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 1g4r_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVFKKASPNG KLTVYLGKRD FVDHIDLVEP VDGVVLVDPE YLKERRVYVT DATA SEQUENCE LTCAFRYGRE DLDVLGLTFR KDLFVANVQS FPPAPEDKKP LTRLQERLIK DATA SEQUENCE KLGEHAYPFT FEIPPNLPCS VTLQPGPEDT GKACGVDYEV KAFCAENLEE DATA SEQUENCE KIHKRNSVRL VIRKVQYAPE RPGPQPTAET TRQFLMSDKP LHLEASLDKE DATA SEQUENCE IYYHGEPISV NVHVTNNTNK TVKKIKISVR QYADICLFNT AQYKCPVAME DATA SEQUENCE EADDTVAPSS TFCKVYTLTP FLANNREKRG LALDGKLKHE DTNLASSTLL DATA SEQUENCE REGANREILG IIVSYKVKVK LVVSXXXXXX DLASSDVAVE LPFTLMHPKP DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXDI VFEDFAR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.186 176.300 -0.190 0.000 0.893 7 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 7 R CB 0.000 30.163 30.300 -0.228 0.000 0.687 8 V N 3.770 123.534 119.914 -0.251 0.000 2.808 8 V HA 0.572 4.691 4.120 -0.002 0.000 0.308 8 V C -0.972 174.900 176.094 -0.370 0.000 1.099 8 V CA -0.738 61.469 62.300 -0.155 0.000 0.920 8 V CB 2.130 34.092 31.823 0.231 0.000 1.014 8 V HN 0.542 nan 8.190 nan 0.000 0.425 9 F N 3.404 123.433 119.950 0.132 0.000 2.432 9 F HA 0.823 5.350 4.527 -0.001 0.000 0.329 9 F C 0.315 176.095 175.800 -0.032 0.000 1.076 9 F CA -0.693 57.377 58.000 0.115 0.000 1.018 9 F CB 1.547 40.721 39.000 0.289 0.000 1.201 9 F HN 0.484 nan 8.300 nan 0.000 0.489 10 K N 0.659 121.068 120.400 0.014 0.000 2.551 10 K HA 0.711 5.030 4.320 -0.002 0.000 0.269 10 K C -1.922 174.568 176.600 -0.182 0.000 0.949 10 K CA -1.223 54.834 56.287 -0.384 0.000 0.849 10 K CB 2.954 34.826 32.500 -1.047 0.000 1.411 10 K HN 0.654 nan 8.250 nan 0.000 0.432 11 K N 1.113 121.369 120.400 -0.240 0.000 2.523 11 K HA 0.644 4.963 4.320 -0.002 0.000 0.257 11 K C -1.869 174.654 176.600 -0.127 0.000 0.932 11 K CA -0.675 55.546 56.287 -0.110 0.000 0.812 11 K CB 2.409 34.877 32.500 -0.052 0.000 1.326 11 K HN 0.833 nan 8.250 nan 0.000 0.433 12 A N 1.700 124.478 122.820 -0.071 0.000 2.356 12 A HA 0.633 4.952 4.320 -0.002 0.000 0.323 12 A C -0.429 177.145 177.584 -0.017 0.000 1.119 12 A CA -0.684 51.327 52.037 -0.044 0.000 0.790 12 A CB 1.151 20.131 19.000 -0.034 0.000 1.273 12 A HN 0.825 nan 8.150 nan 0.000 0.452 13 S N 1.526 117.223 115.700 -0.004 0.000 2.606 13 S HA 0.292 4.762 4.470 -0.002 0.000 0.257 13 S C -1.826 172.775 174.600 0.002 0.000 1.327 13 S CA -0.473 57.733 58.200 0.010 0.000 0.984 13 S CB -0.261 62.957 63.200 0.030 0.000 0.941 13 S HN 0.462 nan 8.310 nan 0.000 0.576 14 P HA -0.175 nan 4.420 nan 0.000 0.218 14 P C -0.089 177.202 177.300 -0.014 0.000 1.165 14 P CA 1.873 64.975 63.100 0.004 0.000 0.922 14 P CB -0.444 31.264 31.700 0.014 0.000 0.794 15 N N -1.486 117.195 118.700 -0.033 0.000 2.434 15 N HA 0.299 5.038 4.740 -0.002 0.000 0.272 15 N C 1.105 176.563 175.510 -0.086 0.000 1.040 15 N CA -0.247 52.758 53.050 -0.076 0.000 0.956 15 N CB 0.265 38.673 38.487 -0.132 0.000 1.108 15 N HN -0.080 nan 8.380 nan 0.000 0.481 16 G N 1.493 110.250 108.800 -0.072 0.000 2.621 16 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.215 16 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.215 16 G C 1.180 176.039 174.900 -0.069 0.000 1.127 16 G CA 0.339 45.408 45.100 -0.051 0.000 0.747 16 G HN 0.524 nan 8.290 nan 0.000 0.561 17 K N -1.079 119.229 120.400 -0.154 0.000 2.228 17 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 17 K C 0.594 177.173 176.600 -0.034 0.000 1.045 17 K CA 0.499 56.673 56.287 -0.189 0.000 0.931 17 K CB -0.199 32.000 32.500 -0.502 0.000 0.727 17 K HN 0.443 nan 8.250 nan 0.000 0.458 18 L N 0.291 121.513 121.223 -0.002 0.000 2.436 18 L HA 0.304 4.643 4.340 -0.002 0.000 0.268 18 L C -1.050 175.843 176.870 0.038 0.000 0.974 18 L CA -0.222 54.645 54.840 0.044 0.000 0.826 18 L CB 2.230 44.329 42.059 0.066 0.000 1.291 18 L HN 0.139 nan 8.230 nan 0.000 0.406 19 T N 1.939 116.537 114.554 0.074 0.000 2.916 19 T HA 0.788 5.137 4.350 -0.002 0.000 0.298 19 T C -0.793 173.934 174.700 0.045 0.000 1.031 19 T CA -0.696 61.409 62.100 0.009 0.000 0.993 19 T CB 1.369 70.226 68.868 -0.019 0.000 1.045 19 T HN 0.370 nan 8.240 nan 0.000 0.454 20 V N 2.947 122.802 119.914 -0.098 0.000 2.612 20 V HA 0.596 4.715 4.120 -0.002 0.000 0.301 20 V C -1.163 174.806 176.094 -0.209 0.000 1.046 20 V CA -0.891 61.437 62.300 0.046 0.000 0.946 20 V CB 0.941 32.793 31.823 0.048 0.000 1.003 20 V HN 0.916 nan 8.190 nan 0.000 0.459 21 Y N 3.698 124.077 120.300 0.132 0.000 2.361 21 Y HA 0.752 5.301 4.550 -0.002 0.000 0.337 21 Y C -0.300 175.676 175.900 0.125 0.000 0.965 21 Y CA -0.696 57.430 58.100 0.044 0.000 1.091 21 Y CB 1.744 40.156 38.460 -0.080 0.000 1.182 21 Y HN 0.400 nan 8.280 nan 0.000 0.450 22 L N 1.221 122.644 121.223 0.333 0.000 2.401 22 L HA 0.546 4.885 4.340 -0.002 0.000 0.266 22 L C 1.094 178.232 176.870 0.447 0.000 0.991 22 L CA -0.756 54.324 54.840 0.400 0.000 0.818 22 L CB 2.493 44.855 42.059 0.504 0.000 1.321 22 L HN 0.906 nan 8.230 nan 0.000 0.413 23 G N 1.555 110.563 108.800 0.346 0.000 2.650 23 G HA2 0.012 3.971 3.960 -0.002 0.000 0.214 23 G HA3 0.012 3.971 3.960 -0.002 0.000 0.214 23 G C 0.242 175.345 174.900 0.339 0.000 1.136 23 G CA 0.471 45.736 45.100 0.276 0.000 0.789 23 G HN 0.646 nan 8.290 nan 0.000 0.536 24 K N -2.022 118.572 120.400 0.324 0.000 2.660 24 K HA 0.328 4.647 4.320 -0.002 0.000 0.285 24 K C -0.078 176.444 176.600 -0.129 0.000 0.997 24 K CA -0.947 55.390 56.287 0.083 0.000 0.861 24 K CB 0.737 33.133 32.500 -0.173 0.000 1.469 24 K HN -0.113 nan 8.250 nan 0.000 0.395 25 R N 0.106 120.377 120.500 -0.382 0.000 2.200 25 R HA 0.073 4.412 4.340 -0.002 0.000 0.208 25 R C -0.567 175.682 176.300 -0.085 0.000 1.033 25 R CA 0.615 56.579 56.100 -0.227 0.000 1.000 25 R CB 0.054 29.962 30.300 -0.653 0.000 0.906 25 R HN 0.536 nan 8.270 nan 0.000 0.462 26 D N 0.232 120.452 120.400 -0.300 0.000 2.391 26 D HA 0.250 4.889 4.640 -0.002 0.000 0.245 26 D C -0.855 175.145 176.300 -0.500 0.000 1.069 26 D CA -0.283 53.567 54.000 -0.249 0.000 0.831 26 D CB 1.311 41.978 40.800 -0.223 0.000 1.204 26 D HN -0.167 nan 8.370 nan 0.000 0.503 27 F N 0.674 120.576 119.950 -0.080 0.000 2.444 27 F HA 0.294 4.820 4.527 -0.002 0.000 0.342 27 F C 0.443 176.171 175.800 -0.120 0.000 1.121 27 F CA -1.039 56.922 58.000 -0.065 0.000 0.997 27 F CB 1.535 40.507 39.000 -0.046 0.000 1.130 27 F HN -0.040 nan 8.300 nan 0.000 0.454 28 V N 2.729 122.640 119.914 -0.005 0.000 2.498 28 V HA 0.128 4.247 4.120 -0.002 0.000 0.279 28 V C -0.102 175.921 176.094 -0.118 0.000 1.048 28 V CA -0.590 61.639 62.300 -0.118 0.000 0.967 28 V CB 1.215 32.912 31.823 -0.209 0.000 0.988 28 V HN 0.633 nan 8.190 nan 0.000 0.473 29 D N 3.117 123.436 120.400 -0.136 0.000 2.274 29 D HA 0.174 4.813 4.640 -0.002 0.000 0.239 29 D C 0.301 176.528 176.300 -0.122 0.000 1.104 29 D CA -0.312 53.651 54.000 -0.060 0.000 0.840 29 D CB 0.793 41.584 40.800 -0.015 0.000 1.100 29 D HN 0.620 nan 8.370 nan 0.000 0.477 30 H N 4.768 123.913 119.070 0.125 0.000 2.505 30 H HA 0.179 4.734 4.556 -0.002 0.000 0.289 30 H C 1.257 176.657 175.328 0.120 0.000 1.052 30 H CA -0.068 56.080 56.048 0.168 0.000 1.156 30 H CB 0.821 30.668 29.762 0.142 0.000 1.507 30 H HN 0.565 nan 8.280 nan 0.000 0.548 31 I N -0.043 120.616 120.570 0.148 0.000 4.327 31 I HA -0.475 3.694 4.170 -0.002 0.000 0.074 31 I C 1.908 178.083 176.117 0.097 0.000 0.569 31 I CA 2.013 63.374 61.300 0.102 0.000 1.123 31 I CB -0.844 37.209 38.000 0.089 0.000 1.000 31 I HN 0.348 nan 8.210 nan 0.000 0.171 32 D N 2.247 122.718 120.400 0.119 0.000 2.240 32 D HA 0.134 4.773 4.640 -0.002 0.000 0.206 32 D C 0.767 177.119 176.300 0.087 0.000 0.963 32 D CA 1.378 55.432 54.000 0.089 0.000 0.863 32 D CB 0.329 41.178 40.800 0.081 0.000 0.973 32 D HN 0.546 nan 8.370 nan 0.000 0.501 33 L N -2.218 119.078 121.223 0.121 0.000 2.630 33 L HA 0.671 5.010 4.340 -0.002 0.000 0.258 33 L C -1.324 175.639 176.870 0.155 0.000 1.072 33 L CA -1.366 53.539 54.840 0.109 0.000 0.885 33 L CB 2.167 44.279 42.059 0.088 0.000 1.502 33 L HN -0.265 nan 8.230 nan 0.000 0.406 34 V N -0.307 119.680 119.914 0.123 0.000 2.604 34 V HA 0.451 4.570 4.120 -0.002 0.000 0.305 34 V C -0.201 175.992 176.094 0.164 0.000 1.043 34 V CA -0.614 61.764 62.300 0.130 0.000 0.888 34 V CB 1.572 33.416 31.823 0.036 0.000 0.995 34 V HN 0.830 nan 8.190 nan 0.000 0.429 35 E N 4.417 124.754 120.200 0.228 0.000 2.558 35 E HA 0.062 4.411 4.350 -0.002 0.000 0.255 35 E C -2.358 174.400 176.600 0.265 0.000 0.968 35 E CA -0.968 55.585 56.400 0.254 0.000 0.939 35 E CB 0.295 30.165 29.700 0.283 0.000 0.921 35 E HN 0.445 nan 8.360 nan 0.000 0.477 36 P HA -0.019 nan 4.420 nan 0.000 0.272 36 P C -0.796 176.603 177.300 0.166 0.000 1.223 36 P CA -0.157 63.035 63.100 0.153 0.000 0.784 36 P CB 0.607 32.378 31.700 0.119 0.000 0.923 37 V N 3.790 123.682 119.914 -0.037 0.000 2.284 37 V HA 0.114 4.233 4.120 -0.002 0.000 0.260 37 V C 0.158 176.275 176.094 0.039 0.000 1.084 37 V CA -0.149 61.990 62.300 -0.268 0.000 0.894 37 V CB -0.312 31.301 31.823 -0.350 0.000 1.119 37 V HN 0.586 nan 8.190 nan 0.000 0.484 38 D N 3.561 124.016 120.400 0.091 0.000 2.373 38 D HA 0.546 5.185 4.640 -0.002 0.000 0.227 38 D C 0.168 176.336 176.300 -0.220 0.000 1.091 38 D CA -0.194 53.762 54.000 -0.073 0.000 0.840 38 D CB 2.502 43.299 40.800 -0.005 0.000 1.060 38 D HN 0.450 nan 8.370 nan 0.000 0.502 39 G N 0.581 108.897 108.800 -0.807 0.000 3.105 39 G HA2 0.617 4.576 3.960 -0.002 0.000 0.277 39 G HA3 0.617 4.576 3.960 -0.002 0.000 0.277 39 G C -1.236 173.063 174.900 -1.002 0.000 1.375 39 G CA -0.722 43.787 45.100 -0.986 0.000 0.962 39 G HN 0.407 nan 8.290 nan 0.000 0.541 40 V N -0.946 118.696 119.914 -0.453 0.000 3.012 40 V HA 0.676 4.795 4.120 -0.002 0.000 0.307 40 V C -0.900 175.386 176.094 0.320 0.000 1.166 40 V CA -0.776 61.480 62.300 -0.073 0.000 0.974 40 V CB 1.786 33.558 31.823 -0.085 0.000 1.040 40 V HN 0.748 nan 8.190 nan 0.000 0.428 41 V N 4.440 124.575 119.914 0.368 0.000 2.680 41 V HA 0.712 4.831 4.120 -0.002 0.000 0.309 41 V C -1.334 174.920 176.094 0.267 0.000 1.052 41 V CA -0.730 61.805 62.300 0.393 0.000 0.908 41 V CB 1.879 33.909 31.823 0.345 0.000 1.001 41 V HN 0.752 nan 8.190 nan 0.000 0.431 42 L N 7.868 129.257 121.223 0.277 0.000 2.277 42 L HA 0.644 4.983 4.340 -0.002 0.000 0.284 42 L C -0.279 176.665 176.870 0.123 0.000 1.028 42 L CA -0.045 54.905 54.840 0.183 0.000 0.835 42 L CB 1.312 43.505 42.059 0.223 0.000 1.215 42 L HN 0.659 nan 8.230 nan 0.000 0.425 43 V N 1.673 121.620 119.914 0.055 0.000 2.612 43 V HA 0.706 4.825 4.120 -0.002 0.000 0.301 43 V C -0.646 175.339 176.094 -0.182 0.000 1.046 43 V CA -0.586 61.655 62.300 -0.097 0.000 0.946 43 V CB 1.741 33.359 31.823 -0.341 0.000 1.003 43 V HN 0.810 nan 8.190 nan 0.000 0.459 44 D N 2.237 122.539 120.400 -0.163 0.000 2.479 44 D HA 0.395 5.034 4.640 -0.002 0.000 0.247 44 D C -2.172 173.999 176.300 -0.215 0.000 1.119 44 D CA -2.318 51.569 54.000 -0.188 0.000 0.922 44 D CB 1.455 42.242 40.800 -0.021 0.000 1.014 44 D HN 0.287 nan 8.370 nan 0.000 0.510 45 P HA -0.274 nan 4.420 nan 0.000 0.219 45 P C 1.251 178.507 177.300 -0.072 0.000 1.153 45 P CA 1.621 64.561 63.100 -0.266 0.000 0.865 45 P CB 0.421 31.941 31.700 -0.300 0.000 0.788 46 E N -1.880 118.286 120.200 -0.057 0.000 2.015 46 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 46 E C 2.058 178.678 176.600 0.033 0.000 0.991 46 E CA 0.814 57.219 56.400 0.009 0.000 0.802 46 E CB -0.852 28.868 29.700 0.033 0.000 0.759 46 E HN 0.144 nan 8.360 nan 0.000 0.447 47 Y N 1.119 121.394 120.300 -0.042 0.000 2.151 47 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 47 Y C 1.825 177.717 175.900 -0.013 0.000 1.166 47 Y CA 1.868 59.953 58.100 -0.025 0.000 1.163 47 Y CB -0.291 38.153 38.460 -0.027 0.000 0.974 47 Y HN 0.086 nan 8.280 nan 0.000 0.511 48 L N 0.185 121.345 121.223 -0.106 0.000 2.017 48 L HA -0.267 4.072 4.340 -0.002 0.000 0.208 48 L C 2.160 178.960 176.870 -0.117 0.000 1.073 48 L CA 1.989 56.749 54.840 -0.134 0.000 0.745 48 L CB -0.683 41.390 42.059 0.023 0.000 0.894 48 L HN 0.302 nan 8.230 nan 0.000 0.432 49 K N -0.482 119.891 120.400 -0.045 0.000 7.614 49 K HA -0.402 3.917 4.320 -0.002 0.000 0.367 49 K C 1.340 177.931 176.600 -0.016 