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 3ls2_1_D DATA FIRST_RESID 2 DATA SEQUENCE LENISSVKVS GGWHKQYTHS AVSTHCTMRF AVFLPPGASE SNKVPVLYWL DATA SEQUENCE SGLTCTDENF MQKAGAFKKA AELGIAIVAP DTSPRGDNVP NEDSYDFAQG DATA SEQUENCE AGFYVNATQA PYNTHFNMYD YVVNELPALI EQHFPVTSTK AISGHSMGGH DATA SEQUENCE GALMIALKNP QDYVSASAFS PIVNPINCPW GVKAFTGYLG ADKTTWAQYD DATA SEQUENCE SCKLMAKAEQ SNYLPMLVSQ GDADNFLDEQ LKPQNLVAVA KQKDYPLTLE DATA SEQUENCE MQTGYDHSYF FISSFIDQHL VFHHQYLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.917 176.870 0.078 0.000 1.165 2 L CA 0.000 54.872 54.840 0.053 0.000 0.813 2 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 3 E N 3.117 123.386 120.200 0.116 0.000 2.179 3 E HA 0.322 4.672 4.350 -0.000 0.000 0.275 3 E C -0.728 175.881 176.600 0.016 0.000 0.945 3 E CA -0.683 55.755 56.400 0.062 0.000 0.792 3 E CB 2.154 31.863 29.700 0.014 0.000 1.125 3 E HN 0.568 nan 8.360 nan 0.000 0.397 4 N N 4.371 123.001 118.700 -0.116 0.000 2.415 4 N HA 0.082 4.822 4.740 -0.000 0.000 0.246 4 N C 0.833 176.157 175.510 -0.310 0.000 1.078 4 N CA -0.094 52.660 53.050 -0.494 0.000 0.942 4 N CB 0.499 38.727 38.487 -0.431 0.000 1.140 4 N HN 0.544 nan 8.380 nan 0.000 0.501 5 I N 0.799 121.187 120.570 -0.304 0.000 3.427 5 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 5 I C 0.155 176.188 176.117 -0.139 0.000 1.249 5 I CA -0.123 61.077 61.300 -0.168 0.000 1.421 5 I CB 0.164 38.096 38.000 -0.114 0.000 1.086 5 I HN 0.261 nan 8.210 nan 0.000 0.448 6 S N -0.184 115.407 115.700 -0.182 0.000 2.556 6 S HA 0.704 5.173 4.470 -0.000 0.000 0.271 6 S C -0.571 173.980 174.600 -0.081 0.000 1.135 6 S CA -0.509 57.641 58.200 -0.083 0.000 0.858 6 S CB 2.184 65.379 63.200 -0.008 0.000 1.114 6 S HN 0.207 nan 8.310 nan 0.000 0.468 7 S N 0.699 116.414 115.700 0.025 0.000 2.592 7 S HA 0.703 5.173 4.470 -0.000 0.000 0.275 7 S C -1.809 172.924 174.600 0.222 0.000 1.169 7 S CA -0.411 57.859 58.200 0.117 0.000 0.958 7 S CB 1.299 64.530 63.200 0.053 0.000 1.095 7 S HN 1.815 nan 8.310 nan 0.000 0.471 8 V N 5.044 125.137 119.914 0.299 0.000 2.969 8 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 8 V C -0.920 175.138 176.094 -0.060 0.000 1.192 8 V CA -0.793 61.597 62.300 0.150 0.000 0.962 8 V CB 2.024 33.867 31.823 0.033 0.000 1.045 8 V HN 0.952 nan 8.190 nan 0.000 0.428 9 K N 3.900 124.023 120.400 -0.463 0.000 2.276 9 K HA 0.684 5.004 4.320 -0.000 0.000 0.283 9 K C -1.371 174.893 176.600 -0.560 0.000 1.044 9 K CA -0.191 55.472 56.287 -1.040 0.000 0.944 9 K CB 1.499 33.235 32.500 -1.273 0.000 1.012 9 K HN 0.611 nan 8.250 nan 0.000 0.472 10 V N 3.671 123.278 119.914 -0.511 0.000 2.711 10 V HA 0.161 4.281 4.120 -0.000 0.000 0.304 10 V C -0.788 175.181 176.094 -0.208 0.000 1.097 10 V CA -0.267 61.808 62.300 -0.374 0.000 0.906 10 V CB 1.745 33.199 31.823 -0.614 0.000 1.015 10 V HN 0.988 nan 8.190 nan 0.000 0.427 11 S N 4.806 120.422 115.700 -0.141 0.000 3.559 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.369 11 S C 1.457 176.055 174.600 -0.004 0.000 0.987 11 S CA 1.639 59.816 58.200 -0.039 0.000 1.187 11 S CB -1.380 61.837 63.200 0.028 0.000 0.914 11 S HN 2.659 nan 8.310 nan 0.000 0.480 12 G N -1.239 107.502 108.800 -0.098 