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 3f3g_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQPFDSGHDD LVHDVVYDFY GRHVATCSSD QHIKVFKLDK DTSNWELSDS DATA SEQUENCE WRAHDSSIVA IDWASPEYGR IIASASYDKT VKLWEEDPDQ EECSGRRWNK DATA SEQUENCE LCTLNDSKGS LYSVKFAPAH LGLKLACLGN DGILRLYDAL EPSDLRSWTL DATA SEQUENCE TSEMKVLSIP XXXXXXSDFC LSWCPSRFSP EKLAVSALEQ AIIYQRGKDG DATA SEQUENCE KLHVAAKLPG HKSLIRSISW APSIGRWYQL IATGCKDGRI RIFKITEKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS NLQVELLSEH DATA SEQUENCE DDHNGEVWSV SWNLTGTILS SAGDDGKVRL WKATYSNEFK CMSVITA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.660 32.600 0.099 0.000 1.302 2 Q N 2.292 122.172 119.800 0.133 0.000 2.274 2 Q HA 0.738 5.078 4.340 -0.000 0.000 0.260 2 Q C -1.931 174.147 176.000 0.131 0.000 0.974 2 Q CA -1.586 54.286 55.803 0.115 0.000 0.876 2 Q CB 1.756 30.572 28.738 0.129 0.000 1.297 2 Q HN 0.347 nan 8.270 nan 0.000 0.446 3 P HA 0.286 nan 4.420 nan 0.000 0.302 3 P C -1.188 176.139 177.300 0.044 0.000 1.301 3 P CA -0.279 62.744 63.100 -0.129 0.000 0.745 3 P CB 0.386 31.991 31.700 -0.157 0.000 1.331 4 F N -4.106 115.849 119.950 0.008 0.000 2.708 4 F HA 0.303 4.830 4.527 -0.000 0.000 0.309 4 F C -1.222 174.596 175.800 0.030 0.000 1.120 4 F CA -1.367 56.664 58.000 0.053 0.000 0.978 4 F CB 0.145 39.221 39.000 0.128 0.000 1.283 4 F HN 0.015 nan 8.300 nan 0.000 0.439 5 D N 2.115 122.701 120.400 0.310 0.000 2.472 5 D HA 0.072 4.712 4.640 -0.000 0.000 0.248 5 D C 1.347 177.834 176.300 0.312 0.000 1.174 5 D CA 1.027 55.151 54.000 0.206 0.000 0.883 5 D CB 1.544 42.438 40.800 0.156 0.000 1.149 5 D HN 0.763 nan 8.370 nan 0.000 0.488 6 S N 2.643 118.438 115.700 0.159 0.000 2.402 6 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 6 S C 1.685 176.367 174.600 0.137 0.000 1.021 6 S CA 0.850 59.153 58.200 0.173 0.000 0.974 6 S CB 0.020 63.320 63.200 0.166 0.000 0.800 6 S HN 0.775 nan 8.310 nan 0.000 0.484 7 G N 0.652 109.487 108.800 0.058 0.000 2.176 7 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.253 7 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.253 7 G C -0.029 174.788 174.900 -0.138 0.000 0.979 7 G CA 0.223 45.303 45.100 -0.034 0.000 0.641 7 G HN 0.676 nan 8.290 nan 0.000 0.530 8 H N 1.066 120.144 119.070 0.014 0.000 2.683 8 H HA 0.196 4.751 4.556 -0.000 0.000 0.339 8 H C 0.835 176.123 175.328 -0.066 0.000 1.081 8 H CA 0.384 56.405 56.048 -0.045 0.000 1.432 8 H CB 0.979 30.707 29.762 -0.057 0.000 1.462 8 H HN 0.226 nan 8.280 nan 0.000 0.557 9 D N 0.871 121.284 120.400 0.021 0.000 2.289 9 D HA -0.063 4.576 4.640 -0.000 0.000 0.207 9 D C 0.233 176.522 176.300 -0.019 0.000 0.966 9 D CA 1.192 55.177 54.000 -0.024 0.000 0.868 9 D CB 0.784 41.541 40.800 -0.071 0.000 0.943 9 D HN 0.504 nan 8.370 nan 0.000 0.514 10 D N 0.187 120.579 120.400 -0.012 0.000 2.601 10 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 10 D C -0.299 175.948 176.300 -0.088 0.000 1.106 10 D CA -0.796 53.179 54.000 -0.041 0.000 0.873 10 D CB 2.507 43.290 40.800 -0.029 0.000 1.515 10 D HN -0.226 nan 8.370 nan 0.000 0.468 11 L N 0.215 121.359 121.223 -0.132 0.000 2.693 11 L HA 0.058 4.398 4.340 -0.000 0.000 0.292 11 L C -0.249 176.389 176.870 -0.386 0.000 1.243 11 L CA -0.108 54.590 54.840 -0.237 0.000 0.903 11 L CB -0.841 41.061 42.059 -0.262 0.000 1.160 11 L HN -0.008 nan 8.230 nan 0.000 0.496 12 V N 4.320 124.007 119.914 -0.379 0.000 2.649 12 V HA 0.193 4.313 4.120 -0.000 0.000 0.292 12 V C 1.201 177.009 176.094 -0.476 0.000 1.055 12 V CA -0.175 61.871 62.300 -0.423 0.000 1.023 12 V CB 0.736 32.379 31.823 -0.300 0.000 0.992 12 V HN 0.858 nan 8.190 nan 0.000 0.480 13 H N 1.574 120.524 119.070 -0.201 0.000 2.332 13 H HA 0.267 4.823 4.556 -0.000 0.000 0.316 13 H C -0.169 175.101 175.328 -0.098 0.000 1.069 13 H CA 0.378 56.344 56.048 -0.138 0.000 1.484 13 H CB 0.692 30.366 29.762 -0.147 0.000 1.496 13 H HN 0.624 nan 8.280 nan 0.000 0.623 14 D N 0.002 120.424 120.400 0.037 0.000 2.340 14 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 14 D C -1.131 175.169 176.300 0.000 0.000 1.001 14 D CA -0.469 53.547 54.000 0.028 0.000 0.888 14 D CB 2.784 43.606 40.800 0.037 0.000 1.310 14 D HN -0.179 nan 8.370 nan 0.000 0.474 15 V N 2.563 122.504 119.914 0.045 0.000 2.524 15 V HA 0.428 4.547 4.120 -0.000 0.000 0.297 15 V C -0.755 175.447 176.094 0.180 0.000 1.035 15 V CA -0.700 61.633 62.300 0.054 0.000 0.867 15 V CB 1.761 33.573 31.823 -0.018 0.000 1.004 15 V HN 0.400 nan 8.190 nan 0.000 0.426 16 V N 4.819 124.893 119.914 0.268 0.000 2.604 16 V HA 0.510 4.630 4.120 -0.000 0.000 0.305 16 V C -0.932 175.516 176.094 0.591 0.000 1.043 16 V CA -0.971 61.605 62.300 0.461 0.000 0.888 16 V CB 2.010 34.134 31.823 0.501 0.000 0.995 16 V HN 0.694 nan 8.190 nan 0.000 0.429 17 Y N 3.690 124.179 120.300 0.315 0.000 2.309 17 Y HA 0.281 4.831 4.550 -0.000 0.000 0.327 17 Y C 1.075 176.890 175.900 -0.142 0.000 1.172 17 Y CA -0.559 57.631 58.100 0.150 0.000 1.280 17 Y CB 0.684 39.212 38.460 0.113 0.000 1.234 17 Y HN 0.839 nan 8.280 nan 0.000 0.512 18 D N 1.492 121.557 120.400 -0.557 0.000 2.325 18 D HA -0.121 4.518 4.640 -0.000 0.000 0.262 18 D C 1.228 177.451 176.300 -0.128 0.000 1.263 18 D CA -0.185 53.190 54.000 -1.043 0.000 1.020 18 D CB 0.066 40.089 40.800 -1.294 0.000 1.117 18 D HN 0.465 nan 8.370 nan 0.000 0.545 19 F N 0.021 119.905 119.950 -0.110 0.000 2.046 19 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 19 F C 1.674 177.415 175.800 -0.097 0.000 1.123 19 F CA 1.208 59.165 58.000 -0.071 0.000 1.199 19 F CB -0.739 38.188 39.000 -0.121 0.000 0.972 19 F HN 0.231 nan 8.300 nan 0.000 0.474 20 Y N 0.965 121.220 120.300 -0.075 0.000 2.473 20 Y HA 0.264 4.814 4.550 -0.000 0.000 0.329 20 Y C 1.778 177.628 175.900 -0.083 0.000 1.207 20 Y CA 0.051 58.053 58.100 -0.162 0.000 1.266 20 Y CB -0.947 37.493 38.460 -0.033 0.000 1.091 20 Y HN 0.289 nan 8.280 nan 0.000 0.501 21 G N 0.518 109.382 108.800 0.108 0.000 2.361 21 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.294 21 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.294 21 G C 1.517 176.574 174.900 0.261 0.000 1.004 21 G CA 0.535 45.831 45.100 0.326 0.000 0.870 21 G HN 0.310 nan 8.290 nan 0.000 0.510 22 R N -0.770 119.743 120.500 0.022 0.000 2.128 22 R HA 0.129 4.468 4.340 -0.000 0.000 0.211 22 R C 0.800 176.907 176.300 -0.320 0.000 1.067 22 R CA 1.093 57.039 56.100 -0.257 0.000 1.010 22 R CB 0.076 30.085 30.300 -0.484 0.000 0.922 22 R HN 0.722 nan 8.270 nan 0.000 0.457 23 H N -1.318 117.826 119.070 0.124 0.000 2.710 23 H HA 0.492 5.047 4.556 -0.000 0.000 0.361 23 H C -0.639 174.773 175.328 0.139 0.000 1.175 23 H CA -1.039 55.154 56.048 0.243 0.000 1.206 23 H CB 2.183 32.066 29.762 0.202 0.000 1.750 23 H HN -0.183 nan 8.280 nan 0.000 0.553 24 V N -1.184 118.972 119.914 0.403 0.000 2.686 24 V HA 0.840 4.960 4.120 -0.000 0.000 0.306 24 V C -0.476 175.868 176.094 0.416 0.000 1.065 24 V CA -1.096 61.297 62.300 0.155 0.000 0.894 24 V CB 1.438 33.037 31.823 -0.374 0.000 1.004 24 V HN 0.963 nan 8.190 nan 0.000 0.424 25 A N 3.237 126.342 122.820 0.474 0.000 2.273 25 A HA 0.772 5.092 4.320 -0.000 0.000 0.320 25 A C 0.417 178.033 177.584 0.053 0.000 1.358 25 A CA -0.357 51.810 52.037 0.217 0.000 0.910 25 A CB 0.227 19.177 19.000 -0.083 0.000 1.159 25 A HN 0.978 nan 8.150 nan 0.000 0.526 26 T N 0.784 115.367 114.554 0.048 0.000 2.788 26 T HA 0.561 4.910 4.350 -0.000 0.000 0.280 26 T C 0.092 174.736 174.700 -0.094 0.000 0.984 26 T CA 0.259 62.365 62.100 0.009 0.000 0.972 26 T CB 0.742 69.726 68.868 0.194 0.000 1.039 26 T HN 1.682 nan 8.240 nan 0.000 0.530 27 C N 0.344 119.512 119.300 -0.220 0.000 3.234 27 C HA 0.696 5.156 4.460 -0.000 0.000 0.439 27 C C -0.280 174.511 174.990 -0.331 0.000 0.946 27 C CA -0.879 57.969 59.018 -0.284 0.000 1.193 27 C CB 0.033 27.654 27.740 -0.198 0.000 1.579 27 C HN 1.096 nan 8.230 nan 0.000 0.614 28 S N 1.923 117.387 115.700 -0.393 0.000 2.900 28 S HA 0.711 5.181 4.470 -0.000 0.000 0.320 28 S C 0.560 175.168 174.600 0.013 0.000 1.130 28 S CA 0.106 58.172 58.200 -0.224 0.000 0.863 28 S CB 1.221 64.125 63.200 -0.494 0.000 1.295 28 S HN 1.079 nan 8.310 nan 0.000 0.596 29 S N 1.492 117.222 115.700 0.050 0.000 2.515 29 S HA -0.018 4.451 4.470 -0.000 0.000 0.231 29 S C 1.107 175.733 174.600 0.043 0.000 0.987 29 S CA 0.881 59.141 58.200 0.100 0.000 0.936 29 S CB -0.633 62.640 63.200 0.121 0.000 0.766 29 S HN 0.817 nan 8.310 nan 0.000 0.528 30 D N 1.323 121.727 120.400 0.007 0.000 2.323 30 D HA -0.085 4.554 4.640 -0.000 0.000 0.239 30 D C 0.036 176.369 176.300 0.056 0.000 1.129 30 D CA 0.134 54.127 54.000 -0.012 0.000 0.865 30 D CB -0.510 40.253 40.800 -0.062 0.000 0.913 30 D HN 0.347 nan 8.370 nan 0.000 0.517 31 Q N -0.926 118.935 119.800 0.102 0.000 2.480 31 Q HA -0.234 4.106 4.340 -0.000 0.000 0.265 31 Q C -0.838 175.292 176.000 0.216 0.000 1.072 31 Q CA 1.037 56.933 55.803 0.154 0.000 1.018 31 Q CB -2.283 26.559 28.738 0.174 0.000 1.433 31 Q HN 0.549 nan 8.270 nan 0.000 0.513 32 H N -0.580 118.416 119.070 -0.125 0.000 2.600 32 H HA 0.595 5.151 4.556 -0.000 0.000 0.357 32 H C -0.312 174.811 175.328 -0.342 0.000 1.106 32 H CA -0.846 55.054 56.048 -0.246 0.000 1.193 32 H CB 1.051 30.755 29.762 -0.096 0.000 1.594 32 H HN 0.110 nan 8.280 nan 0.000 0.526 33 I N 3.087 123.186 120.570 -0.785 0.000 2.336 33 I HA 0.305 4.474 4.170 -0.000 0.000 0.292 33 I C -0.299 175.319 176.117 -0.832 0.000 0.991 33 I CA -0.521 60.214 61.300 -0.943 0.000 1.227 33 I CB 0.890 37.886 38.000 -1.674 0.000 1.366 33 I HN 0.292 nan 8.210 nan 0.000 0.466 34 K N 5.796 126.030 120.400 -0.278 0.000 2.426 34 K HA 0.578 4.897 4.320 -0.000 0.000 0.254 34 K C -1.290 175.424 176.600 0.190 0.000 0.936 34 K CA -0.704 55.574 56.287 -0.016 0.000 0.801 34 K CB 2.854 35.487 32.500 0.222 0.000 1.139 34 K HN 0.266 nan 8.250 nan 0.000 0.424 35 V N 4.247 124.283 119.914 0.203 0.000 2.394 35 V HA 0.431 4.550 4.120 -0.000 0.000 0.282 35 V C -0.655 175.705 176.094 0.444 0.000 1.031 35 V CA -0.675 61.854 62.300 0.382 0.000 0.881 35 V CB 0.410 32.456 31.823 0.372 0.000 0.982 35 V HN 0.521 nan 8.190 nan 0.000 0.451 36 F N 3.275 123.405 119.950 0.299 0.000 2.492 36 F HA 0.605 5.132 4.527 -0.000 0.000 0.327 36 F C 0.246 176.345 175.800 0.498 0.000 1.079 36 F CA -0.918 57.269 58.000 0.312 0.000 0.967 36 F CB 1.757 40.895 39.000 0.230 0.000 1.169 36 F HN 0.312 nan 8.300 nan 0.000 0.472 37 K N 2.388 123.106 120.400 0.531 0.000 2.207 37 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 37 K C -1.618 175.025 176.600 0.072 0.000 