 I N 6.044 126.613 120.570 -0.001 0.000 2.378 367 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 367 I C -0.141 175.976 176.117 0.001 0.000 0.992 367 I CA -0.714 60.585 61.300 -0.001 0.000 1.154 367 I CB 1.825 39.824 38.000 -0.003 0.000 1.315 367 I HN 0.488 nan 8.210 nan 0.000 0.448 368 K N 4.959 125.360 120.400 0.002 0.000 2.263 368 K HA 0.525 4.845 4.320 -0.000 0.000 0.272 368 K C 0.073 176.675 176.600 0.003 0.000 1.033 368 K CA -0.357 55.932 56.287 0.003 0.000 0.884 368 K CB 1.337 33.840 32.500 0.005 0.000 1.107 368 K HN 0.835 nan 8.250 nan 0.000 0.460 369 G N 2.276 111.078 108.800 0.004 0.000 2.562 369 G HA2 0.216 4.175 3.960 -0.000 0.000 0.275 369 G HA3 0.216 4.175 3.960 -0.000 0.000 0.275 369 G C -0.560 174.344 174.900 0.006 0.000 1.196 369 G CA -0.164 44.938 45.100 0.004 0.000 0.908 369 G HN 0.610 nan 8.290 nan 0.000 0.524 370 K N -0.702 119.702 120.400 0.006 0.000 3.414 370 K HA -0.132 4.188 4.320 -0.000 0.000 0.277 370 K C -0.302 176.304 176.600 0.009 0.000 1.160 370 K CA 0.351 56.643 56.287 0.009 0.000 0.832 370 K CB -1.819 30.687 32.500 0.010 0.000 1.326 370 K HN 0.570 nan 8.250 nan 0.000 0.466 371 S N 0.401 116.104 115.700 0.005 0.000 2.462 371 S HA 0.704 5.174 4.470 -0.000 0.000 0.294 371 S C 0.112 174.715 174.600 0.004 0.000 1.144 371 S CA -0.251 57.952 58.200 0.005 0.000 1.088 371 S CB 1.736 64.932 63.200 -0.007 0.000 1.009 371 S HN 0.470 nan 8.310 nan 0.000 0.484 372 A N 3.925 126.754 122.820 0.016 0.000 2.320 372 A HA 0.597 4.917 4.320 -0.000 0.000 0.287 372 A C -0.067 177.523 177.584 0.011 0.000 1.181 372 A CA -0.533 51.517 52.037 0.022 0.000 0.831 372 A CB -0.073 18.950 19.000 0.038 0.000 1.102 372 A HN 0.837 nan 8.150 nan 0.000 0.513 373 L N 2.433 123.649 121.223 -0.013 0.000 2.399 373 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 373 L C 0.454 177.314 176.870 -0.016 0.000 1.089 373 L CA -0.787 54.004 54.840 -0.082 0.000 0.802 373 L CB 1.118 43.126 42.059 -0.085 0.000 1.180 373 L HN 1.037 nan 8.230 nan 0.000 0.454 374 H N -1.016 118.061 119.070 0.011 0.000 2.931 374 H HA 0.673 5.229 4.556 -0.000 0.000 0.331 374 H C -0.117 175.216 175.328 0.008 0.000 1.273 374 H CA -0.801 55.252 56.048 0.009 0.000 1.171 374 H CB 0.439 30.206 29.762 0.008 0.000 1.898 374 H HN 0.587 nan 8.280 nan 0.000 0.562 375 G N -0.673 108.295 108.800 0.280 0.000 2.614 375 G HA2 0.493 4.453 3.960 -0.000 0.000 0.239 375 G HA3 0.493 4.453 3.960 -0.000 0.000 0.239 375 G C -0.544 174.482 174.900 0.209 0.000 1.240 375 G CA 0.263 45.467 45.100 0.173 0.000 0.842 375 G HN 1.119 nan 8.290 nan 0.000 0.584 376 A N 0.719 123.597 122.820 0.096 0.000 2.522 376 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 376 A C -0.635 176.966 177.584 0.028 0.000 1.039 376 A CA -0.695 51.385 52.037 0.073 0.000 0.643 376 A CB 0.930 19.967 19.000 0.062 0.000 1.310 376 A HN 0.976 nan 8.150 nan 0.000 0.436 377 R N 0.740 121.249 120.500 0.016 0.000 2.387 377 R HA 0.697 5.037 