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 1ptd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSVNELENW SKWMQPIPDS IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIRG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEDSFSS TFEKKYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNEP GGYNNFYWPD NETFTTTVNQ NANVTVQDKY DATA SEQUENCE KVSYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANYI KQKNPARVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 S N -1.458 114.264 115.700 0.037 0.000 2.612 2 S HA 0.383 4.853 4.470 -0.000 0.000 0.278 2 S C 0.633 175.255 174.600 0.037 0.000 1.082 2 S CA 1.094 59.316 58.200 0.035 0.000 1.185 2 S CB -0.290 62.926 63.200 0.027 0.000 1.077 2 S HN 1.858 nan 8.310 nan 0.000 0.585 3 S N 0.460 116.182 115.700 0.037 0.000 2.616 3 S HA 0.592 5.062 4.470 -0.000 0.000 0.277 3 S C 0.929 175.557 174.600 0.047 0.000 1.234 3 S CA -0.407 57.815 58.200 0.035 0.000 1.028 3 S CB 1.501 64.717 63.200 0.028 0.000 0.988 3 S HN 0.188 nan 8.310 nan 0.000 0.522 4 V N 3.921 123.860 119.914 0.041 0.000 2.951 4 V HA -0.057 4.063 4.120 -0.000 0.000 0.255 4 V C 2.094 178.217 176.094 0.049 0.000 1.088 4 V CA 1.758 64.087 62.300 0.048 0.000 1.109 4 V CB -1.101 30.743 31.823 0.035 0.000 0.724 4 V HN 0.981 nan 8.190 nan 0.000 0.471 5 N N 0.741 119.462 118.700 0.036 0.000 2.443 5 N HA -0.224 4.516 4.740 -0.000 0.000 0.184 5 N C 1.360 176.896 175.510 0.044 0.000 1.037 5 N CA 1.474 54.541 53.050 0.028 0.000 0.896 5 N CB -0.376 38.119 38.487 0.012 0.000 0.959 5 N HN 0.572 nan 8.380 nan 0.000 0.442 6 E N -0.361 119.879 120.200 0.067 0.000 2.511 6 E HA 0.051 4.401 4.350 -0.000 0.000 0.196 6 E C 1.041 177.739 176.600 0.164 0.000 1.066 6 E CA 0.225 56.683 56.400 0.096 0.000 0.871 6 E CB 0.032 29.785 29.700 0.089 0.000 0.863 6 E HN 0.524 nan 8.360 nan 0.000 0.520 7 L N 0.573 121.895 121.223 0.166 0.000 2.554 7 L HA 0.047 4.387 4.340 -0.000 0.000 0.225 7 L C 1.649 178.648 176.870 0.216 0.000 1.104 7 L CA 0.146 55.127 54.840 0.235 0.000 0.866 7 L CB 0.293 42.448 42.059 0.159 0.000 1.047 7 L HN -0.028 nan 8.230 nan 0.000 0.468 8 E N 0.121 120.396 120.200 0.125 0.000 2.481 8 E HA -0.025 4.324 4.350 -0.000 0.000 0.195 8 E C 0.277 176.839 176.600 -0.063 0.000 1.047 8 E CA 0.224 56.648 56.400 0.040 0.000 0.867 8 E CB -0.187 29.494 29.700 -0.032 0.000 0.858 8 E HN 0.196 nan 8.360 nan 0.000 0.513 9 N N 0.851 119.599 118.700 0.080 0.000 2.500 9 N HA -0.015 4.725 4.740 -0.000 0.000 0.236 9 N C 0.424 176.128 175.510 0.324 0.000 1.022 9 N CA -0.305 52.787 53.050 0.070 0.000 0.935 9 N CB 0.141 38.680 38.487 0.087 0.000 1.147 9 N HN -0.105 nan 8.380 nan 0.000 0.512 10 W N 2.033 123.417 121.300 0.140 0.000 2.335 10 W HA -0.092 4.568 4.660 -0.000 0.000 0.311 10 W C 1.889 178.599 176.519 0.319 0.000 1.213 10 W CA 0.544 58.023 57.345 0.223 0.000 1.274 10 W CB -1.421 28.083 29.460 0.074 0.000 1.148 10 W HN 0.478 nan 8.180 nan 0.000 0.498 11 S N -0.041 115.930 115.700 0.451 0.000 2.440 11 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 11 S C 1.257 176.058 174.600 0.335 0.000 1.010 11 S CA 1.490 59.935 58.200 0.410 0.000 0.972 11 S CB -0.283 63.074 63.200 0.261 0.000 0.774 11 S HN 0.355 nan 8.310 nan 0.000 0.501 12 K N 0.282 120.844 120.400 0.270 0.000 2.564 12 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 12 K C 1.186 177.893 176.600 0.178 0.000 1.086 12 K CA -0.219 56.160 56.287 0.154 0.000 1.062 12 K CB 0.167 32.715 32.500 0.079 0.000 0.849 12 K HN 0.500 nan 8.250 nan 0.000 0.529 13 W N 1.278 122.682 121.300 0.173 0.000 2.296 13 W HA -0.245 4.415 4.660 -0.000 0.000 0.296 13 W C 0.784 177.374 176.519 0.118 0.000 1.220 13 W CA 0.878 58.315 57.345 0.153 0.000 1.223 13 W CB -0.813 28.760 29.460 0.188 0.000 1.139 13 W HN 0.020 nan 8.180 nan 0.000 0.534 14 M N 1.151 120.600 119.600 -0.250 0.000 2.633 14 M HA -0.037 4.443 4.480 -0.000 0.000 0.226 14 M C 2.278 178.535 176.300 -0.073 0.000 1.137 14 M CA 0.881 56.004 55.300 -0.295 0.000 1.020 14 M CB -0.274 31.965 32.600 -0.601 0.000 1.675 14 M HN 0.156 nan 8.290 nan 0.000 0.500 15 Q N 1.822 121.626 119.800 0.006 0.000 2.096 15 Q HA -0.046 4.294 4.340 -0.000 0.000 0.197 15 Q C -0.800 175.226 176.000 0.044 0.000 0.964 15 Q CA 1.043 56.856 55.803 0.017 0.000 0.838 15 Q CB -0.361 28.393 28.738 0.027 0.000 0.906 15 Q HN 0.271 nan 8.270 nan 0.000 0.444 16 P HA -0.047 nan 4.420 nan 0.000 0.229 16 P C 0.085 177.437 177.300 0.086 0.000 1.160 16 P CA 0.698 63.849 63.100 0.085 0.000 0.777 16 P CB -0.002 31.764 31.700 0.109 0.000 0.814 17 I N 1.628 122.256 120.570 0.098 0.000 2.692 17 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 17 I C -2.020 174.138 176.117 0.068 0.000 1.159 17 I CA -2.034 59.325 61.300 0.099 0.000 1.423 17 I CB -0.176 37.895 38.000 0.118 0.000 1.380 17 I HN -0.206 nan 8.210 nan 0.000 0.580 18 P HA 0.081 nan 4.420 nan 0.000 0.271 18 P C -0.206 177.126 177.300 0.053 0.000 1.216 18 P CA -0.121 63.013 63.100 0.056 0.000 0.776 18 P CB 0.571 32.306 31.700 0.058 0.000 0.881 19 D N 0.518 120.942 120.400 0.041 0.000 2.271 19 D HA -0.147 4.493 4.640 -0.000 0.000 0.207 19 D C 1.263 177.592 176.300 0.048 0.000 0.983 19 D CA 1.585 55.608 54.000 0.037 0.000 0.878 19 D CB -0.205 40.612 40.800 0.029 0.000 0.920 19 D HN 0.323 nan 8.370 nan 0.000 0.479 20 S N -0.566 115.166 115.700 0.053 0.000 2.575 20 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 20 S C 0.641 175.286 174.600 0.075 0.000 0.966 20 S CA -0.379 57.857 58.200 0.059 0.000 0.911 20 S CB 0.352 63.582 63.200 0.051 0.000 0.780 20 S HN 0.011 nan 8.310 nan 0.000 0.514 21 I N 3.443 124.065 120.570 0.086 0.000 2.396 21 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 21 I C -2.577 173.620 176.117 0.133 0.000 1.056 21 I CA -3.260 58.105 61.300 0.108 0.000 1.365 21 I CB -0.230 37.842 38.000 0.119 0.000 1.407 21 I HN -0.095 nan 8.210 nan 0.000 0.509 22 P HA 0.135 nan 4.420 nan 0.000 0.269 22 P C 1.110 178.561 177.300 0.251 0.000 1.209 22 P CA -0.124 63.088 63.100 0.185 0.000 0.776 22 P CB 0.759 32.560 31.700 0.168 0.000 0.876 23 L N 1.833 123.252 121.223 0.327 0.000 2.275 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 23 L C 2.212 179.476 176.870 0.657 0.000 1.119 23 L CA 1.330 56.438 54.840 0.446 0.000 0.790 23 L CB -0.756 41.596 42.059 0.489 0.000 0.919 23 L HN 0.458 nan 8.230 nan 0.000 0.443 24 A N 0.046 123.141 122.820 0.457 0.000 1.865 24 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 24 A C 2.451 180.167 177.584 0.219 0.000 1.191 24 A CA 1.388 53.550 52.037 0.208 0.000 0.623 24 A CB -0.464 18.575 19.000 0.064 0.000 0.826 24 A HN 0.238 nan 8.150 nan 0.000 0.444 25 R N -0.325 120.314 120.500 0.232 0.000 2.120 25 R HA 0.008 4.347 4.340 -0.000 0.000 0.234 25 R C 0.491 176.952 176.300 0.268 0.000 1.123 25 R CA 0.446 56.670 56.100 0.206 0.000 0.975 25 R CB -0.574 29.825 30.300 0.164 0.000 0.866 25 R HN 0.582 nan 8.270 nan 0.000 0.446 26 I N 0.889 121.677 120.570 0.364 0.000 2.993 26 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 26 I C 0.352 176.749 176.117 0.466 0.000 1.215 26 I CA 0.518 62.054 61.300 0.392 0.000 1.393 26 I CB 0.626 38.859 38.000 0.389 0.000 1.371 26 I HN -0.103 nan 8.210 nan 0.000 0.602 27 S N 5.427 121.354 115.700 0.379 0.000 2.433 27 S HA 0.601 5.071 4.470 -0.000 0.000 0.310 27 S C -0.357 174.415 174.600 0.286 0.000 1.097 27 S CA -0.463 57.919 58.200 0.303 0.000 1.103 27 S CB 0.625 63.901 63.200 0.127 0.000 0.992 27 S HN 0.294 nan 8.310 nan 0.000 0.469 28 I N 5.034 125.775 120.570 0.285 0.000 2.447 28 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 28 I C -2.537 173.614 176.117 0.057 0.000 1.023 28 I CA -2.537 58.879 61.300 0.192 0.000 1.083 28 I CB 2.293 40.253 38.000 -0.066 0.000 1.245 28 I HN 0.323 nan 8.210 nan 0.000 0.434 29 P HA 0.311 nan 4.420 nan 0.000 0.274 29 P C -0.274 176.976 177.300 -0.084 0.000 1.231 29 P CA -0.218 62.862 63.100 -0.033 0.000 0.790 29 P CB 0.949 32.616 31.700 -0.055 0.000 0.951 30 G N -0.346 108.373 108.800 -0.134 0.000 2.690 30 G HA2 0.644 4.604 3.960 -0.000 0.000 0.291 30 G HA3 0.644 4.604 3.960 -0.000 0.000 0.291 30 G C -1.439 173.324 174.900 -0.227 0.000 1.403 30 G CA -0.640 44.312 45.100 -0.247 0.000 0.864 30 G HN 0.545 nan 8.290 nan 0.000 0.480 31 T N -2.016 112.358 114.554 -0.301 0.000 2.841 31 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 31 T C -0.499 174.203 174.700 0.003 0.000 1.000 31 T CA -0.751 61.268 62.100 -0.134 0.000 0.977 31 T CB 1.608 70.376 68.868 -0.167 0.000 0.979 31 T HN 0.711 nan 8.240 nan 0.000 0.446 32 H N 2.586 121.679 119.070 0.038 0.000 2.548 32 H HA 0.180 4.736 4.556 -0.000 0.000 0.331 32 H C -0.435 174.955 175.328 0.103 0.000 1.093 32 H CA 0.290 56.426 56.048 0.148 0.000 1.367 32 H CB 0.474 30.384 29.762 0.246 0.000 1.455 32 H HN 0.830 nan 8.280 nan 0.000 0.519 33 D N 3.625 123.722 120.400 -0.504 0.000 2.740 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 33 D C 1.120 177.372 176.300 -0.080 0.000 1.194 33 D CA 1.161 54.964 54.000 -0.328 0.000 0.673 33 D CB -0.938 39.621 40.800 -0.400 0.000 0.995 33 D HN 0.607 nan 8.370 nan 0.000 0.411 34 S N -0.627 115.095 115.700 0.036 0.000 2.387 34 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 34 S C 1.983 176.663 174.600 0.133 0.000 1.035 34 S CA 1.230 59.524 58.200 0.156 0.000 1.014 34 S CB 0.062 63.528 63.200 0.443 0.000 0.836 34 S HN 0.604 nan 8.310 nan 0.000 0.466 35 G N 1.354 110.271 108.800 0.194 0.000 3.262 35 G HA2 0.148 4.108 3.960 -0.000 0.000 0.228 35 G HA3 0.148 4.108 3.960 -0.000 0.000 0.228 35 G C 0.896 175.684 174.900 -0.188 0.000 1.197 35 G CA 0.539 45.706 45.100 0.113 0.000 0.819 35 G HN 0.595 nan 8.290 nan 0.000 0.531 36 T N -1.454 113.038 114.554 -0.104 0.000 3.144 36 T HA 0.062 4.412 4.350 -0.000 0.000 0.249 36 T C 1.774 176.358 174.700 -0.194 0.000 1.089 36 T CA -0.148 61.867 62.100 -0.141 0.000 0.989 36 T CB -0.555 68.299 68.868 -0.024 0.000 0.992 36 T HN 0.365 nan 8.240 nan 0.000 0.540 37 F N 1.425 121.260 119.950 -0.191 0.000 2.546 37 F HA 0.349 4.876 4.527 -0.000 0.000 0.298 37 F C 1.624 177.330 175.800 -0.157 0.000 1.120 37 F CA -0.017 57.855 58.000 -0.214 0.000 1.456 37 F CB -0.529 38.307 39.000 -0.273 0.000 1.088 37 F HN 0.076 nan 8.300 nan 0.000 0.572 38 K N 0.712 120.824 120.400 -0.480 0.000 2.353 38 K HA 0.285 4.605 4.320 -0.000 0.000 0.195 38 K C 0.221 176.693 176.600 -0.213 0.000 1.031 38 K CA -0.147 55.969 56.287 -0.285 0.000 1.079 38 K CB 0.261 32.560 32.500 -0.335 0.000 0.857 38 K HN 0.273 nan 8.250 nan 0.000 0.535 39 L N 