0.941 37 K CA -0.911 55.640 56.287 0.440 0.000 0.825 37 K CB 1.678 34.386 32.500 0.346 0.000 1.119 37 K HN 0.589 nan 8.250 nan 0.000 0.430 38 L N 4.145 125.171 121.223 -0.329 0.000 2.259 38 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 38 L C -0.799 175.818 176.870 -0.422 0.000 1.051 38 L CA -0.053 54.307 54.840 -0.801 0.000 0.824 38 L CB 0.544 41.892 42.059 -1.185 0.000 1.206 38 L HN 0.602 nan 8.230 nan 0.000 0.429 39 D N 3.376 123.585 120.400 -0.318 0.000 2.434 39 D HA -0.004 4.636 4.640 -0.000 0.000 0.252 39 D C 1.003 177.195 176.300 -0.180 0.000 1.185 39 D CA 0.467 54.357 54.000 -0.184 0.000 0.886 39 D CB 0.939 41.661 40.800 -0.129 0.000 1.148 39 D HN 0.568 nan 8.370 nan 0.000 0.483 40 K N 2.617 122.937 120.400 -0.134 0.000 1.991 40 K HA -0.171 4.148 4.320 -0.000 0.000 0.212 40 K C 1.132 177.681 176.600 -0.085 0.000 1.049 40 K CA 1.672 57.893 56.287 -0.110 0.000 0.932 40 K CB -0.080 32.371 32.500 -0.082 0.000 0.717 40 K HN 0.489 nan 8.250 nan 0.000 0.441 41 D N 0.432 120.792 120.400 -0.067 0.000 2.157 41 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 41 D C 0.831 177.102 176.300 -0.049 0.000 0.995 41 D CA 1.659 55.630 54.000 -0.048 0.000 0.860 41 D CB -0.502 40.276 40.800 -0.038 0.000 1.016 41 D HN 0.325 nan 8.370 nan 0.000 0.452 42 T N -1.832 112.691 114.554 -0.052 0.000 2.856 42 T HA 0.372 4.721 4.350 -0.000 0.000 0.292 42 T C 0.381 175.038 174.700 -0.070 0.000 0.980 42 T CA -0.799 61.276 62.100 -0.042 0.000 1.091 42 T CB 1.573 70.425 68.868 -0.026 0.000 0.936 42 T HN -0.180 nan 8.240 nan 0.000 0.503 43 S N 3.365 119.036 115.700 -0.049 0.000 3.305 43 S HA 0.133 4.603 4.470 -0.000 0.000 0.248 43 S C -0.053 174.513 174.600 -0.057 0.000 1.288 43 S CA -0.451 57.709 58.200 -0.068 0.000 1.249 43 S CB -1.156 62.039 63.200 -0.008 0.000 1.116 43 S HN 0.677 nan 8.310 nan 0.000 0.465 44 N N 0.191 118.833 118.700 -0.096 0.000 2.272 44 N HA 0.536 5.276 4.740 -0.000 0.000 0.305 44 N C -1.168 174.251 175.510 -0.152 0.000 1.103 44 N CA -0.609 52.425 53.050 -0.027 0.000 0.791 44 N CB 0.789 39.295 38.487 0.032 0.000 1.356 44 N HN 0.261 nan 8.380 nan 0.000 0.486 45 W N 0.597 121.821 121.300 -0.126 0.000 2.438 45 W HA 0.504 5.164 4.660 -0.000 0.000 0.324 45 W C 0.054 176.425 176.519 -0.248 0.000 1.119 45 W CA -0.294 56.915 57.345 -0.226 0.000 1.221 45 W CB 0.902 30.038 29.460 -0.541 0.000 1.253 45 W HN 0.200 nan 8.180 nan 0.000 0.555 46 E N 1.821 122.071 120.200 0.083 0.000 2.321 46 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 46 E C -1.440 175.031 176.600 -0.215 0.000 0.902 46 E CA -1.416 54.948 56.400 -0.060 0.000 0.758 46 E CB 2.372 32.042 29.700 -0.049 0.000 1.213 46 E HN 0.256 nan 8.360 nan 0.000 0.426 47 L N 2.728 123.619 121.223 -0.553 0.000 2.700 47 L HA -0.058 4.282 4.340 -0.000 0.000 0.276 47 L C 1.012 177.704 176.870 -0.296 0.000 1.200 47 L CA 1.128 55.500 54.840 -0.781 0.000 0.951 47 L CB 0.646 42.298 42.059 -0.678 0.000 1.226 47 L HN 0.602 nan 8.230 nan 0.000 0.489 48 S N 2.719 118.319 115.700 -0.167 0.000 2.421 48 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 48 S C 0.095 174.749 174.600 0.089 0.000 1.035 48 S CA 0.753 58.974 58.200 0.035 0.000 0.953 48 S CB -0.039 63.263 63.200 0.169 0.000 0.810 48 S HN 0.893 nan 8.310 nan 0.000 0.497 49 D N -0.711 119.755 120.400 0.109 0.000 2.721 49 D HA 0.347 4.987 4.640 -0.000 0.000 0.221 49 D C -1.676 174.771 176.300 0.245 0.000 1.208 49 D CA -0.171 53.958 54.000 0.215 0.000 0.755 49 D CB 1.452 42.483 40.800 0.385 0.000 1.732 49 D HN 0.093 nan 8.370 nan 0.000 0.490 50 S N 2.626 118.448 115.700 0.204 0.000 2.536 50 S HA 0.918 5.388 4.470 -0.000 0.000 0.298 50 S C -1.770 172.964 174.600 0.224 0.000 1.083 50 S CA -0.562 57.701 58.200 0.105 0.000 0.995 50 S CB 0.675 63.896 63.200 0.034 0.000 1.058 50 S HN 0.572 nan 8.310 nan 0.000 0.488 51 W N 3.755 124.906 121.300 -0.249 0.000 3.901 51 W HA 0.426 5.085 4.660 -0.000 0.000 0.274 51 W C -1.288 174.816 176.519 -0.690 0.000 1.278 51 W CA -0.844 56.268 57.345 -0.388 0.000 1.235 51 W CB 0.358 29.655 29.460 -0.271 0.000 1.261 51 W HN 0.779 nan 8.180 nan 0.000 0.546 52 R N 2.880 122.890 120.500 -0.817 0.000 2.480 52 R HA 0.296 4.636 4.340 -0.000 0.000 0.303 52 R C 0.589 176.680 176.300 -0.348 0.000 0.985 52 R CA 1.382 57.026 56.100 -0.760 0.000 1.051 52 R CB 0.860 30.984 30.300 -0.293 0.000 0.935 52 R HN 0.865 nan 8.270 nan 0.000 0.410 53 A N 5.108 127.647 122.820 -0.469 0.000 1.944 53 A HA 0.155 4.475 4.320 -0.000 0.000 0.207 53 A C 0.235 177.725 177.584 -0.156 0.000 1.265 53 A CA 0.390 52.196 52.037 -0.385 0.000 0.712 53 A CB 0.173 18.634 19.000 -0.900 0.000 0.915 53 A HN 0.738 nan 8.150 nan 0.000 0.470 54 H N -1.080 118.044 119.070 0.089 0.000 2.812 54 H HA 0.334 4.890 4.556 -0.000 0.000 0.355 54 H C -0.338 175.033 175.328 0.071 0.000 1.207 54 H CA -0.565 55.543 56.048 0.099 0.000 1.217 54 H CB 1.240 31.032 29.762 0.049 0.000 1.874 54 H HN 0.206 nan 8.280 nan 0.000 0.581 55 D N -0.350 120.178 120.400 0.213 0.000 2.240 55 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 55 D C 1.083 177.449 176.300 0.111 0.000 0.963 55 D CA 0.695 54.775 54.000 0.133 0.000 0.863 55 D CB 0.786 41.647 40.800 0.102 0.000 0.973 55 D HN 0.195 nan 8.370 nan 0.000 0.501 56 S N -0.626 115.139 115.700 0.108 0.000 2.561 56 S HA 0.319 4.789 4.470 -0.000 0.000 0.282 56 S C -0.071 174.585 174.600 0.092 0.000 1.123 56 S CA -0.524 57.730 58.200 0.091 0.000 1.011 56 S CB 0.906 64.160 63.200 0.090 0.000 1.244 56 S HN -0.090 nan 8.310 nan 0.000 0.503 57 S N 1.159 116.926 115.700 0.112 0.000 2.505 57 S HA 0.404 4.873 4.470 -0.000 0.000 0.276 57 S C -0.265 174.244 174.600 -0.152 0.000 1.274 57 S CA -0.320 57.917 58.200 0.061 0.000 1.053 57 S CB -0.157 63.166 63.200 0.205 0.000 0.919 57 S HN 0.462 nan 8.310 nan 0.000 0.490 58 I N 3.262 123.756 120.570 -0.126 0.000 2.365 58 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 58 I C 0.556 176.451 176.117 -0.369 0.000 1.004 58 I CA -0.312 60.873 61.300 -0.193 0.000 1.311 58 I CB 1.239 39.223 38.000 -0.028 0.000 1.401 58 I HN 0.430 nan 8.210 nan 0.000 0.491 59 V N 4.768 124.383 119.914 -0.497 0.000 3.539 59 V HA 0.360 4.480 4.120 -0.000 0.000 0.262 59 V C 0.547 176.496 176.094 -0.242 0.000 1.381 59 V CA 0.213 62.179 62.300 -0.557 0.000 1.060 59 V CB 0.671 31.990 31.823 -0.840 0.000 0.842 59 V HN 0.805 nan 8.190 nan 0.000 0.445 60 A N 0.415 123.123 122.820 -0.186 0.000 2.469 60 A HA 0.931 5.251 4.320 -0.000 0.000 0.299 60 A C -1.139 176.409 177.584 -0.059 0.000 1.098 60 A CA -0.473 51.514 52.037 -0.083 0.000 0.737 60 A CB 2.008 20.967 19.000 -0.068 0.000 1.312 60 A HN 0.189 nan 8.150 nan 0.000 0.414 61 I N -0.159 120.402 120.570 -0.015 0.000 3.093 61 I HA 0.647 4.817 4.170 -0.000 0.000 0.308 61 I C -1.643 174.509 176.117 0.058 0.000 1.303 61 I CA -0.599 60.687 61.300 -0.024 0.000 0.975 61 I CB 2.870 40.825 38.000 -0.074 0.000 1.286 61 I HN 0.663 nan 8.210 nan 0.000 0.459 62 D N 1.430 121.868 120.400 0.064 0.000 2.687 62 D HA 0.341 4.981 4.640 -0.000 0.000 0.213 62 D C -1.711 174.819 176.300 0.384 0.000 1.218 62 D CA -0.268 53.894 54.000 0.270 0.000 0.768 62 D CB 1.215 42.180 40.800 0.276 0.000 1.855 62 D HN 0.282 nan 8.370 nan 0.000 0.508 63 W N 2.231 123.778 121.300 0.412 0.000 2.030 63 W HA 0.730 5.390 4.660 -0.001 0.000 0.371 63 W C 0.447 177.170 176.519 0.339 0.000 1.456 63 W CA -0.423 57.163 57.345 0.402 0.000 1.570 63 W CB 0.564 30.230 29.460 0.344 0.000 1.249 63 W HN 0.437 nan 8.180 nan 0.000 0.677 64 A N 0.453 123.462 122.820 0.316 0.000 2.371 64 A HA 0.588 4.907 4.320 -0.000 0.000 0.311 64 A C -0.489 177.141 177.584 0.078 0.000 1.068 64 A CA -0.789 51.140 52.037 -0.180 0.000 0.744 64 A CB 0.688 19.211 19.000 -0.796 0.000 1.239 64 A HN 0.442 nan 8.150 nan 0.000 0.435 65 S N 3.281 119.002 115.700 0.036 0.000 3.116 65 S HA 0.000 4.470 4.470 -0.000 0.000 0.367 65 S C -1.554 173.007 174.600 -0.065 0.000 1.202 65 S CA 0.295 58.445 58.200 -0.082 0.000 1.018 65 S CB 0.166 63.273 63.200 -0.154 0.000 0.726 65 S HN 0.557 nan 8.310 nan 0.000 0.506 66 P HA -0.161 nan 4.420 nan 0.000 0.224 66 P C 1.129 178.387 177.300 -0.069 0.000 1.142 66 P CA 0.915 64.029 63.100 0.025 0.000 0.778 66 P CB -0.029 31.756 31.700 0.142 0.000 0.764 67 E N -2.200 117.853 120.200 -0.244 0.000 2.511 67 E HA -0.136 4.213 4.350 -0.000 0.000 0.196 67 E C 0.377 176.711 176.600 -0.444 0.000 1.066 67 E CA 0.705 56.891 56.400 -0.358 0.000 0.871 67 E CB -0.449 28.949 29.700 -0.503 0.000 0.863 67 E HN 0.307 nan 8.360 nan 0.000 0.520 68 Y N 0.286 120.551 120.300 -0.059 0.000 2.588 68 Y HA 0.378 4.928 4.550 -0.001 0.000 0.247 68 Y C 1.033 176.926 175.900 -0.011 0.000 1.157 68 Y CA 0.118 58.185 58.100 -0.054 0.000 1.215 68 Y CB 1.511 39.915 38.460 -0.093 0.000 1.245 68 Y HN 0.251 nan 8.280 nan 0.000 0.534 69 G N 0.700 109.573 108.800 0.122 0.000 2.447 69 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.220 69 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.220 69 G C -0.815 174.194 174.900 0.182 0.000 1.261 69 G CA -1.161 44.012 45.100 0.121 0.000 1.000 69 G HN -0.041 nan 8.290 nan 0.000 0.515 70 R N 0.386 121.002 120.500 0.193 0.000 2.666 70 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 70 R C -0.217 176.334 176.300 0.418 0.000 1.266 70 R CA -0.250 56.044 56.100 0.322 0.000 1.401 70 R CB -0.291 30.130 30.300 0.200 0.000 1.145 70 R HN 0.451 nan 8.270 nan 0.000 0.581 71 I N 3.837 124.662 120.570 0.426 0.000 2.359 71 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 71 I C 0.358 176.738 176.117 0.438 0.000 1.018 71 I CA -0.504 61.053 61.300 0.429 0.000 1.173 71 I CB 1.385 39.566 38.000 0.303 0.000 1.326 71 I HN 0.174 nan 8.210 nan 0.000 0.462 72 I N 5.479 126.287 120.570 0.395 0.000 2.365 72 I HA 0.512 4.681 4.170 -0.000 0.000 0.291 72 I C 0.474 176.779 176.117 0.313 0.000 1.004 72 I CA -0.218 61.116 61.300 0.057 0.000 1.311 72 I CB 1.563 39.274 38.000 -0.481 0.000 1.401 72 I HN 0.598 nan 8.210 nan 0.000 0.491 73 A N 5.054 128.029 122.820 0.258 0.000 2.340 73 A HA 0.845 5.164 4.320 -0.000 0.000 0.331 73 A C -0.432 177.204 177.584 0.087 0.000 1.140 73 A CA -0.432 51.700 52.037 0.157 0.000 0.801 73 A CB 1.378 20.270 19.000 -0.180 0.000 1.234 73 A HN 0.709 nan 8.150 nan 0.000 0.469 74 S N -0.017 115.786 115.700 0.171 0.000 2.540 74 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 74 S C -0.593 174.098 174.600 0.151 0.000 1.123 74 S CA -0.087 58.225 58.200 0.187 0.000 0.907 74 S CB 1.581 64.980 63.200 0.331 0.000 1.081 74 S HN 2.078 nan 8.310 nan 0.000 0.476 75 A N 1.179 123.973 