4.340 -0.000 0.000 0.314 377 R C -1.778 174.504 176.300 -0.030 0.000 0.958 377 R CA -0.305 55.789 56.100 -0.011 0.000 0.846 377 R CB 1.443 31.736 30.300 -0.012 0.000 1.147 377 R HN 0.613 nan 8.270 nan 0.000 0.447 378 V N 4.052 123.932 119.914 -0.056 0.000 2.604 378 V HA 0.338 4.458 4.120 -0.000 0.000 0.305 378 V C -0.585 175.401 176.094 -0.179 0.000 1.043 378 V CA -0.978 61.266 62.300 -0.093 0.000 0.888 378 V CB 2.008 33.792 31.823 -0.063 0.000 0.995 378 V HN 0.826 nan 8.190 nan 0.000 0.429 379 N N 1.758 120.253 118.700 -0.342 0.000 2.399 379 N HA 0.341 5.081 4.740 -0.000 0.000 0.295 379 N C 0.914 176.067 175.510 -0.595 0.000 1.048 379 N CA -0.287 52.431 53.050 -0.553 0.000 0.886 379 N CB 1.942 39.860 38.487 -0.948 0.000 1.185 379 N HN 0.643 nan 8.380 nan 0.000 0.487 380 T N 2.577 116.923 114.554 -0.346 0.000 2.951 380 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 380 T C 0.159 174.845 174.700 -0.022 0.000 1.073 380 T CA 0.599 62.608 62.100 -0.152 0.000 1.134 380 T CB -0.564 68.264 68.868 -0.066 0.000 0.884 380 T HN 0.684 nan 8.240 nan 0.000 0.479 381 F N 0.171 120.130 119.950 0.015 0.000 3.084 381 F HA -0.238 4.289 4.527 -0.000 0.000 0.286 381 F C 1.316 177.133 175.800 0.028 0.000 0.855 381 F CA 0.216 58.228 58.000 0.019 0.000 1.091 381 F CB -2.120 36.889 39.000 0.015 0.000 1.177 381 F HN 0.377 nan 8.300 nan 0.000 0.542 382 G N 0.320 109.208 108.800 0.147 0.000 2.160 382 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 382 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 382 G C -0.388 174.594 174.900 0.137 0.000 1.008 382 G CA 0.237 45.408 45.100 0.119 0.000 0.724 382 G HN 0.569 nan 8.290 nan 0.000 0.514 383 D N 0.078 120.564 120.400 0.143 0.000 2.441 383 D HA 0.354 4.994 4.640 -0.000 0.000 0.231 383 D C 1.812 178.187 176.300 0.125 0.000 1.073 383 D CA -0.423 53.679 54.000 0.171 0.000 0.850 383 D CB 0.229 41.101 40.800 0.120 0.000 1.062 383 D HN 0.362 nan 8.370 nan 0.000 0.524 384 H N 4.486 123.548 119.070 -0.013 0.000 2.390 384 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 384 H C 0.960 176.206 175.328 -0.135 0.000 1.106 384 H CA 1.096 57.097 56.048 -0.078 0.000 1.297 384 H CB -0.100 29.633 29.762 -0.049 0.000 1.375 384 H HN 0.382 nan 8.280 nan 0.000 0.509 385 R N 0.096 120.247 120.500 -0.582 0.000 2.148 385 R HA 0.038 4.378 4.340 -0.000 0.000 0.223 385 R C 2.340 178.547 176.300 -0.154 0.000 1.088 385 R CA 0.702 56.610 56.100 -0.320 0.000 0.985 385 R CB 0.137 30.264 30.300 -0.288 0.000 0.880 385 R HN 0.289 nan 8.270 nan 0.000 0.451 386 I N 0.646 121.142 120.570 -0.124 0.000 2.252 386 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 386 I C 2.478 178.524 176.117 -0.118 0.000 1.102 386 I CA 1.444 62.703 61.300 -0.067 0.000 1.385 386 I CB -1.581 36.414 38.000 -0.008 0.000 1.064 386 I HN 0.199 nan 8.210 nan 0.000 0.414 387 G N 0.695 109.396 108.800 -0.165 0.000 2.433 387 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 