2.981 124.089 121.223 -0.191 0.000 2.565 39 L HA -0.018 4.322 4.340 -0.000 0.000 0.275 39 L C 1.140 177.941 176.870 -0.115 0.000 1.137 39 L CA 0.353 55.108 54.840 -0.142 0.000 0.915 39 L CB 0.280 42.276 42.059 -0.105 0.000 1.232 39 L HN 0.285 nan 8.230 nan 0.000 0.473 40 Q N 1.100 120.825 119.800 -0.124 0.000 2.140 40 Q HA 0.160 4.499 4.340 -0.000 0.000 0.227 40 Q C -0.268 175.683 176.000 -0.082 0.000 0.798 40 Q CA -0.406 55.339 55.803 -0.096 0.000 0.987 40 Q CB 0.488 29.168 28.738 -0.097 0.000 1.161 40 Q HN 0.496 nan 8.270 nan 0.000 0.480 41 N N 3.446 122.093 118.700 -0.088 0.000 2.402 41 N HA 0.074 4.814 4.740 -0.000 0.000 0.259 41 N C -2.090 173.399 175.510 -0.035 0.000 1.167 41 N CA -0.895 52.116 53.050 -0.065 0.000 0.949 41 N CB 1.067 39.513 38.487 -0.068 0.000 1.212 41 N HN 0.097 nan 8.380 nan 0.000 0.493 42 P HA -0.294 nan 4.420 nan 0.000 0.218 42 P C 1.421 178.734 177.300 0.021 0.000 1.018 42 P CA 1.527 64.615 63.100 -0.019 0.000 1.016 42 P CB 0.198 31.881 31.700 -0.027 0.000 0.748 43 I N -1.734 118.865 120.570 0.048 0.000 2.454 43 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 43 I C 2.251 178.504 176.117 0.227 0.000 1.156 43 I CA 1.464 62.854 61.300 0.150 0.000 1.433 43 I CB -0.562 37.507 38.000 0.116 0.000 1.082 43 I HN 0.040 nan 8.210 nan 0.000 0.432 44 K N 0.621 121.074 120.400 0.088 0.000 2.026 44 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 44 K C 2.155 178.804 176.600 0.082 0.000 1.048 44 K CA 1.286 57.607 56.287 0.056 0.000 0.929 44 K CB -0.185 32.306 32.500 -0.015 0.000 0.713 44 K HN 0.403 nan 8.250 nan 0.000 0.439 45 Q N 0.469 120.296 119.800 0.045 0.000 2.045 45 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 45 Q C 2.221 178.253 176.000 0.053 0.000 0.991 45 Q CA 2.155 57.976 55.803 0.030 0.000 0.851 45 Q CB -0.491 28.245 28.738 -0.003 0.000 0.911 45 Q HN 0.317 nan 8.270 nan 0.000 0.418 46 V N -3.236 116.696 119.914 0.030 0.000 2.867 46 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 46 V C 1.148 177.086 176.094 -0.260 0.000 1.099 46 V CA 1.396 63.631 62.300 -0.108 0.000 1.122 46 V CB -0.841 30.854 31.823 -0.213 0.000 0.708 46 V HN 0.319 nan 8.190 nan 0.000 0.490 47 W N 0.989 122.280 121.300 -0.015 0.000 3.203 47 W HA 0.541 5.201 4.660 -0.000 0.000 0.255 47 W C 2.662 179.092 176.519 -0.149 0.000 0.959 47 W CA 0.713 58.035 57.345 -0.039 0.000 2.066 47 W CB -0.969 28.444 29.460 -0.078 0.000 1.143 47 W HN 0.106 nan 8.180 nan 0.000 0.595 48 G N 0.783 109.534 108.800 -0.082 0.000 2.414 48 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 48 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 48 G C 0.868 175.695 174.900 -0.121 0.000 1.188 48 G CA 0.148 44.928 45.100 -0.534 0.000 0.783 48 G HN 0.012 nan 8.290 nan 0.000 0.537 49 M N 2.787 122.385 119.600 -0.003 0.000 2.501 49 M HA 0.061 4.541 4.480 -0.000 0.000 0.363 49 M C 1.383 177.762 176.300 0.133 0.000 1.708 49 M CA 0.963 56.297 55.300 0.056 0.000 1.078 49 M CB 0.531 33.169 32.600 0.064 0.000 2.107 49 M HN 0.251 nan 8.290 nan 0.000 0.466 50 T N 1.549 116.090 114.554 -0.021 0.000 3.043 50 T HA 0.319 4.669 4.350 -0.000 0.000 0.272 50 T C 0.178 174.479 174.700 -0.664 0.000 0.990 50 T CA -0.304 61.714 62.100 -0.137 0.000 0.897 50 T CB 0.537 69.491 68.868 0.143 0.000 1.111 50 T HN 0.655 nan 8.240 nan 0.000 0.529 51 Q N 0.686 120.123 119.800 -0.604 0.000 2.511 51 Q HA 0.373 4.713 4.340 -0.000 0.000 0.289 51 Q C -0.381 175.376 176.000 -0.406 0.000 1.021 51 Q CA -0.446 55.034 55.803 -0.538 0.000 0.785 51 Q CB 2.179 30.789 28.738 -0.213 0.000 1.472 51 Q HN 0.619 nan 8.270 nan 0.000 0.411 52 E N -0.999 118.970 120.200 -0.385 0.000 2.641 52 E HA 0.210 4.560 4.350 -0.000 0.000 0.224 52 E C -0.669 175.498 176.600 -0.722 0.000 0.951 52 E CA 0.045 56.165 56.400 -0.468 0.000 1.102 52 E CB 0.688 30.076 29.700 -0.521 0.000 1.091 52 E HN 0.363 nan 8.360 nan 0.000 0.507 53 Y N 1.989 122.055 120.300 -0.389 0.000 2.602 53 Y HA 0.291 4.840 4.550 -0.000 0.000 0.342 53 Y C -0.066 175.409 175.900 -0.708 0.000 1.029 53 Y CA -1.665 56.075 58.100 -0.599 0.000 1.080 53 Y CB 1.042 38.745 38.460 -1.260 0.000 1.284 53 Y HN -0.015 nan 8.280 nan 0.000 0.485 54 D N -0.694 119.358 120.400 -0.578 0.000 2.358 54 D HA 0.037 4.676 4.640 -0.000 0.000 0.244 54 D C 0.492 176.420 176.300 -0.620 0.000 1.163 54 D CA -0.242 53.072 54.000 -1.144 0.000 0.945 54 D CB 0.410 40.810 40.800 -0.666 0.000 1.152 54 D HN 0.369 nan 8.370 nan 0.000 0.451 55 F N -0.976 118.713 119.950 -0.435 0.000 2.271 55 F HA -0.122 4.405 4.527 -0.000 0.000 0.302 55 F C 2.449 178.220 175.800 -0.048 0.000 1.063 55 F CA 1.129 59.093 58.000 -0.061 0.000 1.362 55 F CB -0.468 38.537 39.000 0.009 0.000 1.060 55 F HN 0.292 nan 8.300 nan 0.000 0.521 56 R N -0.701 119.865 120.500 0.111 0.000 2.090 56 R HA -0.094 4.246 4.340 -0.000 0.000 0.219 56 R C 2.098 178.460 176.300 0.103 0.000 1.100 56 R CA 1.012 57.170 56.100 0.098 0.000 0.991 56 R CB -1.302 29.066 30.300 0.114 0.000 0.893 56 R HN 0.320 nan 8.270 nan 0.000 0.443 57 Y N 1.442 121.697 120.300 -0.075 0.000 2.165 57 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 57 Y C 1.830 177.611 175.900 -0.197 0.000 1.155 57 Y CA 2.217 60.217 58.100 -0.166 0.000 1.164 57 Y CB -0.109 38.169 38.460 -0.303 0.000 0.978 57 Y HN 0.204 nan 8.280 nan 0.000 0.513 58 Q N -0.587 119.311 119.800 0.163 0.000 2.084 58 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 58 Q C 2.347 178.409 176.000 0.104 0.000 0.978 58 Q CA 2.067 57.949 55.803 0.131 0.000 0.844 58 Q CB -0.239 28.657 28.738 0.264 0.000 0.898 58 Q HN 0.553 nan 8.270 nan 0.000 0.426 59 M N 0.297 119.950 119.600 0.090 0.000 2.200 59 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 59 M C 0.861 177.122 176.300 -0.067 0.000 1.066 59 M CA 0.970 56.182 55.300 -0.146 0.000 1.127 59 M CB 0.296 32.471 32.600 -0.709 0.000 1.379 59 M HN -0.002 nan 8.290 nan 0.000 0.420 60 D N -0.954 119.504 120.400 0.096 0.000 2.363 60 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 60 D C 0.502 176.993 176.300 0.318 0.000 1.020 60 D CA 0.902 55.061 54.000 0.265 0.000 0.892 60 D CB -0.069 40.873 40.800 0.236 0.000 0.900 60 D HN 0.378 nan 8.370 nan 0.000 0.531 61 H N -1.197 117.809 119.070 -0.107 0.000 2.528 61 H HA 0.334 4.890 4.556 -0.000 0.000 0.282 61 H C 1.552 176.594 175.328 -0.477 0.000 1.097 61 H CA 0.205 56.010 56.048 -0.406 0.000 1.121 61 H CB 0.665 29.960 29.762 -0.778 0.000 1.590 61 H HN 0.109 nan 8.280 nan 0.000 0.553 62 G N 0.018 108.837 108.800 0.031 0.000 2.199 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 62 G C 0.673 175.721 174.900 0.246 0.000 0.982 62 G CA 0.096 45.313 45.100 0.194 0.000 0.632 62 G HN 0.693 nan 8.290 nan 0.000 0.529 63 A N 0.067 122.915 122.820 0.046 0.000 2.488 63 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 63 A C 1.249 178.896 177.584 0.106 0.000 1.083 63 A CA 0.528 52.544 52.037 -0.035 0.000 0.768 63 A CB 0.250 19.106 19.000 -0.240 0.000 1.017 63 A HN 0.295 nan 8.150 nan 0.000 0.496 64 R N 1.438 121.983 120.500 0.076 0.000 2.549 64 R HA 0.362 4.702 4.340 -0.000 0.000 0.344 64 R C -0.780 175.583 176.300 0.106 0.000 0.979 64 R CA 0.298 56.506 56.100 0.181 0.000 1.140 64 R CB 0.039 30.403 30.300 0.108 0.000 1.377 64 R HN 0.731 nan 8.270 nan 0.000 0.541 65 I N 0.704 121.164 120.570 -0.182 0.000 2.533 65 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 65 I C -1.195 174.655 176.117 -0.445 0.000 1.056 65 I CA -0.820 60.393 61.300 -0.146 0.000 1.057 65 I CB 2.017 39.893 38.000 -0.207 0.000 1.240 65 I HN -0.243 nan 8.210 nan 0.000 0.423 66 F N 3.148 123.110 119.950 0.020 0.000 2.518 66 F HA 0.293 4.819 4.527 -0.000 0.000 0.323 66 F C 0.005 175.764 175.800 -0.067 0.000 1.129 66 F CA -0.901 57.088 58.000 -0.018 0.000 0.920 66 F CB 1.482 40.428 39.000 -0.089 0.000 1.160 66 F HN 0.317 nan 8.300 nan 0.000 0.440 67 D N 3.960 124.388 120.400 0.047 0.000 2.422 67 D HA 0.290 4.930 4.640 -0.000 0.000 0.227 67 D C -0.730 175.554 176.300 -0.026 0.000 1.190 67 D CA -0.023 53.994 54.000 0.029 0.000 0.905 67 D CB 0.263 41.102 40.800 0.066 0.000 1.034 67 D HN 0.144 nan 8.370 nan 0.000 0.507 68 I N 4.466 124.983 120.570 -0.087 0.000 2.354 68 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 68 I C 0.151 176.204 176.117 -0.107 0.000 0.989 68 I CA -0.764 60.462 61.300 -0.122 0.000 1.188 68 I CB 1.072 38.921 38.000 -0.252 0.000 1.342 68 I HN 0.198 nan 8.210 nan 0.000 0.457 69 R N 4.588 125.043 120.500 -0.075 0.000 2.439 69 R HA 0.714 5.054 4.340 -0.000 0.000 0.310 69 R C -0.028 176.273 176.300 0.001 0.000 0.955 69 R CA -0.627 55.423 56.100 -0.083 0.000 0.853 69 R CB 1.981 32.213 30.300 -0.114 0.000 1.171 69 R HN 0.822 nan 8.270 nan 0.000 0.449 70 G N 0.959 109.772 108.800 0.020 0.000 2.685 70 G HA2 0.716 4.676 3.960 -0.000 0.000 0.298 70 G HA3 0.716 4.676 3.960 -0.000 0.000 0.298 70 G C -1.095 173.892 174.900 0.145 0.000 1.277 70 G CA -0.543 44.635 45.100 0.129 0.000 0.986 70 G HN 0.327 nan 8.290 nan 0.000 0.487 71 R N 0.147 120.738 120.500 0.153 0.000 2.584 71 R HA 0.337 4.677 4.340 -0.000 0.000 0.276 71 R C -1.637 174.701 176.300 0.063 0.000 1.046 71 R CA -0.749 55.374 56.100 0.039 0.000 0.906 71 R CB 1.992 32.101 30.300 -0.318 0.000 1.215 71 R HN 0.467 nan 8.270 nan 0.000 0.449 72 L N 4.892 126.155 121.223 0.066 0.000 2.281 72 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 72 L C 0.365 177.221 176.870 -0.024 0.000 1.074 72 L CA 0.036 54.880 54.840 0.007 0.000 0.817 72 L CB 1.376 43.439 42.059 0.007 0.000 1.168 72 L HN 0.883 nan 8.230 nan 0.000 0.434 73 T N -0.210 114.337 114.554 -0.012 0.000 2.867 73 T HA 0.195 4.544 4.350 -0.000 0.000 0.286 73 T C 0.798 175.484 174.700 -0.024 0.000 1.022 73 T CA -0.745 61.340 62.100 -0.026 0.000 0.933 73 T CB 1.027 69.885 68.868 -0.018 0.000 1.280 73 T HN 0.481 nan 8.240 nan 0.000 0.566 74 D N 0.594 120.976 120.400 -0.029 0.000 2.117 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 74 D C 1.480 177.772 176.300 -0.013 0.000 0.982 74 D CA 1.080 55.065 54.000 -0.024 0.000 0.828 74 D CB -0.366 40.418 40.800 -0.027 0.000 0.967 74 D HN 0.575 nan 8.370 nan 0.000 0.464 75 D N 1.024 121.420 120.400 -0.007 0.000 2.403 75 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 75 D C 0.197 176.508 176.300 0.018 0.000 0.995 75 D CA 0.305 54.309 54.000 0.007 0.000 0.928 75 D CB -0.343 40.467 40.800 0.016 0.000 0.887 75 D HN 0.202 nan 8.370 nan 0.000 0.529 76 N N 0.580 119.288 118.700 0.012 0.000 2.740 76 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 76 N C -0.490 