0.000 0.578 49 K CA 2.246 58.517 56.287 -0.027 0.000 1.269 49 K CB -1.478 30.984 32.500 -0.063 0.000 0.795 49 K HN 0.269 nan 8.250 nan 0.000 0.991 50 E N 2.101 122.274 120.200 -0.046 0.000 2.016 50 E HA 0.004 4.353 4.350 -0.002 0.000 0.190 50 E C 0.486 177.067 176.600 -0.033 0.000 0.985 50 E CA 0.999 57.376 56.400 -0.039 0.000 0.802 50 E CB -0.227 29.448 29.700 -0.041 0.000 0.762 50 E HN 0.333 nan 8.360 nan 0.000 0.448 51 R N 1.904 122.386 120.500 -0.030 0.000 2.638 51 R HA 0.100 4.439 4.340 -0.002 0.000 0.268 51 R C 0.128 176.423 176.300 -0.008 0.000 1.006 51 R CA 0.303 56.401 56.100 -0.003 0.000 1.088 51 R CB 0.169 30.469 30.300 0.000 0.000 0.950 51 R HN 0.138 nan 8.270 nan 0.000 0.419 52 R N 1.167 121.629 120.500 -0.064 0.000 2.573 52 R HA 0.364 4.703 4.340 -0.002 0.000 0.272 52 R C -0.573 175.546 176.300 -0.302 0.000 1.009 52 R CA -0.875 55.079 56.100 -0.244 0.000 1.059 52 R CB 1.395 31.408 30.300 -0.479 0.000 1.112 52 R HN 0.256 nan 8.270 nan 0.000 0.517 53 V N 3.211 122.932 119.914 -0.322 0.000 2.350 53 V HA 0.287 4.406 4.120 -0.002 0.000 0.276 53 V C -0.868 174.892 176.094 -0.556 0.000 1.028 53 V CA -0.459 61.659 62.300 -0.303 0.000 0.860 53 V CB 0.501 32.277 31.823 -0.080 0.000 0.990 53 V HN 0.559 nan 8.190 nan 0.000 0.453 54 Y N 3.079 123.052 120.300 -0.545 0.000 2.528 54 Y HA 0.746 5.295 4.550 -0.002 0.000 0.335 54 Y C 0.027 175.546 175.900 -0.634 0.000 1.093 54 Y CA -0.997 56.701 58.100 -0.670 0.000 1.134 54 Y CB 2.202 40.032 38.460 -1.050 0.000 1.253 54 Y HN 0.311 nan 8.280 nan 0.000 0.478 55 V N 1.714 121.556 119.914 -0.119 0.000 2.524 55 V HA 0.367 4.486 4.120 -0.002 0.000 0.297 55 V C -0.651 175.608 176.094 0.275 0.000 1.035 55 V CA -0.724 61.554 62.300 -0.037 0.000 0.867 55 V CB 1.701 33.375 31.823 -0.248 0.000 1.004 55 V HN 0.835 nan 8.190 nan 0.000 0.426 56 T N 5.746 120.436 114.554 0.226 0.000 2.855 56 T HA 0.662 5.011 4.350 -0.002 0.000 0.281 56 T C -0.819 173.737 174.700 -0.240 0.000 1.007 56 T CA -0.349 61.811 62.100 0.100 0.000 1.009 56 T CB 1.643 70.591 68.868 0.133 0.000 0.983 56 T HN 0.437 nan 8.240 nan 0.000 0.455 57 L N 3.408 124.239 121.223 -0.654 0.000 2.305 57 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 57 L C -0.491 176.191 176.870 -0.314 0.000 1.013 57 L CA 0.130 54.566 54.840 -0.675 0.000 0.819 57 L CB 1.252 42.567 42.059 -1.239 0.000 1.227 57 L HN 0.586 nan 8.230 nan 0.000 0.417 58 T N 4.320 118.770 114.554 -0.173 0.000 2.824 58 T HA 0.358 4.707 4.350 -0.002 0.000 0.282 58 T C -1.071 173.546 174.700 -0.139 0.000 0.993 58 T CA -0.320 61.694 62.100 -0.143 0.000 0.967 58 T CB 1.046 69.824 68.868 -0.151 0.000 0.960 58 T HN 0.725 nan 8.240 nan 0.000 0.441 59 C N 4.035 123.242 119.300 -0.155 0.000 2.298 59 C HA 0.907 5.366 4.460 -0.002 0.000 0.323 59 C C -0.078 174.788 174.990 -0.206 0.000 1.284 59 C CA -0.136 58.638 59.018 -0.406 0.000 1.577 59 C CB -1.524 25.914 27.740 -0.503 0.000 2.249 59 C HN 1.048 nan 8.230 nan 0.000 0.497 60 A N 4.988 127.698 122.820 -0.183 0.000 2.572 60 A HA 0.755 5.074 4.320 -0.002 0.000 0.295 60 A C -1.324 176.263 177.584 0.003 0.000 1.072 60 A CA -0.464 51.530 52.037 -0.072 0.000 0.691 60 A CB 0.947 19.886 19.000 -0.102 0.000 1.291 60 A HN 1.034 nan 8.150 nan 0.000 0.404 61 F N 3.059 122.986 119.950 -0.039 0.000 2.394 61 F HA 0.720 5.246 4.527 -0.002 0.000 0.340 61 F C 0.557 176.384 175.800 0.044 0.000 1.105 61 F CA -0.351 57.675 58.000 0.043 0.000 1.124 61 F CB 0.908 39.988 39.000 0.134 0.000 1.145 61 F HN 0.707 nan 8.300 nan 0.000 0.505 62 R N 6.097 126.174 120.500 -0.706 0.000 2.744 62 R HA 0.427 4.766 4.340 -0.002 0.000 0.279 62 R C -2.545 173.435 176.300 -0.534 0.000 0.977 62 R CA -0.640 55.197 56.100 -0.437 0.000 0.906 62 R CB 1.396 31.538 30.300 -0.264 0.000 1.197 62 R HN 0.845 nan 8.270 nan 0.000 0.463 63 Y N 0.485 120.607 120.300 -0.297 0.000 2.457 63 Y HA 0.467 5.016 4.550 -0.002 0.000 0.343 63 Y C 0.655 176.509 175.900 -0.076 0.000 0.994 63 Y CA 0.760 58.771 58.100 -0.149 0.000 1.031 63 Y CB 2.141 40.650 38.460 0.082 0.000 1.246 63 Y HN 0.982 nan 8.280 nan 0.000 0.449 64 G N 3.636 112.257 108.800 -0.300 0.000 2.307 64 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.210 64 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.210 64 G C -0.114 174.710 174.900 -0.127 0.000 1.005 64 G CA 0.034 45.069 45.100 -0.108 0.000 0.634 64 G HN 0.711 nan 8.290 nan 0.000 0.496 65 R N 0.297 120.707 120.500 -0.149 0.000 2.799 65 R HA 0.489 4.828 4.340 -0.002 0.000 0.270 65 R C 0.829 177.043 176.300 -0.143 0.000 1.010 65 R CA -0.013 56.014 56.100 -0.121 0.000 0.916 65 R CB 0.900 31.149 30.300 -0.084 0.000 1.228 65 R HN 0.280 nan 8.270 nan 0.000 0.469 66 E N 0.394 120.524 120.200 -0.117 0.000 2.494 66 E HA 0.067 4.416 4.350 -0.002 0.000 0.193 66 E C -0.708 175.835 176.600 -0.094 0.000 1.074 66 E CA 0.383 56.714 56.400 -0.115 0.000 0.867 66 E CB 0.220 29.858 29.700 -0.104 0.000 0.924 66 E HN 0.348 nan 8.360 nan 0.000 0.502 67 D N 0.153 120.499 120.400 -0.090 0.000 2.677 67 D HA 0.137 4.776 4.640 -0.002 0.000 0.298 67 D C 0.401 176.650 176.300 -0.086 0.000 1.250 67 D CA -0.745 53.213 54.000 -0.069 0.000 0.888 67 D CB 0.733 41.508 40.800 -0.041 0.000 1.397 67 D HN -0.058 nan 8.370 nan 0.000 0.461 68 L N 0.544 121.720 121.223 -0.077 0.000 2.627 68 L HA 0.002 4.341 4.340 -0.002 0.000 0.233 68 L C 0.331 177.150 176.870 -0.084 0.000 1.144 68 L CA 0.097 54.882 54.840 -0.093 0.000 0.892 68 L CB -0.689 41.314 42.059 -0.093 0.000 1.039 68 L HN 0.324 nan 8.230 nan 0.000 0.442 69 D N -1.164 119.195 120.400 -0.068 0.000 2.361 69 D HA 0.008 4.647 4.640 -0.002 0.000 0.239 69 D C 1.284 177.547 176.300 -0.062 0.000 1.200 69 D CA -0.371 53.593 54.000 -0.059 0.000 0.915 69 D CB 0.998 41.771 40.800 -0.044 0.000 1.170 69 D HN -0.218 nan 8.370 nan 0.000 0.444 70 V N -0.352 119.529 119.914 -0.055 0.000 2.239 70 V HA -0.133 3.986 4.120 -0.002 0.000 0.242 70 V C 1.443 177.513 176.094 -0.039 0.000 1.038 70 V CA 0.515 62.784 62.300 -0.052 0.000 1.002 70 V CB -0.750 31.043 31.823 -0.049 0.000 0.641 70 V HN 0.496 nan 8.190 nan 0.000 0.449 71 L N 2.180 123.385 121.223 -0.031 0.000 2.771 71 L HA 0.249 4.588 4.340 -0.002 0.000 0.278 71 L C 1.246 178.105 176.870 -0.019 0.000 1.175 71 L CA 1.489 56.316 54.840 -0.021 0.000 0.973 71 L CB -0.604 41.444 42.059 -0.019 0.000 1.286 71 L HN 0.564 nan 8.230 nan 0.000 0.481 72 G N 3.638 112.434 108.800 -0.007 0.000 2.168 72 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.263 72 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.263 72 G C 0.103 175.005 174.900 0.004 0.000 0.977 72 G CA 0.258 45.360 45.100 0.005 0.000 0.659 72 G HN 0.739 nan 8.290 nan 0.000 0.533 73 L N 2.431 123.644 121.223 -0.017 0.000 2.342 73 L HA 0.595 4.934 4.340 -0.002 0.000 0.285 73 L C 1.798 178.659 176.870 -0.014 0.000 1.095 73 L CA 1.030 55.851 54.840 -0.030 0.000 0.843 73 L CB 0.767 42.786 42.059 -0.066 0.000 1.201 73 L HN 0.326 nan 8.230 nan 0.000 0.445 74 T N 1.712 116.287 114.554 0.035 0.000 3.057 74 T HA 0.185 4.534 4.350 -0.002 0.000 0.254 74 T C 0.206 174.808 174.700 -0.164 0.000 1.094 74 T CA 0.118 62.228 62.100 0.017 0.000 1.088 74 T CB -0.115 68.854 68.868 0.168 0.000 0.934 74 T HN 0.287 nan 8.240 nan 0.000 0.497 75 F N 1.088 120.791 119.950 -0.412 0.000 2.608 75 F HA 0.685 5.211 4.527 -0.001 0.000 0.309 75 F C -1.055 174.607 175.800 -0.230 0.000 1.103 75 F CA -1.466 56.201 58.000 -0.555 0.000 0.954 75 F CB 1.866 40.115 39.000 -1.252 0.000 1.267 75 F HN -0.011 nan 8.300 nan 0.000 0.444 76 R N 5.083 125.004 120.500 -0.966 0.000 2.548 76 R HA 0.463 4.802 4.340 -0.002 0.000 0.280 76 R C -2.117 173.716 176.300 -0.777 0.000 1.061 76 R CA -0.834 54.896 56.100 -0.617 0.000 0.915 76 R CB 1.813 31.901 30.300 -0.353 0.000 1.210 76 R HN 0.773 nan 8.270 nan 0.000 0.442 77 K N 3.489 123.683 120.400 -0.343 0.000 2.463 77 K HA 0.246 4.565 4.320 -0.002 0.000 0.255 77 K C -1.249 175.320 176.600 -0.053 0.000 0.942 77 K CA -0.758 55.422 56.287 -0.179 0.000 0.814 77 K CB 1.313 33.868 32.500 0.092 0.000 1.122 77 K HN 0.524 nan 8.250 nan 0.000 0.425 78 D N 5.120 125.468 120.400 -0.087 0.000 2.348 78 D HA 0.079 4.718 4.640 -0.002 0.000 0.253 78 D C 0.893 177.182 176.300 -0.018 0.000 1.161 78 D CA 0.101 54.060 54.000 -0.068 0.000 0.876 78 D CB 1.285 42.027 40.800 -0.097 0.000 1.160 78 D HN 0.535 nan 8.370 nan 0.000 0.459 79 L N 1.589 122.814 121.223 0.004 0.000 2.500 79 L HA 0.262 4.601 4.340 -0.002 0.000 0.219 79 L C 0.302 177.253 176.870 0.136 0.000 1.057 79 L CA 0.112 54.986 54.840 0.057 0.000 0.854 79 L CB 0.379 42.471 42.059 0.055 0.000 1.078 79 L HN 0.273 nan 8.230 nan 0.000 0.480 80 F N 0.198 120.102 119.950 -0.077 0.000 2.635 80 F HA 0.619 5.145 4.527 -0.002 0.000 0.314 80 F C -1.668 174.080 175.800 -0.086 0.000 1.119 80 F CA -0.908 57.059 58.000 -0.055 0.000 1.000 80 F CB 1.486 40.472 39.000 -0.022 0.000 1.278 80 F HN -0.429 nan 8.300 nan 0.000 0.446 81 V N 4.357 123.685 119.914 -0.976 0.000 2.686 81 V HA 0.929 5.048 4.120 -0.002 0.000 0.306 81 V C -0.911 174.607 176.094 -0.960 0.000 1.065 81 V CA -0.429 61.419 62.300 -0.753 0.000 0.894 81 V CB 1.585 33.183 31.823 -0.376 0.000 1.004 81 V HN 1.118 nan 8.190 nan 0.000 0.424 82 A N 3.594 126.024 122.820 -0.650 0.000 2.422 82 A HA 0.850 5.169 4.320 -0.002 0.000 0.302 82 A C -1.012 176.573 177.584 0.001 0.000 1.041 82 A CA -0.616 51.259 52.037 -0.271 0.000 0.708 82 A CB 1.658 20.654 19.000 -0.006 0.000 1.257 82 A HN 0.665 nan 8.150 nan 0.000 0.414 83 N N 1.095 119.882 118.700 0.146 0.000 2.352 83 N HA 0.595 5.334 4.740 -0.002 0.000 0.291 83 N C -1.367 174.289 175.510 0.243 0.000 1.040 83 N CA -0.087 53.086 53.050 0.205 0.000 0.864 83 N CB 2.194 40.727 38.487 0.076 0.000 1.440 83 N HN 0.857 nan 8.380 nan 0.000 0.483 84 V N 0.745 120.817 119.914 0.263 0.000 2.735 84 V HA 0.549 4.668 4.120 -0.002 0.000 0.310 84 V C -0.307 175.880 176.094 0.154 0.000 1.061 84 V CA -0.974 61.415 62.300 0.148 0.000 0.913 84 V CB 1.856 33.682 31.823 0.005 0.000 1.005 84 V HN 0.629 nan 8.190 nan 0.000 0.428 85 Q N 2.377 122.243 119.800 0.110 0.000 2.360 85 Q HA 0.410 4.749 4.340 -0.002 0.000 0.254 85 Q C 0.841 176.767 176.000 -0.123 0.000 0.975 85 Q CA 0.175 55.940 55.803 -0.064 0.000 0.912 85 Q CB 1.765 30.446 28.738 -0.095 0.000 1.212 85 Q HN 1.115 nan 8.270 nan 0.000 0.452 86 S N 4.363 119.972 115.700 -0.150 0.000 2.421 86 S HA 0.103 4.572 4.470 -0.002 0.000 0.224 86 S C 0.135 174.660 174.600 -0.125 0.000 1.035 86 S CA -0.071 58.101 58.200 -0.045 0.000 0.953 86 S CB 0.192 63.427 63.200 0.059 0.000 0.810 86 S HN 0.573 nan 8.310 nan 0.000 0.497 87 F N 2.475 122.170 119.950 -0.425 0.000 2.585 87 F HA 0.627 5.153 4.527 -0.002 0.000 0.319 87 F C -3.307 172.222 175.800 -0.452 0.000 1.165 87 F CA -2.365 55.298 58.000 -0.563 0.000 0.949 87 F CB 1.721 40.345 39.000 -0.628 0.000 1.218 87 F HN -0.112 nan 8.300 nan 0.000 0.453 88 P HA 0.245 nan 4.420 nan 0.000 0.274 88 P C -2.702 174.312 177.300 -0.477 0.000 1.231 88 P CA -1.339 61.142 63.100 -1.031 0.000 0.790 88 P CB 0.300 31.519 31.700 -0.802 0.000 0.951 89 P HA 0.017 nan 4.420 nan 0.000 0.257 89 P C -0.480 176.761 177.300 -0.099 0.000 1.189 89 P CA 0.732 63.767 63.100 -0.108 0.000 0.780 89 P CB -0.248 31.478 31.700 0.042 0.000 0.772 90 A N 6.759 129.526 122.820 -0.088 0.000 2.450 90 A HA 0.278 4.597 4.320 -0.002 0.000 0.255 90 A C -1.192 176.379 177.584 -0.022 0.000 1.096 90 A CA -0.965 51.037 52.037 -0.058 0.000 0.778 90 A CB -0.362 18.618 19.000 -0.034 0.000 1.031 90 A HN 0.384 nan 8.150 nan 0.000 0.494 91 P HA -0.200 nan 4.420 nan 0.000 0.212 91 P C 0.951 178.255 177.300 0.006 0.000 1.178 91 P CA 1.800 64.898 63.100 -0.004 0.000 0.915 91 P CB 0.102 31.797 31.700 -0.007 0.000 0.788 92 E N -0.046 120.159 120.200 0.008 0.000 2.114 92 E HA -0.186 4.163 4.350 -0.002 0.000 0.199 92 E C 0.732 177.346 176.600 0.023 0.000 1.008 92 E CA 1.349 57.759 56.400 0.017 0.000 0.810 92 E CB -1.378 28.334 29.700 0.020 0.000 0.739 92 E HN 0.351 nan 8.360 nan 0.000 0.456 93 D N 2.315 122.729 120.400 0.022 0.000 2.982 93 D HA 0.006 4.645 4.640 -0.002 0.000 0.238 93 D C -0.370 175.942 176.300 0.019 0.000 1.168 93 D CA 0.120 54.135 54.000 0.025 0.000 0.947 93 D CB -0.623 40.192 40.800 0.025 