387 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 387 G C 1.751 176.431 174.900 -0.365 0.000 1.186 387 G CA 0.581 45.560 45.100 -0.200 0.000 0.779 387 G HN 0.250 nan 8.290 nan 0.000 0.543 388 M N -0.083 119.097 119.600 -0.699 0.000 2.213 388 M HA 0.057 4.537 4.480 -0.000 0.000 0.263 388 M C 2.584 178.537 176.300 -0.578 0.000 1.062 388 M CA 1.239 55.806 55.300 -1.222 0.000 1.105 388 M CB -0.276 30.893 32.600 -2.386 0.000 1.385 388 M HN 0.340 nan 8.290 nan 0.000 0.417 389 M N -0.072 119.396 119.600 -0.220 0.000 2.117 389 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 389 M C 1.731 178.014 176.300 -0.028 0.000 1.065 389 M CA 1.781 57.087 55.300 0.011 0.000 1.114 389 M CB -0.245 32.378 32.600 0.038 0.000 1.361 389 M HN 0.147 nan 8.290 nan 0.000 0.408 390 T N 1.050 115.567 114.554 -0.062 0.000 2.867 390 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 390 T C 1.806 176.511 174.700 0.008 0.000 1.057 390 T CA 1.354 63.439 62.100 -0.027 0.000 1.136 390 T CB -0.427 68.421 68.868 -0.032 0.000 0.874 390 T HN 0.599 nan 8.240 nan 0.000 0.466 391 A N 2.014 124.839 122.820 0.009 0.000 1.898 391 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 391 A C 2.312 179.970 177.584 0.124 0.000 1.181 391 A CA 1.464 53.579 52.037 0.130 0.000 0.620 391 A CB -0.755 18.402 19.000 0.263 0.000 0.819 391 A HN 0.703 nan 8.150 nan 0.000 0.442 392 I N -2.399 118.225 120.570 0.090 0.000 2.252 392 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 392 I C 2.502 178.660 176.117 0.069 0.000 1.102 392 I CA 1.329 62.689 61.300 0.100 0.000 1.385 392 I CB -0.768 37.294 38.000 0.102 0.000 1.064 392 I HN 0.182 nan 8.210 nan 0.000 0.414 393 A N 1.773 124.619 122.820 0.043 0.000 1.908 393 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 393 A C 2.612 180.209 177.584 0.021 0.000 1.181 393 A CA 2.121 54.171 52.037 0.022 0.000 0.627 393 A CB -1.074 17.927 19.000 0.002 0.000 0.818 393 A HN 0.587 nan 8.150 nan 0.000 0.445 394 A N -0.135 122.704 122.820 0.032 0.000 1.986 394 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 394 A C 2.086 179.689 177.584 0.032 0.000 1.171 394 A CA 1.563 53.619 52.037 0.033 0.000 0.640 394 A CB -0.684 18.345 19.000 0.049 0.000 0.811 394 A HN 0.520 nan 8.150 nan 0.000 0.451 395 L N -0.866 120.382 121.223 0.042 0.000 2.187 395 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 395 L C 1.924 178.804 176.870 0.016 0.000 1.100 395 L CA 0.848 55.705 54.840 0.028 0.000 0.765 395 L CB -0.474 41.610 42.059 0.042 0.000 0.904 395 L HN 0.390 nan 8.230 nan 0.000 0.437 396 L N -0.981 120.253 121.223 0.020 0.000 2.591 396 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 396 L C 0.591 177.470 176.870 0.015 0.000 1.133 396 L CA -0.358 54.491 54.840 0.015 0.000 0.880 396 L CB 0.017 42.085 42.059 0.014 0.000 1.033 396 L HN -0.069 nan 8.230 nan 0.000 0.450 397 V N 1.547 121.471 119.914 0.017 0.000 2.403 397 V HA 0.060 4.180 4.120 -0.000 0.000 