175.049 175.510 0.050 0.000 1.062 76 N CA 1.228 54.287 53.050 0.015 0.000 0.704 76 N CB -1.316 37.173 38.487 0.003 0.000 0.968 76 N HN 0.406 nan 8.380 nan 0.000 0.547 77 T N -2.636 111.964 114.554 0.076 0.000 2.901 77 T HA 0.757 5.106 4.350 -0.000 0.000 0.293 77 T C 0.145 174.909 174.700 0.106 0.000 1.084 77 T CA -0.781 61.415 62.100 0.161 0.000 1.008 77 T CB 2.287 71.272 68.868 0.196 0.000 1.170 77 T HN 0.090 nan 8.240 nan 0.000 0.509 78 I N 2.103 122.731 120.570 0.097 0.000 2.353 78 I HA 0.519 4.689 4.170 -0.000 0.000 0.293 78 I C 0.234 176.389 176.117 0.063 0.000 0.992 78 I CA -0.649 60.635 61.300 -0.026 0.000 1.268 78 I CB 1.549 39.386 38.000 -0.272 0.000 1.387 78 I HN 0.704 nan 8.210 nan 0.000 0.478 79 V N 4.573 124.566 119.914 0.131 0.000 3.166 79 V HA 0.594 4.714 4.120 -0.000 0.000 0.317 79 V C -0.386 175.842 176.094 0.225 0.000 1.136 79 V CA -1.128 61.307 62.300 0.226 0.000 1.035 79 V CB 1.765 33.814 31.823 0.376 0.000 1.110 79 V HN 0.411 nan 8.190 nan 0.000 0.450 80 L N 1.340 122.684 121.223 0.202 0.000 2.272 80 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 80 L C -0.674 176.291 176.870 0.158 0.000 1.032 80 L CA -0.251 54.676 54.840 0.144 0.000 0.810 80 L CB 0.814 42.925 42.059 0.087 0.000 1.205 80 L HN 0.717 nan 8.230 nan 0.000 0.422 81 H N 0.263 119.359 119.070 0.043 0.000 2.621 81 H HA 0.352 4.908 4.556 -0.000 0.000 0.360 81 H C -1.024 174.306 175.328 0.004 0.000 1.163 81 H CA -0.574 55.507 56.048 0.055 0.000 1.194 81 H CB 1.716 31.529 29.762 0.086 0.000 1.649 81 H HN 0.509 nan 8.280 nan 0.000 0.532 82 H N 2.227 121.235 119.070 -0.104 0.000 2.632 82 H HA 0.417 4.973 4.556 -0.000 0.000 0.258 82 H C 0.879 176.161 175.328 -0.077 0.000 1.278 82 H CA 0.478 56.484 56.048 -0.070 0.000 1.352 82 H CB -0.474 29.245 29.762 -0.072 0.000 1.418 82 H HN 0.957 nan 8.280 nan 0.000 0.513 83 G N 4.674 113.426 108.800 -0.080 0.000 2.536 83 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.277 83 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.277 83 G C -1.474 173.291 174.900 -0.225 0.000 1.155 83 G CA 0.081 45.127 45.100 -0.090 0.000 0.960 83 G HN 0.596 nan 8.290 nan 0.000 0.544 84 P HA 0.266 nan 4.420 nan 0.000 0.259 84 P C 0.789 178.006 177.300 -0.138 0.000 1.233 84 P CA 0.765 63.489 63.100 -0.627 0.000 0.827 84 P CB -0.005 31.349 31.700 -0.577 0.000 1.154 85 L N -1.866 119.267 121.223 -0.151 0.000 2.312 85 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 85 L C -0.002 176.612 176.870 -0.427 0.000 1.070 85 L CA -1.372 53.366 54.840 -0.170 0.000 0.805 85 L CB 0.110 42.125 42.059 -0.074 0.000 1.174 85 L HN -0.253 nan 8.230 nan 0.000 0.434 86 Y N 4.054 124.039 120.300 -0.526 0.000 2.436 86 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 86 Y C -0.306 175.466 175.900 -0.214 0.000 1.049 86 Y CA -0.452 57.320 58.100 -0.546 0.000 1.294 86 Y CB 0.530 38.781 38.460 -0.348 0.000 1.179 86 Y HN 0.630 nan 8.280 nan 0.000 0.520 87 L N 6.002 126.890 121.223 -0.559 0.000 2.466 87 L HA 0.081 4.421 4.340 -0.000 0.000 0.257 87 L C -0.505 175.890 176.870 -0.792 0.000 1.189 87 L CA -0.750 53.852 54.840 -0.397 0.000 0.813 87 L CB 0.324 42.210 42.059 -0.288 0.000 1.118 87 L HN 0.585 nan 8.230 nan 0.000 0.471 88 Y N 1.267 121.191 120.300 -0.627 0.000 2.832 88 Y HA 0.405 4.955 4.550 -0.000 0.000 0.372 88 Y C -0.182 175.519 175.900 -0.331 0.000 1.238 88 Y CA -0.370 57.386 58.100 -0.574 0.000 1.713 88 Y CB 0.056 38.369 38.460 -0.245 0.000 1.809 88 Y HN 0.100 nan 8.280 nan 0.000 0.472 89 V N -0.251 119.492 119.914 -0.284 0.000 3.147 89 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 89 V C -0.176 175.958 176.094 0.067 0.000 1.209 89 V CA -1.037 61.259 62.300 -0.006 0.000 1.023 89 V CB 2.549 34.400 31.823 0.047 0.000 1.059 89 V HN 0.372 nan 8.190 nan 0.000 0.435 90 T N -0.731 113.930 114.554 0.179 0.000 2.907 90 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 90 T C 0.753 175.569 174.700 0.195 0.000 1.066 90 T CA -0.612 61.608 62.100 0.200 0.000 1.012 90 T CB 1.698 70.711 68.868 0.242 0.000 1.184 90 T HN 0.452 nan 8.240 nan 0.000 0.522 91 L N -0.047 121.258 121.223 0.137 0.000 2.017 91 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 91 L C 2.574 179.547 176.870 0.172 0.000 1.073 91 L CA 1.836 56.723 54.840 0.077 0.000 0.745 91 L CB -0.698 41.240 42.059 -0.202 0.000 0.894 91 L HN 0.872 nan 8.230 nan 0.000 0.432 92 H N -0.638 118.624 119.070 0.321 0.000 2.319 92 H HA -0.273 4.283 4.556 -0.000 0.000 0.297 92 H C 2.195 177.609 175.328 0.143 0.000 1.097 92 H CA 2.006 58.217 56.048 0.270 0.000 1.285 92 H CB 0.142 30.029 29.762 0.209 0.000 1.368 92 H HN 0.364 nan 8.280 nan 0.000 0.495 93 E N -0.139 120.216 120.200 0.257 0.000 2.118 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 93 E C 1.742 178.356 176.600 0.023 0.000 0.992 93 E CA 1.066 57.572 56.400 0.175 0.000 0.804 93 E CB -0.097 29.748 29.700 0.242 0.000 0.741 93 E HN 0.421 nan 8.360 nan 0.000 0.458 94 F N 1.228 121.087 119.950 -0.151 0.000 2.074 94 F HA -0.088 4.439 4.527 -0.000 0.000 0.293 94 F C 1.915 177.551 175.800 -0.273 0.000 1.116 94 F CA 1.455 59.150 58.000 -0.510 0.000 1.212 94 F CB -0.395 38.289 39.000 -0.527 0.000 0.998 94 F HN -0.035 nan 8.300 nan 0.000 0.471 95 I N 0.900 121.281 120.570 -0.316 0.000 2.300 95 I HA -0.381 3.789 4.170 -0.000 0.000 0.252 95 I C 1.847 177.804 176.117 -0.267 0.000 1.119 95 I CA 1.353 62.499 61.300 -0.257 0.000 1.384 95 I CB -0.800 37.291 38.000 0.151 0.000 1.062 95 I HN 0.308 nan 8.210 nan 0.000 0.426 96 N N 0.634 119.233 118.700 -0.169 0.000 2.173 96 N HA -0.112 4.627 4.740 -0.000 0.000 0.184 96 N C 1.757 177.164 175.510 -0.172 0.000 1.025 96 N CA 0.971 53.953 53.050 -0.112 0.000 0.852 96 N CB -0.242 38.232 38.487 -0.022 0.000 0.998 96 N HN 0.356 nan 8.380 nan 0.000 0.427 97 E N 1.498 121.557 120.200 -0.236 0.000 2.118 97 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 97 E C 1.849 178.289 176.600 -0.266 0.000 0.992 97 E CA 0.810 57.090 56.400 -0.201 0.000 0.804 97 E CB -0.284 29.303 29.700 -0.188 0.000 0.741 97 E HN 0.323 nan 8.360 nan 0.000 0.458 98 A N 1.378 123.865 122.820 -0.555 0.000 1.972 98 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 98 A C 2.066 179.547 177.584 -0.172 0.000 1.169 98 A CA 1.381 53.150 52.037 -0.446 0.000 0.635 98 A CB -0.223 18.335 19.000 -0.737 0.000 0.810 98 A HN 0.102 nan 8.150 nan 0.000 0.446 99 K N -1.091 119.195 120.400 -0.191 0.000 2.076 99 K HA -0.079 4.240 4.320 -0.000 0.000 0.204 99 K C 2.313 178.862 176.600 -0.085 0.000 1.051 99 K CA 1.421 57.631 56.287 -0.128 0.000 0.949 99 K CB -0.123 32.303 32.500 -0.124 0.000 0.726 99 K HN 0.460 nan 8.250 nan 0.000 0.443 100 Q N -0.054 119.709 119.800 -0.062 0.000 2.123 100 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 100 Q C 1.739 177.714 176.000 -0.041 0.000 0.966 100 Q CA 1.262 57.038 55.803 -0.044 0.000 0.845 100 Q CB -0.111 28.617 28.738 -0.017 0.000 0.907 100 Q HN 0.226 nan 8.270 nan 0.000 0.439 101 F N 0.556 120.450 119.950 -0.094 0.000 2.026 101 F HA -0.206 4.320 4.527 -0.000 0.000 0.296 101 F C 1.467 177.228 175.800 -0.065 0.000 1.133 101 F CA 1.454 59.414 58.000 -0.067 0.000 1.188 101 F CB -0.347 38.606 39.000 -0.078 0.000 0.968 101 F HN 0.002 nan 8.300 nan 0.000 0.476 102 L N 0.648 121.780 121.223 -0.153 0.000 2.447 102 L HA -0.207 4.133 4.340 -0.000 0.000 0.225 102 L C 2.492 179.217 176.870 -0.241 0.000 1.148 102 L CA 1.360 56.068 54.840 -0.220 0.000 0.808 102 L CB -0.682 41.348 42.059 -0.048 0.000 0.928 102 L HN 0.273 nan 8.230 nan 0.000 0.448 103 K N -0.314 119.961 120.400 -0.209 0.000 2.211 103 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 103 K C 1.041 177.535 176.600 -0.177 0.000 1.052 103 K CA 1.001 57.194 56.287 -0.157 0.000 0.973 103 K CB 0.192 32.626 32.500 -0.110 0.000 0.766 103 K HN 0.182 nan 8.250 nan 0.000 0.466 104 D N 1.126 121.384 120.400 -0.235 0.000 2.277 104 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 104 D C -0.090 176.049 176.300 -0.268 0.000 0.962 104 D CA 0.693 54.562 54.000 -0.218 0.000 0.865 104 D CB 0.190 40.867 40.800 -0.206 0.000 0.939 104 D HN 0.257 nan 8.370 nan 0.000 0.510 105 N N 0.680 119.136 118.700 -0.407 0.000 2.711 105 N HA 0.096 4.835 4.740 -0.000 0.000 0.263 105 N C -2.290 173.044 175.510 -0.293 0.000 1.667 105 N CA -0.807 52.022 53.050 -0.369 0.000 0.785 105 N CB 1.981 40.147 38.487 -0.536 0.000 1.231 105 N HN 0.022 nan 8.380 nan 0.000 0.503 106 P HA -0.125 nan 4.420 nan 0.000 0.229 106 P C 1.214 178.456 177.300 -0.096 0.000 1.150 106 P CA 1.023 64.046 63.100 -0.129 0.000 0.765 106 P CB 0.240 31.880 31.700 -0.099 0.000 0.783 107 S N -1.927 113.715 115.700 -0.097 0.000 2.428 107 S HA -0.036 4.434 4.470 -0.000 0.000 0.230 107 S C 1.110 175.660 174.600 -0.082 0.000 1.014 107 S CA 0.331 58.487 58.200 -0.072 0.000 0.957 107 S CB -0.454 62.712 63.200 -0.058 0.000 0.784 107 S HN 0.123 nan 8.310 nan 0.000 0.499 108 E N 1.210 121.361 120.200 -0.081 0.000 2.622 108 E HA 0.549 4.899 4.350 -0.000 0.000 0.255 108 E C -0.044 176.545 176.600 -0.019 0.000 1.313 108 E CA -0.039 56.328 56.400 -0.055 0.000 1.011 108 E CB 0.414 30.179 29.700 0.108 0.000 1.173 108 E HN 0.246 nan 8.360 nan 0.000 0.601 109 T N -0.906 113.653 114.554 0.008 0.000 2.840 109 T HA 0.581 4.931 4.350 -0.000 0.000 0.317 109 T C -1.523 173.224 174.700 0.079 0.000 1.401 109 T CA -0.777 61.343 62.100 0.033 0.000 1.028 109 T CB 0.760 69.631 68.868 0.005 0.000 1.317 109 T HN 0.480 nan 8.240 nan 0.000 0.495 110 I N 2.147 122.785 120.570 0.112 0.000 2.730 110 I HA 0.769 4.938 4.170 -0.000 0.000 0.298 110 I C -1.638 174.605 176.117 0.210 0.000 1.089 110 I CA -1.302 60.107 61.300 0.181 0.000 1.041 110 I CB 1.952 40.076 38.000 0.207 0.000 1.235 110 I HN 0.653 nan 8.210 nan 0.000 0.423 111 I N 6.785 127.496 120.570 0.235 0.000 2.362 111 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 111 I C -0.421 175.874 176.117 0.298 0.000 0.994 111 I CA -0.522 60.914 61.300 0.226 0.000 1.158 111 I CB 1.749 39.791 38.000 0.071 0.000 1.315 111 I HN 0.635 nan 8.210 nan 0.000 0.451 112 M N 6.169 125.957 119.600 0.313 0.000 2.243 112 M HA 0.406 4.886 4.480 -0.000 0.000 0.324 112 M C -0.765 175.630 176.300 0.158 0.000 1.031 112 M CA -0.202 55.239 55.300 0.235 0.000 0.949 112 M CB 1.740 34.535 32.600 0.325 0.000 1.615 112 M HN 0.591 nan 8.290 nan 0.000 0.430 113 S N 5.970 121.714 115.700 0.073 0.000 2.442 113 S HA 0.613 5.083 4.470 -0.000 0.000 0.297 113 S C -1.188 173.372 174.600 -0.067 0.000 1.131 113 S CA -0.810 57.407 58.200 0.029 0.000 