122.820 -0.043 0.000 2.374 75 A HA 0.955 5.275 4.320 -0.000 0.000 0.317 75 A C -0.123 177.215 177.584 -0.409 0.000 1.094 75 A CA -0.708 51.190 52.037 -0.232 0.000 0.765 75 A CB 1.806 20.689 19.000 -0.195 0.000 1.268 75 A HN 1.353 nan 8.150 nan 0.000 0.438 76 S N -0.636 114.729 115.700 -0.558 0.000 2.720 76 S HA 0.555 5.025 4.470 -0.000 0.000 0.287 76 S C -0.498 173.858 174.600 -0.407 0.000 1.168 76 S CA -0.316 57.555 58.200 -0.549 0.000 0.832 76 S CB 0.520 63.347 63.200 -0.621 0.000 1.166 76 S HN 0.546 nan 8.310 nan 0.000 0.493 77 Y N 1.482 121.615 120.300 -0.278 0.000 2.578 77 Y HA 0.087 4.637 4.550 -0.001 0.000 0.297 77 Y C 1.341 177.149 175.900 -0.153 0.000 1.176 77 Y CA 0.660 58.624 58.100 -0.227 0.000 1.315 77 Y CB -0.476 37.863 38.460 -0.201 0.000 1.031 77 Y HN 0.704 nan 8.280 nan 0.000 0.524 78 D N -1.090 119.295 120.400 -0.025 0.000 2.344 78 D HA -0.010 4.630 4.640 -0.000 0.000 0.242 78 D C 0.401 176.677 176.300 -0.041 0.000 1.159 78 D CA 0.038 54.028 54.000 -0.018 0.000 0.859 78 D CB -0.524 40.271 40.800 -0.008 0.000 0.925 78 D HN 0.127 nan 8.370 nan 0.000 0.510 79 K N -1.270 119.102 120.400 -0.046 0.000 3.193 79 K HA -0.214 4.106 4.320 -0.000 0.000 0.294 79 K C -0.246 176.314 176.600 -0.066 0.000 1.185 79 K CA 1.343 57.604 56.287 -0.044 0.000 0.866 79 K CB -2.564 29.926 32.500 -0.016 0.000 1.227 79 K HN 0.623 nan 8.250 nan 0.000 0.467 80 T N -3.487 111.000 114.554 -0.113 0.000 2.923 80 T HA 0.596 4.946 4.350 -0.000 0.000 0.311 80 T C -0.316 174.284 174.700 -0.166 0.000 1.183 80 T CA -0.942 61.095 62.100 -0.105 0.000 1.020 80 T CB 2.361 71.192 68.868 -0.061 0.000 1.165 80 T HN -0.079 nan 8.240 nan 0.000 0.482 81 V N 2.340 122.186 119.914 -0.114 0.000 2.612 81 V HA 0.656 4.775 4.120 -0.000 0.000 0.301 81 V C -0.059 176.003 176.094 -0.053 0.000 1.046 81 V CA -0.727 61.516 62.300 -0.096 0.000 0.946 81 V CB 1.795 33.554 31.823 -0.106 0.000 1.003 81 V HN 0.921 nan 8.190 nan 0.000 0.459 82 K N 3.651 124.095 120.400 0.073 0.000 2.426 82 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 82 K C -1.568 174.863 176.600 -0.282 0.000 0.941 82 K CA -0.683 55.514 56.287 -0.151 0.000 0.808 82 K CB 2.465 34.873 32.500 -0.153 0.000 1.265 82 K HN 0.425 nan 8.250 nan 0.000 0.432 83 L N 1.395 122.305 121.223 -0.521 0.000 2.330 83 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 83 L C -1.406 175.191 176.870 -0.456 0.000 1.013 83 L CA -0.766 53.908 54.840 -0.277 0.000 0.816 83 L CB 1.136 43.113 42.059 -0.137 0.000 1.287 83 L HN 0.582 nan 8.230 nan 0.000 0.435 84 W N 1.168 122.589 121.300 0.203 0.000 2.728 84 W HA 0.379 5.039 4.660 -0.000 0.000 0.324 84 W C -0.477 176.301 176.519 0.432 0.000 1.012 84 W CA -0.500 57.015 57.345 0.284 0.000 1.279 84 W CB 0.942 30.593 29.460 0.317 0.000 1.289 84 W HN 0.333 nan 8.180 nan 0.000 0.418 85 E N 2.954 123.402 120.200 0.413 0.000 2.194 85 E HA 0.134 4.484 4.350 -0.000 0.000 0.284 85 E C 0.026 176.616 176.600 -0.016 0.000 1.035 85 E CA -0.384 56.159 56.400 0.238 0.000 0.836 85 E CB 0.976 30.750 29.700 0.123 0.000 1.070 85 E HN 0.506 nan 8.360 nan 0.000 0.401 86 E N 3.860 123.811 120.200 -0.416 0.000 2.413 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.263 86 E C -0.727 175.520 176.600 -0.588 0.000 1.015 86 E CA -0.039 55.642 56.400 -1.198 0.000 0.916 86 E CB 0.667 29.448 29.700 -1.531 0.000 0.947 86 E HN 0.476 nan 8.360 nan 0.000 0.440 87 D N 6.128 126.181 120.400 -0.579 0.000 2.443 87 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 87 D C -1.585 174.544 176.300 -0.286 0.000 1.097 87 D CA -2.084 51.723 54.000 -0.321 0.000 0.865 87 D CB 1.337 41.988 40.800 -0.249 0.000 1.034 87 D HN 0.349 nan 8.370 nan 0.000 0.511 88 P HA -0.107 nan 4.420 nan 0.000 0.218 88 P C 0.044 177.273 177.300 -0.118 0.000 1.148 88 P CA 0.836 63.842 63.100 -0.157 0.000 0.822 88 P CB 0.421 32.054 31.700 -0.112 0.000 0.784 89 D N 0.377 120.713 120.400 -0.107 0.000 3.038 89 D HA 0.121 4.760 4.640 -0.000 0.000 0.243 89 D C 0.920 177.171 176.300 -0.082 0.000 1.245 89 D CA 0.315 54.267 54.000 -0.080 0.000 0.871 89 D CB 0.334 41.095 40.800 -0.066 0.000 1.089 89 D HN 0.282 nan 8.370 nan 0.000 0.464 90 Q N -0.056 119.686 119.800 -0.096 0.000 3.156 90 Q HA 0.343 4.683 4.340 -0.000 0.000 0.301 90 Q C 0.269 176.230 176.000 -0.066 0.000 1.026 90 Q CA -0.580 55.171 55.803 -0.087 0.000 0.827 90 Q CB 1.669 30.334 28.738 -0.121 0.000 1.490 90 Q HN 0.042 nan 8.270 nan 0.000 0.492 91 E N 1.019 121.187 120.200 -0.054 0.000 2.284 91 E HA 0.394 4.744 4.350 -0.000 0.000 0.255 91 E C -0.812 175.774 176.600 -0.023 0.000 1.052 91 E CA -0.315 56.066 56.400 -0.032 0.000 0.904 91 E CB 0.975 30.663 29.700 -0.020 0.000 1.217 91 E HN 0.353 nan 8.360 nan 0.000 0.438 92 E N -0.552 119.644 120.200 -0.007 0.000 2.238 92 E HA 0.311 4.660 4.350 -0.000 0.000 0.267 92 E C -0.448 176.160 176.600 0.013 0.000 0.887 92 E CA -0.613 55.794 56.400 0.011 0.000 0.769 92 E CB 1.571 31.275 29.700 0.007 0.000 1.187 92 E HN 0.576 nan 8.360 nan 0.000 0.416 93 C N 1.307 120.625 119.300 0.030 0.000 4.933 93 C HA -0.251 4.209 4.460 -0.000 0.000 0.249 93 C C 2.313 177.327 174.990 0.039 0.000 1.406 93 C CA 1.055 60.087 59.018 0.024 0.000 1.505 93 C CB -2.669 25.069 27.740 -0.002 0.000 1.870 93 C HN 0.966 nan 8.230 nan 0.000 0.651 94 S N 0.706 116.428 115.700 0.037 0.000 2.396 94 S HA 0.360 4.830 4.470 -0.000 0.000 0.204 94 S C 1.685 176.318 174.600 0.055 0.000 1.060 94 S CA 2.148 60.367 58.200 0.031 0.000 1.098 94 S CB -0.398 62.807 63.200 0.008 0.000 1.022 94 S HN 2.187 nan 8.310 nan 0.000 0.413 95 G N -0.003 108.829 108.800 0.054 0.000 2.935 95 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.213 95 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.213 95 G C 0.547 175.436 174.900 -0.018 0.000 0.984 95 G CA -0.199 44.947 45.100 0.076 0.000 0.790 95 G HN 0.449 nan 8.290 nan 0.000 0.538 96 R N 0.274 120.753 120.500 -0.035 0.000 2.702 96 R HA 0.381 4.721 4.340 -0.000 0.000 0.314 96 R C 1.597 177.824 176.300 -0.121 0.000 1.152 96 R CA -0.362 55.697 56.100 -0.069 0.000 1.097 96 R CB 0.262 30.537 30.300 -0.042 0.000 1.343 96 R HN 0.209 nan 8.270 nan 0.000 0.575 97 R N -0.328 120.078 120.500 -0.156 0.000 2.308 97 R HA 0.088 4.428 4.340 -0.000 0.000 0.202 97 R C -0.747 175.220 176.300 -0.555 0.000 0.898 97 R CA 0.402 56.338 56.100 -0.273 0.000 1.046 97 R CB 0.559 30.765 30.300 -0.157 0.000 1.026 97 R HN 0.057 nan 8.270 nan 0.000 0.512 98 W N 0.148 121.127 121.300 -0.535 0.000 2.998 98 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 98 W C -0.962 175.426 176.519 -0.219 0.000 1.110 98 W CA -0.825 56.229 57.345 -0.485 0.000 1.230 98 W CB 1.120 29.957 29.460 -1.039 0.000 1.405 98 W HN -0.179 nan 8.180 nan 0.000 0.493 99 N N 1.711 120.532 118.700 0.201 0.000 2.384 99 N HA 0.327 5.067 4.740 -0.000 0.000 0.301 99 N C -0.858 174.697 175.510 0.076 0.000 1.133 99 N CA -0.970 52.166 53.050 0.145 0.000 0.853 99 N CB 1.859 40.364 38.487 0.029 0.000 1.241 99 N HN 0.306 nan 8.380 nan 0.000 0.502 100 K N 1.965 122.264 120.400 -0.168 0.000 2.110 100 K HA 0.166 4.486 4.320 -0.000 0.000 0.260 100 K C 1.235 177.677 176.600 -0.264 0.000 1.126 100 K CA -0.053 55.915 56.287 -0.532 0.000 1.005 100 K CB 0.039 32.238 32.500 -0.502 0.000 1.336 100 K HN 0.386 nan 8.250 nan 0.000 0.369 101 L N 0.726 121.843 121.223 -0.176 0.000 2.263 101 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 101 L C 1.269 178.128 176.870 -0.018 0.000 1.111 101 L CA 0.719 55.547 54.840 -0.019 0.000 0.773 101 L CB -0.289 41.841 42.059 0.117 0.000 0.906 101 L HN 0.718 nan 8.230 nan 0.000 0.439 102 C N -2.678 116.539 119.300 -0.139 0.000 3.180 102 C HA 0.438 4.897 4.460 -0.000 0.000 0.334 102 C C -1.292 173.558 174.990 -0.233 0.000 1.399 102 C CA -0.663 58.282 59.018 -0.121 0.000 1.185 102 C CB 1.383 29.124 27.740 0.002 0.000 1.498 102 C HN 0.155 nan 8.230 nan 0.000 0.426 103 T N 2.284 116.715 114.554 -0.204 0.000 3.105 103 T HA 0.483 4.833 4.350 -0.000 0.000 0.321 103 T C -1.291 173.275 174.700 -0.224 0.000 1.135 103 T CA -0.302 61.675 62.100 -0.205 0.000 1.053 103 T CB 1.055 69.840 68.868 -0.138 0.000 1.133 103 T HN 0.609 nan 8.240 nan 0.000 0.463 104 L N 4.495 125.562 121.223 -0.260 0.000 2.353 104 L HA 0.354 4.694 4.340 -0.000 0.000 0.269 104 L C 1.610 178.399 176.870 -0.135 0.000 1.085 104 L CA -0.827 53.827 54.840 -0.311 0.000 0.938 104 L CB 0.086 41.849 42.059 -0.492 0.000 1.312 104 L HN 0.667 nan 8.230 nan 0.000 0.429 105 N N 0.246 118.887 118.700 -0.098 0.000 2.459 105 N HA -0.167 4.573 4.740 -0.000 0.000 0.181 105 N C 0.643 176.145 175.510 -0.013 0.000 1.046 105 N CA 0.546 53.568 53.050 -0.046 0.000 0.904 105 N CB 0.092 38.556 38.487 -0.040 0.000 0.964 105 N HN 0.488 nan 8.380 nan 0.000 0.444 106 D N 1.041 121.449 120.400 0.013 0.000 2.149 106 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 106 D C 0.373 176.695 176.300 0.036 0.000 1.001 106 D CA 1.057 55.088 54.000 0.052 0.000 0.849 106 D CB -0.249 40.633 40.800 0.138 0.000 0.939 106 D HN 0.154 nan 8.370 nan 0.000 0.449 107 S N 0.461 116.182 115.700 0.035 0.000 2.506 107 S HA -0.038 4.431 4.470 -0.000 0.000 0.291 107 S C 0.860 175.453 174.600 -0.011 0.000 1.230 107 S CA -0.349 57.850 58.200 -0.002 0.000 1.107 107 S CB 0.102 63.290 63.200 -0.020 0.000 0.942 107 S HN 0.209 nan 8.310 nan 0.000 0.502 108 K N 3.600 123.992 120.400 -0.013 0.000 2.589 108 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 108 K C 0.620 177.214 176.600 -0.010 0.000 1.029 108 K CA -0.193 56.088 56.287 -0.010 0.000 1.177 108 K CB -0.236 32.259 32.500 -0.008 0.000 0.902 108 K HN 0.491 nan 8.250 nan 0.000 0.501 109 G N 0.398 109.190 108.800 -0.013 0.000 2.673 109 G HA2 0.216 4.176 3.960 -0.000 0.000 0.292 109 G HA3 0.216 4.176 3.960 -0.000 0.000 0.292 109 G C -1.213 173.694 174.900 0.010 0.000 1.450 109 G CA -0.984 44.115 45.100 -0.000 0.000 0.837 109 G HN 0.168 nan 8.290 nan 0.000 0.505 110 S N 0.111 115.846 115.700 0.058 0.000 2.546 110 S HA 0.303 4.773 4.470 -0.000 0.000 0.290 110 S C 0.493 175.147 174.600 0.090 0.000 1.290 110 S CA -0.285 57.980 58.200 0.108 0.000 1.069 110 S CB 0.392 63.736 63.200 0.239 0.000 0.846 110 S HN 0.555 nan 8.310 nan 0.000 0.495 111 L N 2.561 123.758 121.223 -0.043 0.000 2.439 111 L HA 0.327 4.666 4.340 -0.000 0.000 0.261 111 L C 0.559 177.328 176.870 -0.168 0.000 1.153 111 L CA -0.461 54.323 54.840 -0.094 0.000 0.808 111 L CB 0.346 42.312 42.059 -0.156 0.000 1.126 111 L HN 0.766 nan 8.230 nan 0.000 0.460 112 Y N -0.883 119.268 120.300 -0.247 0.000 2.652 112 Y HA 0.215 4.765 4.550 -0.001 