0.000 1.147 93 D HN 0.309 nan 8.370 nan 0.000 0.450 94 K N 0.136 120.549 120.400 0.021 0.000 2.494 94 K HA 0.145 4.464 4.320 -0.002 0.000 0.273 94 K C 0.082 176.693 176.600 0.017 0.000 0.970 94 K CA 0.031 56.329 56.287 0.019 0.000 0.963 94 K CB 0.810 33.322 32.500 0.019 0.000 0.913 94 K HN -0.179 nan 8.250 nan 0.000 0.502 95 K N 2.135 122.544 120.400 0.015 0.000 2.707 95 K HA 0.177 4.496 4.320 -0.002 0.000 0.283 95 K C -2.721 173.883 176.600 0.006 0.000 1.105 95 K CA -1.443 54.849 56.287 0.008 0.000 1.018 95 K CB 1.719 34.217 32.500 -0.004 0.000 1.315 95 K HN 0.446 nan 8.250 nan 0.000 0.495 96 P HA 0.021 nan 4.420 nan 0.000 0.258 96 P C -0.560 176.740 177.300 -0.000 0.000 1.563 96 P CA -0.425 62.679 63.100 0.006 0.000 1.241 96 P CB 0.062 31.767 31.700 0.010 0.000 1.811 97 L N 1.972 123.191 121.223 -0.006 0.000 2.621 97 L HA -0.092 4.247 4.340 -0.002 0.000 0.313 97 L C 1.308 178.172 176.870 -0.011 0.000 1.277 97 L CA 1.357 56.188 54.840 -0.016 0.000 0.857 97 L CB -0.460 41.587 42.059 -0.021 0.000 1.093 97 L HN 0.358 nan 8.230 nan 0.000 0.527 98 T N -0.365 114.180 114.554 -0.015 0.000 2.895 98 T HA 0.474 4.823 4.350 -0.002 0.000 0.283 98 T C 1.254 175.950 174.700 -0.007 0.000 1.014 98 T CA -0.839 61.259 62.100 -0.004 0.000 1.037 98 T CB 1.174 70.047 68.868 0.007 0.000 1.006 98 T HN 0.542 nan 8.240 nan 0.000 0.468 99 R N 0.275 120.774 120.500 -0.002 0.000 2.159 99 R HA -0.179 4.160 4.340 -0.002 0.000 0.249 99 R C 2.167 178.464 176.300 -0.004 0.000 1.136 99 R CA 1.898 57.996 56.100 -0.004 0.000 0.951 99 R CB -1.012 29.288 30.300 -0.001 0.000 0.876 99 R HN 0.606 nan 8.270 nan 0.000 0.440 100 L N 1.484 122.711 121.223 0.006 0.000 2.127 100 L HA -0.225 4.114 4.340 -0.002 0.000 0.211 100 L C 2.068 178.936 176.870 -0.003 0.000 1.089 100 L CA 1.771 56.620 54.840 0.014 0.000 0.757 100 L CB -0.317 41.764 42.059 0.037 0.000 0.899 100 L HN 0.206 nan 8.230 nan 0.000 0.434 101 Q N -0.739 119.048 119.800 -0.023 0.000 2.083 101 Q HA -0.169 4.170 4.340 -0.002 0.000 0.198 101 Q C 2.017 177.986 176.000 -0.052 0.000 0.969 101 Q CA 1.696 57.468 55.803 -0.052 0.000 0.838 101 Q CB -0.127 28.570 28.738 -0.069 0.000 0.900 101 Q HN 0.649 nan 8.270 nan 0.000 0.436 102 E N 0.966 121.142 120.200 -0.040 0.000 2.012 102 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 102 E C 2.013 178.586 176.600 -0.045 0.000 1.007 102 E CA 1.098 57.472 56.400 -0.043 0.000 0.816 102 E CB -0.207 29.474 29.700 -0.031 0.000 0.762 102 E HN 0.235 nan 8.360 nan 0.000 0.451 103 R N 0.239 120.720 120.500 -0.032 0.000 2.154 103 R HA -0.196 4.143 4.340 -0.002 0.000 0.248 103 R C 2.344 178.624 176.300 -0.032 0.000 1.155 103 R CA 1.060 57.142 56.100 -0.029 0.000 0.979 103 R CB -0.367 29.924 30.300 -0.015 0.000 0.869 103 R HN 0.124 nan 8.270 nan 0.000 0.452 104 L N 0.411 121.614 121.223 -0.033 0.000 2.209 104 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 104 L C 1.984 178.793 176.870 -0.102 0.000 1.094 104 L CA 1.286 56.100 54.840 -0.044 0.000 0.790 104 L CB -0.005 42.028 42.059 -0.044 0.000 0.932 104 L HN 0.097 nan 8.230 nan 0.000 0.447 105 I N -0.972 119.532 120.570 -0.110 0.000 2.315 105 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 105 I C 2.448 178.488 176.117 -0.128 0.000 1.117 105 I CA 1.023 62.238 61.300 -0.143 0.000 1.404 105 I CB -0.360 37.554 38.000 -0.144 0.000 1.071 105 I HN 0.238 nan 8.210 nan 0.000 0.419 106 K N 1.696 122.038 120.400 -0.097 0.000 1.978 106 K HA -0.260 4.059 4.320 -0.002 0.000 0.214 106 K C 2.272 178.820 176.600 -0.085 0.000 1.049 106 K CA 1.800 58.035 56.287 -0.086 0.000 0.939 106 K CB -0.112 32.348 32.500 -0.067 0.000 0.721 106 K HN 0.055 nan 8.250 nan 0.000 0.441 107 K N 0.518 120.873 120.400 -0.075 0.000 2.209 107 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 107 K C 1.960 178.520 176.600 -0.068 0.000 1.048 107 K CA 1.145 57.388 56.287 -0.074 0.000 0.940 107 K CB 0.058 32.513 32.500 -0.075 0.000 0.729 107 K HN 0.194 nan 8.250 nan 0.000 0.451 108 L N -0.856 120.318 121.223 -0.081 0.000 2.298 108 L HA 0.186 4.525 4.340 -0.002 0.000 0.209 108 L C 1.106 177.914 176.870 -0.104 0.000 1.084 108 L CA 0.381 55.168 54.840 -0.089 0.000 0.816 108 L CB 0.338 42.279 42.059 -0.195 0.000 0.967 108 L HN 0.484 nan 8.230 nan 0.000 0.460 109 G N -0.313 108.406 108.800 -0.136 0.000 2.315 109 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.296 109 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.296 109 G C -0.421 174.351 174.900 -0.214 0.000 1.289 109 G CA -0.552 44.443 45.100 -0.176 0.000 0.996 109 G HN 0.043 nan 8.290 nan 0.000 0.487 110 E N -0.781 119.256 120.200 -0.272 0.000 2.481 110 E HA 0.172 4.521 4.350 -0.002 0.000 0.198 110 E C 0.932 177.388 176.600 -0.240 0.000 1.027 110 E CA -0.071 56.171 56.400 -0.263 0.000 0.900 110 E CB 0.344 29.934 29.700 -0.182 0.000 0.993 110 E HN 0.629 nan 8.360 nan 0.000 0.482 111 H N -0.084 118.866 119.070 -0.200 0.000 2.539 111 H HA 0.282 4.837 4.556 -0.002 0.000 0.269 111 H C 0.289 175.540 175.328 -0.128 0.000 0.980 111 H CA -0.537 55.445 56.048 -0.110 0.000 1.152 111 H CB 0.672 30.399 29.762 -0.058 0.000 1.407 111 H HN -0.024 nan 8.280 nan 0.000 0.564 112 A N 1.122 123.827 122.820 -0.192 0.000 2.249 112 A HA 0.439 4.758 4.320 -0.002 0.000 0.314 112 A C -1.325 176.058 177.584 -0.335 0.000 1.290 112 A CA -0.343 51.600 52.037 -0.157 0.000 0.893 112 A CB -0.007 18.880 19.000 -0.188 0.000 1.165 112 A HN 0.200 nan 8.150 nan 0.000 0.530 113 Y N 2.684 123.003 120.300 0.032 0.000 2.468 113 Y HA 0.548 5.097 4.550 -0.002 0.000 0.342 113 Y C -2.181 173.748 175.900 0.048 0.000 1.021 113 Y CA -2.531 55.601 58.100 0.054 0.000 1.079 113 Y CB 1.833 40.358 38.460 0.107 0.000 1.226 113 Y HN 0.494 nan 8.280 nan 0.000 0.460 114 P HA 0.292 nan 4.420 nan 0.000 0.276 114 P C -1.233 176.119 177.300 0.087 0.000 1.244 114 P CA -0.274 62.834 63.100 0.013 0.000 0.801 114 P CB 0.691 32.374 31.700 -0.027 0.000 1.006 115 F N -2.338 117.585 119.950 -0.045 0.000 2.596 115 F HA 0.760 5.286 4.527 -0.002 0.000 0.311 115 F C -1.398 174.235 175.800 -0.278 0.000 1.116 115 F CA -0.783 57.105 58.000 -0.187 0.000 0.957 115 F CB 1.026 39.928 39.000 -0.163 0.000 1.250 115 F HN 0.090 nan 8.300 nan 0.000 0.444 116 T N 4.096 118.507 114.554 -0.239 0.000 2.952 116 T HA 0.659 5.008 4.350 -0.002 0.000 0.305 116 T C -1.514 172.967 174.700 -0.365 0.000 1.064 116 T CA -0.501 61.455 62.100 -0.240 0.000 1.008 116 T CB 1.160 69.959 68.868 -0.114 0.000 1.078 116 T HN 0.518 nan 8.240 nan 0.000 0.459 117 F N 1.805 121.848 119.950 0.154 0.000 2.532 117 F HA 0.502 5.028 4.527 -0.001 0.000 0.321 117 F C 0.371 176.222 175.800 0.085 0.000 1.089 117 F CA -1.206 56.881 58.000 0.146 0.000 0.926 117 F CB 1.881 40.982 39.000 0.169 0.000 1.168 117 F HN 0.513 nan 8.300 nan 0.000 0.459 118 E N 2.523 122.911 120.200 0.313 0.000 2.101 118 E HA 0.498 4.847 4.350 -0.002 0.000 0.260 118 E C -1.160 175.479 176.600 0.064 0.000 0.897 118 E CA -0.410 56.086 56.400 0.159 0.000 0.744 118 E CB 1.033 30.821 29.700 0.146 0.000 1.140 118 E HN 0.509 nan 8.360 nan 0.000 0.419 119 I N 4.585 125.122 120.570 -0.055 0.000 2.396 119 I HA 0.213 4.382 4.170 -0.002 0.000 0.289 119 I C -1.936 174.049 176.117 -0.220 0.000 1.056 119 I CA -2.257 58.869 61.300 -0.290 0.000 1.365 119 I CB 0.658 38.511 38.000 -0.244 0.000 1.407 119 I HN 0.364 nan 8.210 nan 0.000 0.509 120 P HA 0.058 nan 4.420 nan 0.000 0.267 120 P C -2.046 175.211 177.300 -0.071 0.000 1.200 120 P CA -0.798 62.228 63.100 -0.123 0.000 0.772 120 P CB 0.159 31.796 31.700 -0.105 0.000 0.855 121 P HA -0.083 nan 4.420 nan 0.000 0.219 121 P C 0.506 177.822 177.300 0.026 0.000 1.150 121 P CA 1.348 64.458 63.100 0.017 0.000 0.814 121 P CB -0.013 31.709 31.700 0.037 0.000 0.787 122 N N -0.664 118.053 118.700 0.028 0.000 2.383 122 N HA 0.066 4.805 4.740 -0.002 0.000 0.192 122 N C 0.400 175.943 175.510 0.054 0.000 1.141 122 N CA 0.231 53.306 53.050 0.041 0.000 0.851 122 N CB -0.011 38.501 38.487 0.041 0.000 0.976 122 N HN 0.255 nan 8.380 nan 0.000 0.465 123 L N 2.145 123.402 121.223 0.056 0.000 2.436 123 L HA 0.254 4.593 4.340 -0.002 0.000 0.265 123 L C -1.738 175.216 176.870 0.140 0.000 1.168 123 L CA -1.502 53.398 54.840 0.100 0.000 0.815 123 L CB 0.216 42.348 42.059 0.121 0.000 1.109 123 L HN -0.120 nan 8.230 nan 0.000 0.462 124 P HA 0.088 nan 4.420 nan 0.000 0.274 124 P C -0.728 176.730 177.300 0.263 0.000 1.231 124 P CA -0.545 62.659 63.100 0.173 0.000 0.790 124 P CB 0.813 32.606 31.700 0.155 0.000 0.951 125 C N 0.668 120.093 119.300 0.208 0.000 2.480 125 C HA 0.209 4.668 4.460 -0.002 0.000 0.358 125 C C 1.157 176.309 174.990 0.270 0.000 1.309 125 C CA -0.034 59.108 59.018 0.208 0.000 2.465 125 C CB -0.065 27.754 27.740 0.131 0.000 2.379 125 C HN 0.545 nan 8.230 nan 0.000 0.642 126 S N 0.595 116.451 115.700 0.259 0.000 2.515 126 S HA 0.358 4.827 4.470 -0.002 0.000 0.285 126 S C -0.351 174.351 174.600 0.170 0.000 1.265 126 S CA -0.077 58.271 58.200 0.247 0.000 1.079 126 S CB 0.328 63.655 63.200 0.212 0.000 0.877 126 S HN 0.667 nan 8.310 nan 0.000 0.493 127 V N 3.966 123.969 119.914 0.149 0.000 2.969 127 V HA 0.840 4.959 4.120 -0.002 0.000 0.304 127 V C -0.572 175.567 176.094 0.075 0.000 1.192 127 V CA -0.296 62.074 62.300 0.115 0.000 0.962 127 V CB 2.433 34.336 31.823 0.134 0.000 1.045 127 V HN 1.016 nan 8.190 nan 0.000 0.428 128 T N 3.985 118.558 114.554 0.032 0.000 2.864 128 T HA 0.819 5.168 4.350 -0.002 0.000 0.299 128 T C -1.289 173.377 174.700 -0.056 0.000 1.166 128 T CA -0.698 61.389 62.100 -0.021 0.000 1.007 128 T CB 1.749 70.592 68.868 -0.042 0.000 1.219 128 T HN 1.271 nan 8.240 nan 0.000 0.506 129 L N 0.781 121.940 121.223 -0.106 0.000 2.513 129 L HA 0.706 5.045 4.340 -0.002 0.000 0.261 129 L C -1.763 174.988 176.870 -0.198 0.000 0.945 129 L CA -0.591 54.145 54.840 -0.172 0.000 0.848 129 L CB 2.306 44.227 42.059 -0.231 0.000 1.334 129 L HN 0.858 nan 8.230 nan 0.000 0.407 130 Q N 5.756 125.439 119.800 -0.194 0.000 2.341 130 Q HA 0.558 4.897 4.340 -0.002 0.000 0.268 130 Q C -2.565 173.335 176.000 -0.167 0.000 1.013 130 Q CA -2.020 53.685 55.803 -0.162 0.000 0.798 130 Q CB 2.000 30.665 28.738 -0.121 0.000 1.253 130 Q HN 0.295 nan 8.270 nan 0.000 0.457 131 P HA 0.085 nan 4.420 nan 0.000 0.267 131 P C -0.191 177.107 177.300 -0.003 0.000 1.200 131 P CA 0.130 63.206 63.100 -0.041 0.000 0.772 131 P CB 0.707 32.434 31.700 0.046 0.000 0.855 132 G N 2.683 111.518 108.800 0.058 0.000 2.599 132 G HA2 0.186 4.145 3.960 -0.002 0.000 0.264 132 G HA3 0.186 4.145 3.960 -0.002 0.000 0.264 132 G C -1.669 173.252 174.900 0.035 0.000 1.200 132 G CA -1.103 44.020 45.100 0.038 0.000 0.896 132 G HN 0.311 nan 8.290 nan 0.000 0.536 133 P HA -0.084 nan 4.420 nan 0.000 0.216 133 P C 1.120 178.432 177.300 0.020 0.000 1.153 133 P CA 1.141 64.249 63.100 0.014 0.000 0.858 133 P CB 0.322 32.026 31.700 0.008 0.000 0.789 134 E N -1.006 119.208 120.200 0.023 0.000 2.419 134 E HA 0.072 4.421 4.350 -0.002 0.000 0.190 134 E C -0.524 176.092 176.600 0.026 0.000 1.040 134 E CA 0.127 56.538 56.400 0.019 0.000 0.900 134 E CB -0.590 29.117 29.700 0.010 0.000 1.054 134 E HN 0.267 nan 8.360 nan 0.000 0.462 135 D N -0.788 119.642 120.400 0.050 0.000 2.177 135 D HA 0.083 4.722 4.640 -0.002 0.000 0.247 135 D C 1.019 177.361 176.300 0.070 0.000 1.063 135 D CA -0.049 53.995 54.000 0.073 0.000 0.867 135 D CB 1.810 42.717 40.800 0.178 0.000 1.168 135 D HN 0.007 nan 8.370 nan 0.000 0.445 136 T N -1.616 112.973 114.554 0.059 0.000 3.081 136 T HA 0.234 4.583 4.350 -0.002 0.000 0.250 136 T C 1.066 175.831 174.700 0.109 0.000 1.100 136 T CA -0.412 61.726 62.100 0.064 0.000 1.038 136 T CB 0.067 68.958 68.868 0.038 0.000 0.962 136 T HN 0.315 nan 8.240 nan 0.000 0.516 137 G N 0.952 109.847 108.800 0.159 0.000 2.616 137 G HA2 0.518 4.477 3.960 -0.002 0.000 0.268 137 G HA3 0.518 4.477 3.960 -0.002 0.000 0.268 137 G C -0.483 174.507 174.900 0.150 0.000 1.213 137 G CA -0.804 44.446 45.100 0.251 0.000 0.926 137 G HN 0.415 nan 8.290 nan 0.000 0.523 138 K N -0.707 119.717 120.400 0.041 0.000 2.280 138 K HA 0.622 4.941 4.320 -0.002 0.000 0.234 138 K C 0.129 176.470 176.600 -0.433 0.000 1.028 138 K CA -0.683 55.463 56.287 -0.235 0.000 0.882 138 K CB 1.818 34.132 