0.000 2.267 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 12 G C 0.538 175.364 174.900 -0.124 0.000 0.998 12 G CA 0.548 45.597 45.100 -0.085 0.000 0.620 12 G HN 1.488 nan 8.290 nan 0.000 0.529 13 G N -1.526 107.206 108.800 -0.114 0.000 2.828 13 G HA2 0.577 4.537 3.960 -0.000 0.000 0.244 13 G HA3 0.577 4.537 3.960 -0.000 0.000 0.244 13 G C -1.019 173.578 174.900 -0.505 0.000 1.365 13 G CA -0.699 44.291 45.100 -0.183 0.000 1.041 13 G HN 0.417 nan 8.290 nan 0.000 0.560 14 W N -0.711 120.477 121.300 -0.187 0.000 2.839 14 W HA 0.436 5.096 4.660 -0.000 0.000 0.334 14 W C -0.583 175.957 176.519 0.035 0.000 1.064 14 W CA -0.716 56.596 57.345 -0.055 0.000 1.236 14 W CB 1.508 30.938 29.460 -0.051 0.000 1.405 14 W HN 0.493 nan 8.180 nan 0.000 0.478 15 H N 3.848 123.032 119.070 0.191 0.000 2.504 15 H HA 0.509 5.065 4.556 -0.000 0.000 0.322 15 H C -1.061 174.382 175.328 0.193 0.000 1.055 15 H CA -0.212 55.947 56.048 0.186 0.000 1.231 15 H CB 0.874 30.613 29.762 -0.038 0.000 1.417 15 H HN 0.517 nan 8.280 nan 0.000 0.472 16 K N 4.583 124.843 120.400 -0.233 0.000 2.468 16 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 16 K C -0.667 175.765 176.600 -0.281 0.000 0.932 16 K CA -0.818 55.357 56.287 -0.187 0.000 0.794 16 K CB 2.945 35.444 32.500 -0.001 0.000 1.241 16 K HN 0.595 nan 8.250 nan 0.000 0.428 17 Q N 1.591 121.185 119.800 -0.344 0.000 2.235 17 Q HA 0.442 4.781 4.340 -0.000 0.000 0.256 17 Q C -1.256 174.436 176.000 -0.514 0.000 0.951 17 Q CA -0.708 54.942 55.803 -0.256 0.000 0.890 17 Q CB 1.362 30.034 28.738 -0.111 0.000 1.279 17 Q HN 0.427 nan 8.270 nan 0.000 0.444 18 Y N -0.554 119.472 120.300 -0.457 0.000 2.581 18 Y HA 0.522 5.072 4.550 -0.000 0.000 0.345 18 Y C -0.062 175.564 175.900 -0.456 0.000 1.036 18 Y CA -0.824 56.967 58.100 -0.515 0.000 1.042 18 Y CB 2.389 40.386 38.460 -0.772 0.000 1.289 18 Y HN 0.603 nan 8.280 nan 0.000 0.471 19 T N -1.454 113.088 114.554 -0.020 0.000 2.906 19 T HA 0.823 5.173 4.350 -0.000 0.000 0.295 19 T C -1.245 173.618 174.700 0.272 0.000 1.061 19 T CA -0.823 61.346 62.100 0.116 0.000 1.000 19 T CB 2.130 71.031 68.868 0.054 0.000 1.103 19 T HN 0.939 nan 8.240 nan 0.000 0.486 20 H N -1.662 117.474 119.070 0.110 0.000 3.003 20 H HA 0.665 5.221 4.556 -0.000 0.000 0.327 20 H C -1.340 174.060 175.328 0.120 0.000 1.353 20 H CA -1.207 54.918 56.048 0.129 0.000 1.142 20 H CB 0.916 30.801 29.762 0.206 0.000 1.864 20 H HN 0.485 nan 8.280 nan 0.000 0.529 21 S N 1.017 116.715 115.700 -0.003 0.000 2.485 21 S HA 0.465 4.935 4.470 -0.000 0.000 0.312 21 S C 0.172 174.675 174.600 -0.162 0.000 1.102 21 S CA -0.221 57.929 58.200 -0.084 0.000 1.066 21 S CB -0.108 63.093 63.200 0.001 0.000 1.102 21 S HN 0.749 nan 8.310 nan 0.000 0.519 22 A N 3.691 126.317 122.820 -0.323 0.000 2.454 22 A HA 0.333 4.653 4.320 -0.000 0.000 0.260 22 A C 1.275 178.801 177.584 -0.097 0.000 1.106 22 A CA -0.528 51.403 52.037 -0.176 0.000 0.780 22 A CB 0.135 19.062 19.000 -0.122 0.000 1.044 22 A HN 0.620 nan 8.150 nan 0.000 0.498 23 V N 3.258 123.143 119.914 -0.049 0.000 2.283 23 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 23 V C 2.855 178.756 176.094 -0.322 0.000 1.039 23 V CA 2.681 64.873 62.300 -0.180 