0.000 0.275 112 Y C 0.798 176.614 175.900 -0.140 0.000 1.133 112 Y CA -0.090 57.897 58.100 -0.187 0.000 1.246 112 Y CB 1.066 39.503 38.460 -0.038 0.000 1.334 112 Y HN 0.543 nan 8.280 nan 0.000 0.493 113 S N -0.205 115.514 115.700 0.032 0.000 2.543 113 S HA 0.631 5.101 4.470 -0.000 0.000 0.271 113 S C -2.141 172.447 174.600 -0.020 0.000 1.148 113 S CA -0.573 57.636 58.200 0.015 0.000 0.914 113 S CB 1.343 64.594 63.200 0.085 0.000 1.096 113 S HN -0.087 nan 8.310 nan 0.000 0.471 114 V N 5.568 125.464 119.914 -0.031 0.000 2.569 114 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 114 V C -1.776 174.305 176.094 -0.023 0.000 1.044 114 V CA -0.460 61.807 62.300 -0.056 0.000 0.874 114 V CB 1.667 33.414 31.823 -0.126 0.000 1.002 114 V HN 0.830 nan 8.190 nan 0.000 0.424 115 K N 5.742 126.179 120.400 0.061 0.000 2.427 115 K HA 0.511 4.830 4.320 -0.000 0.000 0.252 115 K C -1.073 175.678 176.600 0.251 0.000 0.931 115 K CA -0.429 55.970 56.287 0.187 0.000 0.793 115 K CB 2.096 34.798 32.500 0.337 0.000 1.211 115 K HN 0.573 nan 8.250 nan 0.000 0.426 116 F N 1.513 121.576 119.950 0.188 0.000 2.495 116 F HA 0.205 4.731 4.527 -0.001 0.000 0.365 116 F C 1.322 176.891 175.800 -0.384 0.000 1.090 116 F CA -0.010 57.994 58.000 0.006 0.000 1.235 116 F CB 0.576 39.607 39.000 0.051 0.000 1.119 116 F HN 0.575 nan 8.300 nan 0.000 0.562 117 A N 5.617 127.973 122.820 -0.773 0.000 2.386 117 A HA 0.389 4.709 4.320 -0.000 0.000 0.246 117 A C -2.280 174.873 177.584 -0.719 0.000 1.089 117 A CA -1.244 49.645 52.037 -1.913 0.000 0.790 117 A CB -0.554 17.070 19.000 -2.294 0.000 1.042 117 A HN 0.517 nan 8.150 nan 0.000 0.497 118 P HA 0.150 nan 4.420 nan 0.000 0.268 118 P C 0.680 177.874 177.300 -0.177 0.000 1.208 118 P CA 0.764 63.756 63.100 -0.180 0.000 0.777 118 P CB 0.620 32.319 31.700 -0.000 0.000 0.875 119 A N 3.082 125.893 122.820 -0.015 0.000 1.972 119 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 119 A C 1.790 179.395 177.584 0.035 0.000 1.169 119 A CA 1.574 53.644 52.037 0.055 0.000 0.635 119 A CB -1.509 17.487 19.000 -0.006 0.000 0.810 119 A HN 0.789 nan 8.150 nan 0.000 0.446 120 H N -0.626 118.403 119.070 -0.068 0.000 2.545 120 H HA 0.081 4.637 4.556 -0.000 0.000 0.282 120 H C 1.431 176.738 175.328 -0.034 0.000 1.020 120 H CA 1.265 57.278 56.048 -0.058 0.000 1.243 120 H CB -0.473 29.230 29.762 -0.098 0.000 1.377 120 H HN 0.480 nan 8.280 nan 0.000 0.581 121 L N -0.307 120.608 121.223 -0.513 0.000 2.463 121 L HA 0.302 4.642 4.340 -0.000 0.000 0.219 121 L C 1.320 178.083 176.870 -0.178 0.000 1.088 121 L CA 0.453 55.066 54.840 -0.379 0.000 0.849 121 L CB 0.342 42.118 42.059 -0.473 0.000 1.012 121 L HN 0.614 nan 8.230 nan 0.000 0.468 122 G N 0.153 108.882 108.800 -0.118 0.000 2.250 122 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.252 122 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.252 122 G C -1.755 172.969 174.900 -0.293 0.000 1.325 122 G CA -0.682 44.368 45.100 -0.084 0.000 1.091 122 G HN -0.148 nan 8.290 nan 0.000 0.476 123 L N 1.328 122.238 121.223 -0.521 0.000 2.417 123 L HA 0.731 5.070 4.340 -0.000 0.000 0.258 123 L C 0.303 177.139 176.870 -0.056 0.000 1.088 123 L CA -0.251 54.228 54.840 -0.601 0.000 0.975 123 L CB 0.145 41.639 42.059 -0.941 0.000 1.341 123 L HN 0.621 nan 8.230 nan 0.000 0.431 124 K N 2.890 123.316 120.400 0.044 0.000 2.306 124 K HA 0.881 5.201 4.320 -0.000 0.000 0.236 124 K C -1.649 175.127 176.600 0.293 0.000 1.013 124 K CA -0.946 55.450 56.287 0.182 0.000 0.857 124 K CB 1.855 34.318 32.500 -0.062 0.000 1.214 124 K HN 0.391 nan 8.250 nan 0.000 0.449 125 L N -1.736 119.649 121.223 0.270 0.000 2.612 125 L HA 0.762 5.101 4.340 -0.000 0.000 0.256 125 L C -1.713 175.309 176.870 0.252 0.000 0.949 125 L CA -0.703 54.244 54.840 0.178 0.000 0.867 125 L CB 1.429 43.342 42.059 -0.245 0.000 1.417 125 L HN 0.577 nan 8.230 nan 0.000 0.414 126 A N 1.082 124.098 122.820 0.327 0.000 2.354 126 A HA 1.015 5.334 4.320 -0.000 0.000 0.321 126 A C -0.396 177.168 177.584 -0.033 0.000 1.125 126 A CA -0.021 52.074 52.037 0.097 0.000 0.799 126 A CB 1.489 20.481 19.000 -0.014 0.000 1.293 126 A HN 2.135 nan 8.150 nan 0.000 0.452 127 C N 0.281 119.508 119.300 -0.122 0.000 2.931 127 C HA 0.716 5.176 4.460 -0.000 0.000 0.370 127 C C -1.461 173.447 174.990 -0.137 0.000 1.071 127 C CA -0.788 58.162 59.018 -0.112 0.000 1.266 127 C CB 0.005 27.684 27.740 -0.101 0.000 1.691 127 C HN 1.074 nan 8.230 nan 0.000 0.511 128 L N 3.648 124.799 121.223 -0.120 0.000 2.313 128 L HA 0.901 5.240 4.340 -0.000 0.000 0.283 128 L C 0.462 177.172 176.870 -0.268 0.000 1.013 128 L CA 0.481 55.217 54.840 -0.174 0.000 0.816 128 L CB 1.478 43.471 42.059 -0.110 0.000 1.236 128 L HN 1.212 nan 8.230 nan 0.000 0.419 129 G N 2.371 110.979 108.800 -0.321 0.000 2.642 129 G HA2 0.125 4.085 3.960 -0.000 0.000 0.291 129 G HA3 0.125 4.085 3.960 -0.000 0.000 0.291 129 G C 0.359 174.873 174.900 -0.643 0.000 1.345 129 G CA -0.348 44.560 45.100 -0.318 0.000 1.043 129 G HN 0.670 nan 8.290 nan 0.000 0.528 130 N N -0.014 118.483 118.700 -0.338 0.000 2.409 130 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 130 N C 1.233 176.668 175.510 -0.124 0.000 1.032 130 N CA 1.259 54.137 53.050 -0.287 0.000 0.898 130 N CB 0.041 38.580 38.487 0.087 0.000 0.971 130 N HN 0.548 nan 8.380 nan 0.000 0.441 131 D N -0.332 120.000 120.400 -0.113 0.000 2.378 131 D HA 0.010 4.649 4.640 -0.000 0.000 0.227 131 D C 1.056 177.329 176.300 -0.044 0.000 1.012 131 D CA 0.660 54.629 54.000 -0.051 0.000 0.905 131 D CB -0.875 39.898 40.800 -0.045 0.000 0.895 131 D HN 0.199 nan 8.370 nan 0.000 0.532 132 G N 0.616 109.368 108.800 -0.081 0.000 2.249 132 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 132 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 132 G C -0.015 174.865 174.900 -0.034 0.000 1.036 132 G CA 0.310 45.412 45.100 0.002 0.000 0.824 132 G HN 0.496 nan 8.290 nan 0.000 0.504 133 I N -0.281 120.234 120.570 -0.091 0.000 2.418 133 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 133 I C 0.184 176.219 176.117 -0.137 0.000 1.008 133 I CA -1.207 60.035 61.300 -0.097 0.000 1.104 133 I CB 1.625 39.573 38.000 -0.087 0.000 1.264 133 I HN 0.051 nan 8.210 nan 0.000 0.438 134 L N 7.483 128.611 121.223 -0.158 0.000 2.395 134 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 134 L C -0.363 176.362 176.870 -0.242 0.000 1.133 134 L CA 0.299 55.016 54.840 -0.206 0.000 0.812 134 L CB 0.482 42.383 42.059 -0.264 0.000 1.125 134 L HN 0.540 nan 8.230 nan 0.000 0.452 135 R N 5.394 125.718 120.500 -0.294 0.000 2.533 135 R HA 0.531 4.871 4.340 -0.000 0.000 0.288 135 R C -1.619 174.370 176.300 -0.519 0.000 1.039 135 R CA -0.715 55.132 56.100 -0.422 0.000 0.909 135 R CB 1.387 31.387 30.300 -0.500 0.000 1.195 135 R HN 0.537 nan 8.270 nan 0.000 0.438 136 L N 4.258 125.226 121.223 -0.425 0.000 2.276 136 L HA 0.494 4.834 4.340 -0.000 0.000 0.286 136 L C -1.007 175.749 176.870 -0.190 0.000 1.024 136 L CA -0.831 53.871 54.840 -0.229 0.000 0.826 136 L CB 0.494 42.534 42.059 -0.033 0.000 1.211 136 L HN 0.453 nan 8.230 nan 0.000 0.422 137 Y N 1.830 122.201 120.300 0.119 0.000 2.457 137 Y HA 0.567 5.117 4.550 -0.000 0.000 0.333 137 Y C -0.027 176.114 175.900 0.401 0.000 1.119 137 Y CA -1.619 56.602 58.100 0.201 0.000 1.143 137 Y CB 1.546 40.064 38.460 0.096 0.000 1.230 137 Y HN 0.510 nan 8.280 nan 0.000 0.469 138 D N -0.088 120.721 120.400 0.682 0.000 2.726 138 D HA 0.311 4.951 4.640 -0.000 0.000 0.203 138 D C -1.269 175.000 176.300 -0.052 0.000 1.297 138 D CA -0.698 53.562 54.000 0.432 0.000 0.863 138 D CB 0.981 41.882 40.800 0.168 0.000 1.669 138 D HN 0.639 nan 8.370 nan 0.000 0.561 139 A N 2.694 125.008 122.820 -0.844 0.000 2.639 139 A HA 0.151 4.471 4.320 -0.000 0.000 0.295 139 A C 1.518 178.826 177.584 -0.459 0.000 1.443 139 A CA -0.431 51.068 52.037 -0.897 0.000 1.117 139 A CB -0.376 17.781 19.000 -1.406 0.000 1.098 139 A HN 0.606 nan 8.150 nan 0.000 0.552 140 L N 1.606 122.681 121.223 -0.247 0.000 2.123 140 L HA -0.186 4.154 4.340 -0.000 0.000 0.217 140 L C 1.276 178.049 176.870 -0.163 0.000 1.081 140 L CA 2.235 56.983 54.840 -0.154 0.000 0.772 140 L CB -0.062 41.943 42.059 -0.090 0.000 0.890 140 L HN 0.773 nan 8.230 nan 0.000 0.437 141 E N -1.226 118.859 120.200 -0.192 0.000 2.102 141 E HA 0.182 4.532 4.350 -0.000 0.000 0.263 141 E C -1.824 174.662 176.600 -0.189 0.000 0.894 141 E CA -1.942 54.367 56.400 -0.153 0.000 0.746 141 E CB 1.336 30.967 29.700 -0.115 0.000 1.129 141 E HN 0.048 nan 8.360 nan 0.000 0.416 142 P HA -0.212 nan 4.420 nan 0.000 0.220 142 P C 0.996 178.247 177.300 -0.083 0.000 1.144 142 P CA 1.262 64.288 63.100 -0.123 0.000 0.800 142 P CB 0.251 31.955 31.700 0.008 0.000 0.772 143 S N -2.033 113.622 115.700 -0.075 0.000 2.387 143 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 143 S C 1.130 175.689 174.600 -0.068 0.000 1.026 143 S CA 0.737 58.904 58.200 -0.055 0.000 0.972 143 S CB -0.704 62.469 63.200 -0.045 0.000 0.814 143 S HN 0.127 nan 8.310 nan 0.000 0.477 144 D N 1.394 121.733 120.400 -0.102 0.000 2.485 144 D HA 0.251 4.890 4.640 -0.000 0.000 0.221 144 D C -0.740 175.468 176.300 -0.154 0.000 1.112 144 D CA -0.475 53.463 54.000 -0.102 0.000 0.911 144 D CB 0.506 41.249 40.800 -0.096 0.000 1.019 144 D HN 0.134 nan 8.370 nan 0.000 0.516 145 L N 4.311 125.472 121.223 -0.102 0.000 2.821 145 L HA 0.244 4.584 4.340 -0.000 0.000 0.239 145 L C 1.837 178.720 176.870 0.023 0.000 1.391 145 L CA 0.161 54.947 54.840 -0.089 0.000 1.231 145 L CB -0.297 41.773 42.059 0.019 0.000 1.598 145 L HN 0.241 nan 8.230 nan 0.000 0.428 146 R N -1.356 119.119 120.500 -0.041 0.000 2.635 146 R HA 0.195 4.535 4.340 -0.000 0.000 0.241 146 R C 0.238 176.588 176.300 0.084 0.000 0.941 146 R CA 0.260 56.402 56.100 0.070 0.000 1.014 146 R CB 0.757 31.070 30.300 0.021 0.000 1.517 146 R HN 0.405 nan 8.270 nan 0.000 0.594 147 S N 0.287 115.938 115.700 -0.081 0.000 2.461 147 S HA 0.438 4.908 4.470 -0.000 0.000 0.322 147 S C -0.957 173.542 174.600 -0.168 0.000 1.063 147 S CA -0.776 57.393 58.200 -0.052 0.000 1.120 147 S CB 0.338 63.497 63.200 -0.069 0.000 0.968 147 S HN 0.117 nan 8.310 nan 0.000 0.467 148 W N 1.946 123.203 121.300 -0.072 0.000 2.520 148 W HA 0.561 5.221 4.660 -0.000 0.000 0.323 148 W C 0.235 176.735 176.519 -0.032 0.000 1.062 148 W CA -0.480 56.835 57.345 -0.049 0.000 1.215 148 W CB 1.615 31.023 29.460 -0.087 0.000 1.340 148 W HN 0.518 nan 8.180 nan 0.000 0.516 149 T N 2.652 117.341 114.554 0.226 0.000 2.948 149 T HA 0.478 4.827 4.350 -0.000 0.000 0.285 149 T C -0.561 