32.500 -0.309 0.000 1.194 138 K HN 0.571 nan 8.250 nan 0.000 0.458 139 A N 0.630 123.232 122.820 -0.362 0.000 2.462 139 A HA 0.342 4.661 4.320 -0.002 0.000 0.243 139 A C 0.105 177.417 177.584 -0.454 0.000 1.076 139 A CA -0.176 51.669 52.037 -0.320 0.000 0.773 139 A CB -0.718 18.149 19.000 -0.222 0.000 1.010 139 A HN 0.851 nan 8.150 nan 0.000 0.493 140 C N -0.376 118.727 119.300 -0.328 0.000 3.320 140 C HA 1.047 5.506 4.460 -0.002 0.000 0.335 140 C C 0.103 174.951 174.990 -0.236 0.000 1.430 140 C CA -0.003 58.810 59.018 -0.341 0.000 1.271 140 C CB 1.110 28.747 27.740 -0.173 0.000 1.609 140 C HN 2.379 nan 8.230 nan 0.000 0.457 141 G N -0.566 108.018 108.800 -0.361 0.000 2.313 141 G HA2 0.555 4.514 3.960 -0.002 0.000 0.296 141 G HA3 0.555 4.514 3.960 -0.002 0.000 0.296 141 G C -2.209 172.616 174.900 -0.126 0.000 1.356 141 G CA -0.065 44.960 45.100 -0.125 0.000 0.833 141 G HN 1.548 nan 8.290 nan 0.000 0.552 142 V N 1.516 121.468 119.914 0.062 0.000 2.384 142 V HA 0.586 4.705 4.120 -0.002 0.000 0.287 142 V C -1.043 175.080 176.094 0.048 0.000 1.020 142 V CA -0.696 61.659 62.300 0.091 0.000 0.850 142 V CB 1.563 33.496 31.823 0.184 0.000 0.987 142 V HN 0.669 nan 8.190 nan 0.000 0.436 143 D N 2.770 123.152 120.400 -0.031 0.000 2.433 143 D HA 0.477 5.116 4.640 -0.002 0.000 0.236 143 D C -1.241 174.998 176.300 -0.101 0.000 1.026 143 D CA -0.254 53.754 54.000 0.012 0.000 0.884 143 D CB 2.365 43.161 40.800 -0.007 0.000 1.384 143 D HN 0.402 nan 8.370 nan 0.000 0.477 144 Y N 0.753 121.080 120.300 0.045 0.000 2.345 144 Y HA 0.224 4.773 4.550 -0.002 0.000 0.331 144 Y C 0.400 176.309 175.900 0.014 0.000 0.959 144 Y CA -0.527 57.593 58.100 0.033 0.000 1.204 144 Y CB 1.559 40.044 38.460 0.042 0.000 1.135 144 Y HN 0.186 nan 8.280 nan 0.000 0.477 145 E N 3.296 123.525 120.200 0.048 0.000 2.176 145 E HA 0.534 4.883 4.350 -0.002 0.000 0.267 145 E C -1.660 174.914 176.600 -0.044 0.000 0.893 145 E CA -0.678 55.729 56.400 0.011 0.000 0.761 145 E CB 1.594 31.278 29.700 -0.028 0.000 1.133 145 E HN 0.417 nan 8.360 nan 0.000 0.409 146 V N 5.203 125.087 119.914 -0.050 0.000 2.383 146 V HA 0.283 4.402 4.120 -0.002 0.000 0.275 146 V C -0.086 175.958 176.094 -0.083 0.000 1.036 146 V CA -0.384 61.858 62.300 -0.097 0.000 0.889 146 V CB 1.279 33.058 31.823 -0.073 0.000 0.985 146 V HN 0.569 nan 8.190 nan 0.000 0.459 147 K N 4.416 124.789 120.400 -0.046 0.000 2.450 147 K HA 0.763 5.082 4.320 -0.002 0.000 0.257 147 K C -0.616 176.061 176.600 0.129 0.000 0.953 147 K CA -0.465 55.846 56.287 0.040 0.000 0.844 147 K CB 1.551 34.088 32.500 0.061 0.000 1.103 147 K HN 0.742 nan 8.250 nan 0.000 0.429 148 A N 4.928 127.789 122.820 0.068 0.000 2.276 148 A HA 0.701 5.020 4.320 -0.002 0.000 0.316 148 A C -0.956 176.736 177.584 0.180 0.000 1.229 148 A CA -0.616 51.433 52.037 0.020 0.000 0.851 148 A CB -0.161 18.802 19.000 -0.062 0.000 1.165 148 A HN 0.726 nan 8.150 nan 0.000 0.513 149 F N 0.228 120.214 119.950 0.060 0.000 2.685 149 F HA 0.741 5.268 4.527 -0.002 0.000 0.315 149 F C -0.634 175.253 175.800 0.146 0.000 1.126 149 F CA -1.529 56.527 58.000 0.092 0.000 0.950 149 F CB 0.761 39.808 39.000 0.077 0.000 1.360 149 F HN 0.653 nan 8.300 nan 0.000 0.469 150 C N 1.206 120.681 119.300 0.292 0.000 2.626 150 C HA 1.050 5.509 4.460 -0.002 0.000 0.310 150 C C -0.386 174.795 174.990 0.319 0.000 1.191 150 C CA -0.359 58.773 59.018 0.190 0.000 1.517 150 C CB 0.394 28.204 27.740 0.116 0.000 2.102 150 C HN 1.577 nan 8.230 nan 0.000 0.479 151 A N 1.569 124.569 122.820 0.300 0.000 2.597 151 A HA 0.613 4.932 4.320 -0.002 0.000 0.292 151 A C 0.171 177.905 177.584 0.251 0.000 1.057 151 A CA -0.462 51.746 52.037 0.285 0.000 0.674 151 A CB 0.409 19.624 19.000 0.358 0.000 1.278 151 A HN 0.835 nan 8.150 nan 0.000 0.416 152 E N 0.799 121.094 120.200 0.159 0.000 2.021 152 E HA -0.190 4.159 4.350 -0.002 0.000 0.200 152 E C 0.653 177.369 176.600 0.193 0.000 1.015 152 E CA 1.869 58.337 56.400 0.113 0.000 0.824 152 E CB -0.069 29.669 29.700 0.065 0.000 0.762 152 E HN 0.754 nan 8.360 nan 0.000 0.454 153 N N -0.967 117.844 118.700 0.186 0.000 2.629 153 N HA 0.094 4.833 4.740 -0.002 0.000 0.279 153 N C 0.490 176.037 175.510 0.062 0.000 1.344 153 N CA -0.451 52.699 53.050 0.167 0.000 0.789 153 N CB 1.091 39.624 38.487 0.076 0.000 1.508 153 N HN -0.048 nan 8.380 nan 0.000 0.516 154 L N -0.039 121.113 121.223 -0.118 0.000 2.362 154 L HA 0.000 4.339 4.340 -0.002 0.000 0.219 154 L C 1.622 178.439 176.870 -0.089 0.000 1.134 154 L CA 1.066 55.793 54.840 -0.188 0.000 0.807 154 L CB -0.314 41.578 42.059 -0.279 0.000 0.927 154 L HN 0.595 nan 8.230 nan 0.000 0.447 155 E N 0.416 120.586 120.200 -0.051 0.000 2.502 155 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 155 E C 0.359 176.941 176.600 -0.029 0.000 1.062 155 E CA -0.025 56.349 56.400 -0.044 0.000 0.867 155 E CB 0.168 29.850 29.700 -0.031 0.000 0.888 155 E HN 0.601 nan 8.360 nan 0.000 0.510 156 E N 1.129 121.326 120.200 -0.005 0.000 2.222 156 E HA 0.297 4.646 4.350 -0.002 0.000 0.272 156 E C -0.760 175.838 176.600 -0.003 0.000 0.982 156 E CA -0.917 55.490 56.400 0.011 0.000 0.842 156 E CB 1.041 30.771 29.700 0.049 0.000 1.144 156 E HN -0.214 nan 8.360 nan 0.000 0.397 157 K N 2.071 122.462 120.400 -0.015 0.000 2.489 157 K HA 0.109 4.428 4.320 -0.002 0.000 0.278 157 K C 0.197 176.778 176.600 -0.031 0.000 1.000 157 K CA 0.216 56.458 56.287 -0.074 0.000 1.012 157 K CB -0.017 32.420 32.500 -0.105 0.000 0.903 157 K HN 0.556 nan 8.250 nan 0.000 0.485 158 I N -0.489 120.015 120.570 -0.110 0.000 2.493 158 I HA 0.346 4.515 4.170 -0.002 0.000 0.298 158 I C -0.812 175.238 176.117 -0.112 0.000 0.998 158 I CA -1.013 60.290 61.300 0.005 0.000 1.137 158 I CB 1.382 39.351 38.000 -0.052 0.000 1.310 158 I HN 0.451 nan 8.210 nan 0.000 0.445 159 H N 3.663 122.755 119.070 0.038 0.000 2.463 159 H HA 0.321 4.876 4.556 -0.002 0.000 0.332 159 H C 0.607 175.958 175.328 0.038 0.000 1.127 159 H CA -0.698 55.368 56.048 0.030 0.000 1.238 159 H CB 1.975 31.765 29.762 0.047 0.000 1.478 159 H HN 0.657 nan 8.280 nan 0.000 0.499 160 K N 2.403 122.859 120.400 0.093 0.000 2.218 160 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 160 K C 1.883 178.535 176.600 0.087 0.000 1.046 160 K CA 1.248 57.572 56.287 0.061 0.000 0.933 160 K CB 0.127 32.643 32.500 0.028 0.000 0.728 160 K HN 0.488 nan 8.250 nan 0.000 0.454 161 R N 0.278 120.849 120.500 0.118 0.000 2.152 161 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 161 R C 0.509 176.868 176.300 0.099 0.000 1.117 161 R CA 1.238 57.393 56.100 0.093 0.000 0.981 161 R CB 0.063 30.418 30.300 0.092 0.000 0.870 161 R HN 0.303 nan 8.270 nan 0.000 0.451 162 N N 0.192 118.984 118.700 0.152 0.000 2.273 162 N HA 0.023 4.762 4.740 -0.002 0.000 0.231 162 N C -0.789 174.824 175.510 0.171 0.000 1.134 162 N CA 0.161 53.317 53.050 0.177 0.000 0.856 162 N CB 1.274 39.919 38.487 0.263 0.000 1.068 162 N HN 0.093 nan 8.380 nan 0.000 0.510 163 S N -0.952 114.832 115.700 0.139 0.000 2.570 163 S HA 0.674 5.143 4.470 -0.002 0.000 0.286 163 S C -0.479 174.170 174.600 0.082 0.000 1.099 163 S CA -0.703 57.586 58.200 0.148 0.000 0.913 163 S CB 2.481 65.789 63.200 0.180 0.000 1.085 163 S HN -0.157 nan 8.310 nan 0.000 0.480 164 V N 1.937 121.890 119.914 0.066 0.000 2.487 164 V HA 0.573 4.692 4.120 -0.002 0.000 0.298 164 V C -0.264 175.826 176.094 -0.008 0.000 1.028 164 V CA -0.747 61.561 62.300 0.013 0.000 0.860 164 V CB 1.351 33.163 31.823 -0.018 0.000 0.991 164 V HN 0.892 nan 8.190 nan 0.000 0.427 165 R N 4.864 125.351 120.500 -0.022 0.000 2.343 165 R HA 0.752 5.091 4.340 -0.002 0.000 0.320 165 R C -1.374 174.887 176.300 -0.065 0.000 0.956 165 R CA -0.565 55.513 56.100 -0.036 0.000 0.836 165 R CB 1.776 32.064 30.300 -0.020 0.000 1.151 165 R HN 0.591 nan 8.270 nan 0.000 0.450 166 L N 2.253 123.401 121.223 -0.125 0.000 2.342 166 L HA 0.591 4.930 4.340 -0.002 0.000 0.271 166 L C -0.419 176.428 176.870 -0.038 0.000 1.008 166 L CA -1.268 53.440 54.840 -0.219 0.000 0.818 166 L CB 2.260 43.907 42.059 -0.688 0.000 1.296 166 L HN 0.217 nan 8.230 nan 0.000 0.427 167 V N 3.590 123.598 119.914 0.157 0.000 2.334 167 V HA 0.398 4.517 4.120 -0.002 0.000 0.281 167 V C 0.130 176.434 176.094 0.350 0.000 1.016 167 V CA -0.411 62.017 62.300 0.214 0.000 0.832 167 V CB 1.246 33.189 31.823 0.200 0.000 0.999 167 V HN 0.559 nan 8.190 nan 0.000 0.439 168 I N 2.893 123.647 120.570 0.306 0.000 2.783 168 I HA 0.715 4.884 4.170 -0.002 0.000 0.312 168 I C 0.029 176.310 176.117 0.273 0.000 0.988 168 I CA -0.886 60.639 61.300 0.375 0.000 1.182 168 I CB 1.227 39.463 38.000 0.394 0.000 1.368 168 I HN 0.366 nan 8.210 nan 0.000 0.511 169 R N 2.216 122.846 120.500 0.216 0.000 2.562 169 R HA 0.458 4.797 4.340 -0.002 0.000 0.298 169 R C -0.842 175.468 176.300 0.018 0.000 0.961 169 R CA -1.027 55.140 56.100 0.113 0.000 0.881 169 R CB 2.047 32.382 30.300 0.057 0.000 1.159 169 R HN 0.541 nan 8.270 nan 0.000 0.450 170 K N 3.448 123.771 120.400 -0.128 0.000 2.293 170 K HA 0.272 4.591 4.320 -0.002 0.000 0.267 170 K C -0.638 175.907 176.600 -0.093 0.000 1.010 170 K CA -0.423 55.733 56.287 -0.218 0.000 0.875 170 K CB 1.391 33.543 32.500 -0.580 0.000 1.106 170 K HN 0.491 nan 8.250 nan 0.000 0.450 171 V N 1.068 120.917 119.914 -0.108 0.000 2.667 171 V HA 0.488 4.607 4.120 -0.002 0.000 0.308 171 V C -0.620 175.456 176.094 -0.029 0.000 1.048 171 V CA -1.025 61.216 62.300 -0.099 0.000 0.928 171 V CB 1.617 33.203 31.823 -0.396 0.000 1.004 171 V HN 0.707 nan 8.190 nan 0.000 0.444 172 Q N 2.386 122.230 119.800 0.073 0.000 2.271 172 Q HA 0.549 4.888 4.340 -0.002 0.000 0.258 172 Q C -1.468 174.633 176.000 0.168 0.000 0.936 172 Q CA -0.311 55.546 55.803 0.089 0.000 0.909 172 Q CB 1.484 30.277 28.738 0.092 0.000 1.253 172 Q HN 0.912 nan 8.270 nan 0.000 0.440 173 Y N 2.298 122.597 120.300 -0.001 0.000 2.570 173 Y HA 0.833 5.382 4.550 -0.002 0.000 0.345 173 Y C -1.652 174.300 175.900 0.088 0.000 1.014 173 Y CA -0.678 57.461 58.100 0.066 0.000 1.063 173 Y CB 1.863 40.303 38.460 -0.034 0.000 1.272 173 Y HN 0.756 nan 8.280 nan 0.000 0.477 174 A N 4.872 127.147 122.820 -0.907 0.000 2.574 174 A HA 0.735 5.054 4.320 -0.002 0.000 0.297 174 A C -3.263 173.827 177.584 -0.823 0.000 1.062 174 A CA -1.762 49.924 52.037 -0.586 0.000 0.686 174 A CB 1.596 20.451 19.000 -0.242 0.000 1.285 174 A HN 0.465 nan 8.150 nan 0.000 0.403 175 P HA 0.397 nan 4.420 nan 0.000 0.282 175 P C -0.574 176.712 177.300 -0.024 0.000 1.249 175 P CA -0.335 62.728 63.100 -0.061 0.000 0.806 175 P CB 0.616 32.374 31.700 0.096 0.000 0.984 176 E N 1.753 121.986 120.200 0.055 0.000 2.437 176 E HA 0.038 4.387 4.350 -0.002 0.000 0.263 176 E C 0.165 176.757 176.600 -0.014 0.000 1.030 176 E CA 0.382 56.778 56.400 -0.008 0.000 0.934 176 E CB 0.395 30.106 29.700 0.018 0.000 0.943 176 E HN 0.312 nan 8.360 nan 0.000 0.444 177 R N 1.813 122.291 120.500 -0.037 0.000 2.875 177 R HA 0.514 4.853 4.340 -0.002 0.000 0.251 177 R C -1.995 174.296 176.300 -0.016 0.000 1.123 177 R CA -1.544 54.544 56.100 -0.020 0.000 1.064 177 R CB 0.304 30.590 30.300 -0.022 0.000 1.205 177 R HN 0.482 nan 8.270 nan 0.000 0.503 178 P HA 0.585 nan 4.420 nan 0.000 0.287 178 P C -0.552 176.746 177.300 -0.004 0.000 1.279 178 P CA -0.458 62.640 63.100 -0.004 0.000 0.867 178 P CB 1.823 33.524 31.700 0.002 0.000 1.127 179 G N 1.424 110.222 108.800 -0.002 0.000 2.381 179 G HA2 0.114 4.073 3.960 -0.002 0.000 0.672 179 G HA3 0.114 4.073 3.960 -0.002 0.000 0.672 179 G C -2.946 171.954 174.900 0.001 0.000 1.324 179 G CA -0.864 44.237 45.100 0.001 0.000 0.975 179 G HN 0.731 nan 8.290 nan 0.000 0.593 180 P HA 0.263 nan 4.420 nan 0.000 0.269 180 P C 0.033 177.341 177.300 0.012 0.000 1.209 180 P CA 0.136 63.242 63.100 0.009 0.000 0.776 180 P CB 0.590 32.297 31.700 0.013 0.000 0.876 181 Q N 2.282 122.091 119.800 0.015 0.000 2.382 181 Q HA 0.281 4.620 4.340 -0.002 0.000 0.229 181 Q C -2.045 173.981 176.000 0.042 0.000 1.006 181 Q CA -1.620 54.197 55.803 0.024 0.000 0.916 181 Q CB -0.723 28.031 28.738 0.025 0.000 1.235 181 Q HN 0.386 nan 8.270 nan 0.000 0.512 182 P HA -0.015 nan 4.420 nan 0.000 0.267 182 P C -0.899 176.443 177.300 0.071 0.000 1.209 182 P CA 0.431 63.579 63.100 0.080 0.000 