1.092 113 S CB 0.925 64.163 63.200 0.062 0.000 0.998 113 S HN 0.854 nan 8.310 nan 0.000 0.478 114 L N 4.720 125.875 121.223 -0.114 0.000 2.362 114 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 114 L C -0.744 176.043 176.870 -0.139 0.000 0.998 114 L CA -0.571 54.188 54.840 -0.136 0.000 0.820 114 L CB 1.784 43.716 42.059 -0.212 0.000 1.270 114 L HN 0.802 nan 8.230 nan 0.000 0.415 115 K N 4.389 124.676 120.400 -0.189 0.000 2.464 115 K HA 0.390 4.710 4.320 -0.000 0.000 0.253 115 K C -0.968 175.389 176.600 -0.405 0.000 0.933 115 K CA -0.850 55.260 56.287 -0.296 0.000 0.801 115 K CB 1.634 33.931 32.500 -0.338 0.000 1.271 115 K HN 0.428 nan 8.250 nan 0.000 0.430 116 K N 3.350 123.355 120.400 -0.659 0.000 2.292 116 K HA 0.060 4.380 4.320 -0.000 0.000 0.290 116 K C 0.102 176.455 176.600 -0.412 0.000 1.083 116 K CA 0.019 55.785 56.287 -0.869 0.000 0.918 116 K CB 1.605 33.330 32.500 -1.292 0.000 1.089 116 K HN 0.727 nan 8.250 nan 0.000 0.473 117 E N 2.581 122.634 120.200 -0.244 0.000 2.158 117 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 117 E C -0.569 176.047 176.600 0.027 0.000 0.982 117 E CA 0.935 57.266 56.400 -0.116 0.000 0.823 117 E CB 0.146 29.813 29.700 -0.055 0.000 0.766 117 E HN 0.624 nan 8.360 nan 0.000 0.468 118 Y N -0.635 119.562 120.300 -0.171 0.000 2.715 118 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 118 Y C -1.134 174.671 175.900 -0.158 0.000 1.197 118 Y CA -1.960 56.057 58.100 -0.139 0.000 1.079 118 Y CB 1.102 39.485 38.460 -0.128 0.000 1.298 118 Y HN -0.199 nan 8.280 nan 0.000 0.477 119 E N 1.324 121.116 120.200 -0.680 0.000 2.366 119 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 119 E C -1.223 175.108 176.600 -0.449 0.000 1.051 119 E CA -0.121 55.965 56.400 -0.522 0.000 0.884 119 E CB 0.352 29.742 29.700 -0.517 0.000 1.006 119 E HN 0.375 nan 8.360 nan 0.000 0.417 120 D N 2.990 123.246 120.400 -0.240 0.000 2.455 120 D HA -0.018 4.621 4.640 -0.000 0.000 0.241 120 D C 0.260 176.459 176.300 -0.168 0.000 1.138 120 D CA 0.384 54.293 54.000 -0.152 0.000 0.877 120 D CB 0.328 41.084 40.800 -0.072 0.000 1.187 120 D HN 0.499 nan 8.370 nan 0.000 0.451 121 M N 2.832 122.353 119.600 -0.132 0.000 2.249 121 M HA -0.084 4.396 4.480 -0.000 0.000 0.340 121 M C 1.671 177.922 176.300 -0.081 0.000 1.166 121 M CA -0.440 54.796 55.300 -0.106 0.000 1.115 121 M CB 0.776 33.330 32.600 -0.076 0.000 1.606 121 M HN 0.258 nan 8.290 nan 0.000 0.448 122 K N 3.082 123.439 120.400 -0.073 0.000 2.052 122 K HA -0.182 4.137 4.320 -0.000 0.000 0.215 122 K C 1.296 177.870 176.600 -0.043 0.000 1.053 122 K CA 2.076 58.329 56.287 -0.056 0.000 0.934 122 K CB -1.491 30.981 32.500 -0.046 0.000 0.717 122 K HN 0.916 nan 8.250 nan 0.000 0.450 123 G N 1.199 109.977 108.800 -0.037 0.000 3.210 123 G HA2 0.304 4.263 3.960 -0.000 0.000 0.220 123 G HA3 0.304 4.263 3.960 -0.000 0.000 0.220 123 G C 0.357 175.241 174.900 -0.028 0.000 1.200 123 G CA 0.160 45.242 45.100 -0.029 0.000 0.834 123 G HN 0.547 nan 8.290 nan 0.000 0.524 124 A N -0.082 122.718 122.820 -0.032 0.000 2.483 124 A HA 0.322 4.642 4.320 -0.000 0.000 0.238 124 A C 1.366 178.936 177.584 -0.024 0.000 1.070 124 A CA 0.001 52.022 52.037 -0.028 0.000 0.770 124 A CB 0.589 19.570 19.000 -0.032 0.000 1.008 124 A HN 0.248 nan 8.150 nan 0.000 0.497 125 E N 0.164 120.351 120.200 -0.021 0.000 2.086 125 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 125 E C -0.093 176.496 176.600 -0.018 0.000 0.975 125 E CA 0.744 57.133 56.400 -0.018 0.000 0.813 125 E CB 0.222 29.912 29.700 -0.017 0.000 0.768 125 E HN 0.795 nan 8.360 nan 0.000 0.457 126 D N -0.761 119.627 120.400 -0.021 0.000 2.525 126 D HA 0.163 4.802 4.640 -0.000 0.000 0.249 126 D C -0.419 175.869 176.300 -0.020 0.000 1.072 126 D CA -0.323 53.665 54.000 -0.021 0.000 1.067 126 D CB 1.658 42.443 40.800 -0.025 0.000 1.282 126 D HN -0.036 nan 8.370 nan 0.000 0.587 127 S N -0.357 115.335 115.700 -0.014 0.000 2.634 127 S HA 0.108 4.578 4.470 -0.000 0.000 0.261 127 S C 1.339 175.936 174.600 -0.004 0.000 1.271 127 S CA -0.512 57.690 58.200 0.005 0.000 0.985 127 S CB 0.448 63.658 63.200 0.017 0.000 0.968 127 S HN 0.475 nan 8.310 nan 0.000 0.568 128 F N 1.925 121.814 119.950 -0.100 0.000 2.102 128 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 128 F C 2.631 178.312 175.800 -0.199 0.000 1.105 128 F CA 2.285 60.196 58.000 -0.148 0.000 1.239 128 F CB -0.837 38.050 39.000 -0.188 0.000 0.991 128 F HN 0.753 nan 8.300 nan 0.000 0.474 129 S N 0.011 115.699 115.700 -0.019 0.000 2.345 129 S HA -0.226 4.244 4.470 -0.000 0.000 0.220 129 S C 2.261 176.790 174.600 -0.118 0.000 1.031 129 S CA 1.324 59.426 58.200 -0.164 0.000 0.996 129 S CB -1.449 61.744 63.200 -0.013 0.000 0.882 129 S HN 0.549 nan 8.310 nan 0.000 0.445 130 S N 2.020 117.689 115.700 -0.051 0.000 2.383 130 S HA -0.163 4.307 4.470 -0.000 0.000 0.229 130 S C 1.924 176.489 174.600 -0.059 0.000 1.030 130 S CA 1.672 59.853 58.200 -0.032 0.000 1.002 130 S CB -1.676 61.516 63.200 -0.013 0.000 0.829 130 S HN 0.612 nan 8.310 nan 0.000 0.467 131 T N 1.985 116.478 114.554 -0.101 0.000 2.674 131 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 131 T C 1.350 176.014 174.700 -0.061 0.000 1.039 131 T CA 1.438 63.484 62.100 -0.090 0.000 1.150 131 T CB -0.728 68.066 68.868 -0.123 0.000 0.864 131 T HN 0.475 nan 8.240 nan 0.000 0.427 132 F N 2.514 122.247 119.950 -0.362 0.000 2.161 132 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 132 F C 2.201 177.945 175.800 -0.093 0.000 1.089 132 F CA 1.352 59.150 58.000 -0.338 0.000 1.282 132 F CB -0.318 38.267 39.000 -0.692 0.000 1.010 132 F HN 0.207 nan 8.300 nan 0.000 0.485 133 E N 0.009 120.091 120.200 -0.197 0.000 2.216 133 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 133 E C 1.953 178.506 176.600 -0.078 0.000 0.988 133 E CA 0.877 57.191 56.400 -0.142 0.000 0.834 133 E CB -0.156 29.576 29.700 0.054 0.000 0.772 133 E HN 0.521 nan 8.360 nan 0.000 0.479 134 K N 0.785 121.146 120.400 -0.065 0.000 2.166 134 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 134 K C 1.891 178.448 176.600 -0.072 0.000 1.052 134 K CA 0.467 56.724 56.287 -0.049 0.000 0.969 134 K CB 0.245 32.725 32.500 -0.033 0.000 0.761 134 K HN -0.084 nan 8.250 nan 0.000 0.459 135 K N -0.697 119.655 120.400 -0.080 0.000 2.361 135 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 135 K C 0.677 177.093 176.600 -0.307 0.000 1.032 135 K CA 0.613 56.796 56.287 -0.173 0.000 1.048 135 K CB 0.512 32.887 32.500 -0.209 0.000 0.842 135 K HN 0.110 nan 8.250 nan 0.000 0.526 136 Y N -2.336 117.821 120.300 -0.238 0.000 3.116 136 Y HA 0.048 4.598 4.550 -0.000 0.000 0.220 136 Y C 1.507 177.232 175.900 -0.292 0.000 0.965 136 Y CA -0.609 57.344 58.100 -0.245 0.000 1.476 136 Y CB -0.350 37.895 38.460 -0.357 0.000 1.493 136 Y HN -0.170 nan 8.280 nan 0.000 0.423 137 F N 0.715 120.183 119.950 -0.803 0.000 2.287 137 F HA -0.161 4.365 4.527 -0.000 0.000 0.301 137 F C 2.133 177.812 175.800 -0.202 0.000 1.069 137 F CA 0.835 58.359 58.000 -0.793 0.000 1.372 137 F CB -0.399 38.069 39.000 -0.888 0.000 1.056 137 F HN -0.062 nan 8.300 nan 0.000 0.523 138 V N -0.020 119.815 119.914 -0.132 0.000 2.913 138 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 138 V C 1.053 177.114 176.094 -0.055 0.000 1.098 138 V CA 1.075 63.306 62.300 -0.115 0.000 1.121 138 V CB -0.772 31.009 31.823 -0.070 0.000 0.714 138 V HN 0.217 nan 8.190 nan 0.000 0.487 139 D N 0.179 120.609 120.400 0.049 0.000 2.378 139 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 139 D C -1.987 174.354 176.300 0.068 0.000 1.180 139 D CA -1.336 52.721 54.000 0.096 0.000 0.895 139 D CB 1.677 42.605 40.800 0.213 0.000 1.192 139 D HN 0.182 nan 8.370 nan 0.000 0.438 140 P HA 0.201 nan 4.420 nan 0.000 0.268 140 P C 0.786 178.040 177.300 -0.076 0.000 1.329 140 P CA 0.153 63.231 63.100 -0.036 0.000 0.899 140 P CB -0.004 31.669 31.700 -0.045 0.000 1.378 141 I N -4.331 116.144 120.570 -0.158 0.000 3.001 141 I HA -0.001 4.169 4.170 -0.000 0.000 0.268 141 I C 0.424 176.341 176.117 -0.332 0.000 1.267 141 I CA 0.503 61.639 61.300 -0.272 0.000 1.472 141 I CB -0.976 36.762 38.000 -0.436 0.000 1.089 141 I HN -0.239 nan 8.210 nan 0.000 0.468 142 F N 3.351 123.286 119.950 -0.025 0.000 2.471 142 F HA 0.235 4.761 4.527 -0.000 0.000 0.365 142 F C 0.534 176.303 175.800 -0.050 0.000 1.095 142 F CA -0.707 57.292 58.000 -0.002 0.000 1.174 142 F CB 0.438 39.393 39.000 -0.075 0.000 1.105 142 F HN -0.045 nan 8.300 nan 0.000 0.535 143 L N 5.841 127.184 121.223 0.199 0.000 2.490 143 L HA 0.090 4.429 4.340 -0.000 0.000 0.274 143 L C 0.426 177.383 176.870 0.144 0.000 1.201 143 L CA 0.163 55.076 54.840 0.121 0.000 0.869 143 L CB 0.731 42.857 42.059 0.112 0.000 1.123 143 L HN 0.626 nan 8.230 nan 0.000 0.484 144 K N 3.206 123.640 120.400 0.058 0.000 2.414 144 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 144 K C 0.272 176.918 176.600 0.077 0.000 1.026 144 K CA -0.065 56.254 56.287 0.053 0.000 1.108 144 K CB 0.410 32.883 32.500 -0.045 0.000 0.855 144 K HN 0.554 nan 8.250 nan 0.000 0.517 145 T N 1.498 116.091 114.554 0.064 0.000 2.899 145 T HA 0.261 4.611 4.350 -0.000 0.000 0.284 145 T C 0.209 174.933 174.700 0.039 0.000 1.004 145 T CA -0.121 62.008 62.100 0.047 0.000 1.043 145 T CB 1.715 70.603 68.868 0.034 0.000 1.013 145 T HN 0.082 nan 8.240 nan 0.000 0.518 146 E N -0.381 119.839 120.200 0.034 0.000 2.493 146 E HA 0.663 5.013 4.350 -0.000 0.000 0.243 146 E C 0.381 176.995 176.600 0.024 0.000 0.875 146 E CA -0.657 55.756 56.400 0.021 0.000 0.872 146 E CB 1.545 31.278 29.700 0.055 0.000 1.476 146 E HN 0.885 nan 8.360 nan 0.000 0.394 147 G N 1.155 109.983 108.800 0.047 0.000 2.632 147 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 147 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 147 G C -0.525 174.433 174.900 0.096 0.000 1.341 147 G CA -0.140 45.002 45.100 0.071 0.000 0.880 147 G HN 0.616 nan 8.290 nan 0.000 0.566 148 N N 0.466 119.233 118.700 0.112 0.000 2.466 148 N HA 0.279 5.019 4.740 -0.000 0.000 0.263 148 N C 0.680 176.278 175.510 0.146 0.000 1.178 148 N CA -0.425 52.720 53.050 0.159 0.000 0.983 148 N CB -0.248 38.313 38.487 0.125 0.000 1.331 148 N HN 0.451 nan 8.380 nan 0.000 0.500 149 I N 3.508 124.175 120.570 0.161 0.000 2.581 149 I HA -0.065 4.105 4.170 -0.000 0.000 0.285 149 I C 0.747 176.962 176.117 0.163 0.000 1.129 149 I CA 0.341 61.714 61.300 0.122 0.000 1.397 149 I CB 0.231 38.254 38.000 0.038 0.000 1.399 149 I HN 0.303 nan 8.210 nan 0.000 0.537 150 K N 