174.318 174.700 0.298 0.000 1.019 149 T CA -0.879 61.329 62.100 0.181 0.000 1.013 149 T CB 1.027 69.950 68.868 0.091 0.000 1.117 149 T HN 0.217 nan 8.240 nan 0.000 0.533 150 L N 2.405 123.770 121.223 0.237 0.000 2.328 150 L HA 0.196 4.535 4.340 -0.000 0.000 0.280 150 L C 1.376 178.305 176.870 0.098 0.000 1.111 150 L CA -0.159 54.819 54.840 0.231 0.000 0.909 150 L CB 0.221 42.391 42.059 0.186 0.000 1.277 150 L HN 0.833 nan 8.230 nan 0.000 0.433 151 T N 0.951 115.552 114.554 0.079 0.000 2.564 151 T HA -0.057 4.292 4.350 -0.000 0.000 0.259 151 T C 0.696 175.384 174.700 -0.021 0.000 1.087 151 T CA 0.992 63.110 62.100 0.031 0.000 1.184 151 T CB 0.168 69.062 68.868 0.044 0.000 0.864 151 T HN 0.515 nan 8.240 nan 0.000 0.403 152 S N 0.233 115.893 115.700 -0.067 0.000 2.600 152 S HA 0.567 5.037 4.470 -0.000 0.000 0.300 152 S C -0.711 173.797 174.600 -0.154 0.000 1.087 152 S CA -0.767 57.367 58.200 -0.112 0.000 0.965 152 S CB 2.387 65.503 63.200 -0.141 0.000 1.089 152 S HN 0.457 nan 8.310 nan 0.000 0.496 153 E N 1.913 122.023 120.200 -0.151 0.000 2.768 153 E HA 0.227 4.577 4.350 -0.000 0.000 0.290 153 E C -1.272 175.236 176.600 -0.154 0.000 1.100 153 E CA -0.314 55.994 56.400 -0.153 0.000 0.768 153 E CB 0.344 29.983 29.700 -0.102 0.000 1.501 153 E HN 0.445 nan 8.360 nan 0.000 0.384 154 M N 1.933 121.408 119.600 -0.208 0.000 2.409 154 M HA 0.411 4.890 4.480 -0.000 0.000 0.329 154 M C -0.173 176.039 176.300 -0.146 0.000 1.180 154 M CA -0.461 54.715 55.300 -0.206 0.000 1.053 154 M CB 1.469 33.846 32.600 -0.371 0.000 1.586 154 M HN 0.204 nan 8.290 nan 0.000 0.461 155 K N 1.234 121.585 120.400 -0.081 0.000 2.244 155 K HA 0.447 4.767 4.320 -0.000 0.000 0.260 155 K C 0.091 176.698 176.600 0.013 0.000 0.951 155 K CA -0.407 55.857 56.287 -0.038 0.000 0.826 155 K CB 1.980 34.466 32.500 -0.024 0.000 1.108 155 K HN 0.471 nan 8.250 nan 0.000 0.433 156 V N 4.481 124.418 119.914 0.038 0.000 2.261 156 V HA 0.037 4.156 4.120 -0.000 0.000 0.235 156 V C 1.055 177.182 176.094 0.054 0.000 1.044 156 V CA 0.977 63.329 62.300 0.085 0.000 1.007 156 V CB -0.250 31.635 31.823 0.104 0.000 0.647 156 V HN 0.722 nan 8.190 nan 0.000 0.462 157 L N -2.265 118.986 121.223 0.046 0.000 2.852 157 L HA 0.334 4.674 4.340 -0.000 0.000 0.268 157 L C -0.092 176.795 176.870 0.029 0.000 1.033 157 L CA -0.381 54.475 54.840 0.026 0.000 1.029 157 L CB 1.815 43.878 42.059 0.008 0.000 1.598 157 L HN 0.318 nan 8.230 nan 0.000 0.358 158 S N -0.171 115.538 115.700 0.014 0.000 2.606 158 S HA 0.408 4.877 4.470 -0.000 0.000 0.257 158 S C -0.298 174.319 174.600 0.028 0.000 1.327 158 S CA -0.134 58.075 58.200 0.015 0.000 0.984 158 S CB 0.559 63.760 63.200 0.002 0.000 0.941 158 S HN 0.323 nan 8.310 nan 0.000 0.576 159 I N 1.500 122.087 120.570 0.027 0.000 2.953 159 I HA 0.310 4.480 4.170 -0.000 0.000 0.325 159 I C -1.651 174.478 176.117 0.020 0.000 1.421 159 I CA -1.194 60.131 61.300 0.041 0.000 0.845 159 I CB -0.081 37.953 38.000 0.055 0.000 2.186 159 I HN 0.614 nan 8.210 nan 0.000 0.604 168 D N 0.569 120.633 120.400 -0.560 0.000 2.753 168 D HA 0.788 5.428 4.640 -0.000 0.000 0.224 168 D C -1.505 174.353 176.300 -0.737 0.000 1.213 168 D CA -0.164 53.596 54.000 -0.400 0.000 0.833 168 D CB 1.838 42.538 40.800 -0.166 0.000 1.607 168 D HN 0.379 nan 8.370 nan 0.000 0.463 169 F N 0.293 120.124 119.950 -0.198 0.000 2.726 169 F HA 0.695 5.222 4.527 -0.000 0.000 0.324 169 F C 0.036 175.827 175.800 -0.016 0.000 1.140 169 F CA -0.499 57.420 58.000 -0.134 0.000 0.964 169 F CB 1.414 40.307 39.000 -0.177 0.000 1.399 169 F HN 0.647 nan 8.300 nan 0.000 0.491 170 C N 0.044 119.467 119.300 0.204 0.000 2.781 170 C HA 0.733 5.193 4.460 -0.000 0.000 0.303 170 C C -1.824 173.212 174.990 0.077 0.000 1.269 170 C CA -1.798 57.297 59.018 0.127 0.000 1.225 170 C CB 0.362 28.165 27.740 0.106 0.000 1.277 170 C HN 1.261 nan 8.230 nan 0.000 0.467 171 L N -1.478 119.786 121.223 0.070 0.000 2.892 171 L HA 0.980 5.320 4.340 -0.000 0.000 0.269 171 L C -0.695 176.228 176.870 0.090 0.000 1.058 171 L CA -0.326 54.538 54.840 0.040 0.000 0.923 171 L CB 1.299 43.338 42.059 -0.033 0.000 1.518 171 L HN 1.353 nan 8.230 nan 0.000 0.402 172 S N -0.777 114.977 115.700 0.089 0.000 2.584 172 S HA 0.566 5.035 4.470 -0.000 0.000 0.280 172 S C -1.473 173.237 174.600 0.183 0.000 1.162 172 S CA -0.585 57.741 58.200 0.211 0.000 0.951 172 S CB 0.726 64.105 63.200 0.299 0.000 1.108 172 S HN 0.593 nan 8.310 nan 0.000 0.464 173 W N 2.423 123.765 121.300 0.071 0.000 1.716 173 W HA 0.462 5.121 4.660 -0.000 0.000 0.389 173 W C 0.905 177.182 176.519 -0.402 0.000 1.745 173 W CA -0.371 56.908 57.345 -0.111 0.000 1.911 173 W CB 0.138 29.546 29.460 -0.087 0.000 1.416 173 W HN 0.664 nan 8.180 nan 0.000 0.750 174 C N 3.380 122.391 119.300 -0.482 0.000 2.250 174 C HA 0.337 4.797 4.460 -0.000 0.000 0.319 174 C C -0.985 173.742 174.990 -0.439 0.000 1.124 174 C CA -2.239 56.044 59.018 -1.225 0.000 1.527 174 C CB -0.916 25.838 27.740 -1.644 0.000 2.001 174 C HN 0.356 nan 8.230 nan 0.000 0.435 175 P HA -0.154 nan 4.420 nan 0.000 0.217 175 P C 0.736 177.947 177.300 -0.149 0.000 1.162 175 P CA 1.260 64.308 63.100 -0.086 0.000 0.901 175 P CB -0.010 31.671 31.700 -0.031 0.000 0.793 176 S N -0.306 115.266 115.700 -0.213 0.000 3.298 176 S HA -0.181 4.289 4.470 -0.000 0.000 0.389 176 S C 1.437 175.725 174.600 -0.520 0.000 1.186 176 S CA -0.021 58.002 58.200 -0.296 0.000 1.034 176 S CB -0.350 62.718 63.200 -0.221 0.000 0.735 176 S HN 0.059 nan 8.310 nan 0.000 0.510 177 R N 3.497 123.496 120.500 -0.835 0.000 2.276 177 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 177 R C 0.039 175.803 176.300 -0.894 0.000 1.017 177 R CA 0.927 56.205 56.100 -1.371 0.000 1.010 177 R CB -0.077 29.514 30.300 -1.183 0.000 0.900 177 R HN 0.720 nan 8.270 nan 0.000 0.469 178 F N -0.577 119.236 119.950 -0.229 0.000 2.647 178 F HA 0.345 4.872 4.527 -0.001 0.000 0.300 178 F C 0.262 176.043 175.800 -0.030 0.000 1.106 178 F CA -0.393 57.575 58.000 -0.053 0.000 1.313 178 F CB 0.448 39.479 39.000 0.051 0.000 1.007 178 F HN -0.203 nan 8.300 nan 0.000 0.536 179 S N 1.455 117.141 115.700 -0.024 0.000 2.526 179 S HA 0.557 5.026 4.470 -0.000 0.000 0.293 179 S C -2.696 171.904 174.600 -0.000 0.000 1.092 179 S CA -1.669 56.454 58.200 -0.127 0.000 0.980 179 S CB 1.210 64.208 63.200 -0.336 0.000 1.048 179 S HN -0.110 nan 8.310 nan 0.000 0.483 180 P HA -0.000 nan 4.420 nan 0.000 0.261 180 P C -0.232 177.104 177.300 0.061 0.000 1.183 180 P CA 0.083 63.235 63.100 0.085 0.000 0.761 180 P CB 0.076 31.837 31.700 0.102 0.000 0.785 181 E N 4.359 124.614 120.200 0.091 0.000 2.829 181 E HA -0.120 4.230 4.350 -0.000 0.000 0.264 181 E C -0.331 176.304 176.600 0.057 0.000 0.922 181 E CA 0.605 57.056 56.400 0.084 0.000 0.960 181 E CB 0.169 29.927 29.700 0.096 0.000 0.918 181 E HN 0.448 nan 8.360 nan 0.000 0.497 182 K N 3.111 123.510 120.400 -0.002 0.000 2.587 182 K HA 0.532 4.852 4.320 -0.000 0.000 0.276 182 K C -1.759 174.719 176.600 -0.203 0.000 0.956 182 K CA -1.062 55.186 56.287 -0.065 0.000 0.857 182 K CB 1.058 33.530 32.500 -0.047 0.000 1.431 182 K HN 0.315 nan 8.250 nan 0.000 0.420 183 L N 0.540 121.674 121.223 -0.149 0.000 2.431 183 L HA 0.752 5.091 4.340 -0.000 0.000 0.266 183 L C -1.658 175.234 176.870 0.037 0.000 0.978 183 L CA -0.336 54.344 54.840 -0.266 0.000 0.822 183 L CB 2.150 43.764 42.059 -0.743 0.000 1.310 183 L HN 0.925 nan 8.230 nan 0.000 0.409 184 A N 4.968 127.882 122.820 0.157 0.000 2.258 184 A HA 0.780 5.100 4.320 -0.000 0.000 0.316 184 A C -1.094 176.512 177.584 0.036 0.000 1.279 184 A CA -0.469 51.664 52.037 0.160 0.000 0.876 184 A CB 0.831 19.992 19.000 0.269 0.000 1.170 184 A HN 0.624 nan 8.150 nan 0.000 0.520 185 V N 2.096 122.009 119.914 -0.002 0.000 2.628 185 V HA 0.767 4.887 4.120 -0.000 0.000 0.306 185 V C 0.267 176.330 176.094 -0.051 0.000 1.045 185 V CA -0.405 61.898 62.300 0.004 0.000 0.905 185 V CB 1.890 33.767 31.823 0.089 0.000 0.997 185 V HN 1.060 nan 8.190 nan 0.000 0.436 186 S N 2.261 117.932 115.700 -0.048 0.000 2.605 186 S HA 0.846 5.316 4.470 -0.000 0.000 0.308 186 S C -0.585 173.944 174.600 -0.120 0.000 1.113 186 S CA -0.277 57.845 58.200 -0.129 0.000 1.049 186 S CB 1.652 64.739 63.200 -0.188 0.000 1.001 186 S HN 1.458 nan 8.310 nan 0.000 0.480 187 A N 4.951 127.669 122.820 -0.170 0.000 2.293 187 A HA 0.762 5.082 4.320 -0.000 0.000 0.312 187 A C 0.639 177.989 177.584 -0.390 0.000 1.309 187 A CA -0.789 51.069 52.037 -0.299 0.000 0.839 187 A CB -0.397 18.543 19.000 -0.100 0.000 1.155 187 A HN 1.418 nan 8.150 nan 0.000 0.501 188 L N 0.432 121.339 121.223 -0.527 0.000 5.895 188 L HA -0.350 3.990 4.340 -0.000 0.000 0.053 188 L C 1.376 178.077 176.870 -0.281 0.000 2.741 188 L CA 1.781 56.382 54.840 -0.399 0.000 1.500 188 L CB -0.888 40.959 42.059 -0.352 0.000 2.928 188 L HN 0.771 nan 8.230 nan 0.000 1.023 189 E N 0.539 120.612 120.200 -0.212 0.000 2.437 189 E HA 0.089 4.439 4.350 -0.000 0.000 0.189 189 E C 0.095 176.601 176.600 -0.156 0.000 1.054 189 E CA -0.047 56.262 56.400 -0.151 0.000 0.874 189 E CB 0.330 29.973 29.700 -0.094 0.000 1.011 189 E HN 0.212 nan 8.360 nan 0.000 0.474 190 Q N 0.157 119.832 119.800 -0.209 0.000 2.297 190 Q HA 0.679 5.019 4.340 -0.000 0.000 0.269 190 Q C -0.928 174.904 176.000 -0.279 0.000 1.051 190 Q CA -0.734 54.951 55.803 -0.197 0.000 0.869 190 Q CB 2.403 31.053 28.738 -0.148 0.000 1.346 190 Q HN 0.080 nan 8.270 nan 0.000 0.457 191 A N 2.204 124.868 122.820 -0.261 0.000 2.509 191 A HA 0.603 4.923 4.320 -0.000 0.000 0.282 191 A C -1.117 176.310 177.584 -0.261 0.000 1.054 191 A CA -0.471 51.388 52.037 -0.298 0.000 0.820 191 A CB 0.567 19.313 19.000 -0.423 0.000 1.333 191 A HN 0.579 nan 8.150 nan 0.000 0.409 192 I N 2.795 123.207 120.570 -0.263 0.000 2.569 192 I HA 0.492 4.661 4.170 -0.000 0.000 0.296 192 I C -0.526 175.344 176.117 -0.413 0.000 1.028 192 I CA -0.719 60.367 61.300 -0.357 0.000 1.082 192 I CB 2.172 39.898 38.000 -0.457 0.000 1.264 192 I HN 0.512 nan 8.210 nan 0.000 0.429 193 I N 5.015 125.357 120.570 -0.380 0.000 2.392 193 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 193 I C -1.145 174.786 176.117 -0.311 0.000 0.985 193 I CA -0.573 60.598 61.300 -0.216 0.000 1.221 193 I CB 1.288 39.257 38.000 -0.053 0.000 1.366 193 I HN 0.378 nan 8.210 nan 0.000 0.467 194 Y N 4.316 124.626 120.300 0.017 0.000 2.429 194 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 194 Y C -0.010 175.896 175.900 0.010 0.000 1.004 194 Y CA -0.620 57.476 58.100 -0.008 0.000 1.075 194 Y CB 1.753 40.164 38.460 -0.080 0.000 1.214 194 Y HN 0.456 nan 8.280 nan 0.000 0.455 195 Q N 1.686 121.619 119.800 0.222 0.000 2.423 195 Q HA 0.559 4.898 4.340 -0.000 0.000 0.278 195 Q C -1.130 174.959 176.000 0.148 0.000 1.097 195 Q CA -1.347 54.548 55.803 0.154 0.000 0.809 195 Q CB 2.004 30.829 28.738 0.146 0.000 1.391 195 Q HN 0.661 nan 8.270 nan 0.000 0.428 196 R N 0.481 121.051 120.500 0.117 0.000 2.543 196 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 196 R C -0.182 176.207 176.300 0.149 0.000 1.074 196 R CA 0.658 56.820 56.100 0.103 0.000 1.076 196 R CB 0.805 31.158 30.300 0.088 0.000 0.993 196 R HN 0.698 nan 8.270 nan 0.000 0.459 197 G N 1.589 110.493 108.800 0.173 0.000 2.511 197 G HA2 0.174 4.134 3.960 -0.000 0.000 0.316 197 G HA3 0.174 4.134 3.960 -0.000 0.000 0.316 197 G C -0.156 174.831 174.900 0.145 0.000 1.210 197 G CA -0.589 44.659 45.100 0.247 0.000 0.969 197 G HN 0.535 nan 8.290 nan 0.000 0.492 198 K N 0.440 120.916 120.400 0.126 0.000 2.209 198 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 198 K C 1.620 178.270 176.600 0.082 0.000 1.048 198 K CA 1.353 57.693 56.287 0.088 0.000 0.940 198 K CB -0.066 32.476 32.500 0.070 0.000 0.729 198 K HN 0.733 nan 8.250 nan 0.000 0.451 199 D N -0.297 120.164 120.400 0.103 0.000 2.349 199 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 199 D C 1.011 177.342 176.300 0.052 0.000 1.029 199 D CA 0.727 54.775 54.000 0.080 0.000 0.879 199 D CB -0.086 40.776 40.800 0.103 0.000 0.906 199 D HN 0.229 nan 8.370 nan 0.000 0.528 200 G N 0.801 109.633 108.800 0.054 0.000 2.155 200 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 200 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 200 G C 0.046 174.941 174.900 -0.008 0.000 0.983 200 G CA 0.432 45.549 45.100 0.028 0.000 0.676 200 G HN 0.469 nan 8.290 nan 0.000 0.528 201 K N -0.424 119.950 120.400 -0.043 0.000 2.208 201 K HA 0.718 5.038 4.320 -0.000 0.000 0.247 201 K C 0.709 177.149 176.600 -0.267 0.000 0.953 201 K CA -1.036 55.160 56.287 -0.153 0.000 0.837 201 K CB 1.781 34.167 32.500 -0.189 0.000 1.131 201 K HN 0.100 nan 8.250 nan 0.000 0.431 202 L N 2.506 123.560 121.223 -0.282 0.000 2.464 202 L HA 0.213 4.553 4.340 -0.000 0.000 0.264 202 L C 0.151 176.783 176.870 -0.397 0.000 1.199 202 L CA 0.096 54.787 54.840 -0.249 0.000 0.818 202 L CB 0.208 42.109 42.059 -0.263 0.000 1.102 202 L HN 0.528 nan 8.230 nan 0.000 0.473 203 H N -0.102 119.032 119.070 0.106 0.000 3.037 203 H HA 0.270 4.826 4.556 -0.001 0.000 0.355 203 H C -1.142 174.348 175.328 0.270 0.000 1.263 203 H CA -0.607 55.531 56.048 0.149 0.000 1.129 203 H CB 2.179 31.995 29.762 0.091 0.000 1.861 203 H HN 0.152 nan 8.280 nan 0.000 0.546 204 V N 2.113 122.231 119.914 0.341 0.000 2.372 204 V HA 0.167 4.286 4.120 -0.000 0.000 0.261 204 V C 1.227 177.350 176.094 0.049 0.000 1.055 204 V CA 0.283 62.650 62.300 0.111 0.000 0.930 204 V CB 0.403 32.243 31.823 0.029 0.000 1.031 204 V HN 0.937 nan 8.190 nan 0.000 0.479 205 A N 4.095 126.928 122.820 0.021 0.000 2.021 205 A HA 0.712 5.032 4.320 -0.000 0.000 0.216 205 A C 1.043 178.619 177.584 -0.013 0.000 1.163 205 A CA 1.005 53.059 52.037 0.029 0.000 0.676 205 A CB 0.126 19.168 19.000 0.070 0.000 0.818 205 A HN 1.380 nan 8.150 nan 0.000 0.453 206 A N -1.492 121.285 122.820 -0.071 0.000 2.489 206 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 206 A C -1.414 176.082 177.584 -0.147 0.000 1.004 206 A CA -0.792 51.196 52.037 -0.083 0.000 0.626 206 A CB 0.413 19.382 19.000 -0.052 0.000 1.345 206 A HN 0.124 nan 8.150 nan 0.000 0.447 207 K N 0.092 120.410 120.400 -0.137 0.000 2.385 207 K HA 0.703 5.023 4.320 -0.000 0.000 0.248 207 K C -1.348 175.133 176.600 -0.197 0.000 0.955 207 K CA -0.646 55.536 56.287 -0.176 0.000 0.816 207 K CB 2.258 34.678 32.500 -0.134 0.000 1.250 207 K HN 0.505 nan 8.250 nan 0.000 0.434 208 L N 4.115 125.165 121.223 -0.289 0.000 2.272 208 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 208 L C -2.003 174.792 176.870 -0.125 0.000 1.045 208 L CA -1.868 52.696 54.840 -0.460 0.000 0.842 208 L CB 0.555 42.013 42.059 -1.003 0.000 1.224 208 L HN 0.329 nan 8.230 nan 0.000 0.430 209 P HA 0.265 nan 4.420 nan 0.000 0.276 209 P C 0.605 177.953 177.300 0.080 0.000 1.244 209 P CA 0.144 63.286 63.100 0.071 0.000 0.801 209 P CB 1.957 33.684 31.700 0.045 0.000 1.006 210 G N 0.444 109.242 108.800 -0.003 0.000 2.229 210 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.189 210 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.189 210 G C -0.255 174.507 174.900 -0.230 0.000 1.000 210 G CA -0.391 44.634 45.100 -0.125 0.000 0.663 210 G HN 0.678 nan 8.290 nan 0.000 0.493 211 H N 0.741 119.806 119.070 -0.008 0.000 2.610 211 H HA 0.589 5.145 4.556 -0.000 0.000 0.336 211 H C 1.204 176.499 175.328 -0.054 0.000 1.087 211 H CA 0.473 56.498 56.048 -0.038 0.000 1.405 211 H CB 1.317 31.041 29.762 -0.063 0.000 1.460 211 H HN 0.224 nan 8.280 nan 0.000 0.538 212 K N 1.110 121.528 120.400 0.029 0.000 2.354 212 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 212 K C 0.145 176.733 176.600 -0.020 0.000 1.045 212 K CA 0.239 56.521 56.287 -0.008 0.000 1.026 212 K CB 0.843 33.326 32.500 -0.029 0.000 0.866 212 K HN 0.318 nan 8.250 nan 0.000 0.530 213 S N 0.001 115.688 115.700 -0.021 0.000 2.900 213 S HA 0.440 4.910 4.470 -0.000 0.000 0.320 213 S C -1.000 173.544 174.600 -0.093 0.000 1.130 213 S CA -0.776 57.387 58.200 -0.062 0.000 0.863 213 S CB 0.787 63.941 63.200 -0.078 0.000 1.295 213 S HN -0.083 nan 8.310 nan 0.000 0.596 214 L N 1.495 122.632 121.223 -0.142 0.000 2.467 214 L HA 0.345 4.685 4.340 -0.000 0.000 0.270 214 L C -0.193 176.550 176.870 -0.212 0.000 1.205 214 L CA 0.692 55.414 54.840 -0.197 0.000 0.828 214 L CB -0.325 41.604 42.059 -0.216 0.000 1.101 214 L HN 0.452 nan 8.230 nan 0.000 0.479 215 I N 3.111 123.534 120.570 -0.245 0.000 2.310 215 I HA 0.218 4.387 4.170 -0.000 0.000 0.287 215 I C 0.970 176.965 176.117 -0.202 0.000 1.073 215 I CA -0.640 60.520 61.300 -0.233 0.000 1.216 215 I CB 0.670 38.480 38.000 -0.317 0.000 1.415 215 I HN 0.589 nan 8.210 nan 0.000 0.480 216 R N 2.234 122.594 120.500 -0.233 0.000 2.094 216 R HA -0.058 4.282 4.340 -0.000 0.000 0.239 216 R C 0.811 177.080 176.300 -0.051 0.000 1.137 216 R CA 0.916 56.893 56.100 -0.205 0.000 0.943 216 R CB -0.349 29.713 30.300 -0.396 0.000 0.850 216 R HN 0.546 nan 8.270 nan 0.000 0.433 217 S N -0.928 114.748 115.700 -0.040 0.000 2.541 217 S HA 0.662 5.131 4.470 -0.000 0.000 0.271 217 S C -1.341 173.269 174.600 0.017 0.000 1.133 217 S CA -0.780 57.434 58.200 0.023 0.000 0.876 217 S CB 1.255 64.495 63.200 0.066 0.000 1.105 217 S HN 0.210 nan 8.310 nan 0.000 0.470 218 I N 3.222 123.823 120.570 0.051 0.000 2.644 218 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 218 I C -1.407 174.799 176.117 0.148 0.000 1.180 218 I CA -0.139 61.200 61.300 0.066 0.000 1.040 218 I CB 1.937 39.939 38.000 0.002 0.000 1.255 218 I HN 0.805 nan 8.210 nan 0.000 0.422 219 S N 6.279 122.114 115.700 0.225 0.000 2.536 219 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 219 S C -1.318 173.546 174.600 0.440 0.000 1.134 219 S CA -0.721 57.691 58.200 0.352 0.000 0.897 219 S CB 1.802 65.243 63.200 0.401 0.000 1.094 219 S HN 0.723 nan 8.310 nan 0.000 0.473 220 W N 2.246 123.653 121.300 0.178 0.000 2.303 220 W HA 0.676 5.336 4.660 0.000 0.000 0.334 220 W C -0.078 176.335 176.519 -0.178 0.000 1.197 220 W CA -0.449 56.913 57.345 0.028 0.000 1.262 220 W CB 1.670 31.145 29.460 0.025 0.000 1.153 220 W HN 1.019 nan 8.180 nan 0.000 0.596 221 A N 5.734 128.442 122.820 -0.186 0.000 2.325 221 A HA 0.602 4.921 4.320 -0.000 0.000 0.333 221 A C -2.456 174.984 177.584 -0.240 0.000 1.155 221 A CA -1.662 49.948 52.037 -0.710 0.000 0.814 221 A CB 0.884 18.815 19.000 -1.782 0.000 1.206 221 A HN 0.316 nan 8.150 nan 0.000 0.482 222 P HA 0.060 nan 4.420 nan 0.000 0.263 222 P C 0.112 177.329 177.300 -0.139 0.000 1.247 222 P CA 0.302 63.339 63.100 -0.105 0.000 0.876 222 P CB 0.254 31.925 31.700 -0.049 0.000 0.928 223 S N 3.611 119.237 115.700 -0.124 0.000 4.085 223 S HA 0.169 4.639 4.470 -0.000 0.000 0.189 223 S C 0.413 174.974 174.600 -0.064 0.000 1.392 223 S CA -0.477 57.633 58.200 -0.151 0.000 0.972 223 S CB -1.130 61.972 63.200 -0.164 0.000 1.482 223 S HN 0.308 nan 8.310 nan 0.000 0.446 224 I N 2.394 122.941 120.570 -0.038 0.000 2.347 224 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 224 I C 1.376 177.527 176.117 0.058 0.000 1.090 224 I CA 0.236 61.551 61.300 0.025 0.000 1.314 224 I CB 0.018 38.033 38.000 0.024 0.000 1.423 224 I HN 0.737 nan 8.210 nan 0.000 0.503 225 G N 5.429 114.289 108.800 0.101 0.000 2.213 225 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.226 225 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.226 225 G C 0.227 175.216 174.900 0.148 0.000 0.992 225 G CA -0.456 44.714 45.100 0.117 0.000 0.632 225 G HN 0.567 nan 8.290 nan 0.000 0.511 226 R N -0.762 119.818 120.500 0.134 0.000 2.912 226 R HA 0.640 4.980 4.340 -0.000 0.000 0.262 226 R C 0.422 176.858 176.300 0.227 0.000 1.057 226 R CA -0.799 55.420 56.100 0.199 0.000 0.981 226 R CB 0.847 31.220 30.300 0.121 0.000 1.201 226 R HN 0.290 nan 8.270 nan 0.000 0.484 227 W N 1.451 122.835 121.300 0.141 0.000 2.798 227 W HA 0.066 4.726 4.660 -0.001 0.000 0.260 227 W C -0.236 176.358 176.519 0.125 0.000 1.165 227 W CA 0.272 57.694 57.345 0.127 0.000 1.501 227 W CB 0.274 29.821 29.460 0.144 0.000 1.023 227 W HN 0.570 nan 8.180 nan 0.000 0.615 228 Y N 3.127 123.541 120.300 0.191 0.000 2.610 228 Y HA 0.260 4.810 4.550 -0.000 0.000 0.332 228 Y C 0.298 176.206 175.900 0.013 0.000 1.201 228 Y CA -0.498 57.653 58.100 0.085 0.000 1.465 228 Y CB -0.182 38.345 38.460 0.112 0.000 1.283 228 Y HN -0.112 nan 8.280 nan 0.000 0.563 229 Q N 3.639 123.370 119.800 -0.115 0.000 2.256 229 Q HA 0.606 4.946 4.340 -0.000 0.000 0.232 229 Q C -0.999 174.859 176.000 -0.236 0.000 0.965 229 Q CA -0.757 54.942 55.803 -0.172 0.000 0.908 229 Q CB 2.112 30.884 28.738 0.055 0.000 1.209 229 Q HN 0.935 nan 8.270 nan 0.000 0.489 230 L N 2.000 123.007 121.223 -0.360 0.000 2.436 230 L HA 0.572 4.911 4.340 -0.000 0.000 0.268 230 L C -0.737 175.876 176.870 -0.429 0.000 0.974 230 L CA -0.588 54.081 54.840 -0.284 0.000 0.826 230 L CB 1.764 43.690 42.059 -0.222 0.000 1.291 230 L HN 0.549 nan 8.230 nan 0.000 0.406 231 I N 0.589 121.009 120.570 -0.249 0.000 2.534 231 I HA 0.855 5.025 4.170 -0.000 0.000 0.288 231 I C -0.499 175.711 176.117 0.156 0.000 1.077 231 I CA -0.662 60.544 61.300 -0.157 0.000 1.051 231 I CB 1.998 39.685 38.000 -0.522 0.000 1.234 231 I HN 0.542 nan 8.210 nan 0.000 0.425 232 A N 4.035 127.042 122.820 0.312 0.000 2.295 232 A HA 0.860 5.180 4.320 -0.000 0.000 0.318 232 A C -0.114 177.548 177.584 0.129 0.000 1.134 232 A CA -0.465 51.679 52.037 0.178 0.000 0.827 232 A CB 1.285 20.288 19.000 0.007 0.000 1.136 232 A HN 0.765 nan 8.150 nan 0.000 0.493 233 T N 0.700 115.326 114.554 0.121 0.000 2.841 233 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 233 T C 0.018 174.750 174.700 0.054 0.000 0.991 233 T CA 0.007 62.186 62.100 0.131 0.000 0.966 233 T CB 1.498 70.597 68.868 0.385 0.000 0.962 233 T HN 1.034 nan 8.240 nan 0.000 0.438 234 G N 1.419 110.224 108.800 0.009 0.000 2.468 234 G HA2 0.507 4.467 3.960 -0.000 0.000 0.320 234 G HA3 0.507 4.467 3.960 -0.000 0.000 0.320 234 G C -0.197 174.661 174.900 -0.070 0.000 1.137 234 G CA -0.305 44.775 45.100 -0.034 0.000 0.984 234 G HN 0.875 nan 8.290 nan 0.000 0.462 235 C N 3.238 122.506 119.300 -0.053 0.000 2.358 235 C HA 0.556 5.015 4.460 -0.000 0.000 0.354 235 C C 1.841 176.726 174.990 -0.175 0.000 1.183 235 C CA -0.769 58.205 59.018 -0.074 0.000 2.150 235 C CB 1.761 29.533 27.740 0.054 0.000 2.361 235 C HN 0.811 nan 8.230 nan 0.000 0.535 236 K N 1.252 121.526 120.400 -0.210 0.000 2.211 236 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 236 K C 1.241 177.755 176.600 -0.143 0.000 1.050 236 K CA 2.308 58.442 56.287 -0.255 0.000 0.945 236 K CB -0.249 32.108 32.500 -0.237 0.000 0.732 236 K HN 0.925 nan 8.250 nan 0.000 0.451 237 D N -1.241 119.105 120.400 -0.090 0.000 2.350 237 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 237 D C 0.922 177.200 176.300 -0.037 0.000 0.968 237 D CA 0.965 54.932 54.000 -0.054 0.000 0.894 237 D CB -0.150 40.625 40.800 -0.042 0.000 0.909 237 D HN 0.264 nan 8.370 nan 0.000 0.520 238 G N -0.222 108.552 108.800 -0.044 0.000 2.207 238 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 238 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 238 G C -0.238 174.678 174.900 0.027 0.000 1.053 238 G CA -0.348 44.753 45.100 0.002 0.000 0.764 238 G HN 0.443 nan 8.290 nan 0.000 0.495 239 R N -0.736 119.760 120.500 -0.006 0.000 2.564 239 R HA 0.575 4.915 4.340 -0.000 0.000 0.284 239 R C 0.139 176.411 176.300 -0.047 0.000 1.031 239 R CA -0.899 55.187 56.100 -0.024 0.000 0.904 239 R CB 1.637 31.895 30.300 -0.069 0.000 1.199 239 R HN 0.242 nan 8.270 nan 0.000 0.443 240 I N 2.762 123.288 120.570 -0.073 0.000 2.472 240 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 240 I C 0.101 176.086 176.117 -0.219 0.000 1.016 240 I CA -0.473 60.744 61.300 -0.139 0.000 1.348 240 I CB 1.011 38.866 38.000 -0.242 0.000 1.417 240 I HN 0.368 nan 8.210 nan 0.000 0.521 241 R N 6.102 126.494 120.500 -0.179 0.000 2.574 241 R HA 0.685 5.025 4.340 -0.000 0.000 0.288 241 R C -1.328 174.810 176.300 -0.271 0.000 1.004 241 R CA -0.618 55.307 56.100 -0.291 0.000 0.895 241 R CB 2.295 32.495 30.300 -0.166 0.000 1.191 241 R HN 0.515 nan 8.270 nan 0.000 0.444 242 I N 3.572 123.841 120.570 -0.501 0.000 2.418 242 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 242 I C -0.939 174.932 176.117 -0.410 0.000 1.008 242 I CA -0.666 60.427 61.300 -0.345 0.000 1.104 242 I CB 1.079 38.741 38.000 -0.564 0.000 1.264 242 I HN 0.365 nan 8.210 nan 0.000 0.438 243 F N 4.805 124.678 119.950 -0.130 0.000 2.458 243 F HA 0.461 4.988 4.527 0.000 0.000 0.330 243 F C 0.390 176.146 175.800 -0.072 0.000 1.082 243 F CA -0.903 57.034 58.000 -0.105 0.000 0.995 243 F CB 1.366 40.288 39.000 -0.130 0.000 1.170 243 F HN 0.269 nan 8.300 nan 0.000 0.478 244 K N 4.294 124.782 120.400 0.146 0.000 2.473 244 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 244 K C -1.341 175.338 176.600 0.132 0.000 1.011 244 K CA -0.237 56.151 56.287 0.168 0.000 0.984 244 K CB 0.269 32.884 32.500 0.191 0.000 1.250 244 K HN 0.670 nan 8.250 nan 0.000 0.454 245 I N 3.990 124.598 120.570 0.064 0.000 2.301 245 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 245 I C -0.036 176.142 176.117 0.102 0.000 1.046 245 I CA -0.392 60.932 61.300 0.040 0.000 1.282 245 I CB 1.396 39.355 38.000 -0.067 0.000 1.409 245 I HN 0.424 nan 8.210 nan 0.000 0.484 246 T N 5.104 119.742 114.554 0.140 0.000 2.902 246 T HA 0.383 4.733 4.350 -0.000 0.000 0.283 246 T C -0.215 174.597 174.700 0.187 0.000 1.009 246 T CA -0.774 61.447 62.100 0.202 0.000 1.051 246 T CB 1.273 70.269 68.868 0.213 0.000 0.999 246 T HN 0.673 nan 8.240 nan 0.000 0.474 247 E N 1.640 121.997 120.200 0.262 0.000 2.186 247 E HA 0.460 4.809 4.350 -0.000 0.000 0.255 247 E C -0.339 176.474 176.600 0.355 0.000 0.881 247 E CA -0.991 55.566 56.400 0.262 0.000 0.752 247 E CB 1.283 31.103 29.700 0.199 0.000 1.176 247 E HN 0.371 nan 8.360 nan 0.000 0.421 291 N N 1.592 120.321 118.700 0.047 0.000 2.073 291 N HA 0.121 4.860 4.740 -0.000 0.000 0.227 291 N C -0.864 174.697 175.510 0.084 0.000 1.367 291 N CA -0.213 52.877 53.050 0.067 0.000 0.775 291 N CB 0.204 38.740 38.487 0.082 0.000 1.234 291 N HN 0.471 nan 8.380 nan 0.000 0.512 292 L N 1.318 122.583 121.223 0.069 0.000 2.309 292 L HA 0.441 4.781 4.340 -0.000 0.000 0.282 292 L C -0.172 176.733 176.870 0.058 0.000 1.036 292 L CA -0.495 54.389 54.840 0.073 0.000 0.806 292 L CB 1.962 44.059 42.059 0.062 0.000 1.220 292 L HN -0.055 nan 8.230 nan 0.000 0.429 293 Q N 2.206 122.048 119.800 0.070 0.000 2.312 293 Q HA 0.536 4.876 4.340 -0.000 0.000 0.263 293 Q C -1.272 174.763 176.000 0.057 0.000 0.995 293 Q CA -0.664 55.175 55.803 0.060 0.000 0.853 293 Q CB 3.069 31.849 28.738 0.070 0.000 1.300 293 Q HN 0.343 nan 8.270 nan 0.000 0.448 294 V N 2.652 122.597 119.914 0.051 0.000 2.378 294 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 294 V C -0.362 175.789 176.094 0.095 0.000 1.016 294 V CA -0.639 61.704 62.300 0.071 0.000 0.840 294 V CB 1.554 33.405 31.823 0.047 0.000 0.994 294 V HN 0.721 nan 8.190 nan 0.000 0.431 295 E N 2.948 123.210 120.200 0.104 0.000 2.191 295 E HA 0.492 4.841 4.350 -0.000 0.000 0.274 295 E C -1.275 175.326 176.600 0.001 0.000 0.948 295 E CA -1.039 55.392 56.400 0.051 0.000 0.802 295 E CB 2.744 32.462 29.700 0.031 0.000 1.137 295 E HN 0.467 nan 8.360 nan 0.000 0.397 296 L N 4.756 125.910 121.223 -0.115 0.000 2.255 296 L HA 0.219 4.559 4.340 -0.000 0.000 0.289 296 L C 0.013 176.722 176.870 -0.268 0.000 1.046 296 L CA 0.319 54.940 54.840 -0.366 0.000 0.816 296 L CB 0.323 42.163 42.059 -0.365 0.000 1.197 296 L HN 0.701 nan 8.230 nan 0.000 0.427 297 L N 1.881 122.938 121.223 -0.276 0.000 2.056 297 L HA 0.152 4.492 4.340 -0.000 0.000 0.202 297 L C 0.873 177.645 176.870 -0.164 0.000 1.086 297 L CA 0.600 55.359 54.840 -0.135 0.000 0.758 297 L CB -0.143 41.903 42.059 -0.022 0.000 0.912 297 L HN 0.611 nan 8.230 nan 0.000 0.446 298 S N -1.772 113.771 115.700 -0.262 0.000 2.798 298 S HA 0.507 4.977 4.470 -0.000 0.000 0.312 298 S C -0.942 173.366 174.600 -0.487 0.000 1.122 298 S CA -0.546 57.464 58.200 -0.316 0.000 0.949 298 S CB 2.463 65.552 63.200 -0.186 0.000 1.235 298 S HN 0.207 nan 8.310 nan 0.000 0.552 299 E N 0.462 120.253 120.200 -0.682 0.000 2.481 299 E HA 0.254 4.604 4.350 -0.000 0.000 0.301 299 E C -2.196 173.922 176.600 -0.802 0.000 0.948 299 E CA -0.427 55.626 56.400 -0.579 0.000 0.804 299 E CB 0.701 30.160 29.700 -0.401 0.000 1.265 299 E HN 0.703 nan 8.360 nan 0.000 0.406 300 H N 3.397 122.325 119.070 -0.238 0.000 2.782 300 H HA 0.145 4.700 4.556 -0.001 0.000 0.347 300 H C -0.478 174.816 175.328 -0.057 0.000 1.038 300 H CA -0.520 55.438 56.048 -0.149 0.000 1.255 300 H CB 1.763 31.357 29.762 -0.279 0.000 1.623 300 H HN 0.670 nan 8.280 nan 0.000 0.525 301 D N 1.182 121.646 120.400 0.105 0.000 2.354 301 D HA -0.081 4.558 4.640 -0.000 0.000 0.209 301 D C 0.171 176.544 176.300 0.121 0.000 1.015 301 D CA -0.038 54.015 54.000 0.088 0.000 0.867 301 D CB 0.231 41.059 40.800 0.047 0.000 0.933 301 D HN 0.340 nan 8.370 nan 0.000 0.520 302 D N 0.956 121.441 120.400 0.142 0.000 2.432 302 D HA -0.234 4.405 4.640 -0.000 0.000 0.200 302 D C 1.526 177.821 176.300 -0.008 0.000 1.021 302 D CA 1.251 55.291 54.000 0.066 0.000 0.936 302 D CB -0.247 40.606 40.800 0.089 0.000 0.881 302 D HN 0.441 nan 8.370 nan 0.000 0.459 303 H N -0.316 118.834 119.070 0.133 0.000 2.535 303 H HA 0.085 4.641 4.556 -0.000 0.000 0.273 303 H C 0.880 176.254 175.328 0.078 0.000 0.983 303 H CA 0.746 56.858 56.048 0.106 0.000 1.238 303 H CB 0.252 30.084 29.762 0.117 0.000 1.412 303 H HN 0.145 nan 8.280 nan 0.000 0.562 304 N N -0.356 118.445 118.700 0.169 0.000 2.690 304 N HA -0.175 4.564 4.740 -0.000 0.000 0.249 304 N C 1.059 176.631 175.510 0.103 0.000 1.125 304 N CA 1.020 54.136 53.050 0.109 0.000 0.794 304 N CB -1.143 37.396 38.487 0.088 0.000 1.152 304 N HN 0.573 nan 8.380 nan 0.000 0.571 305 G N -0.576 108.297 108.800 0.122 0.000 3.009 305 G HA2 0.414 4.373 3.960 -0.000 0.000 0.183 305 G HA3 0.414 4.373 3.960 -0.000 0.000 0.183 305 G C -0.998 173.940 174.900 0.063 0.000 1.613 305 G CA -0.153 45.007 45.100 0.099 0.000 0.910 305 G HN 0.171 nan 8.290 nan 0.000 0.785 306 E N -0.277 119.957 120.200 0.056 0.000 2.290 306 E HA 0.470 4.820 4.350 -0.000 0.000 0.274 306 E C -1.424 175.095 176.600 -0.134 0.000 0.889 306 E CA -0.602 55.740 56.400 -0.096 0.000 0.760 306 E CB 3.247 32.812 29.700 -0.223 0.000 1.206 306 E HN 0.122 nan 8.360 nan 0.000 0.419 307 V N 3.488 123.291 119.914 -0.185 0.000 2.405 307 V HA 0.044 4.164 4.120 -0.000 0.000 0.264 307 V C -0.027 175.938 176.094 -0.215 0.000 1.048 307 V CA 0.122 62.335 62.300 -0.145 0.000 0.966 307 V CB -0.068 31.714 31.823 -0.068 0.000 1.015 307 V HN 0.807 nan 8.190 nan 0.000 0.477 308 W N 2.491 123.742 121.300 -0.082 0.000 2.580 308 W HA 0.162 4.822 4.660 -0.001 0.000 0.287 308 W C 1.421 177.926 176.519 -0.023 0.000 1.175 308 W CA 0.555 57.875 57.345 -0.042 0.000 1.409 308 W CB 0.286 29.720 29.460 -0.044 0.000 1.101 308 W HN 0.515 nan 8.180 nan 0.000 0.558 309 S N 0.475 116.293 115.700 0.197 0.000 2.605 309 S HA 0.533 5.003 4.470 -0.000 0.000 0.308 309 S C -1.415 173.225 174.600 0.066 0.000 1.113 309 S CA -0.715 57.560 58.200 0.126 0.000 1.049 309 S CB 1.082 64.355 63.200 0.122 0.000 1.001 309 S HN -0.150 nan 8.310 nan 0.000 0.480 310 V N 4.770 124.710 119.914 0.043 0.000 2.444 310 V HA 0.837 4.956 4.120 -0.000 0.000 0.294 310 V C -0.442 175.638 176.094 -0.023 0.000 1.022 310 V CA -0.046 62.245 62.300 -0.016 0.000 0.850 310 V CB 1.553 33.346 31.823 -0.051 0.000 0.992 310 V HN 0.893 nan 8.190 nan 0.000 0.426 311 S N 5.625 121.282 115.700 -0.072 0.000 2.570 311 S HA 0.747 5.216 4.470 -0.000 0.000 0.286 