0.265 397 V C 1.511 177.622 176.094 0.029 0.000 1.034 397 V CA 0.447 62.763 62.300 0.026 0.000 1.036 397 V CB 0.666 32.507 31.823 0.030 0.000 1.032 397 V HN 0.347 nan 8.190 nan 0.000 0.478 398 A N 3.896 126.736 122.820 0.033 0.000 1.902 398 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 398 A C 1.096 178.697 177.584 0.028 0.000 1.181 398 A CA 1.457 53.511 52.037 0.028 0.000 0.623 398 A CB -0.000 19.018 19.000 0.030 0.000 0.818 398 A HN 0.758 nan 8.150 nan 0.000 0.443 399 D N -2.087 118.335 120.400 0.037 0.000 2.470 399 D HA 0.472 5.112 4.640 -0.000 0.000 0.233 399 D C -0.388 175.934 176.300 0.037 0.000 1.372 399 D CA 0.928 54.946 54.000 0.030 0.000 0.994 399 D CB 0.847 41.661 40.800 0.023 0.000 1.377 399 D HN 0.627 nan 8.370 nan 0.000 0.586 400 G N 2.189 111.008 108.800 0.032 0.000 2.369 400 G HA2 0.226 4.186 3.960 -0.000 0.000 0.293 400 G HA3 0.226 4.186 3.960 -0.000 0.000 0.293 400 G C -1.550 173.369 174.900 0.032 0.000 1.301 400 G CA -0.664 44.458 45.100 0.035 0.000 0.913 400 G HN 0.250 nan 8.290 nan 0.000 0.540 401 E N -1.391 118.828 120.200 0.031 0.000 2.359 401 E HA 0.704 5.054 4.350 -0.000 0.000 0.266 401 E C -1.032 175.584 176.600 0.027 0.000 0.920 401 E CA -0.793 55.620 56.400 0.022 0.000 0.788 401 E CB 2.342 32.047 29.700 0.010 0.000 1.279 401 E HN 1.102 nan 8.360 nan 0.000 0.438 402 V N 1.936 121.860 119.914 0.016 0.000 2.525 402 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 402 V C -1.215 174.878 176.094 -0.000 0.000 1.034 402 V CA -0.492 61.816 62.300 0.013 0.000 0.863 402 V CB 1.578 33.411 31.823 0.018 0.000 0.999 402 V HN 0.458 nan 8.190 nan 0.000 0.423 403 E N 6.138 126.333 120.200 -0.008 0.000 2.151 403 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 403 E C -1.046 175.535 176.600 -0.031 0.000 0.936 403 E CA -0.409 55.978 56.400 -0.022 0.000 0.777 403 E CB 2.433 32.119 29.700 -0.024 0.000 1.108 403 E HN 0.620 nan 8.360 nan 0.000 0.401 404 L N 4.154 125.357 121.223 -0.035 0.000 2.295 404 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 404 L C -0.688 176.148 176.870 -0.056 0.000 1.018 404 L CA -0.473 54.343 54.840 -0.040 0.000 0.841 404 L CB 0.936 42.995 42.059 -0.000 0.000 1.218 404 L HN 0.343 nan 8.230 nan 0.000 0.424 405 D N 4.366 124.713 120.400 -0.087 0.000 2.264 405 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 405 D C 0.546 176.789 176.300 -0.094 0.000 1.070 405 D CA -0.205 53.741 54.000 -0.090 0.000 0.912 405 D CB 1.398 42.132 40.800 -0.110 0.000 1.193 405 D HN 0.420 nan 8.370 nan 0.000 0.427 406 R N 0.901 121.365 120.500 -0.060 0.000 3.422 406 R HA -0.272 4.068 4.340 -0.000 0.000 0.267 406 R C 0.461 176.751 176.300 -0.017 0.000 1.074 406 R CA 0.540 56.618 56.100 -0.037 0.000 0.718 406 R CB -1.498 28.769 30.300 -0.055 0.000 1.157 406 R HN 0.524 nan 8.270 nan 0.000 0.440 407 A N 1.001 123.821 122.820 0.000 0.000 2.121 407 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 407 A C 1.873 179.504 