0.000 1.016 23 V CB -0.929 30.849 31.823 -0.074 0.000 0.650 23 V HN 1.124 nan 8.190 nan 0.000 0.449 24 S N 1.189 116.841 115.700 -0.079 0.000 2.402 24 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 24 S C 1.787 176.374 174.600 -0.020 0.000 1.030 24 S CA 2.034 60.227 58.200 -0.012 0.000 1.003 24 S CB -0.854 62.431 63.200 0.143 0.000 0.813 24 S HN 0.762 nan 8.310 nan 0.000 0.477 25 T N -3.201 111.325 114.554 -0.046 0.000 3.069 25 T HA 0.251 4.601 4.350 -0.000 0.000 0.252 25 T C 0.033 174.803 174.700 0.117 0.000 1.053 25 T CA 0.112 62.216 62.100 0.006 0.000 0.964 25 T CB -0.738 68.046 68.868 -0.140 0.000 1.005 25 T HN 0.524 nan 8.240 nan 0.000 0.532 26 H N 0.749 119.816 119.070 -0.004 0.000 2.626 26 H HA -0.095 4.461 4.556 -0.000 0.000 0.317 26 H C 0.504 175.893 175.328 0.101 0.000 1.140 26 H CA 0.575 56.629 56.048 0.010 0.000 1.134 26 H CB -2.499 27.206 29.762 -0.096 0.000 1.486 26 H HN 0.933 nan 8.280 nan 0.000 0.417 27 C N -3.842 115.504 119.300 0.077 0.000 3.275 27 C HA 0.614 5.074 4.460 -0.000 0.000 0.340 27 C C 0.454 175.400 174.990 -0.074 0.000 1.366 27 C CA -0.716 58.318 59.018 0.027 0.000 1.227 27 C CB 1.423 29.165 27.740 0.004 0.000 1.512 27 C HN 0.415 nan 8.230 nan 0.000 0.461 28 T N 3.142 117.655 114.554 -0.068 0.000 2.901 28 T HA 0.516 4.866 4.350 -0.000 0.000 0.301 28 T C -0.022 174.615 174.700 -0.104 0.000 1.012 28 T CA 0.234 62.286 62.100 -0.081 0.000 1.135 28 T CB 0.304 69.152 68.868 -0.033 0.000 0.936 28 T HN 0.652 nan 8.240 nan 0.000 0.539 29 M N 2.711 122.248 119.600 -0.104 0.000 2.457 29 M HA 0.448 4.928 4.480 -0.000 0.000 0.300 29 M C -0.275 176.148 176.300 0.205 0.000 1.141 29 M CA -0.657 54.631 55.300 -0.020 0.000 0.901 29 M CB 2.519 35.048 32.600 -0.118 0.000 1.687 29 M HN 0.535 nan 8.290 nan 0.000 0.449 30 R N 2.626 123.229 120.500 0.173 0.000 2.514 30 R HA 0.801 5.141 4.340 -0.000 0.000 0.301 30 R C -1.730 174.744 176.300 0.290 0.000 0.962 30 R CA -0.273 55.920 56.100 0.156 0.000 0.882 30 R CB 1.429 31.771 30.300 0.069 0.000 1.143 30 R HN 0.600 nan 8.270 nan 0.000 0.452 31 F N 0.809 120.904 119.950 0.242 0.000 2.643 31 F HA 0.840 5.367 4.527 -0.000 0.000 0.314 31 F C -1.642 174.273 175.800 0.191 0.000 1.096 31 F CA -1.242 56.887 58.000 0.215 0.000 0.953 31 F CB 1.364 40.494 39.000 0.216 0.000 1.345 31 F HN 0.537 nan 8.300 nan 0.000 0.468 32 A N 1.398 124.480 122.820 0.436 0.000 2.355 32 A HA 0.871 5.191 4.320 -0.000 0.000 0.324 32 A C -1.680 176.083 177.584 0.298 0.000 1.117 32 A CA -0.896 51.296 52.037 0.259 0.000 0.785 32 A CB 1.657 20.791 19.000 0.224 0.000 1.254 32 A HN 0.885 nan 8.150 nan 0.000 0.453 33 V N 1.514 121.551 119.914 0.205 0.000 2.709 33 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 33 V C -1.293 174.938 176.094 0.228 0.000 1.062 33 V CA -0.377 62.017 62.300 0.158 0.000 0.901 33 V CB 1.723 33.574 31.823 0.046 0.000 1.003 33 V HN 0.840 nan 8.190 nan 0.000 0.425 34 F N 5.596 125.640 119.950 0.156 0.000 2.449 34 F HA 0.729 5.256 4.527 -0.000 0.000 0.342 34 F C -1.023 174.888 175.800 0.186 0.000 1.127 34 F CA -0.753 57.382 58.000 0.225 0.000 0.975 34 F CB 1.153 40.397 39.000 0.407 0.000 1.146 34 F HN 0.315 nan 8.300 nan 0.000 0.444 35 L N 8.726 129.527 