4.556 125.025 120.400 0.115 0.000 2.138 150 K HA 0.114 4.434 4.320 -0.000 0.000 0.251 150 K C 0.857 177.516 176.600 0.098 0.000 1.015 150 K CA -0.702 55.651 56.287 0.109 0.000 0.917 150 K CB 0.952 33.501 32.500 0.080 0.000 1.021 150 K HN 0.415 nan 8.250 nan 0.000 0.485 151 L N 2.092 123.370 121.223 0.091 0.000 2.156 151 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 151 L C 1.805 178.699 176.870 0.039 0.000 1.095 151 L CA 1.887 56.765 54.840 0.064 0.000 0.770 151 L CB -0.814 41.278 42.059 0.055 0.000 0.914 151 L HN 0.899 nan 8.230 nan 0.000 0.439 152 G N -0.830 107.993 108.800 0.039 0.000 2.440 152 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 152 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 152 G C 1.228 176.141 174.900 0.022 0.000 1.154 152 G CA 0.878 45.993 45.100 0.026 0.000 0.767 152 G HN 0.431 nan 8.290 nan 0.000 0.552 153 D N 0.834 121.253 120.400 0.031 0.000 2.218 153 D HA 0.005 4.645 4.640 -0.000 0.000 0.204 153 D C 2.527 178.842 176.300 0.026 0.000 0.976 153 D CA 1.197 55.214 54.000 0.028 0.000 0.853 153 D CB -0.168 40.654 40.800 0.036 0.000 0.939 153 D HN 0.378 nan 8.370 nan 0.000 0.481 154 A N 0.324 123.163 122.820 0.030 0.000 2.220 154 A HA 0.066 4.385 4.320 -0.000 0.000 0.211 154 A C 0.839 178.428 177.584 0.008 0.000 1.176 154 A CA -0.210 51.844 52.037 0.029 0.000 0.834 154 A CB 0.039 19.070 19.000 0.051 0.000 0.868 154 A HN 0.048 nan 8.150 nan 0.000 0.488 155 R N -0.260 120.238 120.500 -0.004 0.000 2.480 155 R HA 0.327 4.667 4.340 -0.000 0.000 0.303 155 R C 1.203 177.485 176.300 -0.029 0.000 0.985 155 R CA 0.711 56.797 56.100 -0.022 0.000 1.051 155 R CB -0.079 30.205 30.300 -0.028 0.000 0.935 155 R HN 0.616 nan 8.270 nan 0.000 0.410 156 G N 2.206 110.983 108.800 -0.039 0.000 2.258 156 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.233 156 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.233 156 G C 0.073 174.937 174.900 -0.059 0.000 1.006 156 G CA -0.037 45.031 45.100 -0.054 0.000 0.620 156 G HN 0.506 nan 8.290 nan 0.000 0.511 157 K N -0.138 120.238 120.400 -0.040 0.000 2.245 157 K HA 0.796 5.116 4.320 -0.000 0.000 0.234 157 K C -0.212 176.368 176.600 -0.034 0.000 1.021 157 K CA -0.881 55.374 56.287 -0.053 0.000 0.898 157 K CB 1.632 34.121 32.500 -0.018 0.000 1.163 157 K HN 0.140 nan 8.250 nan 0.000 0.459 158 I N 1.992 122.523 120.570 -0.065 0.000 2.362 158 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 158 I C -0.708 175.551 176.117 0.238 0.000 0.994 158 I CA -1.034 60.281 61.300 0.026 0.000 1.158 158 I CB 1.755 39.622 38.000 -0.221 0.000 1.315 158 I HN 0.175 nan 8.210 nan 0.000 0.451 159 V N 7.018 127.092 119.914 0.266 0.000 2.439 159 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 159 V C 0.119 176.442 176.094 0.381 0.000 1.039 159 V CA -0.632 61.843 62.300 0.290 0.000 0.913 159 V CB 2.035 33.985 31.823 0.210 0.000 0.983 159 V HN 0.511 nan 8.190 nan 0.000 0.460 160 L N 5.724 127.189 121.223 0.403 0.000 2.275 160 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 160 L C -0.688 176.351 176.870 0.282 0.000 1.046 160 L CA -0.490 54.554 54.840 0.340 0.000 0.805 160 L CB 1.402 43.634 42.059 0.289 0.000 1.193 160 L HN 0.599 nan 8.230 nan 0.000 0.426 161 L N 6.010 127.387 121.223 0.258 0.000 2.277 161 L HA 0.317 4.657 4.340 -0.000 0.000 0.284 161 L C -0.143 176.717 176.870 -0.017 0.000 1.028 161 L CA -0.618 54.387 54.840 0.276 0.000 0.835 161 L CB 0.678 42.931 42.059 0.323 0.000 1.215 161 L HN 0.580 nan 8.230 nan 0.000 0.425 162 K N 5.408 125.715 120.400 -0.154 0.000 2.338 162 K HA 0.181 4.501 4.320 -0.000 0.000 0.290 162 K C 0.091 176.354 176.600 -0.562 0.000 1.069 162 K CA 0.010 55.973 56.287 -0.540 0.000 0.941 162 K CB 0.567 32.650 32.500 -0.695 0.000 1.023 162 K HN 0.518 nan 8.250 nan 0.000 0.477 163 R N 2.996 123.183 120.500 -0.521 0.000 2.791 163 R HA 0.106 4.446 4.340 -0.000 0.000 0.357 163 R C -0.962 175.133 176.300 -0.343 0.000 1.173 163 R CA -0.386 55.431 56.100 -0.473 0.000 1.060 163 R CB 0.062 30.059 30.300 -0.505 0.000 1.406 163 R HN 0.547 nan 8.270 nan 0.000 0.580 164 Y N -3.458 116.678 120.300 -0.274 0.000 2.534 164 Y HA 0.403 4.953 4.550 -0.000 0.000 0.345 164 Y C 0.760 176.578 175.900 -0.137 0.000 1.031 164 Y CA -1.446 56.513 58.100 -0.235 0.000 1.022 164 Y CB 0.895 39.228 38.460 -0.212 0.000 1.292 164 Y HN -0.072 nan 8.280 nan 0.000 0.459 165 S N 1.382 117.140 115.700 0.096 0.000 2.315 165 S HA 0.150 4.620 4.470 -0.000 0.000 0.211 165 S C 1.375 176.048 174.600 0.121 0.000 1.029 165 S CA 0.500 58.736 58.200 0.060 0.000 0.956 165 S CB -1.177 62.036 63.200 0.022 0.000 0.918 165 S HN 1.172 nan 8.310 nan 0.000 0.470 166 G N 2.351 111.233 108.800 0.138 0.000 2.734 166 G HA2 0.393 4.352 3.960 -0.000 0.000 0.287 166 G HA3 0.393 4.352 3.960 -0.000 0.000 0.287 166 G C -0.237 174.768 174.900 0.176 0.000 0.728 166 G CA -0.050 45.124 45.100 0.123 0.000 1.999 166 G HN 0.517 nan 8.290 nan 0.000 0.535 167 S N 1.406 117.215 115.700 0.182 0.000 2.537 167 S HA 0.466 4.935 4.470 -0.000 0.000 0.301 167 S C 0.754 175.438 174.600 0.139 0.000 1.092 167 S CA -0.964 57.368 58.200 0.220 0.000 1.048 167 S CB 1.398 64.734 63.200 0.228 0.000 1.053 167 S HN 0.419 nan 8.310 nan 0.000 0.501 168 N N 1.304 120.088 118.700 0.140 0.000 2.211 168 N HA 0.136 4.876 4.740 -0.000 0.000 0.216 168 N C -0.923 174.667 175.510 0.133 0.000 1.240 168 N CA 0.018 53.136 53.050 0.114 0.000 0.895 168 N CB 0.558 39.098 38.487 0.087 0.000 1.102 168 N HN 0.602 nan 8.380 nan 0.000 0.498 169 E N 2.556 122.870 120.200 0.190 0.000 2.174 169 E HA 0.295 4.645 4.350 -0.000 0.000 0.282 169 E C -2.313 174.474 176.600 0.311 0.000 0.992 169 E CA -1.787 54.767 56.400 0.258 0.000 0.803 169 E CB 1.699 31.638 29.700 0.398 0.000 1.090 169 E HN 0.127 nan 8.360 nan 0.000 0.396 170 P HA 0.314 nan 4.420 nan 0.000 0.276 170 P C -0.203 177.272 177.300 0.291 0.000 1.230 170 P CA -0.187 63.040 63.100 0.211 0.000 0.776 170 P CB 0.993 32.772 31.700 0.130 0.000 0.888 171 G N 0.605 109.571 108.800 0.276 0.000 2.308 171 G HA2 0.481 4.440 3.960 -0.000 0.000 0.288 171 G HA3 0.481 4.440 3.960 -0.000 0.000 0.288 171 G C -0.271 174.785 174.900 0.260 0.000 1.722 171 G CA 0.569 45.867 45.100 0.330 0.000 0.924 171 G HN 0.771 nan 8.290 nan 0.000 0.732 172 G N 0.318 109.191 108.800 0.123 0.000 2.539 172 G HA2 0.064 4.024 3.960 -0.000 0.000 0.256 172 G HA3 0.064 4.024 3.960 -0.000 0.000 0.256 172 G C -0.321 174.482 174.900 -0.162 0.000 1.233 172 G CA 0.291 45.372 45.100 -0.031 0.000 0.936 172 G HN 1.628 nan 8.290 nan 0.000 0.571 173 Y N 1.631 122.044 120.300 0.189 0.000 2.326 173 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 173 Y C 1.014 176.990 175.900 0.125 0.000 1.023 173 Y CA -0.763 57.454 58.100 0.196 0.000 1.143 173 Y CB 0.979 39.615 38.460 0.293 0.000 1.183 173 Y HN 0.486 nan 8.280 nan 0.000 0.485 174 N N 2.169 121.045 118.700 0.294 0.000 2.492 174 N HA -0.060 4.679 4.740 -0.000 0.000 0.260 174 N C -0.099 175.520 175.510 0.181 0.000 1.215 174 N CA -0.107 53.049 53.050 0.177 0.000 0.923 174 N CB 0.235 38.827 38.487 0.175 0.000 1.092 174 N HN 0.629 nan 8.380 nan 0.000 0.448 175 N N 0.883 119.577 118.700 -0.010 0.000 2.441 175 N HA 0.137 4.877 4.740 -0.000 0.000 0.251 175 N C -1.189 174.362 175.510 0.068 0.000 1.242 175 N CA 0.223 53.186 53.050 -0.144 0.000 0.898 175 N CB 0.119 38.484 38.487 -0.203 0.000 1.100 175 N HN 0.383 nan 8.380 nan 0.000 0.443 176 F N 1.421 121.433 119.950 0.104 0.000 2.643 176 F HA 0.388 4.915 4.527 -0.000 0.000 0.314 176 F C 0.863 176.777 175.800 0.189 0.000 1.096 176 F CA -1.193 56.897 58.000 0.149 0.000 0.953 176 F CB 0.107 39.207 39.000 0.166 0.000 1.345 176 F HN 0.358 nan 8.300 nan 0.000 0.468 177 Y N 1.648 122.114 120.300 0.277 0.000 2.038 177 Y HA -0.329 4.220 4.550 -0.000 0.000 0.266 177 Y C 1.228 177.126 175.900 -0.002 0.000 1.220 177 Y CA 2.289 60.435 58.100 0.077 0.000 1.107 177 Y CB -0.507 37.951 38.460 -0.004 0.000 0.932 177 Y HN 0.685 nan 8.280 nan 0.000 0.500 178 W N 2.314 123.219 121.300 -0.658 0.000 6.691 178 W HA -0.191 4.469 4.660 -0.000 0.000 0.427 178 W C -2.282 173.544 176.519 -1.155 0.000 1.730 178 W CA 0.128 56.827 57.345 -1.078 0.000 1.093 178 W CB -1.176 28.076 29.460 -0.347 0.000 2.949 178 W HN 0.176 nan 8.180 nan 0.000 1.461 179 P HA -0.018 nan 4.420 nan 0.000 0.270 179 P C 0.006 177.182 177.300 -0.207 0.000 1.223 179 P CA 0.165 62.793 63.100 -0.786 0.000 0.785 179 P CB 0.651 31.902 31.700 -0.749 0.000 0.923 180 D N 1.702 122.078 120.400 -0.041 0.000 2.417 180 D HA -0.021 4.619 4.640 -0.000 0.000 0.250 180 D C 0.741 177.116 176.300 0.126 0.000 1.166 180 D CA 0.458 54.527 54.000 0.114 0.000 0.881 180 D CB -0.379 40.485 40.800 0.107 0.000 1.164 180 D HN 0.304 nan 8.370 nan 0.000 0.467 181 N N 1.744 120.596 118.700 0.254 0.000 2.725 181 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 181 N C -0.820 174.696 175.510 0.010 0.000 1.031 181 N CA 1.447 54.524 53.050 0.046 0.000 0.720 181 N CB -0.616 37.700 38.487 -0.286 0.000 0.930 181 N HN 0.800 nan 8.380 nan 0.000 0.543 182 E N -2.617 117.641 120.200 0.098 0.000 2.390 182 E HA 0.617 4.967 4.350 -0.000 0.000 0.242 182 E C -0.652 175.972 176.600 0.040 0.000 0.907 182 E CA -0.655 55.786 56.400 0.068 0.000 0.884 182 E CB 0.711 30.463 29.700 0.086 0.000 1.788 182 E HN 0.171 nan 8.360 nan 0.000 0.427 183 T N -0.608 113.943 114.554 -0.006 0.000 2.841 183 T HA 0.674 5.024 4.350 -0.000 0.000 0.285 183 T C -0.734 173.894 174.700 -0.121 0.000 0.991 183 T CA -0.742 61.250 62.100 -0.181 0.000 0.966 183 T CB 0.365 69.146 68.868 -0.144 0.000 0.962 183 T HN 0.491 nan 8.240 nan 0.000 0.438 184 F N -0.668 119.195 119.950 -0.144 0.000 2.726 184 F HA 0.916 5.442 4.527 -0.000 0.000 0.324 184 F C -0.621 175.105 175.800 -0.124 0.000 1.140 184 F CA -1.142 56.790 58.000 -0.112 0.000 0.964 184 F CB 1.527 40.446 39.000 -0.134 0.000 1.399 184 F HN 0.703 nan 8.300 nan 0.000 0.491 185 T N 0.036 114.638 114.554 0.081 0.000 3.032 185 T HA 0.736 5.086 4.350 -0.000 0.000 0.312 185 T C -1.227 173.510 174.700 0.061 0.000 1.078 185 T CA -0.058 62.016 62.100 -0.042 0.000 1.028 185 T CB 1.391 70.210 68.868 -0.081 0.000 1.091 185 T HN 1.077 nan 8.240 nan 0.000 0.457 186 T N 1.557 116.085 114.554 -0.043 0.000 2.647 186 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 186 T C -0.377 174.222 174.700 -0.170 0.000 1.126 186 T CA -0.849 61.238 62.100 -0.023 0.000 1.040 186 T CB 1.263 70.190 68.868 0.098 0.000 1.472 186 T HN 0.757 nan 8.240 nan 0.000 0.500 187 T N -0.085 114.406 114.554 -0.106 0.000 2.859 187 T HA 0.630 4.979 4.350 -0.000 0.000 0.281 187 T C 0.640 175.276 174.700 -0.106 0.000 1.005 187 T CA -0.547 61.474 62.100 -0.131 0.000 1.025 187 T CB 0.718 69.547 68.868 -0.064 0.000 0.977 187 T HN 0.400 nan 8.240 nan 0.000 0.458 188 V N 3.937 123.780 119.914 -0.118 0.000 3.064 188 V HA 0.326 4.446 4.120 -0.000 0.000 0.215 188 V C 1.170 177.320 176.094 0.093 0.000 1.167 188 V CA -0.019 62.289 62.300 0.013 0.000 1.286 188 V CB -1.065 30.776 31.823 0.030 0.000 1.103 188 V HN 0.796 nan 8.190 nan 0.000 0.510 189 N N 0.183 118.940 118.700 0.095 0.000 2.476 189 N HA 0.226 4.966 4.740 -0.000 0.000 0.287 189 N C 1.160 176.699 175.510 0.047 0.000 1.262 189 N CA -0.038 53.066 53.050 0.091 0.000 0.980 189 N CB 0.356 38.909 38.487 0.111 0.000 1.163 189 N HN 0.515 nan 8.380 nan 0.000 0.592 190 Q N -0.268 119.559 119.800 0.044 0.000 2.135 190 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 190 Q C -0.447 175.563 176.000 0.016 0.000 0.981 190 Q CA 1.260 57.079 55.803 0.026 0.000 0.856 190 Q CB -0.591 28.164 28.738 0.029 0.000 0.902 190 Q HN 0.515 nan 8.270 nan 0.000 0.425 191 N N 1.187 119.904 118.700 0.029 0.000 3.091 191 N HA 0.561 5.301 4.740 -0.000 0.000 0.255 191 N C -0.986 174.539 175.510 0.024 0.000 1.204 191 N CA 0.092 53.157 53.050 0.026 0.000 0.990 191 N CB 1.275 39.786 38.487 0.040 0.000 1.260 191 N HN 0.418 nan 8.380 nan 0.000 0.502 192 A N 0.763 123.567 122.820 -0.025 0.000 2.519 192 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 192 A C -1.890 175.572 177.584 -0.203 0.000 0.963 192 A CA -0.936 51.049 52.037 -0.086 0.000 0.624 192 A CB 0.226 19.210 19.000 -0.026 0.000 1.356 192 A HN 0.467 nan 8.150 nan 0.000 0.441 193 N N -1.643 116.829 118.700 -0.381 0.000 2.494 193 N HA 0.749 5.489 4.740 -0.000 0.000 0.270 193 N C -1.619 173.403 175.510 -0.813 0.000 1.285 193 N CA -0.251 52.444 53.050 -0.591 0.000 0.812 193 N CB 2.465 40.480 38.487 -0.787 0.000 1.557 193 N HN 0.931 nan 8.380 nan 0.000 0.487 194 V N -0.055 119.380 119.914 -0.797 0.000 2.808 194 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 194 V C -0.769 174.954 176.094 -0.619 0.000 1.099 194 V CA -0.679 61.156 62.300 -0.775 0.000 0.920 194 V CB 1.838 33.135 31.823 -0.877 0.000 1.014 194 V HN 0.645 nan 8.190 nan 0.000 0.425 195 T N 3.525 117.746 114.554 -0.553 0.000 2.809 195 T HA 0.704 5.054 4.350 -0.000 0.000 0.284 195 T C -0.582 173.839 174.700 -0.466 0.000 0.992 195 T CA -0.386 61.474 62.100 -0.400 0.000 0.957 195 T CB 1.639 70.429 68.868 -0.129 0.000 0.942 195 T HN 0.477 nan 8.240 nan 0.000 0.439 196 V N 3.759 123.200 119.914 -0.789 0.000 2.735 196 V HA 0.605 4.724 4.120 -0.000 0.000 0.310 196 V C -0.587 175.078 176.094 -0.715 0.000 1.061 196 V CA -0.858 60.961 62.300 -0.802 0.000 0.913 196 V CB 2.068 33.090 31.823 -1.334 0.000 1.005 196 V HN 0.680 nan 8.190 nan 0.000 0.428 197 Q N 3.273 122.889 119.800 -0.307 0.000 2.327 197 Q HA 0.427 4.766 4.340 -0.000 0.000 0.270 197 Q C -1.685 174.296 176.000 -0.033 0.000 1.022 197 Q CA -0.253 55.438 55.803 -0.185 0.000 0.773 197 Q CB 1.816 30.506 28.738 -0.081 0.000 1.251 197 Q HN 0.878 nan 8.270 nan 0.000 0.457 198 D N 3.682 124.043 120.400 -0.065 0.000 2.968 198 D HA 0.174 4.814 4.640 -0.000 0.000 0.301 198 D C -1.080 175.272 176.300 0.087 0.000 1.226 198 D CA -0.158 53.837 54.000 -0.009 0.000 0.746 198 D CB 0.293 41.043 40.800 -0.084 0.000 1.278 198 D HN 0.331 nan 8.370 nan 0.000 0.544 199 K N 2.413 122.825 120.400 0.020 0.000 2.184 199 K HA 0.202 4.521 4.320 -0.000 0.000 0.259 199 K C -0.239 176.324 176.600 -0.061 0.000 1.119 199 K CA -0.613 55.640 56.287 -0.057 0.000 0.991 199 K CB 0.118 32.559 32.500 -0.098 0.000 1.522 199 K HN 0.341 nan 8.250 nan 0.000 0.405 200 Y N -0.664 119.601 120.300 -0.059 0.000 2.408 200 Y HA 0.343 4.893 4.550 -0.000 0.000 0.324 200 Y C 0.305 176.179 175.900 -0.044 0.000 1.302 200 Y CA -1.965 56.093 58.100 -0.070 0.000 1.384 200 Y CB 0.386 38.823 38.460 -0.038 0.000 1.367 200 Y HN 0.332 nan 8.280 nan 0.000 0.525 201 K N -0.257 120.073 120.400 -0.118 0.000 4.856 201 K HA -0.028 4.291 4.320 -0.000 0.000 0.306 201 K C -1.860 174.596 176.600 -0.240 0.000 0.895 201 K CA 0.854 57.025 56.287 -0.193 0.000 0.963 201 K CB -1.346 30.957 32.500 -0.329 0.000 1.737 201 K HN 0.841 nan 8.250 nan 0.000 0.424 202 V N 1.359 121.178 119.914 -0.159 0.000 3.300 202 V HA 0.514 4.634 4.120 -0.000 0.000 0.289 202 V C -0.629 175.402 176.094 -0.105 0.000 1.533 202 V CA -0.262 61.959 62.300 -0.133 0.000 1.059 202 V CB 2.216 33.946 31.823 -0.155 0.000 1.161 202 V HN 0.722 nan 8.190 nan 0.000 0.462 203 S N 1.295 116.961 115.700 -0.057 0.000 2.632 203 S HA 0.321 4.791 4.470 -0.000 0.000 0.267 203 S C 0.749 175.343 174.600 -0.009 0.000 1.276 203 S CA 0.412 58.618 58.200 0.010 0.000 0.998 203 S CB 0.735 63.962 63.200 0.045 0.000 0.953 203 S HN 0.934 nan 8.310 nan 0.000 0.547 204 Y N 1.410 121.690 120.300 -0.033 0.000 2.081 204 Y HA -0.226 4.324 4.550 -0.000 0.000 0.280 204 Y C 1.898 177.758 175.900 -0.067 0.000 1.163 204 Y CA 2.617 60.690 58.100 -0.045 0.000 1.135 204 Y CB -0.629 37.879 38.460 0.080 0.000 0.970 204 Y HN 0.751 nan 8.280 nan 0.000 0.498 205 D N -0.088 120.444 120.400 0.219 0.000 2.104 205 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 205 D C 2.058 178.351 176.300 -0.011 0.000 0.994 205 D CA 1.798 55.865 54.000 0.110 0.000 0.830 205 D CB -0.432 40.411 40.800 0.072 0.000 0.959 205 D HN 0.616 nan 8.370 nan 0.000 0.452 206 E N 0.556 120.735 120.200 -0.035 0.000 2.106 206 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 206 E C 1.901 178.431 176.600 -0.116 0.000 0.984 206 E CA 0.832 57.192 56.400 -0.068 0.000 0.806 206 E CB 0.184 29.847 29.700 -0.061 0.000 0.750 206 E HN -0.100 nan 8.360 nan 0.000 0.458 207 K N 0.457 120.757 120.400 -0.167 0.000 2.009 207 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 207 K C 1.919 178.374 176.600 -0.242 0.000 1.049 207 K CA 1.852 58.001 56.287 -0.231 0.000 0.929 207 K CB -0.631 31.660 32.500 -0.350 0.000 0.714 207 K HN 0.076 nan 8.250 nan 0.000 0.440 208 V N 1.705 121.443 119.914 -0.294 0.000 2.469 208 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 208 V C 2.216 178.186 176.094 -0.206 0.000 1.064 208 V CA 2.349 64.489 62.300 -0.267 0.000 1.066 208 V CB -0.825 30.864 31.823 -0.225 0.000 0.667 208 V HN 0.534 nan 8.190 nan 0.000 0.461 209 K N 0.289 120.596 120.400 -0.156 0.000 2.243 209 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 209 K C 2.026 178.545 176.600 -0.135 0.000 1.051 209 K CA 1.347 57.550 56.287 -0.140 0.000 0.970 209 K CB -0.326 32.119 32.500 -0.093 0.000 0.755 209 K HN 0.286 nan 8.250 nan 0.000 0.465 210 S N 1.205 116.829 115.700 -0.127 0.000 2.402 210 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 210 S C 1.822 176.354 174.600 -0.113 0.000 1.021 210 S CA 1.094 59.229 58.200 -0.108 0.000 0.974 210 S CB -0.333 62.807 63.200 -0.100 0.000 0.800 210 S HN 0.255 nan 8.310 nan 0.000 0.484 211 I N 1.407 121.895 120.570 -0.137 0.000 2.110 211 I HA -0.205 3.964 4.170 -0.000 0.000 0.236 211 I C 2.412 178.435 176.117 -0.157 0.000 1.068 211 I CA 1.271 62.492 61.300 -0.132 0.000 1.333 211 I CB -0.314 37.591 38.000 -0.157 0.000 1.054 211 I HN 0.188 nan 8.210 nan 0.000 0.402 212 K N 0.611 120.858 120.400 -0.255 0.000 2.032 212 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 212 K C 1.781 178.289 176.600 -0.153 0.000 1.048 212 K CA 1.778 57.856 56.287 -0.348 0.000 0.927 212 K CB -0.258 31.885 32.500 -0.595 0.000 0.712 212 K HN 0.257 nan 8.250 nan 0.000 0.441 213 D N 0.079 120.402 120.400 -0.129 0.000 2.123 213 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 213 D C 1.816 178.071 176.300 -0.074 0.000 0.992 213 D CA 1.396 55.349 54.000 -0.079 0.000 0.833 213 D CB -0.345 40.412 40.800 -0.072 0.000 0.954 213 D HN 0.187 nan 8.370 nan 0.000 0.455 214 T N 0.285 114.789 114.554 -0.084 0.000 2.904 214 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 214 T C 1.966 176.595 174.700 -0.120 0.000 1.059 214 T CA 0.466 62.516 62.100 -0.083 0.000 1.137 214 T CB -0.005 68.826 68.868 -0.062 0.000 0.879 214 T HN 0.100 nan 8.240 nan 0.000 0.467 215 M N 1.121 120.671 119.600 -0.083 0.000 2.132 215 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 215 M C 1.621 177.878 176.300 -0.071 0.000 1.065 215 M CA 1.482 56.747 55.300 -0.059 0.000 1.122 215 M CB -0.091 32.536 32.600 0.044 0.000 1.365 215 M HN 0.013 nan 8.290 nan 0.000 0.411 216 D N 0.069 120.457 120.400 -0.020 0.000 2.123 216 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 216 D C 1.742 177.969 176.300 -0.121 0.000 0.992 216 D CA 1.370 55.351 54.000 -0.032 0.000 0.833 216 D CB -0.408 40.398 40.800 0.010 0.000 0.954 216 D HN 0.560 nan 8.370 nan 0.000 0.455 217 E N 0.117 120.220 120.200 -0.161 0.000 2.153 217 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 217 E C 1.934 178.284 176.600 -0.417 0.000 0.988 217 E CA 1.590 57.860 56.400 -0.216 0.000 0.811 217 E CB 0.123 29.729 29.700 -0.157 0.000 0.746 217 E HN 0.335 nan 8.360 nan 0.000 0.466 218 T N -1.261 112.933 114.554 -0.601 0.000 2.894 218 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 218 T C 1.999 176.462 174.700 -0.395 0.000 1.043 218 T CA 0.988 62.584 62.100 -0.839 0.000 1.141 218 T CB -0.220 68.049 68.868 -0.997 0.000 0.873 218 T HN 0.108 nan 8.240 nan 0.000 0.449 219 M N 1.579 121.031 119.600 -0.246 0.000 2.202 219 M HA -0.069 4.411 4.480 -0.000 0.000 0.262 219 M C 2.080 178.304 176.300 -0.128 0.000 1.063 219 M CA 1.498 56.710 55.300 -0.148 0.000 1.097 219 M CB -0.586 31.947 32.600 -0.111 0.000 1.382 219 M HN 0.304 nan 8.290 nan 0.000 0.413 220 N N 0.248 118.862 118.700 -0.143 0.000 2.220 220 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 220 N C 1.069 176.518 175.510 -0.102 0.000 1.023 220 N CA 0.967 53.954 53.050 -0.106 0.000 0.856 220 N CB -0.618 37.812 38.487 -0.095 0.000 0.997 220 N HN 0.468 nan 8.380 nan 0.000 0.429 221 N N 1.672 120.285 118.700 -0.145 0.000 2.416 221 N HA -0.022 4.718 4.740 -0.000 0.000 0.215 221 N C 1.038 176.504 175.510 -0.074 0.000 1.208 221 N CA -0.084 52.905 53.050 -0.102 0.000 0.834 221 N CB 0.171 38.590 38.487 -0.112 0.000 1.072 221 N HN 0.152 nan 8.380 nan 0.000 0.472 222 S N -0.002 115.650 115.700 -0.080 0.000 2.402 222 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 222 S C 1.215 175.819 174.600 0.006 0.000 1.030 222 S CA 1.053 59.227 58.200 -0.043 0.000 1.003 222 S CB -0.071 63.103 63.200 -0.043 0.000 0.813 222 S HN 0.224 nan 8.310 nan 0.000 0.477 223 