177.584 0.078 0.000 1.154 407 A CA 1.251 53.318 52.037 0.050 0.000 0.679 407 A CB -0.311 18.737 19.000 0.080 0.000 0.795 407 A HN 0.741 nan 8.150 nan 0.000 0.458 408 E N 0.625 120.859 120.200 0.055 0.000 2.333 408 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 408 E C 1.718 178.349 176.600 0.051 0.000 1.007 408 E CA 1.090 57.527 56.400 0.062 0.000 0.845 408 E CB -0.697 29.029 29.700 0.044 0.000 0.766 408 E HN 0.488 nan 8.360 nan 0.000 0.507 409 A N 1.990 124.835 122.820 0.042 0.000 1.986 409 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 409 A C 2.333 179.950 177.584 0.055 0.000 1.171 409 A CA 1.377 53.443 52.037 0.048 0.000 0.640 409 A CB -0.788 18.246 19.000 0.056 0.000 0.811 409 A HN 0.316 nan 8.150 nan 0.000 0.451 410 I N 0.297 120.883 120.570 0.027 0.000 2.423 410 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 410 I C 1.430 177.563 176.117 0.027 0.000 1.151 410 I CA 0.909 62.197 61.300 -0.021 0.000 1.421 410 I CB -0.486 37.405 38.000 -0.182 0.000 1.079 410 I HN 0.311 nan 8.210 nan 0.000 0.431 411 N N 0.097 118.825 118.700 0.045 0.000 2.573 411 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 411 N C 1.807 177.329 175.510 0.020 0.000 1.107 411 N CA 1.075 54.159 53.050 0.057 0.000 0.918 411 N CB -0.389 38.133 38.487 0.059 0.000 0.966 411 N HN 0.309 nan 8.380 nan 0.000 0.448 412 T N -0.604 113.930 114.554 -0.033 0.000 2.962 412 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 412 T C 1.627 176.246 174.700 -0.135 0.000 1.088 412 T CA 1.636 63.668 62.100 -0.113 0.000 1.127 412 T CB 0.066 68.797 68.868 -0.228 0.000 0.883 412 T HN 0.413 nan 8.240 nan 0.000 0.493 413 S N -1.885 113.775 115.700 -0.067 0.000 2.661 413 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 413 S C 0.042 174.736 174.600 0.157 0.000 1.075 413 S CA -0.719 57.492 58.200 0.019 0.000 1.251 413 S CB 0.087 63.323 63.200 0.059 0.000 1.167 413 S HN 0.563 nan 8.310 nan 0.000 0.648 414 Y N 1.759 122.079 120.300 0.034 0.000 2.580 414 Y HA 0.341 4.891 4.550 -0.000 0.000 0.305 414 Y C -2.772 173.175 175.900 0.078 0.000 1.069 414 Y CA -1.909 56.234 58.100 0.073 0.000 1.193 414 Y CB 1.325 39.827 38.460 0.070 0.000 1.126 414 Y HN 0.089 nan 8.280 nan 0.000 0.610 415 P HA -0.187 nan 4.420 nan 0.000 0.216 415 P C 1.200 178.628 177.300 0.214 0.000 1.150 415 P CA 1.855 65.074 63.100 0.198 0.000 0.837 415 P CB 0.211 31.999 31.700 0.147 0.000 0.786 416 S N -2.440 113.439 115.700 0.298 0.000 2.679 416 S HA 0.073 4.543 4.470 -0.000 0.000 0.233 416 S C 1.387 176.053 174.600 0.109 0.000 0.951 416 S CA -0.581 57.760 58.200 0.235 0.000 0.973 416 S CB -1.581 61.774 63.200 0.259 0.000 0.778 416 S HN -0.032 nan 8.310 nan 0.000 0.477 417 F N 2.415 122.140 119.950 -0.374 0.000 2.069 417 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 417 F C 1.441 176.982 175.800 -0.432 0.000 1.113 417 F CA 1.425 58.857 58.000 -0.947 0.000 1.214 417 F CB -0.517 37.723 39.000 -1.267 0.000 