121.223 -0.704 0.000 2.287 35 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 35 L C -2.201 174.125 176.870 -0.906 0.000 1.022 35 L CA -2.060 52.468 54.840 -0.520 0.000 0.814 35 L CB 1.727 43.723 42.059 -0.104 0.000 1.217 35 L HN 0.464 nan 8.230 nan 0.000 0.420 36 P HA 0.214 nan 4.420 nan 0.000 0.274 36 P C -2.647 174.615 177.300 -0.063 0.000 1.237 36 P CA -1.706 61.260 63.100 -0.222 0.000 0.793 36 P CB -0.104 31.641 31.700 0.074 0.000 0.977 37 P HA -0.029 nan 4.420 nan 0.000 0.263 37 P C 1.157 178.490 177.300 0.056 0.000 1.175 37 P CA 1.667 64.802 63.100 0.058 0.000 0.761 37 P CB -0.385 31.353 31.700 0.064 0.000 0.794 38 G N 1.925 110.764 108.800 0.066 0.000 2.212 38 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.266 38 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.266 38 G C 0.493 175.416 174.900 0.039 0.000 0.978 38 G CA 0.077 45.208 45.100 0.050 0.000 0.632 38 G HN 0.881 nan 8.290 nan 0.000 0.537 39 A N 0.363 123.204 122.820 0.034 0.000 2.545 39 A HA 0.606 4.926 4.320 -0.000 0.000 0.253 39 A C 0.899 178.495 177.584 0.021 0.000 1.074 39 A CA 1.575 53.628 52.037 0.025 0.000 0.760 39 A CB -0.014 18.993 19.000 0.012 0.000 1.005 39 A HN 2.132 nan 8.150 nan 0.000 0.506 40 S N 0.938 116.648 115.700 0.016 0.000 2.794 40 S HA 0.531 5.001 4.470 -0.000 0.000 0.299 40 S C 0.553 175.153 174.600 0.001 0.000 1.179 40 S CA -0.076 58.126 58.200 0.004 0.000 0.838 40 S CB 1.002 64.203 63.200 0.002 0.000 1.206 40 S HN 0.537 nan 8.310 nan 0.000 0.523 41 E N 1.109 121.303 120.200 -0.010 0.000 2.150 41 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 41 E C 1.646 178.241 176.600 -0.008 0.000 0.985 41 E CA 1.768 58.160 56.400 -0.013 0.000 0.814 41 E CB -0.265 29.420 29.700 -0.024 0.000 0.752 41 E HN 0.674 nan 8.360 nan 0.000 0.466 42 S N -1.060 114.637 115.700 -0.005 0.000 2.556 42 S HA 0.129 4.598 4.470 -0.000 0.000 0.216 42 S C 0.511 175.114 174.600 0.005 0.000 0.970 42 S CA -0.095 58.104 58.200 -0.002 0.000 0.912 42 S CB -0.062 63.136 63.200 -0.003 0.000 0.790 42 S HN 0.167 nan 8.310 nan 0.000 0.504 43 N N 1.398 120.103 118.700 0.009 0.000 2.673 43 N HA 0.210 4.950 4.740 -0.000 0.000 0.265 43 N C -1.379 174.144 175.510 0.021 0.000 1.709 43 N CA -0.266 52.794 53.050 0.016 0.000 0.792 43 N CB 0.461 38.960 38.487 0.020 0.000 1.286 43 N HN 0.162 nan 8.380 nan 0.000 0.506 44 K N 0.282 120.693 120.400 0.019 0.000 2.326 44 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 44 K C 0.223 176.842 176.600 0.032 0.000 1.018 44 K CA -0.421 55.881 56.287 0.024 0.000 0.962 44 K CB 1.142 33.653 32.500 0.018 0.000 0.953 44 K HN 0.241 nan 8.250 nan 0.000 0.475 45 V N -0.031 119.906 119.914 0.039 0.000 2.881 45 V HA 0.573 4.693 4.120 -0.000 0.000 0.316 45 V C -2.365 173.760 176.094 0.052 0.000 1.070 45 V CA -2.582 59.749 62.300 0.053 0.000 0.976 45 V CB 1.440 33.300 31.823 0.062 0.000 1.038 45 V HN 0.664 nan 8.190 nan 0.000 0.446 46 P HA 0.351 nan 4.420 nan 0.000 0.274 46 P C -0.911 176.433 177.300 0.074 0.000 1.256 46 P CA -0.196 62.946 63.100 0.069 0.000 0.795 46 P CB 1.413 33.163 31.700 0.085 0.000 1.038 47 V N 1.338 121.296 119.914 0.073 0.000 2.735 47 V HA 0.349 4.469 4.120 -0.000 0.000 0.310 47 V C -0.094 176.054 