0.763 182 P CB 0.680 32.456 31.700 0.127 0.000 0.816 183 T N 1.675 116.265 114.554 0.059 0.000 2.909 183 T HA 0.778 5.127 4.350 -0.002 0.000 0.299 183 T C -1.667 173.062 174.700 0.048 0.000 1.073 183 T CA -0.458 61.673 62.100 0.053 0.000 0.999 183 T CB 0.949 69.844 68.868 0.044 0.000 1.098 183 T HN 0.330 nan 8.240 nan 0.000 0.477 184 A N 2.873 125.719 122.820 0.044 0.000 2.604 184 A HA 0.856 5.175 4.320 -0.002 0.000 0.295 184 A C -1.241 176.353 177.584 0.017 0.000 1.067 184 A CA -0.767 51.290 52.037 0.034 0.000 0.683 184 A CB 1.546 20.566 19.000 0.034 0.000 1.281 184 A HN 0.976 nan 8.150 nan 0.000 0.407 185 E N -0.364 119.842 120.200 0.011 0.000 2.423 185 E HA 0.794 5.143 4.350 -0.002 0.000 0.280 185 E C -1.124 175.471 176.600 -0.008 0.000 1.030 185 E CA -0.726 55.653 56.400 -0.034 0.000 0.812 185 E CB 2.103 31.810 29.700 0.011 0.000 1.313 185 E HN 0.759 nan 8.360 nan 0.000 0.456 186 T N 0.034 114.561 114.554 -0.044 0.000 2.885 186 T HA 0.500 4.849 4.350 -0.002 0.000 0.322 186 T C -1.729 173.014 174.700 0.071 0.000 1.387 186 T CA -0.042 62.070 62.100 0.020 0.000 1.041 186 T CB 1.934 70.795 68.868 -0.012 0.000 1.287 186 T HN 0.785 nan 8.240 nan 0.000 0.491 187 T N 1.227 115.838 114.554 0.095 0.000 2.893 187 T HA 0.813 5.162 4.350 -0.002 0.000 0.293 187 T C -0.993 173.692 174.700 -0.024 0.000 1.027 187 T CA -0.864 61.299 62.100 0.105 0.000 0.988 187 T CB 1.882 70.847 68.868 0.162 0.000 1.043 187 T HN 0.661 nan 8.240 nan 0.000 0.461 188 R N 1.894 122.339 120.500 -0.092 0.000 2.599 188 R HA 0.547 4.886 4.340 -0.002 0.000 0.295 188 R C -1.119 174.983 176.300 -0.329 0.000 0.963 188 R CA -0.453 55.481 56.100 -0.276 0.000 0.883 188 R CB 1.729 31.750 30.300 -0.466 0.000 1.171 188 R HN 0.798 nan 8.270 nan 0.000 0.450 189 Q N 3.746 123.352 119.800 -0.323 0.000 2.333 189 Q HA 0.369 4.708 4.340 -0.002 0.000 0.268 189 Q C -0.908 174.933 176.000 -0.266 0.000 1.007 189 Q CA -0.575 55.107 55.803 -0.201 0.000 0.810 189 Q CB 1.597 30.291 28.738 -0.073 0.000 1.264 189 Q HN 0.472 nan 8.270 nan 0.000 0.452 190 F N 0.808 120.764 119.950 0.010 0.000 2.348 190 F HA 0.320 4.846 4.527 -0.002 0.000 0.308 190 F C 0.723 176.525 175.800 0.005 0.000 1.175 190 F CA -0.810 57.194 58.000 0.006 0.000 1.080 190 F CB 0.515 39.517 39.000 0.003 0.000 1.341 190 F HN 0.282 nan 8.300 nan 0.000 0.518 191 L N 2.016 123.373 121.223 0.224 0.000 2.483 191 L HA -0.034 4.305 4.340 -0.002 0.000 0.276 191 L C 0.288 177.213 176.870 0.092 0.000 1.213 191 L CA -0.156 54.753 54.840 0.115 0.000 0.843 191 L CB 0.088 42.199 42.059 0.087 0.000 1.107 191 L HN 0.623 nan 8.230 nan 0.000 0.487 192 M N 0.892 120.528 119.600 0.060 0.000 2.653 192 M HA -0.209 4.270 4.480 -0.002 0.000 0.203 192 M C -0.162 176.169 176.300 0.051 0.000 0.502 192 M CA 0.775 56.102 55.300 0.045 0.000 0.601 192 M CB -2.477 30.144 32.600 0.035 0.000 2.228 192 M HN 0.726 nan 8.290 nan 0.000 0.711 193 S N -0.275 115.463 115.700 0.063 0.000 2.558 193 S HA 0.454 4.923 4.470 -0.002 0.000 0.277 193 S C -0.123 174.512 174.600 0.059 0.000 1.143 193 S CA -0.047 58.192 58.200 0.066 0.000 0.865 193 S CB 1.413 64.670 63.200 0.094 0.000 1.102 193 S HN 0.506 nan 8.310 nan 0.000 0.454 194 D N 1.977 122.404 120.400 0.046 0.000 2.440 194 D HA 0.145 4.784 4.640 -0.002 0.000 0.216 194 D C -0.376 175.946 176.300 0.037 0.000 1.150 194 D CA -0.264 53.755 54.000 0.032 0.000 0.832 194 D CB 0.275 41.087 40.800 0.021 0.000 0.992 194 D HN 0.312 nan 8.370 nan 0.000 0.502 195 K N 2.547 122.982 120.400 0.058 0.000 2.276 195 K HA 0.274 4.593 4.320 -0.002 0.000 0.283 195 K C -2.351 174.297 176.600 0.080 0.000 1.044 195 K CA -1.404 54.921 56.287 0.064 0.000 0.944 195 K CB 1.436 33.979 32.500 0.072 0.000 1.012 195 K HN 0.166 nan 8.250 nan 0.000 0.472 196 P HA 0.159 nan 4.420 nan 0.000 0.288 196 P C -1.294 176.068 177.300 0.104 0.000 1.267 196 P CA -0.718 62.417 63.100 0.059 0.000 0.815 196 P CB 1.067 32.789 31.700 0.037 0.000 0.989 197 L N 3.787 125.075 121.223 0.109 0.000 2.298 197 L HA 0.440 4.779 4.340 -0.002 0.000 0.284 197 L C -0.721 176.235 176.870 0.142 0.000 1.013 197 L CA -0.466 54.463 54.840 0.148 0.000 0.824 197 L CB 0.581 42.773 42.059 0.222 0.000 1.221 197 L HN 0.480 nan 8.230 nan 0.000 0.418 198 H N 5.555 124.653 119.070 0.048 0.000 2.466 198 H HA 0.525 5.080 4.556 -0.002 0.000 0.338 198 H C -1.749 173.619 175.328 0.066 0.000 1.091 198 H CA -0.878 55.199 56.048 0.049 0.000 1.207 198 H CB 2.018 31.818 29.762 0.063 0.000 1.466 198 H HN 0.675 nan 8.280 nan 0.000 0.493 199 L N 4.587 125.597 121.223 -0.355 0.000 2.362 199 L HA 0.428 4.767 4.340 -0.002 0.000 0.275 199 L C -1.087 175.562 176.870 -0.369 0.000 0.998 199 L CA -0.336 54.353 54.840 -0.252 0.000 0.820 199 L CB 1.878 43.882 42.059 -0.093 0.000 1.270 199 L HN 0.785 nan 8.230 nan 0.000 0.415 200 E N 3.621 123.719 120.200 -0.170 0.000 2.292 200 E HA 0.838 5.187 4.350 -0.002 0.000 0.272 200 E C -1.847 174.782 176.600 0.048 0.000 0.881 200 E CA -0.707 55.648 56.400 -0.075 0.000 0.754 200 E CB 1.952 31.645 29.700 -0.012 0.000 1.201 200 E HN 0.932 nan 8.360 nan 0.000 0.425 201 A N 2.164 125.012 122.820 0.048 0.000 2.594 201 A HA 0.863 5.182 4.320 -0.002 0.000 0.291 201 A C -1.245 176.381 177.584 0.069 0.000 1.105 201 A CA -0.329 51.754 52.037 0.077 0.000 0.694 201 A CB 1.875 20.921 19.000 0.077 0.000 1.291 201 A HN 0.680 nan 8.150 nan 0.000 0.410 202 S N -0.444 115.302 115.700 0.076 0.000 2.587 202 S HA 0.744 5.213 4.470 -0.002 0.000 0.269 202 S C -1.265 173.381 174.600 0.077 0.000 1.154 202 S CA -0.757 57.485 58.200 0.071 0.000 0.824 202 S CB 0.578 63.812 63.200 0.057 0.000 1.118 202 S HN 0.852 nan 8.310 nan 0.000 0.462 203 L N 1.592 122.868 121.223 0.088 0.000 2.334 203 L HA 0.499 4.838 4.340 -0.002 0.000 0.270 203 L C 0.986 177.926 176.870 0.117 0.000 1.018 203 L CA -1.003 53.903 54.840 0.109 0.000 0.811 203 L CB 1.173 43.325 42.059 0.154 0.000 1.271 203 L HN 0.971 nan 8.230 nan 0.000 0.443 204 D N 0.077 120.565 120.400 0.147 0.000 2.269 204 D HA -0.066 4.573 4.640 -0.002 0.000 0.208 204 D C 0.120 176.426 176.300 0.011 0.000 0.963 204 D CA 1.032 55.080 54.000 0.081 0.000 0.864 204 D CB 0.366 41.213 40.800 0.079 0.000 0.936 204 D HN 0.471 nan 8.370 nan 0.000 0.505 205 K N -1.059 119.328 120.400 -0.022 0.000 2.469 205 K HA 0.303 4.622 4.320 -0.002 0.000 0.268 205 K C 0.373 176.877 176.600 -0.161 0.000 1.027 205 K CA -0.716 55.421 56.287 -0.250 0.000 0.893 205 K CB 2.078 34.175 32.500 -0.671 0.000 1.460 205 K HN -0.192 nan 8.250 nan 0.000 0.449 206 E N 0.353 120.451 120.200 -0.171 0.000 2.290 206 E HA 0.164 4.513 4.350 -0.002 0.000 0.197 206 E C -0.278 176.293 176.600 -0.048 0.000 0.948 206 E CA 0.288 56.679 56.400 -0.015 0.000 0.895 206 E CB 0.515 30.209 29.700 -0.010 0.000 0.865 206 E HN 0.377 nan 8.360 nan 0.000 0.486 207 I N 1.704 122.100 120.570 -0.290 0.000 2.378 207 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 207 I C -1.155 174.540 176.117 -0.703 0.000 0.992 207 I CA -0.724 60.364 61.300 -0.353 0.000 1.154 207 I CB 1.074 38.864 38.000 -0.350 0.000 1.315 207 I HN 0.017 nan 8.210 nan 0.000 0.448 208 Y N 4.793 124.853 120.300 -0.399 0.000 2.562 208 Y HA 0.556 5.106 4.550 -0.001 0.000 0.343 208 Y C -0.711 174.778 175.900 -0.685 0.000 1.025 208 Y CA -0.715 57.108 58.100 -0.461 0.000 1.082 208 Y CB 1.726 40.017 38.460 -0.282 0.000 1.264 208 Y HN 0.310 nan 8.280 nan 0.000 0.478 209 Y N -0.301 120.042 120.300 0.072 0.000 2.549 209 Y HA 0.371 4.920 4.550 -0.001 0.000 0.339 209 Y C 0.039 175.901 175.900 -0.063 0.000 1.053 209 Y CA -1.348 56.710 58.100 -0.071 0.000 1.105 209 Y CB 0.813 39.258 38.460 -0.026 0.000 1.258 209 Y HN 0.478 nan 8.280 nan 0.000 0.478 210 H N 0.835 119.996 119.070 0.150 0.000 3.064 210 H HA 0.079 4.634 4.556 -0.002 0.000 0.329 210 H C 1.268 176.641 175.328 0.075 0.000 1.020 210 H CA 1.369 57.457 56.048 0.067 0.000 1.402 210 H CB 0.140 29.908 29.762 0.009 0.000 1.379 210 H HN 0.957 nan 8.280 nan 0.000 0.594 211 G N 2.387 111.301 108.800 0.191 0.000 2.267 211 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 211 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 211 G C 0.467 175.430 174.900 0.105 0.000 0.998 211 G CA 0.499 45.676 45.100 0.127 0.000 0.620 211 G HN 0.698 nan 8.290 nan 0.000 0.529 212 E N 2.563 122.840 120.200 0.127 0.000 2.316 212 E HA 0.427 4.776 4.350 -0.002 0.000 0.275 212 E C -1.879 174.762 176.600 0.068 0.000 1.029 212 E CA -1.749 54.728 56.400 0.129 0.000 0.871 212 E CB 1.097 30.927 29.700 0.216 0.000 1.022 212 E HN 0.272 nan 8.360 nan 0.000 0.418 213 P HA 0.130 nan 4.420 nan 0.000 0.275 213 P C -0.614 176.643 177.300 -0.072 0.000 1.228 213 P CA 0.112 63.204 63.100 -0.012 0.000 0.786 213 P CB 0.799 32.508 31.700 0.014 0.000 0.927 214 I N 1.570 121.995 120.570 -0.242 0.000 2.339 214 I HA 0.167 4.336 4.170 -0.002 0.000 0.290 214 I C 0.466 176.481 176.117 -0.170 0.000 0.994 214 I CA -0.404 60.625 61.300 -0.451 0.000 1.191 214 I CB 1.379 38.852 38.000 -0.878 0.000 1.343 214 I HN 0.201 nan 8.210 nan 0.000 0.458 215 S N 5.345 121.019 115.700 -0.043 0.000 2.457 215 S HA 0.479 4.948 4.470 -0.002 0.000 0.289 215 S C -0.237 174.380 174.600 0.027 0.000 1.163 215 S CA -0.561 57.648 58.200 0.014 0.000 1.078 215 S CB 1.358 64.583 63.200 0.041 0.000 0.987 215 S HN 0.307 nan 8.310 nan 0.000 0.482 216 V N 4.895 124.848 119.914 0.064 0.000 2.384 216 V HA 0.388 4.507 4.120 -0.002 0.000 0.287 216 V C 0.092 176.272 176.094 0.143 0.000 1.020 216 V CA -1.012 61.345 62.300 0.096 0.000 0.850 216 V CB 1.444 33.334 31.823 0.111 0.000 0.987 216 V HN 0.761 nan 8.190 nan 0.000 0.436 217 N N 3.899 122.665 118.700 0.109 0.000 2.422 217 N HA 0.410 5.149 4.740 -0.002 0.000 0.266 217 N C -1.106 174.495 175.510 0.152 0.000 1.007 217 N CA -0.047 53.065 53.050 0.103 0.000 0.941 217 N CB 1.853 40.376 38.487 0.061 0.000 1.115 217 N HN 0.434 nan 8.380 nan 0.000 0.492 218 V N 3.567 123.607 119.914 0.210 0.000 2.448 218 V HA 0.271 4.390 4.120 -0.002 0.000 0.295 218 V C -0.666 175.592 176.094 0.273 0.000 1.025 218 V CA -0.720 61.738 62.300 0.262 0.000 0.859 218 V CB 1.233 33.298 31.823 0.403 0.000 0.988 218 V HN 0.702 nan 8.190 nan 0.000 0.431 219 H N 3.137 122.289 119.070 0.138 0.000 2.609 219 H HA 0.772 5.327 4.556 -0.001 0.000 0.344 219 H C -1.393 174.026 175.328 0.151 0.000 1.040 219 H CA -0.407 55.721 56.048 0.132 0.000 1.216 219 H CB 1.924 31.731 29.762 0.075 0.000 1.529 219 H HN 0.419 nan 8.280 nan 0.000 0.519 220 V N 4.841 124.637 119.914 -0.197 0.000 2.588 220 V HA 0.351 4.470 4.120 -0.002 0.000 0.304 220 V C -0.348 175.669 176.094 -0.129 0.000 1.042 220 V CA -0.755 61.504 62.300 -0.068 0.000 0.877 220 V CB 1.933 33.786 31.823 0.049 0.000 0.996 220 V HN 0.932 nan 8.190 nan 0.000 0.425 221 T N 3.638 118.211 114.554 0.031 0.000 2.893 221 T HA 0.270 4.619 4.350 -0.002 0.000 0.324 221 T C -0.133 174.627 174.700 0.101 0.000 1.082 221 T CA -0.300 61.852 62.100 0.086 0.000 0.983 221 T CB 0.215 69.201 68.868 0.197 0.000 1.005 221 T HN 0.575 nan 8.240 nan 0.000 0.475 222 N N 3.233 121.976 118.700 0.071 0.000 2.589 222 N HA 0.179 4.918 4.740 -0.002 0.000 0.232 222 N C 0.183 175.735 175.510 0.070 0.000 1.015 222 N CA -0.586 52.510 53.050 0.076 0.000 0.931 222 N CB 0.302 38.819 38.487 0.049 0.000 1.150 222 N HN 0.263 nan 8.380 nan 0.000 0.512 223 N N 1.610 120.358 118.700 0.080 0.000 2.295 223 N HA 0.072 4.811 4.740 -0.002 0.000 0.221 223 N C -0.420 175.131 175.510 0.068 0.000 1.129 223 N CA 0.144 53.233 53.050 0.065 0.000 0.836 223 N CB 0.500 39.022 38.487 0.059 0.000 1.040 223 N HN 0.436 nan 8.380 nan 0.000 0.494 224 T N 0.168 114.769 114.554 0.079 0.000 2.923 224 T HA 0.158 4.507 4.350 -0.002 0.000 0.281 224 T C 1.440 176.159 174.700 0.031 0.000 0.995 224 T CA -0.755 61.393 62.100 0.079 0.000 0.985 224 T CB 1.214 70.163 68.868 0.135 0.000 1.114 224 T HN 0.274 nan 8.240 nan 0.000 0.548 225 N N 0.136 118.840 118.700 0.008 0.000 2.336 225 N HA 0.002 4.741 4.740 -0.002 0.000 0.189 225 N C 0.008 175.487 175.510 -0.052 0.000 1.113 225 N CA -0.005 53.036 53.050 -0.016 0.000 0.858 225 N CB 0.467 38.944 38.487 -0.017 0.000 0.970 225 N HN 0.362 nan 8.380 nan 0.000 0.471 226 K N 0.642 120.991 120.400 -0.084 0.000 2.107 226 K HA 0.261 4.580 4.320 -0.002 0.000 0.251 226 K C -0.367 176.173 176.600 -0.101 0.000 1.012 226 K CA -0.076 56.120 56.287 -0.152 0.000 0.920 226 K CB 1.046 33.345 32.500 -0.335 0.000 1.033 226 K HN -0.090 nan 8.250 nan 0.000 0.478 227 T N 0.809 115.295 114.554 -0.112 0.000 2.829 227 T HA 0.218 4.567 4.350 -0.002 0.000 0.280 227 T C -0.534 174.111 174.700 -0.091 0.000 0.999 227 T CA -0.692 61.358 62.100 -0.083 0.000 0.983 227 T CB 1.564 70.390 68.868 -0.070 0.000 0.968 227 T HN 0.144 nan 8.240 nan 0.000 0.446 228 V N 5.330 125.191 119.914 -0.088 0.000 2.427 228 V HA 0.155 4.274 4.120 -0.002 0.000 0.268 228 V C 1.300 177.330 176.094 -0.107 0.000 1.046 228 V CA -0.175 62.067 62.300 -0.098 0.000 0.970 228 V CB 0.835 32.577 31.823 -0.134 0.000 1.001 228 V HN 0.776 nan 8.190 nan 0.000 0.476 229 K N 4.270 124.619 120.400 -0.085 0.000 2.044 229 K HA 0.067 4.386 4.320 -0.002 0.000 0.204 229 K C 0.563 177.119 176.600 -0.073 0.000 1.049 229 K CA 1.014 57.258 56.287 -0.071 0.000 0.945 229 K CB 0.113 32.581 32.500 -0.055 0.000 0.724 229 K HN 0.790 nan 8.250 nan 0.000 0.440 230 K N -0.297 120.058 120.400 -0.075 0.000 2.548 230 K HA 0.512 4.831 4.320 -0.002 0.000 0.282 230 K C -1.050 175.498 176.600 -0.087 0.000 1.006 230 K CA -0.739 55.505 56.287 -0.072 0.000 0.892 230 K CB 1.673 34.146 32.500 -0.045 0.000 1.499 230 K HN -0.167 nan 8.250 nan 0.000 0.433 231 I N 1.314 121.827 120.570 -0.095 0.000 2.466 231 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 231 I C -1.032 174.985 176.117 -0.166 0.000 1.026 231 I CA -0.959 60.262 61.300 -0.132 0.000 1.078 231 I CB 2.161 40.070 38.000 -0.151 0.000 1.249 231 I HN 0.485 nan 8.210 nan 0.000 0.429 232 K N 6.755 127.068 120.400 -0.144 0.000 2.274 232 K HA 0.659 4.978 4.320 -0.002 0.000 0.262 232 K C -1.089 175.419 176.600 -0.153 0.000 0.961 232 K CA -0.731 55.477 56.287 -0.131 0.000 0.833 232 K CB 2.473 34.933 32.500 -0.067 0.000 1.102 232 K HN 0.388 nan 8.250 nan 0.000 0.436 233 I N 2.219 122.683 120.570 -0.176 0.000 2.433 233 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 233 I C 0.092 176.177 176.117 -0.053 0.000 1.001 233 I CA -0.553 60.662 61.300 -0.141 0.000 1.119 233 I CB 1.347 39.214 38.000 -0.222 0.000 1.289 233 I HN 0.706 nan 8.210 nan 0.000 0.438 234 S N 4.721 120.416 115.700 -0.007 0.000 2.607 234 S HA 0.816 5.285 4.470 -0.002 0.000 0.273 234 S C -1.069 173.574 174.600 0.072 0.000 1.148 234 S CA -0.729 57.487 58.200 0.026 0.000 0.833 234 S CB 2.414 65.627 63.200 0.023 0.000 1.130 234 S HN 0.240 nan 8.310 nan 0.000 0.470 235 V N 1.566 121.537 119.914 0.095 0.000 2.540 235 V HA 0.649 4.768 4.120 -0.002 0.000 0.302 235 V C -0.276 175.907 176.094 0.148 0.000 1.035 235 V CA -0.606 61.806 62.300 0.187 0.000 0.873 235 V CB 1.627 33.579 31.823 0.216 0.000 0.992 235 V HN 0.883 nan 8.190 nan 0.000 0.428 236 R N 2.821 123.419 120.500 0.163 0.000 2.686 236 R HA 0.528 4.867 4.340 -0.002 0.000 0.286 236 R C -0.983 175.236 176.300 -0.134 0.000 0.969 236 R CA -0.744 55.335 56.100 -0.036 0.000 0.898 236 R CB 2.822 33.031 30.300 -0.152 0.000 1.183 236 R HN 0.743 nan 8.270 nan 0.000 0.456 237 Q N 2.236 121.815 119.800 -0.368 0.000 2.245 237 Q HA 0.330 4.669 4.340 -0.002 0.000 0.256 237 Q C -1.526 174.014 176.000 -0.767 0.000 0.942 237 Q CA -0.547 54.898 55.803 -0.597 0.000 0.896 237 Q CB 1.155 29.614 28.738 -0.465 0.000 1.272 237 Q HN 0.516 nan 8.270 nan 0.000 0.442 238 Y N 0.595 120.708 120.300 -0.312 0.000 2.350 238 Y HA 0.661 5.210 4.550 -0.002 0.000 0.338 238 Y C -0.338 175.475 175.900 -0.145 0.000 0.961 238 Y CA -0.773 57.232 58.100 -0.157 0.000 1.100 238 Y CB 2.322 40.704 38.460 -0.129 0.000 1.179 238 Y HN 0.652 nan 8.280 nan 0.000 0.454 239 A N 2.781 125.635 122.820 0.056 0.000 2.385 239 A HA 0.660 4.979 4.320 -0.002 0.000 0.290 239 A C -1.610 176.073 177.584 0.166 0.000 1.094 239 A CA -0.801 51.276 52.037 0.065 0.000 0.729 239 A CB 0.691 19.695 19.000 0.007 0.000 1.194 239 A HN 0.616 nan 8.150 nan 0.000 0.442 240 D N 2.375 122.850 120.400 0.125 0.000 2.256 240 D HA 0.428 5.067 4.640 -0.002 0.000 0.240 240 D C -0.053 176.326 176.300 0.131 0.000 1.062 240 D CA -0.135 53.941 54.000 0.127 0.000 0.832 240 D CB 1.508 42.345 40.800 0.062 0.000 1.135 240 D HN 0.307 nan 8.370 nan 0.000 0.484 241 I N 1.654 122.329 120.570 0.176 0.000 2.371 241 I HA 0.092 4.261 4.170 -0.002 0.000 0.290 241 I C 1.069 177.209 176.117 0.038 0.000 1.028 241 I CA -0.391 61.011 61.300 0.170 0.000 1.345 241 I CB 0.771 38.953 38.000 0.303 0.000 1.407 241 I HN 0.479 nan 8.210 nan 0.000 0.501 242 C N 5.969 125.230 119.300 -0.066 0.000 3.038 242 C HA 0.401 4.860 4.460 -0.002 0.000 0.279 242 C C 0.763 175.628 174.990 -0.209 0.000 1.276 242 C CA -0.281 58.663 59.018 -0.123 0.000 1.697 242 C CB -0.824 26.850 27.740 -0.111 0.000 2.032 242 C HN 0.525 nan 8.230 nan 0.000 0.636 243 L N -0.345 120.682 121.223 -0.326 0.000 2.370 243 L HA 0.534 4.874 4.340 -0.002 0.000 0.266 243 L C 0.637 177.309 176.870 -0.331 0.000 1.002 243 L CA -0.533 54.073 54.840 -0.389 0.000 0.818 243 L CB 1.550 43.204 42.059 -0.674 0.000 1.325 243 L HN 0.131 nan 8.230 nan 0.000 0.418 244 F N 1.739 121.255 119.950 -0.724 0.000 2.562 244 F HA -0.417 4.109 4.527 -0.001 0.000 0.696 244 F C 0.574 176.042 175.800 -0.552 0.000 0.486 244 F CA 2.284 59.759 58.000 -0.874 0.000 0.708 244 F CB -0.416 37.745 39.000 -1.398 0.000 1.600 244 F HN 0.681 nan 8.300 nan 0.000 0.266 245 N N 0.551 118.924 118.700 -0.546 0.000 2.841 245 N HA 0.246 4.985 4.740 -0.002 0.000 0.257 245 N C -0.912 174.509 175.510 -0.149 0.000 1.396 245 N CA 0.305 53.065 53.050 -0.483 0.000 0.823 245 N CB 0.702 38.851 38.487 -0.563 0.000 1.162 245 N HN 0.256 nan 8.380 nan 0.000 0.503 246 T N 1.795 116.258 114.554 -0.153 0.000 2.923 246 T HA 0.235 4.585 4.350 -0.002 0.000 0.304 246 T C -0.121 174.562 174.700 -0.028 0.000 1.044 246 T CA 0.608 62.666 62.100 -0.070 0.000 1.141 246 T CB 0.487 69.295 68.868 -0.101 0.000 1.023 246 T HN 0.616 nan 8.240 nan 0.000 0.533 247 A N 3.571 126.399 122.820 0.013 0.000 2.597 247 A HA 0.638 4.957 4.320 -0.002 0.000 0.292 247 A C -1.750 175.810 177.584 -0.040 0.000 1.057 247 A CA -0.970 51.036 52.037 -0.052 0.000 0.674 247 A CB 1.482 20.445 19.000 -0.061 0.000 1.278 247 A HN 0.563 nan 8.150 nan 0.000 0.416 248 Q N 0.538 120.234 119.800 -0.173 0.000 2.309 248 Q HA 0.647 4.986 4.340 -0.002 0.000 0.270 248 Q C -1.740 174.148 176.000 -0.186 0.000 1.023 248 Q CA -0.017 55.744 55.803 -0.070 0.000 0.758 248 Q CB 1.486 30.205 28.738 -0.031 0.000 1.247 248 Q HN 0.596 nan 8.270 nan 0.000 0.455 249 Y N 0.772 121.073 120.300 0.001 0.000 2.457 249 Y HA 0.735 5.284 4.550 -0.001 0.000 0.333 249 Y C -0.308 175.538 175.900 -0.090 0.000 1.119 249 Y CA -0.958 57.121 58.100 -0.036 0.000 1.143 249 Y CB 1.627 40.062 38.460 -0.041 0.000 1.230 249 Y HN 0.261 nan 8.280 nan 0.000 0.469 250 K N 1.349 121.755 120.400 0.011 0.000 2.513 250 K HA 0.628 4.947 4.320 -0.002 0.000 0.251 250 K C -1.806 174.684 176.600 -0.183 0.000 0.939 250 K CA -0.317 55.837 56.287 -0.221 0.000 0.793 250 K CB 2.012 34.392 32.500 -0.201 0.000 1.241 250 K HN 0.696 nan 8.250 nan 0.000 0.431 251 C N 3.633 122.774 119.300 -0.265 0.000 2.811 251 C HA 0.633 5.092 4.460 -0.002 0.000 0.352 251 C C -2.853 172.038 174.990 -0.165 0.000 1.098 251 C CA -1.875 57.044 59.018 -0.164 0.000 1.295 251 C CB 1.347 29.020 27.740 -0.111 0.000 1.758 251 C HN 0.603 nan 8.230 nan 0.000 0.488 252 P HA 0.214 nan 4.420 nan 0.000 0.276 252 P C 0.254 177.504 177.300 -0.083 0.000 1.230 252 P CA 0.022 63.078 63.100 -0.074 0.000 0.776 252 P CB 0.757 32.428 31.700 -0.049 0.000 0.888 253 V N 0.085 119.968 119.914 -0.051 0.000 3.346 253 V HA 0.794 4.913 4.120 -0.002 0.000 0.309 253 V C 0.097 176.122 176.094 -0.116 0.000 1.457 253 V CA -0.111 62.114 62.300 -0.124 0.000 1.069 253 V CB -0.445 31.366 31.823 -0.020 0.000 0.944 253 V HN 0.556 nan 8.190 nan 0.000 0.449 254 A N 0.550 123.365 122.820 -0.009 0.000 2.573 254 A HA 0.800 5.119 4.320 -0.002 0.000 0.299 254 A C -1.253 176.367 177.584 0.060 0.000 1.060 254 A CA -0.305 51.776 52.037 0.075 0.000 0.736 254 A CB 1.606 20.666 19.000 0.100 0.000 1.280 254 A HN 0.205 nan 8.150 nan 0.000 0.401 255 M N 1.136 120.781 119.600 0.075 0.000 2.465 255 M HA 0.506 4.985 4.480 -0.002 0.000 0.284 255 M C -1.336 174.990 176.300 0.044 0.000 1.212 255 M CA -0.152 55.174 55.300 0.043 0.000 0.910 255 M CB 2.625 35.245 32.600 0.033 0.000 1.725 255 M HN 0.995 nan 8.290 nan 0.000 0.477 256 E N 2.039 122.244 120.200 0.010 0.000 2.313 256 E HA 0.338 4.687 4.350 -0.002 0.000 0.280 256 E C -1.736 174.844 176.600 -0.034 0.000 0.898 256 E CA -0.357 56.049 56.400 0.010 0.000 0.803 256 E CB 1.680 31.400 29.700 0.033 0.000 1.286 256 E HN 0.624 nan 8.360 nan 0.000 0.401 257 E N 2.917 123.112 120.200 -0.009 0.000 2.113 257 E HA 0.598 4.947 4.350 -0.002 0.000 0.273 257 E C -0.987 175.617 176.600 0.006 0.000 0.924 257 E CA -0.870 55.516 56.400 -0.022 0.000 0.764 257 E CB 1.814 31.509 29.700 -0.009 0.000 1.104 257 E HN 0.489 nan 8.360 nan 0.000 0.406 258 A N 2.859 125.679 122.820 0.001 0.000 2.350 258 A HA 0.325 4.644 4.320 -0.002 0.000 0.324 258 A C -0.295 177.317 177.584 0.045 0.000 1.118 258 A CA -0.818 51.263 52.037 0.072 0.000 0.783 258 A CB 0.850 19.981 19.000 0.218 0.000 1.236 258 A HN 0.522 nan 8.150 nan 0.000 0.457 259 D N 1.715 122.147 120.400 0.052 0.000 2.870 259 D HA 0.115 4.754 4.640 -0.002 0.000 0.241 259 D C -0.608 175.707 176.300 0.024 0.000 1.234 259 D CA 0.413 54.427 54.000 0.024 0.000 0.844 259 D CB 0.042 40.855 40.800 0.022 0.000 1.051 259 D HN 0.384 nan 8.370 nan 0.000 0.469 260 D N 0.464 120.881 120.400 0.029 0.000 2.256 260 D HA 0.158 4.797 4.640 -0.002 0.000 0.250 260 D C 0.908 177.109 176.300 -0.166 0.000 1.093 260 D CA 0.085 54.081 54.000 -0.007 0.000 0.882 260 D CB 1.512 42.362 40.800 0.084 0.000 1.185 260 D HN 0.079 nan 8.370 nan 0.000 0.437 261 T N -2.125 112.329 114.554 -0.167 0.000 2.912 261 T HA 0.645 4.994 4.350 -0.002 0.000 0.288 261 T C -0.419 174.132 174.700 -0.249 0.000 1.030 261 T CA -0.842 61.147 62.100 -0.184 0.000 1.020 261 T CB 1.439 70.259 68.868 -0.081 0.000 1.056 261 T HN 0.030 nan 8.240 nan 0.000 0.480 262 V N 1.704 121.488 119.914 -0.217 0.000 2.409 262 V HA 0.711 4.830 4.120 -0.002 0.000 0.290 262 V C 0.621 176.675 176.094 -0.067 0.000 1.017 262 V CA -1.041 61.168 62.300 -0.152 0.000 0.841 262 V CB 0.696 32.402 31.823 -0.196 0.000 1.003 262 V HN 1.343 nan 8.190 nan 0.000 0.426 263 A N 6.824 129.630 122.820 -0.023 0.000 2.313 263 A HA 0.756 5.075 4.320 -0.002 0.000 0.261 263 A C -2.466 175.117 177.584 -0.002 0.000 1.090 263 A CA -1.472 50.557 52.037 -0.013 0.000 0.807 263 A CB -0.039 18.962 19.000 0.001 0.000 1.055 263 A HN 0.638 nan 8.150 nan 0.000 0.492 264 P HA 0.025 nan 4.420 nan 0.000 0.263 264 P C 0.201 177.511 177.300 0.018 0.000 1.175 264 P CA 1.627 64.729 63.100 0.004 0.000 0.761 264 P CB 0.265 31.963 31.700 -0.003 0.000 0.794 265 S N 0.755 116.472 115.700 0.028 0.000 3.356 265 S HA -0.100 4.369 4.470 -0.002 0.000 0.376 265 S C 0.029 174.651 174.600 0.037 0.000 0.924 265 S CA 0.439 58.659 58.200 0.035 0.000 1.316 265 S CB -2.564 60.654 63.200 0.030 0.000 0.922 265 S HN 0.764 nan 8.310 nan 0.000 0.553 266 S N -0.627 115.099 115.700 0.043 0.000 2.625 266 S HA 0.863 5.332 4.470 -0.002 0.000 0.271 266 S C -0.581 174.055 174.600 0.060 0.000 1.161 266 S CA -0.498 57.733 58.200 0.051 0.000 0.820 266 S CB 1.895 65.126 63.200 0.052 0.000 1.137 266 S HN 0.661 nan 8.310 nan 0.000 0.470 267 T N 1.637 116.233 114.554 0.069 0.000 2.912 267 T HA 0.784 5.133 4.350 -0.002 0.000 0.288 267 T C -1.520 173.241 174.700 0.101 0.000 1.030 267 T CA -0.422 61.704 62.100 0.045 0.000 1.020 267 T CB 0.986 69.887 68.868 0.055 0.000 1.056 267 T HN 0.692 nan 8.240 nan 0.000 0.480 268 F N 1.991 121.829 119.950 -0.186 0.000 2.641 268 F HA 0.607 5.134 4.527 -0.001 0.000 0.308 268 F C -1.197 174.520 175.800 -0.138 0.000 1.105 268 F CA -0.846 57.088 58.000 -0.110 0.000 0.964 268 F CB 1.071 40.036 39.000 -0.059 0.000 1.294 268 F HN 0.941 nan 8.300 nan 0.000 0.442 269 C N 3.743 122.521 119.300 -0.870 0.000 3.239 269 C HA 0.946 5.405 4.460 -0.002 0.000 0.317 269 C C -1.382 173.121 174.990 -0.812 0.000 1.310 269 C CA -0.919 