E N 1.380 121.585 120.200 0.009 0.000 2.368 223 E HA 0.290 4.640 4.350 -0.000 0.000 0.188 223 E C -0.662 175.963 176.600 0.042 0.000 1.061 223 E CA -0.087 56.330 56.400 0.028 0.000 0.933 223 E CB -0.149 29.563 29.700 0.021 0.000 1.091 223 E HN 0.476 nan 8.360 nan 0.000 0.458 224 D N 0.476 120.908 120.400 0.053 0.000 2.524 224 D HA 0.085 4.724 4.640 -0.000 0.000 0.222 224 D C 1.145 177.502 176.300 0.094 0.000 1.142 224 D CA -0.096 53.947 54.000 0.072 0.000 0.973 224 D CB 0.124 40.970 40.800 0.076 0.000 1.025 224 D HN 0.077 nan 8.370 nan 0.000 0.519 225 L N 1.455 122.727 121.223 0.081 0.000 2.129 225 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 225 L C 0.800 177.721 176.870 0.084 0.000 1.087 225 L CA 0.762 55.656 54.840 0.090 0.000 0.757 225 L CB -0.414 41.695 42.059 0.083 0.000 0.896 225 L HN 0.234 nan 8.230 nan 0.000 0.434 226 N N 0.180 118.923 118.700 0.071 0.000 3.250 226 N HA 0.114 4.854 4.740 -0.000 0.000 0.307 226 N C -0.741 174.782 175.510 0.021 0.000 1.355 226 N CA 0.284 53.358 53.050 0.041 0.000 1.192 226 N CB -0.194 38.311 38.487 0.030 0.000 1.478 226 N HN 0.416 nan 8.380 nan 0.000 0.543 227 H N -0.433 118.558 119.070 -0.132 0.000 3.184 227 H HA 0.228 4.784 4.556 -0.000 0.000 0.317 227 H C -1.193 173.874 175.328 -0.434 0.000 1.065 227 H CA -0.561 55.307 56.048 -0.301 0.000 1.462 227 H CB 0.646 30.249 29.762 -0.265 0.000 2.037 227 H HN -0.005 nan 8.280 nan 0.000 0.431 228 L N 4.177 125.118 121.223 -0.469 0.000 2.360 228 L HA 0.469 4.808 4.340 -0.000 0.000 0.271 228 L C -0.959 175.524 176.870 -0.645 0.000 1.057 228 L CA -0.884 53.584 54.840 -0.621 0.000 0.803 228 L CB 1.119 42.658 42.059 -0.866 0.000 1.207 228 L HN 0.544 nan 8.230 nan 0.000 0.445 229 Y N 1.958 121.987 120.300 -0.452 0.000 2.354 229 Y HA 0.547 5.096 4.550 -0.000 0.000 0.330 229 Y C -0.388 175.328 175.900 -0.306 0.000 1.011 229 Y CA -0.375 57.553 58.100 -0.286 0.000 1.099 229 Y CB 1.962 40.304 38.460 -0.198 0.000 1.179 229 Y HN 0.358 nan 8.280 nan 0.000 0.442 230 I N 3.738 124.257 120.570 -0.086 0.000 2.404 230 I HA 0.337 4.506 4.170 -0.000 0.000 0.293 230 I C -0.526 175.612 176.117 0.035 0.000 0.992 230 I CA -0.539 60.768 61.300 0.012 0.000 1.149 230 I CB 1.331 39.390 38.000 0.099 0.000 1.315 230 I HN 0.565 nan 8.210 nan 0.000 0.446 231 N N 6.606 125.316 118.700 0.018 0.000 2.617 231 N HA 0.309 5.049 4.740 -0.000 0.000 0.263 231 N C -1.448 174.091 175.510 0.047 0.000 1.074 231 N CA -0.432 52.648 53.050 0.049 0.000 0.841 231 N CB 0.847 39.346 38.487 0.020 0.000 1.221 231 N HN 0.254 nan 8.380 nan 0.000 0.529 232 F N 1.193 121.169 119.950 0.043 0.000 2.444 232 F HA 0.126 4.653 4.527 -0.000 0.000 0.360 232 F C 2.052 177.844 175.800 -0.013 0.000 1.106 232 F CA -0.258 57.774 58.000 0.054 0.000 1.170 232 F CB 1.067 40.123 39.000 0.093 0.000 1.113 232 F HN 0.309 nan 8.300 nan 0.000 0.521 233 T N -1.547 113.074 114.554 0.112 0.000 3.272 233 T HA 0.113 4.463 4.350 -0.000 0.000 0.250 233 T C 0.369 175.070 174.700 0.001 0.000 1.082 233 T CA -0.253 61.862 62.100 0.025 0.000 0.968 233 T CB -0.718 68.158 68.868 0.013 0.000 1.015 233 T HN 0.394 nan 8.240 nan 0.000 0.563 234 S N 1.442 117.149 115.700 0.012 0.000 2.525 234 S HA 0.722 5.192 4.470 -0.000 0.000 0.290 234 S C -0.654 173.872 174.600 -0.124 0.000 1.152 234 S CA -1.013 57.133 58.200 -0.090 0.000 1.072 234 S CB 1.754 64.744 63.200 -0.349 0.000 1.027 234 S HN 0.367 nan 8.310 nan 0.000 0.500 235 L N 2.696 123.842 121.223 -0.129 0.000 2.385 235 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 235 L C -0.893 175.934 176.870 -0.072 0.000 0.990 235 L CA -0.364 54.353 54.840 -0.205 0.000 0.821 235 L CB 2.174 43.903 42.059 -0.550 0.000 1.279 235 L HN 1.066 nan 8.230 nan 0.000 0.412 236 S N 2.414 118.143 115.700 0.048 0.000 2.552 236 S HA 0.817 5.287 4.470 -0.000 0.000 0.314 236 S C -0.632 174.087 174.600 0.198 0.000 1.099 236 S CA -0.525 57.791 58.200 0.195 0.000 1.070 236 S CB 2.023 65.396 63.200 0.289 0.000 0.998 236 S HN 0.576 nan 8.310 nan 0.000 0.474 237 S N 0.990 116.836 115.700 0.243 0.000 2.840 237 S HA 0.793 5.262 4.470 -0.000 0.000 0.307 237 S C 0.237 174.883 174.600 0.077 0.000 1.180 237 S CA -0.477 57.847 58.200 0.206 0.000 0.846 237 S CB 0.937 64.296 63.200 0.264 0.000 1.233 237 S HN 1.177 nan 8.310 nan 0.000 0.548 238 G N 1.148 109.967 108.800 0.032 0.000 2.305 238 G HA2 0.399 4.359 3.960 -0.000 0.000 0.281 238 G HA3 0.399 4.359 3.960 -0.000 0.000 0.281 238 G C 0.681 175.339 174.900 -0.402 0.000 1.085 238 G CA 0.273 45.273 45.100 -0.167 0.000 1.211 238 G HN 0.734 nan 8.290 nan 0.000 0.421 239 G N 2.143 110.362 108.800 -0.968 0.000 2.597 239 G HA2 0.297 4.257 3.960 -0.000 0.000 0.194 239 G HA3 0.297 4.257 3.960 -0.000 0.000 0.194 239 G C 1.384 175.942 174.900 -0.571 0.000 1.625 239 G CA 1.509 46.115 45.100 -0.823 0.000 1.050 239 G HN 1.521 nan 8.290 nan 0.000 0.531 240 T N -2.548 111.710 114.554 -0.493 0.000 9.297 240 T HA -0.272 4.077 4.350 -0.000 0.000 0.393 240 T C 0.863 175.411 174.700 -0.253 0.000 1.628 240 T CA 1.897 63.856 62.100 -0.236 0.000 2.547 240 T CB -1.656 67.203 68.868 -0.015 0.000 2.891 240 T HN 1.929 nan 8.240 nan 0.000 1.219 241 A N -0.646 122.018 122.820 -0.259 0.000 3.176 241 A HA 0.560 4.880 4.320 -0.000 0.000 0.265 241 A C 0.376 177.860 177.584 -0.167 0.000 0.936 241 A CA -0.060 51.839 52.037 -0.229 0.000 1.033 241 A CB -0.668 18.247 19.000 -0.143 0.000 1.158 241 A HN 0.659 nan 8.150 nan 0.000 0.485 242 W N -0.387 120.741 121.300 -0.287 0.000 5.692 242 W HA -0.262 4.397 4.660 -0.000 0.000 0.371 242 W C 0.777 176.964 176.519 -0.552 0.000 1.354 242 W CA 0.649 57.720 57.345 -0.456 0.000 0.955 242 W CB -0.625 28.403 29.460 -0.720 0.000 2.465 242 W HN 0.669 nan 8.180 nan 0.000 1.554 243 N N 0.265 118.908 118.700 -0.095 0.000 2.241 243 N HA 0.052 4.792 4.740 -0.000 0.000 0.238 243 N C 0.163 175.652 175.510 -0.036 0.000 1.244 243 N CA 0.627 53.560 53.050 -0.196 0.000 0.880 243 N CB 0.230 38.643 38.487 -0.124 0.000 1.179 243 N HN 0.031 nan 8.380 nan 0.000 0.513 244 S N -0.418 115.323 115.700 0.069 0.000 2.601 244 S HA 0.363 4.833 4.470 -0.000 0.000 0.271 244 S C -1.539 173.274 174.600 0.355 0.000 1.305 244 S CA -0.952 57.347 58.200 0.165 0.000 1.022 244 S CB 1.444 64.745 63.200 0.168 0.000 0.940 244 S HN 0.043 nan 8.310 nan 0.000 0.525 245 P HA -0.182 nan 4.420 nan 0.000 0.222 245 P C 0.856 178.436 177.300 0.467 0.000 1.142 245 P CA 1.114 64.523 63.100 0.515 0.000 0.788 245 P CB -0.094 31.920 31.700 0.524 0.000 0.767 246 Y N -0.103 120.282 120.300 0.141 0.000 2.130 246 Y HA -0.201 4.349 4.550 -0.000 0.000 0.287 246 Y C 2.668 178.528 175.900 -0.066 0.000 1.124 246 Y CA 1.059 59.011 58.100 -0.246 0.000 1.118 246 Y CB -1.386 36.899 38.460 -0.291 0.000 0.994 246 Y HN -0.200 nan 8.280 nan 0.000 0.497 247 Y N -0.307 119.970 120.300 -0.038 0.000 2.114 247 Y HA -0.377 4.173 4.550 -0.000 0.000 0.282 247 Y C 2.084 177.926 175.900 -0.097 0.000 1.165 247 Y CA 2.319 60.277 58.100 -0.237 0.000 1.148 247 Y CB -0.980 37.385 38.460 -0.158 0.000 0.972 247 Y HN 0.223 nan 8.280 nan 0.000 0.504 248 Y N -0.929 119.404 120.300 0.056 0.000 2.263 248 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 248 Y C 2.614 178.464 175.900 -0.084 0.000 1.130 248 Y CA 1.036 59.181 58.100 0.076 0.000 1.179 248 Y CB -1.106 37.434 38.460 0.135 0.000 0.998 248 Y HN 0.182 nan 8.280 nan 0.000 0.532 249 A N -0.192 122.654 122.820 0.043 0.000 1.972 249 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 249 A C 2.286 179.483 177.584 -0.645 0.000 1.169 249 A CA 1.817 53.804 52.037 -0.083 0.000 0.635 249 A CB -1.027 18.112 19.000 0.232 0.000 0.810 249 A HN 0.461 nan 8.150 nan 0.000 0.446 250 S N -2.322 112.695 115.700 -1.139 0.000 2.603 250 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 250 S C 1.369 175.043 174.600 -1.543 0.000 0.972 250 S CA 0.951 57.865 58.200 -2.143 0.000 0.935 250 S CB -0.476 61.456 63.200 -2.113 0.000 0.769 250 S HN 0.577 nan 8.310 nan 0.000 0.536 251 Y N 0.702 120.612 120.300 -0.650 0.000 2.576 251 Y HA 0.464 5.014 4.550 -0.000 0.000 0.282 251 Y C 2.081 177.875 175.900 -0.177 0.000 1.139 251 Y CA -0.488 57.416 58.100 -0.325 0.000 1.265 251 Y CB -0.198 38.193 38.460 -0.116 0.000 1.376 251 Y HN 0.134 nan 8.280 nan 0.000 0.511 252 I N 0.359 120.930 120.570 0.002 0.000 2.394 252 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 252 I C 1.482 177.550 176.117 -0.082 0.000 1.136 252 I CA 1.087 62.341 61.300 -0.076 0.000 1.425 252 I CB -0.345 37.567 38.000 -0.147 0.000 1.079 252 I HN 0.292 nan 8.210 nan 0.000 0.425 253 N N 1.277 119.899 118.700 -0.132 0.000 2.092 253 N HA -0.082 4.658 4.740 -0.000 0.000 0.189 253 N C -0.585 174.919 175.510 -0.010 0.000 1.040 253 N CA 1.420 54.453 53.050 -0.028 0.000 0.845 253 N CB -1.775 36.764 38.487 0.086 0.000 1.017 253 N HN 0.202 nan 8.380 nan 0.000 0.426 254 P HA -0.107 nan 4.420 nan 0.000 0.215 254 P C 1.327 178.627 177.300 -0.000 0.000 1.153 254 P CA 1.241 64.334 63.100 -0.012 0.000 0.853 254 P CB 0.057 31.718 31.700 -0.065 0.000 0.788 255 E N 0.309 120.503 120.200 -0.010 0.000 2.026 255 E HA -0.211 4.139 4.350 -0.000 0.000 0.206 255 E C 1.845 178.469 176.600 0.040 0.000 1.028 255 E CA 1.760 58.173 56.400 0.022 0.000 0.845 255 E CB -1.152 28.563 29.700 0.025 0.000 0.772 255 E HN 0.038 nan 8.360 nan 0.000 0.462 256 I N 0.636 121.215 120.570 0.015 0.000 2.493 256 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 256 I C 2.382 178.547 176.117 0.081 0.000 1.160 256 I CA 1.137 62.464 61.300 0.045 0.000 1.445 256 I CB -1.691 36.304 38.000 -0.008 0.000 1.086 256 I HN 0.229 nan 8.210 nan 0.000 0.433 257 A N 1.437 124.284 122.820 0.044 0.000 1.883 257 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 257 A C 2.266 179.868 177.584 0.030 0.000 1.186 257 A CA 2.065 54.115 52.037 0.022 0.000 0.624 257 A CB -0.897 18.107 19.000 0.006 0.000 0.822 257 A HN 0.451 nan 8.150 nan 0.000 0.444 258 N N -1.507 117.220 118.700 0.044 0.000 2.120 258 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 258 N C 1.696 177.242 175.510 0.060 0.000 1.024 258 N CA 1.756 54.830 53.050 0.040 0.000 0.852 258 N CB -0.390 38.123 38.487 0.044 0.000 1.003 258 N HN 0.527 nan 8.380 nan 0.000 0.424 259 Y N 1.580 121.863 120.300 -0.028 0.000 2.228 259 Y HA -0.146 4.403 4.550 -0.000 0.000 0.285 259 Y C 2.103 177.981 175.900 -0.037 0.000 1.178 259 Y CA 1.499 59.580 58.100 -0.031 0.000 1.202 259 Y CB -0.162 38.278 38.460 -0.034 0.000 0.974 259 Y HN 0.121 nan 8.280 nan 0.000 0.527 260 I N -0.908 119.661 120.570 -0.003 0.000 2.585 260 I HA -0.156 4.013 4.170 -0.000 0.000 0.254 260 I C 2.389 178.446 176.117 -0.101 0.000 1.129 260 I CA 0.755 62.009 61.300 -0.077 0.000 1.455 260 I CB -0.354 37.637 38.000 -0.015 0.000 1.111 260 I HN -0.027 nan 8.210 nan 0.000 0.433 261 K N 0.787 121.147 120.400 -0.067 0.000 2.057 261 K HA -0.199 4.120 4.320 -0.000 0.000 0.207 261 K C 2.267 178.819 176.600 -0.080 0.000 1.049 261 K CA 1.405 57.655 56.287 -0.061 0.000 0.931 261 K CB 0.107 32.584 32.500 -0.039 0.000 0.714 261 K HN 0.243 nan 8.250 nan 0.000 0.440 262 Q N 0.113 119.851 119.800 -0.103 0.000 2.137 262 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 262 Q C 1.807 177.715 176.000 -0.153 0.000 0.960 262 Q CA 1.158 56.893 55.803 -0.113 0.000 0.847 262 Q CB 0.116 28.790 28.738 -0.107 0.000 0.915 262 Q HN 0.076 nan 8.270 nan 0.000 0.448 263 K N 0.998 121.256 120.400 -0.236 0.000 2.432 263 K HA -0.037 4.283 4.320 -0.000 0.000 0.196 263 K C 0.246 176.749 176.600 -0.162 0.000 1.038 263 K CA 0.041 56.178 56.287 -0.251 0.000 0.986 263 K CB -0.218 32.030 32.500 -0.419 0.000 0.782 263 K HN 0.132 nan 8.250 nan 0.000 0.485 264 N N 0.739 119.364 118.700 -0.126 0.000 2.698 264 N HA -0.142 4.598 4.740 -0.000 0.000 0.258 264 N C -2.546 172.917 175.510 -0.078 0.000 0.978 264 N CA 0.368 53.367 53.050 -0.085 0.000 0.777 264 N CB -0.354 38.093 38.487 -0.067 0.000 0.907 264 N HN 0.194 nan 8.380 nan 0.000 0.543 265 P HA 0.256 nan 4.420 nan 0.000 0.274 265 P C 0.267 177.539 177.300 -0.046 0.000 1.256 265 P CA -0.044 63.013 63.100 -0.073 0.000 0.795 265 P CB 0.920 32.570 31.700 -0.084 0.000 1.038 266 A N 1.144 123.942 122.820 -0.037 0.000 1.997 266 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 266 A C 1.129 178.712 177.584 -0.001 0.000 1.178 266 A CA 0.818 52.847 52.037 -0.014 0.000 0.698 266 A CB -0.231 18.762 19.000 -0.011 0.000 0.842 266 A HN 0.687 nan 8.150 nan 0.000 0.458 267 R N -1.987 118.502 120.500 -0.020 0.000 2.604 267 R HA 0.577 4.916 4.340 -0.000 0.000 0.281 267 R C -1.132 175.142 176.300 -0.043 0.000 1.020 267 R CA -0.309 55.788 56.100 -0.006 0.000 0.899 267 R CB 1.503 31.809 30.300 0.010 0.000 1.205 267 R HN -0.134 nan 8.270 nan 0.000 0.450 268 V N 2.412 122.320 119.914 -0.010 0.000 3.432 268 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 268 V C 1.139 177.237 176.094 0.007 0.000 1.464 268 V CA 0.536 62.823 62.300 -0.021 0.000 1.046 268 V CB -0.111 31.714 31.823 0.004 0.000 0.887 268 V HN 1.201 nan 8.190 nan 0.000 0.441 269 G N 0.461 109.299 108.800 0.063 0.000 2.598 269 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 269 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 269 G C -0.821 174.276 174.900 0.328 0.000 1.302 269 G CA -0.061 45.110 45.100 0.119 0.000 0.903 269 G HN 0.255 nan 8.290 nan 0.000 0.575 270 W N 0.227 121.558 121.300 0.052 0.000 2.316 270 W HA 0.564 5.224 4.660 -0.000 0.000 0.308 270 W C 0.099 176.580 176.519 -0.063 0.000 1.106 270 W CA -1.163 56.187 57.345 0.008 0.000 1.262 270 W CB 0.963 30.429 29.460 0.010 0.000 1.233 270 W HN 0.434 nan 8.180 nan 0.000 0.447 271 V N 6.660 126.654 119.914 0.134 0.000 2.288 271 V HA 0.185 4.305 4.120 -0.000 0.000 0.266 271 V C 0.059 176.117 176.094 -0.060 0.000 1.048 271 V CA -0.786 61.525 62.300 0.018 0.000 0.842 271 V CB -0.120 31.719 31.823 0.028 0.000 1.064 271 V HN 0.158 nan 8.190 nan 0.000 0.472 272 I N 5.780 126.226 120.570 -0.206 0.000 2.371 272 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 272 I C 0.462 176.556 176.117 -0.039 0.000 1.028 272 I CA 0.485 61.638 61.300 -0.245 0.000 1.345 272 I CB 0.991 38.548 38.000 -0.738 0.000 1.407 272 I HN 0.811 nan 8.210 nan 0.000 0.501 273 Q N 3.788 123.622 119.800 0.058 0.000 2.683 273 Q HA 0.660 4.999 4.340 -0.000 0.000 0.302 273 Q C -1.550 174.572 176.000 0.204 0.000 1.042 273 Q CA -1.111 54.772 55.803 0.133 0.000 0.773 273 Q CB 1.794 30.610 28.738 0.129 0.000 1.508 273 Q HN 0.340 nan 8.270 nan 0.000 0.459 274 D N -0.703 119.848 120.400 0.251 0.000 2.440 274 D HA 0.281 4.920 4.640 -0.000 0.000 0.258 274 D C -0.906 175.621 176.300 0.378 0.000 1.092 274 D CA -0.310 53.875 54.000 0.309 0.000 1.016 274 D CB 0.284 41.353 40.800 0.449 0.000 1.141 274 D HN 0.549 nan 8.370 nan 0.000 0.552 275 Y N -0.194 120.288 120.300 0.304 0.000 3.003 275 Y HA -0.242 4.308 4.550 -0.000 0.000 0.211 275 Y C 0.657 176.732 175.900 0.292 0.000 1.192 275 Y CA 0.084 58.382 58.100 0.330 0.000 0.795 275 Y CB -1.239 37.561 38.460 0.566 0.000 1.172 275 Y HN 0.247 nan 8.280 nan 0.000 0.420 276 I N 2.950 123.646 120.570 0.210 0.000 2.436 276 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 276 I C 0.303 176.546 176.117 0.210 0.000 1.083 276 I CA 0.048 61.435 61.300 0.145 0.000 1.372 276 I CB 0.087 38.047 38.000 -0.066 0.000 1.408 276 I HN 0.674 nan 8.210 nan 0.000 0.516 277 N N 4.760 123.622 118.700 0.270 0.000 3.667 277 N HA 0.267 5.007 4.740 -0.000 0.000 0.347 277 N C -0.923 174.807 175.510 0.366 0.000 1.550 277 N CA -0.612 52.649 53.050 0.352 0.000 0.731 277 N CB 0.568 39.186 38.487 0.219 0.000 2.741 277 N HN 0.442 nan 8.380 nan 0.000 0.555 278 E N -1.302 119.035 120.200 0.227 0.000 2.846 278 E HA 0.272 4.621 4.350 -0.000 0.000 0.211 278 E C 0.040 176.648 176.600 0.013 0.000 0.975 278 E CA -0.098 56.430 56.400 0.213 0.000 1.211 278 E CB 0.738 30.618 29.700 0.301 0.000 1.052 278 E HN 0.396 nan 8.360 nan 0.000 0.487 279 K N 0.441 120.679 120.400 -0.269 0.000 2.029 279 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 279 K C 0.469 177.001 176.600 -0.113 0.000 1.042 279 K CA 0.634 56.705 56.287 -0.361 0.000 0.949 279 K CB -0.031 31.960 32.500 -0.848 0.000 0.740 279 K HN 0.055 nan 8.250 nan 0.000 0.442 280 W N 2.029 123.367 121.300 0.065 0.000 2.364 280 W HA -0.129 4.531 4.660 -0.000 0.000 0.343 280 W C 1.940 178.462 176.519 0.005 0.000 1.237 280 W CA -0.530 56.813 57.345 -0.004 0.000 1.319 280 W CB 0.116 29.572 29.460 -0.005 0.000 1.179 280 W HN 0.172 nan 8.180 nan 0.000 0.578 281 S N 2.510 118.362 115.700 0.254 0.000 2.492 281 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 281 S C -0.268 174.381 174.600 0.080 0.000 1.050 281 S CA 1.961 60.234 58.200 0.120 0.000 1.203 281 S CB -1.265 61.974 63.200 0.064 0.000 1.161 281 S HN 0.475 nan 8.310 nan 0.000 0.417 282 P HA 0.408 nan 4.420 nan 0.000 0.251 282 P C -0.644 176.635 177.300 -0.034 0.000 1.223 282 P CA -0.034 63.074 63.100 0.014 0.000 0.796 282 P CB -0.084 31.619 31.700 0.005 0.000 1.068 283 L N -0.702 120.505 121.223 -0.027 0.000 2.827 283 L HA -0.163 4.176 4.340 -0.000 0.000 0.637 283 L C 1.172 177.874 176.870 -0.280 0.000 1.007 283 L CA -0.271 54.438 54.840 -0.217 0.000 1.336 283 L CB -1.290 40.513 42.059 -0.427 0.000 1.826 283 L HN 0.074 nan 8.230 nan 0.000 0.871 284 L N 3.193 124.346 121.223 -0.117 0.000 2.042 284 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 284 L C 2.433 179.231 176.870 -0.120 0.000 1.076 284 L CA 2.731 57.540 54.840 -0.051 0.000 0.749 284 L CB -0.154 41.955 42.059 0.083 0.000 0.893 284 L HN 0.846 nan 8.230 nan 0.000 0.432 285 Y N -1.100 119.133 120.300 -0.112 0.000 2.224 285 Y HA -0.263 4.287 4.550 -0.000 0.000 0.289 285 Y C 2.536 178.241 175.900 -0.324 0.000 1.146 285 Y CA 1.294 59.249 58.100 -0.242 0.000 1.182 285 Y CB -1.212 37.050 38.460 -0.330 0.000 0.983 285 Y HN 0.231 nan 8.280 nan 0.000 0.524 286 Q N 0.316 119.729 119.800 -0.646 0.000 2.123 286 Q HA -0.161 4.179 4.340 -0.000 0.000 0.199 286 Q C 1.797 177.676 176.000 -0.201 0.000 0.966 286 Q CA 1.461 57.057 55.803 -0.344 0.000 0.845 286 Q CB 0.086 28.690 28.738 -0.223 0.000 0.907 286 Q HN 0.471 nan 8.270 nan 0.000 0.439 287 E N -0.202 119.884 120.200 -0.189 0.000 2.106 287 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 287 E C 2.123 178.652 176.600 -0.118 0.000 0.984 287 E CA 0.883 57.213 56.400 -0.116 0.000 0.806 287 E CB -0.177 29.474 29.700 -0.082 0.000 0.750 287 E HN 0.219 nan 8.360 nan 0.000 0.458 288 V N 1.473 121.305 119.914 -0.136 0.000 2.343 288 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 288 V C 2.403 178.369 176.094 -0.214 0.000 1.051 288 V CA 1.337 63.561 62.300 -0.127 0.000 1.036 288 V CB -0.436 31.326 31.823 -0.102 0.000 0.654 288 V HN 0.167 nan 8.190 nan 0.000 0.451 289 I N -0.488 119.863 120.570 -0.365 0.000 2.142 289 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 289 I C 2.760 178.707 176.117 -0.284 0.000 1.078 289 I CA 1.578 62.514 61.300 -0.608 0.000 1.343 289 I CB -0.428 37.056 38.000 -0.862 0.000 1.046 289 I HN 0.161 nan 8.210 nan 0.000 0.405 290 R N 0.695 121.097 120.500 -0.164 0.000 2.133 290 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 290 R C 2.161 178.436 176.300 -0.041 0.000 1.151 290 R CA 1.489 57.550 56.100 -0.066 0.000 0.971 290 R CB -0.532 29.738 30.300 -0.049 0.000 0.866 290 R HN 0.395 nan 8.270 nan 0.000 0.447 291 A N 0.904 123.692 122.820 -0.054 0.000 2.259 291 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 291 A C 1.216 178.806 177.584 0.009 0.000 1.178 291 A CA 0.901 52.923 52.037 -0.025 0.000 0.734 291 A CB -0.272 18.711 19.000 -0.030 0.000 0.774 291 A HN 0.284 nan 8.150 nan 0.000 0.481 292 N N -0.089 118.623 118.700 0.021 0.000 2.336 292 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 292 N C 1.512 177.073 175.510 0.084 0.000 1.113 292 N CA 0.664 53.766 53.050 0.086 0.000 0.858 292 N CB 0.057 38.641 38.487 0.162 0.000 0.970 292 N HN 0.783 nan 8.380 nan 0.000 0.471 293 K N 1.552 121.982 120.400 0.051 0.000 2.218 293 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 293 K C 1.597 178.225 176.600 0.048 0.000 1.046 293 K CA 1.660 57.975 56.287 0.048 0.000 0.933 293 K CB 0.019 32.534 32.500 0.025 0.000 0.728 293 K HN 0.058 nan 8.250 nan 0.000 0.454 294 S N 0.376 116.103 115.700 0.045 0.000 2.481 294 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 294 S C 1.808 176.440 174.600 0.054 0.000 0.996 294 S CA 0.581 58.806 58.200 0.041 0.000 0.942 294 S CB -0.178 63.041 63.200 0.031 0.000 0.768 294 S HN 0.331 nan 8.310 nan 0.000 0.520 295 L N 0.418 121.687 121.223 0.075 0.000 2.354 295 L HA 0.348 4.688 4.340 -0.000 0.000 0.212 295 L C 1.199 178.116 176.870 0.078 0.000 1.091 295 L CA 0.129 55.019 54.840 0.084 0.000 0.828 295 L CB -0.349 41.778 42.059 0.114 0.000 0.973 295 L HN 0.245 nan 8.230 nan 0.000 0.461 296 I N 0.000 120.618 120.570 0.080 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 296 I CA 0.000 61.343 61.300 0.072 0.000 1.566 296 I CB 0.000 38.046 38.000 0.076 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494