176.094 0.091 0.000 1.061 47 V CA -0.781 61.542 62.300 0.039 0.000 0.913 47 V CB 1.787 33.581 31.823 -0.048 0.000 1.005 47 V HN 0.412 nan 8.190 nan 0.000 0.428 48 L N 4.506 125.752 121.223 0.039 0.000 2.319 48 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 48 L C -1.225 175.652 176.870 0.012 0.000 1.005 48 L CA -0.088 54.793 54.840 0.068 0.000 0.828 48 L CB 0.973 43.076 42.059 0.073 0.000 1.227 48 L HN 0.540 nan 8.230 nan 0.000 0.415 49 Y N 4.472 124.777 120.300 0.008 0.000 2.304 49 Y HA 0.318 4.868 4.550 -0.000 0.000 0.328 49 Y C -0.390 175.495 175.900 -0.026 0.000 1.123 49 Y CA 0.115 58.206 58.100 -0.014 0.000 1.218 49 Y CB 1.117 39.557 38.460 -0.033 0.000 1.207 49 Y HN 0.612 nan 8.280 nan 0.000 0.495 50 W N 7.099 128.312 121.300 -0.146 0.000 2.411 50 W HA 0.543 5.203 4.660 -0.000 0.000 0.317 50 W C -2.165 174.236 176.519 -0.196 0.000 1.030 50 W CA -1.123 56.045 57.345 -0.295 0.000 1.239 50 W CB 1.023 30.032 29.460 -0.752 0.000 1.304 50 W HN 0.434 nan 8.180 nan 0.000 0.437 51 L N 6.036 126.751 121.223 -0.846 0.000 2.282 51 L HA 0.297 4.637 4.340 -0.000 0.000 0.288 51 L C 0.684 177.164 176.870 -0.651 0.000 1.033 51 L CA -0.399 54.072 54.840 -0.616 0.000 0.807 51 L CB 1.529 43.081 42.059 -0.846 0.000 1.209 51 L HN 0.246 nan 8.230 nan 0.000 0.423 52 S N 1.087 116.734 115.700 -0.088 0.000 2.652 52 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 52 S C 0.502 175.173 174.600 0.118 0.000 1.243 52 S CA -0.447 57.846 58.200 0.155 0.000 0.999 52 S CB 1.766 65.183 63.200 0.361 0.000 0.973 52 S HN 0.760 nan 8.310 nan 0.000 0.544 53 G N 0.067 108.945 108.800 0.130 0.000 2.510 53 G HA2 0.506 4.466 3.960 -0.000 0.000 0.280 53 G HA3 0.506 4.466 3.960 -0.000 0.000 0.280 53 G C -0.431 174.431 174.900 -0.064 0.000 1.386 53 G CA -0.998 44.066 45.100 -0.061 0.000 1.047 53 G HN 0.639 nan 8.290 nan 0.000 0.527 54 L N 0.950 122.046 121.223 -0.211 0.000 2.615 54 L HA 0.021 4.361 4.340 -0.000 0.000 0.284 54 L C 1.812 178.688 176.870 0.011 0.000 1.237 54 L CA 1.477 56.215 54.840 -0.169 0.000 0.905 54 L CB 0.138 42.019 42.059 -0.296 0.000 1.149 54 L HN 1.132 nan 8.230 nan 0.000 0.499 55 T N -0.771 113.804 114.554 0.035 0.000 6.974 55 T HA -0.232 4.118 4.350 -0.000 0.000 0.287 55 T C 0.381 175.127 174.700 0.077 0.000 2.146 55 T CA 0.773 62.918 62.100 0.076 0.000 3.451 55 T CB -2.122 66.810 68.868 0.107 0.000 1.630 55 T HN 0.592 nan 8.240 nan 0.000 1.173 56 C N 2.337 121.693 119.300 0.093 0.000 2.396 56 C HA 0.872 5.332 4.460 -0.000 0.000 0.359 56 C C 1.648 176.699 174.990 0.101 0.000 1.307 56 C CA 0.179 59.268 59.018 0.119 0.000 2.392 56 C CB 1.253 29.116 27.740 0.205 0.000 2.245 56 C HN 0.991 nan 8.230 nan 0.000 0.615 57 T N -2.058 112.564 114.554 0.113 0.000 2.604 57 T HA 0.314 4.664 4.350 -0.000 0.000 0.267 57 T C 0.657 175.462 174.700 0.175 0.000 0.923 57 T CA 0.068 62.239 62.100 0.118 0.000 1.077 57 T CB 0.526 69.445 68.868 0.086 0.000 1.392 57 T HN 0.714 nan 8.240 nan 0.000 0.531 58 D N -0.075 120.440 120.400 0.191 0.000 2.277 58 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 58 D C 1.319 177.760 176.300 0.236 0.000 0.962 58 D CA 0.781 54.932 54.000 0.252 0.000 0.865 58 D CB -0.147 40.813 40.800 0.267 