57.808 59.018 -0.485 0.000 1.371 269 C CB 1.372 29.137 27.740 0.042 0.000 1.714 269 C HN 1.278 nan 8.230 nan 0.000 0.473 270 K N 1.243 121.400 120.400 -0.405 0.000 2.639 270 K HA 0.623 4.942 4.320 -0.002 0.000 0.279 270 K C -2.166 174.262 176.600 -0.287 0.000 0.976 270 K CA -0.504 55.526 56.287 -0.429 0.000 0.861 270 K CB 2.061 34.232 32.500 -0.549 0.000 1.436 270 K HN 0.777 nan 8.250 nan 0.000 0.400 271 V N 3.847 123.571 119.914 -0.316 0.000 2.398 271 V HA 0.436 4.555 4.120 -0.002 0.000 0.286 271 V C -1.186 174.740 176.094 -0.281 0.000 1.026 271 V CA -0.394 61.802 62.300 -0.174 0.000 0.868 271 V CB 0.832 32.598 31.823 -0.096 0.000 0.982 271 V HN 0.578 nan 8.190 nan 0.000 0.443 272 Y N 2.094 122.409 120.300 0.025 0.000 2.387 272 Y HA 0.607 5.156 4.550 -0.001 0.000 0.336 272 Y C 0.664 176.564 175.900 -0.000 0.000 1.067 272 Y CA -0.613 57.501 58.100 0.024 0.000 1.114 272 Y CB 2.139 40.622 38.460 0.038 0.000 1.208 272 Y HN 0.500 nan 8.280 nan 0.000 0.458 273 T N 5.399 120.036 114.554 0.138 0.000 2.812 273 T HA 0.694 5.043 4.350 -0.002 0.000 0.282 273 T C -1.258 173.472 174.700 0.050 0.000 0.990 273 T CA -0.682 61.453 62.100 0.057 0.000 0.960 273 T CB 0.549 69.434 68.868 0.028 0.000 0.948 273 T HN 0.388 nan 8.240 nan 0.000 0.438 274 L N 0.476 121.702 121.223 0.005 0.000 2.415 274 L HA 0.929 5.268 4.340 -0.002 0.000 0.256 274 L C -0.416 176.439 176.870 -0.024 0.000 1.010 274 L CA -0.936 53.912 54.840 0.014 0.000 0.826 274 L CB 1.073 43.151 42.059 0.030 0.000 1.405 274 L HN 0.404 nan 8.230 nan 0.000 0.410 275 T N 0.616 115.192 114.554 0.037 0.000 2.847 275 T HA 0.603 4.953 4.350 -0.002 0.000 0.291 275 T C -2.755 172.031 174.700 0.143 0.000 0.998 275 T CA -0.950 61.177 62.100 0.045 0.000 0.967 275 T CB 1.560 70.466 68.868 0.063 0.000 0.954 275 T HN 0.455 nan 8.240 nan 0.000 0.441 276 P HA 0.319 nan 4.420 nan 0.000 0.264 276 P C -0.892 176.520 177.300 0.188 0.000 1.193 276 P CA -0.206 62.955 63.100 0.102 0.000 0.763 276 P CB 0.024 31.756 31.700 0.054 0.000 0.810 277 F N 2.146 122.121 119.950 0.041 0.000 2.619 277 F HA 0.589 5.115 4.527 -0.002 0.000 0.308 277 F C -1.899 173.920 175.800 0.031 0.000 1.097 277 F CA -1.859 56.161 58.000 0.032 0.000 0.953 277 F CB 0.902 39.914 39.000 0.021 0.000 1.287 277 F HN 0.067 nan 8.300 nan 0.000 0.446 278 L N 4.165 125.433 121.223 0.075 0.000 2.281 278 L HA 0.773 5.112 4.340 -0.002 0.000 0.285 278 L C 0.208 177.181 176.870 0.172 0.000 1.074 278 L CA -0.414 54.408 54.840 -0.030 0.000 0.817 278 L CB 0.434 42.500 42.059 0.012 0.000 1.168 278 L HN 0.968 nan 8.230 nan 0.000 0.434 279 A N 4.337 127.174 122.820 0.027 0.000 2.566 279 A HA 0.034 4.353 4.320 -0.002 0.000 0.245 279 A C 1.228 178.933 177.584 0.200 0.000 1.056 279 A CA 0.106 52.330 52.037 0.310 0.000 0.757 279 A CB -0.301 18.784 19.000 0.142 0.000 0.979 279 A HN 0.912 nan 8.150 nan 0.000 0.508 280 N N 1.533 120.357 118.700 0.206 0.000 2.184 280 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 280 N C 0.672 176.226 175.510 0.073 0.000 1.011 280 N CA 1.352 54.465 53.050 0.105 0.000 0.867 280 N CB -0.275 38.253 38.487 0.068 0.000 0.993 280 N HN 0.886 nan 8.380 nan 0.000 0.433 281 N N 1.362 120.109 118.700 0.078 0.000 2.406 281 N HA 0.028 4.767 4.740 -0.002 0.000 0.251 281 N C -0.695 174.836 175.510 0.034 0.000 1.069 281 N CA -0.446 52.633 53.050 0.048 0.000 0.947 281 N CB 0.460 38.976 38.487 0.048 0.000 1.111 281 N HN -0.113 nan 8.380 nan 0.000 0.497 282 R N 3.298 123.808 120.500 0.017 0.000 2.429 282 R HA 0.054 4.393 4.340 -0.002 0.000 0.302 282 R C -0.083 176.209 176.300 -0.013 0.000 1.268 282 R CA -0.134 55.965 56.100 -0.002 0.000 1.090 282 R CB -0.023 30.270 30.300 -0.012 0.000 1.102 282 R HN 0.680 nan 8.270 nan 0.000 0.522 283 E N 2.170 122.361 120.200 -0.016 0.000 2.214 283 E HA 0.213 4.562 4.350 -0.002 0.000 0.274 283 E C -0.796 175.783 176.600 -0.034 0.000 0.977 283 E CA -0.787 55.601 56.400 -0.020 0.000 0.827 283 E CB 1.587 31.280 29.700 -0.012 0.000 1.130 283 E HN 0.098 nan 8.360 nan 0.000 0.394 284 K N 3.006 123.385 120.400 -0.034 0.000 2.228 284 K HA 0.202 4.521 4.320 -0.002 0.000 0.284 284 K C -0.118 176.458 176.600 -0.040 0.000 1.088 284 K CA 0.059 56.318 56.287 -0.046 0.000 0.941 284 K CB 0.274 32.749 32.500 -0.042 0.000 1.158 284 K HN 0.287 nan 8.250 nan 0.000 0.438 285 R N 0.462 120.929 120.500 -0.055 0.000 2.803 285 R HA 0.254 4.593 4.340 -0.002 0.000 0.276 285 R C 0.609 176.859 176.300 -0.082 0.000 0.978 285 R CA -0.991 55.082 56.100 -0.045 0.000 0.939 285 R CB 1.316 31.585 30.300 -0.051 0.000 1.179 285 R HN 0.562 nan 8.270 nan 0.000 0.472 286 G N 2.027 110.797 108.800 -0.050 0.000 3.084 286 G HA2 0.113 4.072 3.960 -0.002 0.000 0.254 286 G HA3 0.113 4.072 3.960 -0.002 0.000 0.254 286 G C -0.503 174.247 174.900 -0.249 0.000 0.834 286 G CA 0.103 45.069 45.100 -0.223 0.000 1.999 286 G HN 0.181 nan 8.290 nan 0.000 0.611 287 L N 1.567 122.673 121.223 -0.195 0.000 2.295 287 L HA 0.723 5.062 4.340 -0.002 0.000 0.285 287 L C 0.442 177.225 176.870 -0.144 0.000 1.035 287 L CA -0.828 53.925 54.840 -0.145 0.000 0.806 287 L CB 1.496 43.494 42.059 -0.102 0.000 1.214 287 L HN 0.201 nan 8.230 nan 0.000 0.426 288 A N 6.391 129.145 122.820 -0.111 0.000 2.366 288 A HA 0.660 4.979 4.320 -0.002 0.000 0.272 288 A C -0.642 176.938 177.584 -0.006 0.000 1.135 288 A CA -0.281 51.718 52.037 -0.063 0.000 0.804 288 A CB -0.030 18.949 19.000 -0.034 0.000 1.064 288 A HN 0.740 nan 8.150 nan 0.000 0.499 289 L N 1.037 122.258 121.223 -0.003 0.000 2.256 289 L HA 0.456 4.795 4.340 -0.002 0.000 0.261 289 L C 0.357 177.253 176.870 0.044 0.000 1.022 289 L CA -0.870 53.979 54.840 0.015 0.000 0.828 289 L CB 1.812 43.860 42.059 -0.018 0.000 1.374 289 L HN 0.829 nan 8.230 nan 0.000 0.436 290 D N -1.217 119.213 120.400 0.050 0.000 2.349 290 D HA 0.279 4.918 4.640 -0.002 0.000 0.214 290 D C 0.325 176.669 176.300 0.073 0.000 1.063 290 D CA 0.049 54.099 54.000 0.083 0.000 0.847 290 D CB 0.807 41.674 40.800 0.112 0.000 0.933 290 D HN 0.576 nan 8.370 nan 0.000 0.513 291 G N -0.771 108.057 108.800 0.047 0.000 2.606 291 G HA2 0.348 4.307 3.960 -0.002 0.000 0.300 291 G HA3 0.348 4.307 3.960 -0.002 0.000 0.300 291 G C -1.323 173.571 174.900 -0.011 0.000 1.360 291 G CA -1.145 43.989 45.100 0.056 0.000 0.783 291 G HN -0.001 nan 8.290 nan 0.000 0.484 292 K N 0.745 121.100 120.400 -0.076 0.000 2.382 292 K HA 0.172 4.491 4.320 -0.002 0.000 0.275 292 K C 1.759 178.247 176.600 -0.186 0.000 1.009 292 K CA -0.205 55.949 56.287 -0.222 0.000 0.970 292 K CB 1.296 33.485 32.500 -0.518 0.000 0.934 292 K HN 0.466 nan 8.250 nan 0.000 0.479 293 L N 1.139 122.278 121.223 -0.140 0.000 2.191 293 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 293 L C 2.261 179.079 176.870 -0.087 0.000 1.103 293 L CA 1.179 55.966 54.840 -0.088 0.000 0.769 293 L CB -0.589 41.426 42.059 -0.073 0.000 0.908 293 L HN 0.645 nan 8.230 nan 0.000 0.438 294 K N 0.349 120.655 120.400 -0.157 0.000 2.097 294 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 294 K C 0.325 176.915 176.600 -0.016 0.000 1.049 294 K CA 0.820 57.038 56.287 -0.116 0.000 0.933 294 K CB -0.181 32.216 32.500 -0.172 0.000 0.717 294 K HN 0.393 nan 8.250 nan 0.000 0.442 295 H N 1.754 120.816 119.070 -0.014 0.000 2.732 295 H HA 0.041 4.596 4.556 -0.001 0.000 0.351 295 H C 1.214 176.533 175.328 -0.014 0.000 1.090 295 H CA 0.072 56.109 56.048 -0.018 0.000 1.431 295 H CB 1.226 30.971 29.762 -0.029 0.000 1.447 295 H HN 0.211 nan 8.280 nan 0.000 0.582 296 E N 1.446 121.717 120.200 0.118 0.000 2.051 296 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 296 E C 1.080 177.708 176.600 0.047 0.000 0.991 296 E CA 1.396 57.832 56.400 0.060 0.000 0.799 296 E CB 0.095 29.816 29.700 0.035 0.000 0.748 296 E HN 0.690 nan 8.360 nan 0.000 0.449 297 D N 0.784 121.206 120.400 0.036 0.000 2.392 297 D HA -0.067 4.572 4.640 -0.002 0.000 0.228 297 D C 0.286 176.609 176.300 0.040 0.000 1.003 297 D CA 0.332 54.348 54.000 0.027 0.000 0.917 297 D CB -0.576 40.221 40.800 -0.005 0.000 0.890 297 D HN -0.164 nan 8.370 nan 0.000 0.532 298 T N 1.669 116.255 114.554 0.053 0.000 2.888 298 T HA 0.134 4.483 4.350 -0.002 0.000 0.301 298 T C 0.338 175.027 174.700 -0.019 0.000 1.001 298 T CA -0.203 61.917 62.100 0.034 0.000 1.147 298 T CB 0.688 69.578 68.868 0.037 0.000 0.931 298 T HN 0.143 nan 8.240 nan 0.000 0.541 299 N N 1.664 120.316 118.700 -0.079 0.000 2.619 299 N HA 0.457 5.196 4.740 -0.002 0.000 0.294 299 N C -0.355 175.056 175.510 -0.166 0.000 1.279 299 N CA -0.789 52.126 53.050 -0.225 0.000 0.867 299 N CB 1.160 39.242 38.487 -0.675 0.000 1.329 299 N HN 0.384 nan 8.380 nan 0.000 0.557 300 L N 1.323 122.447 121.223 -0.164 0.000 2.456 300 L HA 0.204 4.544 4.340 -0.002 0.000 0.272 300 L C 1.076 178.020 176.870 0.124 0.000 1.189 300 L CA -0.421 54.439 54.840 0.034 0.000 0.846 300 L CB 0.333 42.476 42.059 0.140 0.000 1.111 300 L HN 0.569 nan 8.230 nan 0.000 0.475 301 A N 2.663 125.602 122.820 0.198 0.000 2.507 301 A HA 0.256 4.575 4.320 -0.002 0.000 0.235 301 A C 0.506 178.332 177.584 0.404 0.000 1.070 301 A CA -0.082 52.102 52.037 0.244 0.000 0.768 301 A CB 0.084 19.188 19.000 0.172 0.000 1.011 301 A HN 0.794 nan 8.150 nan 0.000 0.502 302 S N 1.519 117.438 115.700 0.365 0.000 2.652 302 S HA 0.499 4.968 4.470 -0.002 0.000 0.270 302 S C 0.291 175.069 174.600 0.296 0.000 1.243 302 S CA -0.344 58.057 58.200 0.334 0.000 0.999 302 S CB 0.763 64.118 63.200 0.258 0.000 0.973 302 S HN 0.761 nan 8.310 nan 0.000 0.544 303 S N 1.607 117.463 115.700 0.259 0.000 2.560 303 S HA 0.190 4.659 4.470 -0.002 0.000 0.284 303 S C 0.264 174.935 174.600 0.119 0.000 1.327 303 S CA -0.354 57.965 58.200 0.197 0.000 1.055 303 S CB 0.075 63.357 63.200 0.136 0.000 0.868 303 S HN 0.765 nan 8.310 nan 0.000 0.506 304 T N 4.143 118.749 114.554 0.087 0.000 2.814 304 T HA 0.230 4.580 4.350 -0.002 0.000 0.297 304 T C 0.178 174.908 174.700 0.051 0.000 0.956 304 T CA -0.221 61.922 62.100 0.071 0.000 1.123 304 T CB -0.059 68.844 68.868 0.057 0.000 0.902 304 T HN 0.344 nan 8.240 nan 0.000 0.528 305 L N 4.625 125.878 121.223 0.050 0.000 2.278 305 L HA 0.374 4.713 4.340 -0.002 0.000 0.287 305 L C -0.107 176.782 176.870 0.032 0.000 1.072 305 L CA -0.510 54.352 54.840 0.035 0.000 0.819 305 L CB 0.466 42.545 42.059 0.034 0.000 1.176 305 L HN 0.437 nan 8.230 nan 0.000 0.435 306 L N 5.306 126.543 121.223 0.023 0.000 2.272 306 L HA 0.393 4.732 4.340 -0.002 0.000 0.284 306 L C 0.401 177.281 176.870 0.017 0.000 1.045 306 L CA -0.389 54.462 54.840 0.019 0.000 0.842 306 L CB 0.655 42.720 42.059 0.010 0.000 1.224 306 L HN 0.568 nan 8.230 nan 0.000 0.430 307 R N 1.485 121.998 120.500 0.021 0.000 2.694 307 R HA 0.138 4.477 4.340 -0.002 0.000 0.268 307 R C -0.177 176.132 176.300 0.015 0.000 1.061 307 R CA -0.774 55.338 56.100 0.020 0.000 1.133 307 R CB 0.534 30.848 30.300 0.025 0.000 1.020 307 R HN 0.386 nan 8.270 nan 0.000 0.475 308 E N 0.658 120.866 120.200 0.014 0.000 2.480 308 E HA 0.051 4.400 4.350 -0.002 0.000 0.258 308 E C 1.050 177.657 176.600 0.011 0.000 0.984 308 E CA 1.288 57.694 56.400 0.010 0.000 0.930 308 E CB 0.237 29.943 29.700 0.010 0.000 0.936 308 E HN 0.781 nan 8.360 nan 0.000 0.466 309 G N 1.974 110.779 108.800 0.008 0.000 2.180 309 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.263 309 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.263 309 G C 0.502 175.408 174.900 0.010 0.000 0.989 309 G CA 0.235 45.340 45.100 0.008 0.000 0.692 309 G HN 0.828 nan 8.290 nan 0.000 0.526 310 A N -0.266 122.562 122.820 0.013 0.000 2.407 310 A HA 0.545 4.864 4.320 -0.002 0.000 0.248 310 A C 0.744 178.335 177.584 0.013 0.000 1.082 310 A CA 0.109 52.156 52.037 0.017 0.000 0.785 310 A CB 0.314 19.327 19.000 0.021 0.000 1.020 310 A HN 0.550 nan 8.150 nan 0.000 0.489 311 N N 0.863 119.572 118.700 0.015 0.000 2.438 311 N HA -0.017 4.722 4.740 -0.002 0.000 0.267 311 N C 1.015 176.529 175.510 0.007 0.000 1.222 311 N CA 0.223 53.279 53.050 0.010 0.000 0.930 311 N CB 0.452 38.947 38.487 0.014 0.000 1.083 311 N HN 0.747 nan 8.380 nan 0.000 0.476 312 R N 3.390 123.889 120.500 -0.001 0.000 2.090 312 R HA -0.029 4.310 4.340 -0.002 0.000 0.228 312 R C 1.405 177.694 176.300 -0.019 0.000 1.110 312 R CA 