0.978 417 F HN 0.289 nan 8.300 nan 0.000 0.474 418 F N 0.811 120.689 119.950 -0.121 0.000 2.293 418 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 418 F C 2.279 177.995 175.800 -0.140 0.000 1.086 418 F CA 1.362 59.271 58.000 -0.152 0.000 1.375 418 F CB -0.996 38.008 39.000 0.006 0.000 1.045 418 F HN 0.006 nan 8.300 nan 0.000 0.516 419 D N 0.136 120.577 120.400 0.067 0.000 2.117 419 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 419 D C 1.831 178.098 176.300 -0.055 0.000 0.982 419 D CA 1.296 55.314 54.000 0.031 0.000 0.828 419 D CB -0.383 40.452 40.800 0.058 0.000 0.967 419 D HN 0.183 nan 8.370 nan 0.000 0.464 420 D N 0.086 120.418 120.400 -0.112 0.000 2.117 420 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 420 D C 2.127 178.167 176.300 -0.434 0.000 0.982 420 D CA 0.259 54.118 54.000 -0.235 0.000 0.828 420 D CB -0.326 40.391 40.800 -0.138 0.000 0.967 420 D HN 0.120 nan 8.370 nan 0.000 0.464 421 L N 1.351 122.338 121.223 -0.393 0.000 2.012 421 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 421 L C 1.862 178.617 176.870 -0.191 0.000 1.073 421 L CA 1.809 56.472 54.840 -0.295 0.000 0.748 421 L CB -0.491 41.471 42.059 -0.161 0.000 0.891 421 L HN -0.120 nan 8.230 nan 0.000 0.431 422 E N -0.107 120.032 120.200 -0.103 0.000 2.110 422 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 422 E C 2.320 178.886 176.600 -0.057 0.000 0.988 422 E CA 1.483 57.853 56.400 -0.051 0.000 0.804 422 E CB -0.335 29.372 29.700 0.011 0.000 0.745 422 E HN 0.767 nan 8.360 nan 0.000 0.458 423 S N 0.107 115.751 115.700 -0.093 0.000 2.474 423 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 423 S C 2.008 176.549 174.600 -0.099 0.000 0.997 423 S CA 0.521 58.678 58.200 -0.072 0.000 0.949 423 S CB -0.266 62.876 63.200 -0.097 0.000 0.766 423 S HN 0.180 nan 8.310 nan 0.000 0.517 424 L N 0.132 121.244 121.223 -0.186 0.000 2.416 424 L HA 0.345 4.685 4.340 -0.000 0.000 0.216 424 L C 2.132 178.901 176.870 -0.168 0.000 1.098 424 L CA 0.338 55.066 54.840 -0.186 0.000 0.840 424 L CB -0.335 41.544 42.059 -0.299 0.000 0.981 424 L HN 0.271 nan 8.230 nan 0.000 0.462 425 I N -0.789 119.642 120.570 -0.231 0.000 2.830 425 I HA -0.144 4.026 4.170 -0.000 0.000 0.263 425 I C 0.358 176.184 176.117 -0.485 0.000 1.230 425 I CA 0.785 61.845 61.300 -0.399 0.000 1.480 425 I CB -0.127 37.601 38.000 -0.453 0.000 1.095 425 I HN 0.257 nan 8.210 nan 0.000 0.455 426 H N 0.839 119.903 119.070 -0.011 0.000 2.866 426 H HA 0.620 5.176 4.556 -0.000 0.000 0.287 426 H C 0.104 175.482 175.328 0.084 0.000 1.106 426 H CA -0.149 55.935 56.048 0.060 0.000 1.396 426 H CB 0.987 30.766 29.762 0.029 0.000 1.469 426 H HN 0.204 nan 8.280 nan 0.000 0.500 427 G N 0.000 108.954 108.800 0.256 0.000 5.446 427 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 427 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 427 G CA 0.000 45.230 45.100 0.216 0.000 0.502 427 G HN 0.000 nan 8.290 nan 0.000 0.925