0.000 0.939 58 D HN 0.765 nan 8.370 nan 0.000 0.510 59 E N 0.871 121.163 120.200 0.154 0.000 2.106 59 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 59 E C 1.974 178.553 176.600 -0.035 0.000 0.984 59 E CA 0.394 56.845 56.400 0.086 0.000 0.806 59 E CB -0.156 29.571 29.700 0.045 0.000 0.750 59 E HN 0.379 nan 8.360 nan 0.000 0.458 60 N N 0.951 119.603 118.700 -0.080 0.000 2.037 60 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 60 N C 1.875 177.036 175.510 -0.581 0.000 1.034 60 N CA 1.394 54.239 53.050 -0.342 0.000 0.861 60 N CB -0.442 37.859 38.487 -0.309 0.000 1.039 60 N HN 0.119 nan 8.380 nan 0.000 0.427 61 F N 1.908 121.592 119.950 -0.443 0.000 2.113 61 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 61 F C 2.506 178.054 175.800 -0.420 0.000 1.103 61 F CA 1.127 58.863 58.000 -0.441 0.000 1.248 61 F CB -0.137 38.620 39.000 -0.405 0.000 0.999 61 F HN -0.118 nan 8.300 nan 0.000 0.475 62 M N 0.162 119.712 119.600 -0.083 0.000 2.108 62 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 62 M C 2.083 178.250 176.300 -0.223 0.000 1.066 62 M CA 1.718 56.986 55.300 -0.053 0.000 1.107 62 M CB -1.484 31.328 32.600 0.353 0.000 1.356 62 M HN 0.348 nan 8.290 nan 0.000 0.406 63 Q N -0.434 119.215 119.800 -0.252 0.000 2.269 63 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 63 Q C 1.359 177.150 176.000 -0.347 0.000 0.946 63 Q CA 0.771 56.422 55.803 -0.254 0.000 0.877 63 Q CB 0.323 28.937 28.738 -0.208 0.000 0.963 63 Q HN 0.540 nan 8.270 nan 0.000 0.472 64 K N -1.172 118.932 120.400 -0.493 0.000 2.402 64 K HA 0.307 4.627 4.320 -0.000 0.000 0.203 64 K C 1.322 177.625 176.600 -0.496 0.000 1.077 64 K CA 0.420 56.413 56.287 -0.490 0.000 1.051 64 K CB 0.948 33.131 32.500 -0.528 0.000 0.907 64 K HN -0.034 nan 8.250 nan 0.000 0.554 65 A N 1.470 123.851 122.820 -0.732 0.000 2.021 65 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 65 A C 1.477 178.601 177.584 -0.767 0.000 1.163 65 A CA 0.943 52.474 52.037 -0.843 0.000 0.676 65 A CB -0.470 17.515 19.000 -1.692 0.000 0.818 65 A HN 0.346 nan 8.150 nan 0.000 0.453 66 G N -1.245 107.079 108.800 -0.793 0.000 2.295 66 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.287 66 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.287 66 G C 0.765 175.274 174.900 -0.652 0.000 1.055 66 G CA 0.619 45.356 45.100 -0.605 0.000 0.922 66 G HN 1.397 nan 8.290 nan 0.000 0.503 67 A N -1.009 121.211 122.820 -0.999 0.000 2.195 67 A HA 0.580 4.900 4.320 -0.000 0.000 0.210 67 A C 1.821 179.029 177.584 -0.627 0.000 1.165 67 A CA 1.222 52.817 52.037 -0.738 0.000 0.806 67 A CB -0.172 18.403 19.000 -0.708 0.000 0.847 67 A HN 0.597 nan 8.150 nan 0.000 0.482 68 F N 0.735 120.375 119.950 -0.518 0.000 2.102 68 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 68 F C 2.349 177.950 175.800 -0.333 0.000 1.105 68 F CA 1.475 59.063 58.000 -0.687 0.000 1.239 68 F CB -0.221 38.365 39.000 -0.691 0.000 0.991 68 F HN 0.070 nan 8.300 nan 0.000 0.474 69 K N 0.403 120.771 120.400 -0.052 0.000 2.020 69 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 69 K C 2.048 178.642 176.600 -0.010 0.000 1.050 69 K CA 1.909 58.183 56.287 -0.022 0.000 0.929 69 K CB -0.281 32.190 32.500 -0.048 0.000 