1.040 57.137 56.100 -0.006 0.000 0.973 312 R CB 0.140 30.433 30.300 -0.011 0.000 0.869 312 R HN 0.656 nan 8.270 nan 0.000 0.440 313 E N 0.707 120.890 120.200 -0.029 0.000 2.038 313 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 313 E C 1.804 178.364 176.600 -0.067 0.000 1.000 313 E CA 1.701 58.067 56.400 -0.057 0.000 0.803 313 E CB -0.216 29.455 29.700 -0.048 0.000 0.750 313 E HN 0.535 nan 8.360 nan 0.000 0.448 314 I N -1.031 119.523 120.570 -0.026 0.000 3.369 314 I HA -0.102 4.067 4.170 -0.002 0.000 0.288 314 I C 1.434 177.557 176.117 0.010 0.000 1.321 314 I CA 0.666 61.962 61.300 -0.006 0.000 1.358 314 I CB -0.157 37.857 38.000 0.023 0.000 1.038 314 I HN 0.032 nan 8.210 nan 0.000 0.516 315 L N 1.028 122.252 121.223 0.002 0.000 2.529 315 L HA 0.330 4.669 4.340 -0.002 0.000 0.223 315 L C 2.052 178.946 176.870 0.040 0.000 1.113 315 L CA 0.732 55.596 54.840 0.040 0.000 0.861 315 L CB -0.267 41.817 42.059 0.041 0.000 1.012 315 L HN 0.600 nan 8.230 nan 0.000 0.461 316 G N 1.331 110.089 108.800 -0.071 0.000 3.548 316 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.224 316 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.224 316 G C 0.405 175.275 174.900 -0.050 0.000 1.351 316 G CA 0.389 45.359 45.100 -0.218 0.000 0.905 316 G HN 0.229 nan 8.290 nan 0.000 0.561 317 I N 2.032 122.665 120.570 0.104 0.000 2.468 317 I HA 0.389 4.558 4.170 -0.002 0.000 0.285 317 I C -0.525 175.643 176.117 0.085 0.000 1.039 317 I CA -0.957 60.419 61.300 0.126 0.000 1.074 317 I CB 1.769 39.879 38.000 0.183 0.000 1.228 317 I HN 0.010 nan 8.210 nan 0.000 0.436 318 I N 7.162 127.768 120.570 0.060 0.000 2.342 318 I HA 0.350 4.519 4.170 -0.002 0.000 0.291 318 I C 0.083 176.220 176.117 0.033 0.000 1.010 318 I CA -0.566 60.759 61.300 0.042 0.000 1.308 318 I CB 1.368 39.383 38.000 0.024 0.000 1.400 318 I HN 0.136 nan 8.210 nan 0.000 0.488 319 V N 6.016 125.944 119.914 0.024 0.000 2.540 319 V HA 0.684 4.803 4.120 -0.002 0.000 0.302 319 V C 0.052 176.109 176.094 -0.062 0.000 1.035 319 V CA -0.410 61.871 62.300 -0.030 0.000 0.873 319 V CB 1.935 33.763 31.823 0.008 0.000 0.992 319 V HN 0.952 nan 8.190 nan 0.000 0.428 320 S N 3.553 119.147 115.700 -0.177 0.000 2.607 320 S HA 0.862 5.331 4.470 -0.002 0.000 0.273 320 S C -1.634 172.749 174.600 -0.361 0.000 1.148 320 S CA -0.797 57.313 58.200 -0.150 0.000 0.833 320 S CB 1.884 65.041 63.200 -0.072 0.000 1.130 320 S HN 0.425 nan 8.310 nan 0.000 0.470 321 Y N -0.073 120.109 120.300 -0.197 0.000 2.576 321 Y HA 0.750 5.299 4.550 -0.001 0.000 0.346 321 Y C 0.018 175.733 175.900 -0.308 0.000 1.018 321 Y CA -0.801 57.111 58.100 -0.313 0.000 1.050 321 Y CB 2.311 40.254 38.460 -0.863 0.000 1.280 321 Y HN 0.689 nan 8.280 nan 0.000 0.474 322 K N 1.042 121.533 120.400 0.152 0.000 2.542 322 K HA 0.605 4.924 4.320 -0.002 0.000 0.259 322 K C -1.829 174.990 176.600 0.365 0.000 0.932 322 K CA -0.891 55.535 56.287 0.231 0.000 0.820 322 K CB 3.056 35.672 32.500 0.194 0.000 1.345 322 K HN 0.321 nan 8.250 nan 0.000 0.432 323 V N 2.378 122.509 119.914 0.362 0.000 2.539 323 V HA 0.360 4.479 4.120 -0.002 0.000 0.292 323 V C -0.277 175.909 176.094 0.154 0.000 1.045 323 V CA -0.481 61.966 62.300 0.245 0.000 0.945 323 V CB 1.528 33.447 31.823 0.160 0.000 0.993 323 V HN 0.645 nan 8.190 nan 0.000 0.464 324 K N 3.385 123.850 120.400 0.107 0.000 2.324 324 K HA 0.742 5.061 4.320 -0.002 0.000 0.253 324 K C -1.823 174.794 176.600 0.029 0.000 0.932 324 K CA -0.529 55.801 56.287 0.071 0.000 0.799 324 K CB 2.137 34.681 32.500 0.074 0.000 1.154 324 K HN 0.441 nan 8.250 nan 0.000 0.425 325 V N 4.433 124.357 119.914 0.017 0.000 2.448 325 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 325 V C -0.638 175.446 176.094 -0.017 0.000 1.025 325 V CA -0.734 61.557 62.300 -0.015 0.000 0.859 325 V CB 1.536 33.361 31.823 0.004 0.000 0.988 325 V HN 0.718 nan 8.190 nan 0.000 0.431 326 K N 5.388 125.764 120.400 -0.039 0.000 2.443 326 K HA 0.631 4.950 4.320 -0.002 0.000 0.252 326 K C -1.610 174.967 176.600 -0.038 0.000 0.933 326 K CA -0.662 55.609 56.287 -0.027 0.000 0.792 326 K CB 1.832 34.321 32.500 -0.018 0.000 1.185 326 K HN 0.595 nan 8.250 nan 0.000 0.425 327 L N 3.901 125.113 121.223 -0.018 0.000 2.295 327 L HA 0.445 4.784 4.340 -0.002 0.000 0.285 327 L C -0.307 176.561 176.870 -0.003 0.000 1.035 327 L CA -1.249 53.577 54.840 -0.023 0.000 0.806 327 L CB 1.748 43.803 42.059 -0.005 0.000 1.214 327 L HN 0.240 nan 8.230 nan 0.000 0.426 328 V N 4.475 124.375 119.914 -0.023 0.000 2.350 328 V HA 0.307 4.426 4.120 -0.002 0.000 0.276 328 V C 0.263 176.342 176.094 -0.026 0.000 1.028 328 V CA -0.498 61.793 62.300 -0.015 0.000 0.860 328 V CB 1.842 33.649 31.823 -0.027 0.000 0.990 328 V HN 0.438 nan 8.190 nan 0.000 0.453 329 V N 4.669 124.575 119.914 -0.014 0.000 2.617 329 V HA 0.423 4.542 4.120 -0.002 0.000 0.298 329 V C 0.785 176.813 176.094 -0.110 0.000 1.048 329 V CA -0.365 61.893 62.300 -0.069 0.000 0.964 329 V CB 2.131 33.907 31.823 -0.079 0.000 1.004 329 V HN 1.045 nan 8.190 nan 0.000 0.466 338 L N 0.149 121.370 121.223 -0.004 0.000 2.361 338 L HA 0.852 5.191 4.340 -0.002 0.000 0.161 338 L C 2.002 178.870 176.870 -0.004 0.000 0.893 338 L CA 0.819 55.660 54.840 0.001 0.000 1.513 338 L CB -1.245 40.822 42.059 0.013 0.000 1.826 338 L HN 2.154 nan 8.230 nan 0.000 0.453 339 A N -0.772 122.050 122.820 0.004 0.000 2.371 339 A HA 0.510 4.829 4.320 -0.002 0.000 0.257 339 A C 0.832 178.418 177.584 0.004 0.000 1.089 339 A CA 0.301 52.339 52.037 0.002 0.000 0.794 339 A CB -0.466 18.538 19.000 0.007 0.000 1.029 339 A HN 1.199 nan 8.150 nan 0.000 0.488 340 S N 1.505 117.201 115.700 -0.006 0.000 2.626 340 S HA 0.125 4.594 4.470 -0.002 0.000 0.303 340 S C 0.747 175.362 174.600 0.025 0.000 1.256 340 S CA 0.103 58.297 58.200 -0.010 0.000 1.069 340 S CB -0.089 63.101 63.200 -0.016 0.000 0.807 340 S HN 0.739 nan 8.310 nan 0.000 0.500 341 S N 2.656 118.388 115.700 0.052 0.000 2.632 341 S HA 0.419 4.888 4.470 -0.002 0.000 0.271 341 S C -0.482 174.203 174.600 0.142 0.000 1.260 341 S CA -0.882 57.411 58.200 0.155 0.000 1.010 341 S CB 0.713 64.146 63.200 0.389 0.000 0.965 341 S HN 0.616 nan 8.310 nan 0.000 0.534 342 D N 0.845 121.322 120.400 0.128 0.000 2.757 342 D HA 0.493 5.132 4.640 -0.002 0.000 0.249 342 D C -1.191 175.149 176.300 0.067 0.000 1.168 342 D CA -0.273 53.776 54.000 0.083 0.000 0.870 342 D CB 1.731 42.557 40.800 0.043 0.000 1.411 342 D HN 0.185 nan 8.370 nan 0.000 0.525 343 V N 1.498 121.449 119.914 0.062 0.000 2.384 343 V HA 0.897 5.016 4.120 -0.002 0.000 0.287 343 V C 0.010 176.111 176.094 0.010 0.000 1.020 343 V CA -0.498 61.817 62.300 0.025 0.000 0.850 343 V CB 1.161 33.008 31.823 0.039 0.000 0.987 343 V HN 0.728 nan 8.190 nan 0.000 0.436 344 A N 4.285 127.105 122.820 0.000 0.000 2.566 344 A HA 0.976 5.295 4.320 -0.002 0.000 0.292 344 A C -1.438 176.146 177.584 -0.000 0.000 1.112 344 A CA -0.688 51.349 52.037 0.001 0.000 0.707 344 A CB 2.359 21.364 19.000 0.008 0.000 1.302 344 A HN 0.713 nan 8.150 nan 0.000 0.409 345 V N 0.186 120.104 119.914 0.007 0.000 3.012 345 V HA 0.537 4.656 4.120 -0.002 0.000 0.307 345 V C -1.071 175.040 176.094 0.028 0.000 1.166 345 V CA -0.449 61.858 62.300 0.011 0.000 0.974 345 V CB 2.249 34.074 31.823 0.004 0.000 1.040 345 V HN 1.023 nan 8.190 nan 0.000 0.428 346 E N 3.717 123.936 120.200 0.033 0.000 2.256 346 E HA 0.718 5.067 4.350 -0.002 0.000 0.267 346 E C -1.718 174.920 176.600 0.063 0.000 0.892 346 E CA -0.753 55.678 56.400 0.052 0.000 0.775 346 E CB 2.742 32.464 29.700 0.037 0.000 1.207 346 E HN 0.429 nan 8.360 nan 0.000 0.420 347 L N 3.129 124.414 121.223 0.103 0.000 2.441 347 L HA 0.427 4.766 4.340 -0.002 0.000 0.270 347 L C -2.581 174.403 176.870 0.190 0.000 0.973 347 L CA -1.941 52.976 54.840 0.128 0.000 0.842 347 L CB 1.847 43.990 42.059 0.139 0.000 1.239 347 L HN 0.270 nan 8.230 nan 0.000 0.406 348 P HA 0.470 nan 4.420 nan 0.000 0.276 348 P C -1.228 176.228 177.300 0.260 0.000 1.244 348 P CA -0.288 62.885 63.100 0.120 0.000 0.801 348 P CB 0.760 32.482 31.700 0.037 0.000 1.006 349 F N -2.490 117.533 119.950 0.122 0.000 2.741 349 F HA 0.746 5.272 4.527 -0.002 0.000 0.313 349 F C -1.157 174.722 175.800 0.131 0.000 1.153 349 F CA -1.029 57.054 58.000 0.138 0.000 0.931 349 F CB 1.005 40.126 39.000 0.202 0.000 1.335 349 F HN 0.299 nan 8.300 nan 0.000 0.460 350 T N 1.197 115.921 114.554 0.284 0.000 2.829 350 T HA 0.685 5.034 4.350 -0.002 0.000 0.280 350 T C -1.719 173.081 174.700 0.166 0.000 0.999 350 T CA -0.611 61.544 62.100 0.092 0.000 0.983 350 T CB 1.485 70.372 68.868 0.031 0.000 0.968 350 T HN 0.955 nan 8.240 nan 0.000 0.446 351 L N 5.116 126.353 121.223 0.025 0.000 2.296 351 L HA 0.717 5.056 4.340 -0.002 0.000 0.286 351 L C -0.727 176.076 176.870 -0.113 0.000 1.023 351 L CA -0.512 54.291 54.840 -0.061 0.000 0.812 351 L CB 1.165 43.038 42.059 -0.311 0.000 1.223 351 L HN 0.776 nan 8.230 nan 0.000 0.421 352 M N 3.011 122.469 119.600 -0.236 0.000 2.755 352 M HA 0.371 4.850 4.480 -0.002 0.000 0.298 352 M C -0.705 175.502 176.300 -0.155 0.000 1.251 352 M CA -0.687 54.545 55.300 -0.114 0.000 0.817 352 M CB 1.747 34.316 32.600 -0.051 0.000 1.760 352 M HN 0.566 nan 8.290 nan 0.000 0.473 353 H N 1.434 120.529 119.070 0.042 0.000 2.548 353 H HA 0.353 4.908 4.556 -0.002 0.000 0.331 353 H C -2.446 173.083 175.328 0.335 0.000 1.093 353 H CA -1.076 55.065 56.048 0.155 0.000 1.367 353 H CB 1.386 31.293 29.762 0.241 0.000 1.455 353 H HN 0.134 nan 8.280 nan 0.000 0.519 354 P HA -0.055 nan 4.420 nan 0.000 0.270 354 P C -0.440 176.848 177.300 -0.020 0.000 1.221 354 P CA 0.169 63.230 63.100 -0.066 0.000 0.788 354 P CB 0.714 32.325 31.700 -0.148 0.000 0.904 355 K N 2.218 122.430 120.400 -0.314 0.000 2.326 355 K HA 0.184 4.503 4.320 -0.002 0.000 0.275 355 K C -1.766 174.691 176.600 -0.238 0.000 1.018 355 K CA -1.196 54.750 56.287 -0.569 0.000 0.962 355 K CB -0.609 31.539 32.500 -0.586 0.000 0.953 355 K HN 0.306 nan 8.250 nan 0.000 0.475 386 I N 1.651 122.157 120.570 -0.106 0.000 2.622 386 I HA 0.368 4.537 4.170 -0.002 0.000 0.283 386 I C -0.744 175.248 176.117 -0.208 0.000 1.202 386 I CA -1.045 60.191 61.300 -0.107 0.000 1.075 386 I CB 1.463 39.404 38.000 -0.098 0.000 1.274 386 I HN 0.065 nan 8.210 nan 0.000 0.450 387 V N 6.238 126.088 119.914 -0.106 0.000 2.435 387 V HA 0.497 4.616 4.120 -0.002 0.000 0.290 387 V C 0.037 176.187 176.094 0.092 0.000 1.030 387 V CA -0.563 61.674 62.300 -0.105 0.000 0.881 387 V CB 1.807 33.589 31.823 -0.069 0.000 0.983 387 V HN 0.354 nan 8.190 nan 0.000 0.445 388 F N 2.977 122.900 119.950 -0.046 0.000 2.394 388 F HA 0.597 5.123 4.527 -0.002 0.000 0.340 388 F C 0.629 176.387 175.800 -0.070 0.000 1.105 388 F CA -0.566 57.411 58.000 -0.040 0.000 1.124 388 F CB 1.454 40.483 39.000 0.048 0.000 1.145 388 F HN 0.432 nan 8.300 nan 0.000 0.505 389 E N 1.697 121.937 120.200 0.066 0.000 2.390 389 E HA 0.166 4.515 4.350 -0.002 0.000 0.277 389 E C -1.348 175.306 176.600 0.090 0.000 0.939 389 E CA -0.792 55.623 56.400 0.025 0.000 0.769 389 E CB 2.225 31.885 29.700 -0.067 0.000 1.251 389 E HN 0.506 nan 8.360 nan 0.000 0.450 390 D N 0.898 121.374 120.400 0.128 0.000 2.419 390 D HA -0.025 4.614 4.640 -0.002 0.000 0.236 390 D C 0.696 177.183 176.300 0.312 0.000 1.165 390 D CA 0.325 54.425 54.000 0.166 0.000 0.882 390 D CB 0.708 41.575 40.800 0.111 0.000 1.201 390 D HN 0.344 nan 8.370 nan 0.000 0.443 391 F N 1.529 121.565 119.950 0.143 0.000 2.179 391 F HA 0.128 4.654 4.527 -0.002 0.000 0.292 391 F C 1.270 177.066 175.800 -0.007 0.000 1.089 391 F CA 0.357 58.424 58.000 0.111 0.000 1.295 391 F CB -0.179 38.850 39.000 0.048 0.000 1.041 391 F HN 0.374 nan 8.300 nan 0.000 0.487 392 A N 3.688 126.605 122.820 0.161 0.000 2.519 392 A HA 0.013 4.332 4.320 -0.002 0.000 0.275 392 A C 0.567 178.069 177.584 -0.135 0.000 1.082 392 A CA 0.037 52.089 52.037 0.025 0.000 0.841 392 A CB -0.996 18.047 19.000 0.072 0.000 0.984 392 A HN 0.590 nan 8.150 nan 0.000 0.531 393 R N 0.000 120.294 120.500 -0.343 0.000 2.786 393 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 393 R CA 0.000 55.871 56.100 -0.382 0.000 0.921 393 R CB 0.000 29.964 30.300 -0.560 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535