311 S C -1.399 173.123 174.600 -0.130 0.000 1.099 311 S CA -0.578 57.609 58.200 -0.022 0.000 0.913 311 S CB 1.336 64.572 63.200 0.059 0.000 1.085 311 S HN 0.737 nan 8.310 nan 0.000 0.480 312 W N 2.425 123.793 121.300 0.114 0.000 2.497 312 W HA 0.484 5.143 4.660 -0.000 0.000 0.359 312 W C 0.930 177.501 176.519 0.087 0.000 1.131 312 W CA -0.565 56.850 57.345 0.116 0.000 1.280 312 W CB 0.694 30.230 29.460 0.126 0.000 1.319 312 W HN 0.669 nan 8.180 nan 0.000 0.626 313 N N 1.002 119.983 118.700 0.468 0.000 2.317 313 N HA 0.012 4.752 4.740 -0.000 0.000 0.245 313 N C 0.777 176.413 175.510 0.210 0.000 1.294 313 N CA -0.120 53.087 53.050 0.262 0.000 0.924 313 N CB 0.942 39.588 38.487 0.265 0.000 1.186 313 N HN 0.588 nan 8.380 nan 0.000 0.495 314 L N -0.872 120.415 121.223 0.106 0.000 2.554 314 L HA 0.204 4.544 4.340 -0.000 0.000 0.226 314 L C 1.434 178.335 176.870 0.051 0.000 1.137 314 L CA 1.076 55.949 54.840 0.056 0.000 0.863 314 L CB -0.495 41.551 42.059 -0.022 0.000 0.985 314 L HN 0.619 nan 8.230 nan 0.000 0.451 315 T N -4.717 109.883 114.554 0.076 0.000 3.145 315 T HA 0.463 4.813 4.350 -0.000 0.000 0.281 315 T C 1.135 175.874 174.700 0.065 0.000 1.003 315 T CA 0.063 62.197 62.100 0.056 0.000 0.901 315 T CB 0.038 68.940 68.868 0.058 0.000 1.112 315 T HN 0.573 nan 8.240 nan 0.000 0.535 316 G N 1.112 109.978 108.800 0.111 0.000 2.350 316 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.298 316 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.298 316 G C 0.424 175.464 174.900 0.234 0.000 1.037 316 G CA 0.587 45.739 45.100 0.087 0.000 1.074 316 G HN 0.545 nan 8.290 nan 0.000 0.511 317 T N -0.772 113.976 114.554 0.323 0.000 2.999 317 T HA 0.384 4.734 4.350 -0.000 0.000 0.247 317 T C 1.106 176.011 174.700 0.342 0.000 1.012 317 T CA 0.845 63.109 62.100 0.273 0.000 1.048 317 T CB 0.539 69.507 68.868 0.166 0.000 1.020 317 T HN 0.446 nan 8.240 nan 0.000 0.478 318 I N 1.380 122.176 120.570 0.376 0.000 2.689 318 I HA 0.607 4.777 4.170 -0.000 0.000 0.299 318 I C -1.584 174.667 176.117 0.222 0.000 1.059 318 I CA -1.321 60.152 61.300 0.288 0.000 1.055 318 I CB 2.606 40.705 38.000 0.165 0.000 1.243 318 I HN -0.009 nan 8.210 nan 0.000 0.425 319 L N 4.287 125.548 121.223 0.062 0.000 2.408 319 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 319 L C -0.378 176.518 176.870 0.044 0.000 0.986 319 L CA -0.002 54.656 54.840 -0.304 0.000 0.820 319 L CB 2.068 43.711 42.059 -0.694 0.000 1.303 319 L HN 0.711 nan 8.230 nan 0.000 0.411 320 S N 1.939 117.622 115.700 -0.028 0.000 2.501 320 S HA 0.919 5.388 4.470 -0.000 0.000 0.301 320 S C -0.660 174.022 174.600 0.136 0.000 1.096 320 S CA -0.192 58.071 58.200 0.104 0.000 1.063 320 S CB 1.551 64.781 63.200 0.050 0.000 1.042 320 S HN 0.888 nan 8.310 nan 0.000 0.494 321 S N 1.005 116.875 115.700 0.283 0.000 2.672 321 S HA 0.809 5.279 4.470 -0.000 0.000 0.291 321 S C -0.603 174.136 174.600 0.232 0.000 1.145 321 S CA -0.813 57.563 58.200 0.293 0.000 1.013 321 S CB 1.025 64.540 63.200 0.524 0.000 1.017 321 S HN 1.458 nan 8.310 nan 0.000 0.487 322 A N 2.436 125.263 122.820 0.011 0.000 2.365 322 A HA 1.039 5.358 4.320 -0.000 0.000 0.318 322 A C 0.319 177.796 177.584 -0.178 0.000 1.091 322 A CA -0.396 51.592 52.037 -0.083 0.000 0.763 322 A CB 1.427 20.438 19.000 0.018 0.000 1.248 322 A HN 1.608 nan 8.150 nan 0.000 0.442 323 G N -0.430 108.225 108.800 -0.241 0.000 2.815 323 G HA2 0.462 4.422 3.960 -0.000 0.000 0.305 323 G HA3 0.462 4.422 3.960 -0.000 0.000 0.305 323 G C -0.352 174.607 174.900 0.099 0.000 1.277 323 G CA -0.103 44.994 45.100 -0.005 0.000 0.795 323 G HN 0.400 nan 8.290 nan 0.000 0.528 324 D N 0.835 121.354 120.400 0.198 0.000 2.158 324 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 324 D C 1.763 178.114 176.300 0.085 0.000 0.995 324 D CA 1.641 55.727 54.000 0.143 0.000 0.846 324 D CB -0.067 40.835 40.800 0.171 0.000 0.941 324 D HN 0.571 nan 8.370 nan 0.000 0.456 325 D N 0.322 120.790 120.400 0.113 0.000 2.368 325 D HA -0.033 4.607 4.640 -0.000 0.000 0.250 325 D C 1.356 177.711 176.300 0.091 0.000 1.142 325 D CA 0.811 54.882 54.000 0.118 0.000 0.925 325 D CB -0.925 39.987 40.800 0.187 0.000 0.896 325 D HN 0.206 nan 8.370 nan 0.000 0.525 326 G N 0.457 109.288 108.800 0.052 0.000 2.352 326 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.295 326 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.295 326 G C 0.088 175.013 174.900 0.043 0.000 0.991 326 G CA 0.785 45.898 45.100 0.022 0.000 0.796 326 G HN 0.518 nan 8.290 nan 0.000 0.511 327 K N -1.121 119.341 120.400 0.103 0.000 2.267 327 K HA 0.678 4.998 4.320 -0.000 0.000 0.246 327 K C -0.631 176.089 176.600 0.201 0.000 0.954 327 K CA -0.998 55.367 56.287 0.130 0.000 0.824 327 K CB 2.917 35.502 32.500 0.141 0.000 1.167 327 K HN -0.029 nan 8.250 nan 0.000 0.431 328 V N 3.009 123.004 119.914 0.135 0.000 2.376 328 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 328 V C -0.554 175.589 176.094 0.083 0.000 1.015 328 V CA -0.802 61.582 62.300 0.139 0.000 0.834 328 V CB 1.219 33.080 31.823 0.063 0.000 1.001 328 V HN 0.646 nan 8.190 nan 0.000 0.428 329 R N 4.786 125.363 120.500 0.127 0.000 2.474 329 R HA 0.765 5.105 4.340 -0.000 0.000 0.295 329 R C -1.059 175.131 176.300 -0.184 0.000 0.980 329 R CA -0.573 55.434 56.100 -0.155 0.000 0.934 329 R CB 1.612 31.718 30.300 -0.323 0.000 1.101 329 R HN 0.551 nan 8.270 nan 0.000 0.469 330 L N 2.170 123.151 121.223 -0.403 0.000 2.329 330 L HA 0.553 4.892 4.340 -0.000 0.000 0.279 330 L C -1.068 175.537 176.870 -0.443 0.000 1.014 330 L CA -0.780 53.924 54.840 -0.227 0.000 0.814 330 L CB 1.208 43.204 42.059 -0.106 0.000 1.257 330 L HN 0.474 nan 8.230 nan 0.000 0.424 331 W N 2.034 123.339 121.300 0.007 0.000 2.761 331 W HA 0.692 5.351 4.660 -0.001 0.000 0.340 331 W C -0.175 176.419 176.519 0.124 0.000 1.072 331 W CA -0.665 56.725 57.345 0.076 0.000 1.215 331 W CB 1.640 31.197 29.460 0.161 0.000 1.420 331 W HN 0.249 nan 8.180 nan 0.000 0.519 332 K N 1.220 121.776 120.400 0.260 0.000 2.350 332 K HA 0.882 5.202 4.320 -0.000 0.000 0.241 332 K C -0.672 175.808 176.600 -0.199 0.000 0.994 332 K CA -0.722 55.613 56.287 0.080 0.000 0.839 332 K CB 1.786 34.307 32.500 0.035 0.000 1.244 332 K HN 0.537 nan 8.250 nan 0.000 0.443 333 A N 1.183 123.768 122.820 -0.392 0.000 2.303 333 A HA 0.517 4.837 4.320 -0.000 0.000 0.317 333 A C -0.478 176.961 177.584 -0.241 0.000 1.149 333 A CA -0.437 51.188 52.037 -0.686 0.000 0.822 333 A CB 0.858 19.465 19.000 -0.655 0.000 1.131 333 A HN 0.716 nan 8.150 nan 0.000 0.493 334 T N 0.190 114.641 114.554 -0.171 0.000 2.862 334 T HA 0.246 4.595 4.350 -0.000 0.000 0.276 334 T C 0.811 175.544 174.700 0.055 0.000 0.974 334 T CA 0.154 62.250 62.100 -0.007 0.000 0.966 334 T CB 0.362 69.251 68.868 0.035 0.000 1.072 334 T HN 0.542 nan 8.240 nan 0.000 0.538 335 Y N 1.428 121.714 120.300 -0.024 0.000 2.352 335 Y HA -0.108 4.441 4.550 -0.001 0.000 0.292 335 Y C 2.568 178.461 175.900 -0.012 0.000 1.136 335 Y CA 1.633 59.726 58.100 -0.012 0.000 1.227 335 Y CB -0.224 38.233 38.460 -0.005 0.000 0.991 335 Y HN 0.630 nan 8.280 nan 0.000 0.545 336 S N -1.329 114.422 115.700 0.085 0.000 2.558 336 S HA 0.030 4.500 4.470 -0.000 0.000 0.217 336 S C 0.858 175.453 174.600 -0.008 0.000 0.975 336 S CA 0.561 58.776 58.200 0.024 0.000 0.912 336 S CB -0.316 62.920 63.200 0.060 0.000 0.776 336 S HN 0.570 nan 8.310 nan 0.000 0.526 337 N N 0.814 119.508 118.700 -0.010 0.000 2.818 337 N HA -0.163 4.577 4.740 -0.000 0.000 0.250 337 N C -0.546 175.038 175.510 0.123 0.000 1.108 337 N CA 1.083 54.140 53.050 0.012 0.000 0.745 337 N CB -1.410 37.078 38.487 0.000 0.000 1.104 337 N HN 0.855 nan 8.380 nan 0.000 0.557 338 E N -0.418 119.847 120.200 0.109 0.000 2.250 338 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 338 E C -0.881 175.875 176.600 0.261 0.000 1.018 338 E CA -0.396 56.137 56.400 0.221 0.000 0.873 338 E CB 0.442 30.232 29.700 0.149 0.000 1.134 338 E HN 0.112 nan 8.360 nan 0.000 0.403 339 F N 2.087 122.149 119.950 0.185 0.000 2.420 339 F HA 0.447 4.974 4.527 -0.001 0.000 0.342 339 F C 0.332 176.321 175.800 0.316 0.000 1.113 339 F CA -0.549 57.597 58.000 0.244 0.000 1.059 339 F CB 1.584 40.697 39.000 0.190 0.000 1.128 339 F HN 0.308 nan 8.300 nan 0.000 0.475 340 K N 2.811 123.441 120.400 0.384 0.000 2.324 340 K HA 0.466 4.785 4.320 -0.000 0.000 0.253 340 K C -1.105 175.603 176.600 0.179 0.000 0.932 340 K CA -0.692 55.749 56.287 0.258 0.000 0.799 340 K CB 1.655 34.220 32.500 0.107 0.000 1.154 340 K HN 0.809 nan 8.250 nan 0.000 0.425 341 C N 6.261 125.464 119.300 -0.162 0.000 2.632 341 C HA 0.212 4.671 4.460 -0.000 0.000 0.415 341 C C 1.549 176.309 174.990 -0.382 0.000 1.332 341 C CA -0.374 58.187 59.018 -0.763 0.000 1.874 341 C CB -0.850 26.081 27.740 -1.348 0.000 2.596 341 C HN 1.015 nan 8.230 nan 0.000 0.590 342 M N 4.626 124.030 119.600 -0.327 0.000 2.534 342 M HA 0.270 4.750 4.480 -0.000 0.000 0.263 342 M C 0.488 176.674 176.300 -0.189 0.000 1.152 342 M CA 0.264 55.453 55.300 -0.186 0.000 1.145 342 M CB -0.291 32.246 32.600 -0.105 0.000 1.333 342 M HN 0.641 nan 8.290 nan 0.000 0.477 343 S N -0.511 115.040 115.700 -0.249 0.000 2.588 343 S HA 0.780 5.250 4.470 -0.000 0.000 0.269 343 S C -0.862 173.600 174.600 -0.230 0.000 1.157 343 S CA -0.930 57.154 58.200 -0.193 0.000 0.824 343 S CB 2.552 65.680 63.200 -0.119 0.000 1.126 343 S HN 0.049 nan 8.310 nan 0.000 0.464 344 V N 1.534 121.352 119.914 -0.159 0.000 2.668 344 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 344 V C -0.851 175.202 176.094 -0.070 0.000 1.071 344 V CA -0.528 61.692 62.300 -0.133 0.000 0.894 344 V CB 1.429 33.166 31.823 -0.144 0.000 1.008 344 V HN 0.910 nan 8.190 nan 0.000 0.425 345 I N 3.054 123.601 120.570 -0.039 0.000 2.676 345 I HA 0.750 4.920 4.170 -0.000 0.000 0.309 345 I C 0.483 176.600 176.117 -0.002 0.000 0.990 345 I CA -0.184 61.105 61.300 -0.018 0.000 1.168 345 I CB 2.194 40.188 38.000 -0.010 0.000 1.343 345 I HN 0.701 nan 8.210 nan 0.000 0.482 346 T N 1.723 116.275 114.554 -0.003 0.000 2.564 346 T HA 0.906 5.256 4.350 -0.000 0.000 0.265 346 T C -1.480 173.218 174.700 -0.004 0.000 0.908 346 T CA -0.035 62.067 62.100 0.003 0.000 1.166 346 T CB 1.648 70.517 68.868 0.001 0.000 1.497 346 T HN 0.911 nan 8.240 nan 0.000 0.484 347 A N 0.000 122.817 122.820 -0.005 0.000 2.254 347 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 347 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 347 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 347 A HN 0.000 nan 8.150 nan 0.000 0.486