0.714 69 K HN -0.017 nan 8.250 nan 0.000 0.443 70 K N 0.856 121.231 120.400 -0.042 0.000 2.155 70 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 70 K C 1.772 178.386 176.600 0.024 0.000 1.052 70 K CA 1.283 57.560 56.287 -0.015 0.000 0.948 70 K CB -0.211 32.277 32.500 -0.021 0.000 0.728 70 K HN 0.144 nan 8.250 nan 0.000 0.448 71 A N 0.590 123.436 122.820 0.042 0.000 1.898 71 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 71 A C 2.366 180.113 177.584 0.272 0.000 1.181 71 A CA 1.832 53.967 52.037 0.163 0.000 0.620 71 A CB -1.009 18.102 19.000 0.185 0.000 0.819 71 A HN 0.388 nan 8.150 nan 0.000 0.442 72 A N -0.382 122.620 122.820 0.304 0.000 1.902 72 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 72 A C 2.050 179.724 177.584 0.150 0.000 1.181 72 A CA 1.783 54.011 52.037 0.319 0.000 0.623 72 A CB -0.515 18.671 19.000 0.310 0.000 0.818 72 A HN 0.670 nan 8.150 nan 0.000 0.443 73 E N -0.137 120.114 120.200 0.085 0.000 2.072 73 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 73 E C 1.659 178.249 176.600 -0.017 0.000 0.985 73 E CA 1.049 57.465 56.400 0.026 0.000 0.801 73 E CB -0.157 29.542 29.700 -0.001 0.000 0.750 73 E HN 0.631 nan 8.360 nan 0.000 0.452 74 L N -0.382 120.809 121.223 -0.053 0.000 2.554 74 L HA 0.161 4.501 4.340 -0.000 0.000 0.226 74 L C 1.232 178.088 176.870 -0.023 0.000 1.137 74 L CA 0.378 55.092 54.840 -0.211 0.000 0.863 74 L CB 0.031 41.879 42.059 -0.351 0.000 0.985 74 L HN 0.362 nan 8.230 nan 0.000 0.451 75 G N 1.582 110.431 108.800 0.081 0.000 2.256 75 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.272 75 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.272 75 G C -0.095 174.900 174.900 0.159 0.000 1.076 75 G CA -0.083 45.091 45.100 0.123 0.000 0.882 75 G HN 0.314 nan 8.290 nan 0.000 0.497 76 I N 0.490 121.179 120.570 0.198 0.000 2.404 76 I HA 0.647 4.817 4.170 -0.000 0.000 0.293 76 I C 0.687 176.956 176.117 0.253 0.000 0.992 76 I CA -0.760 60.668 61.300 0.214 0.000 1.149 76 I CB 1.909 40.049 38.000 0.233 0.000 1.315 76 I HN 0.310 nan 8.210 nan 0.000 0.446 77 A N 7.442 130.362 122.820 0.167 0.000 2.293 77 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 77 A C -0.510 177.170 177.584 0.161 0.000 1.119 77 A CA -0.397 51.729 52.037 0.149 0.000 0.823 77 A CB 0.626 19.636 19.000 0.017 0.000 1.097 77 A HN 0.670 nan 8.150 nan 0.000 0.491 78 I N 1.227 121.937 120.570 0.234 0.000 2.545 78 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 78 I C -1.042 175.083 176.117 0.013 0.000 1.040 78 I CA -0.834 60.549 61.300 0.139 0.000 1.068 78 I CB 2.185 40.359 38.000 0.290 0.000 1.251 78 I HN 0.266 nan 8.210 nan 0.000 0.424 79 V N 4.798 124.585 119.914 -0.213 0.000 2.409 79 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 79 V C 0.022 176.063 176.094 -0.088 0.000 1.020 79 V CA -0.491 61.639 62.300 -0.284 0.000 0.848 79 V CB 1.624 32.975 31.823 -0.786 0.000 0.990 79 V HN 0.831 nan 8.190 nan 0.000 0.430 80 A N 8.050 130.934 122.820 0.106 0.000 2.431 80 A HA 0.814 5.134 4.320 -0.000 0.000 0.318 80 A C -2.482 175.277 177.584 0.292 0.000 1.330 80 A CA -1.534 50.632 52.037 0.215 0.000 0.804 80 A CB 0.789 19.957 19.000 0.280 0.000 1.135 80 A HN 0.572 nan 8.150 nan 0.000 0.483 81 P HA 0.203 nan 4.420 nan 0.000 0.279 81 P C -0.521 176.975 177.300 0.326 0.000 1.282 81 P CA -0.177 63.155 63.100 0.387 0.000 0.788 81 P CB 0.909 32.867 31.700 0.431 0.000 1.139 82 D N -1.023 119.544 120.400 0.278 0.000 2.414 82 D HA 0.087 4.727 4.640 -0.000 0.000 0.259 82 D C 0.999 177.363 176.300 0.107 0.000 1.269 82 D CA 0.257 54.345 54.000 0.147 0.000 1.028 82 D CB 0.436 41.262 40.800 0.044 0.000 1.093 82 D HN 0.323 nan 8.370 nan 0.000 0.545 83 T N -2.834 111.727 114.554 0.013 0.000 3.069 83 T HA 0.320 4.670 4.350 -0.000 0.000 0.252 83 T C 0.393 174.942 174.700 -0.252 0.000 1.053 83 T CA 0.274 62.317 62.100 -0.095 0.000 0.964 83 T CB -0.313 68.519 68.868 -0.060 0.000 1.005 83 T HN 0.393 nan 8.240 nan 0.000 0.532 84 S N -0.232 115.328 115.700 -0.234 0.000 2.688 84 S HA 0.499 4.969 4.470 -0.000 0.000 0.266 84 S C -3.479 170.874 174.600 -0.410 0.000 1.061 84 S CA -1.280 56.711 58.200 -0.349 0.000 0.844 84 S CB 0.711 63.750 63.200 -0.268 0.000 1.103 84 S HN 0.052 nan 8.310 nan 0.000 0.471 85 P HA 0.512 nan 4.420 nan 0.000 0.274 85 P C -1.091 175.979 177.300 -0.383 0.000 1.256 85 P CA -0.408 62.395 63.100 -0.495 0.000 0.795 85 P CB 0.369 31.723 31.700 -0.577 0.000 1.038 86 R N -0.579 119.759 120.500 -0.270 0.000 2.774 86 R HA 0.760 5.100 4.340 -0.000 0.000 0.272 86 R C -0.122 176.082 176.300 -0.160 0.000 1.000 86 R CA -0.431 55.559 56.100 -0.183 0.000 0.906 86 R CB 1.890 32.119 30.300 -0.119 0.000 1.227 86 R HN 0.959 nan 8.270 nan 0.000 0.468 87 G N 0.921 109.653 108.800 -0.115 0.000 2.375 87 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.663 87 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.663 87 G C -0.552 174.300 174.900 -0.079 0.000 1.391 87 G CA -0.680 44.365 45.100 -0.092 0.000 0.949 87 G HN 0.437 nan 8.290 nan 0.000 0.646 88 D N 0.235 120.605 120.400 -0.049 0.000 2.348 88 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 88 D C 2.139 178.414 176.300 -0.041 0.000 0.970 88 D CA 1.133 55.115 54.000 -0.030 0.000 0.889 88 D CB 0.067 40.859 40.800 -0.014 0.000 0.912 88 D HN 0.528 nan 8.370 nan 0.000 0.524 89 N N 0.398 119.054 118.700 -0.072 0.000 2.463 89 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 89 N C 0.388 175.778 175.510 -0.200 0.000 1.078 89 N CA 0.154 53.155 53.050 -0.082 0.000 0.902 89 N CB 0.490 38.943 38.487 -0.058 0.000 0.970 89 N HN -0.019 nan 8.380 nan 0.000 0.451 90 V N 1.679 121.438 119.914 -0.259 0.000 2.581 90 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 90 V C -2.250 173.831 176.094 -0.021 0.000 1.041 90 V CA -1.920 60.173 62.300 -0.345 0.000 0.907 90 V CB 1.745 33.308 31.823 -0.434 0.000 0.994 90 V HN -0.075 nan 8.190 nan 0.000 0.442 91 P HA 0.228 nan 4.420 nan 0.000 0.267 91 P C -0.643 176.809 177.300 0.253 0.000 1.200 91 P CA 0.283 63.498 63.100 0.192 0.000 0.772 91 P CB 0.426 32.237 31.700 0.186 0.000 0.855 92 N N 0.733 119.537 118.700 0.174 0.000 3.227 92 N HA 0.358 5.098 4.740 -0.000 0.000 0.241 92 N C -2.001 173.584 175.510 0.126 0.000 1.480 92 N CA -0.591 52.546 53.050 0.145 0.000 0.886 92 N CB 1.462 40.012 38.487 0.105 0.000 1.406 92 N HN 0.557 nan 8.380 nan 0.000 0.514 93 E N -0.774 119.493 120.200 0.111 0.000 2.416 93 E HA 0.349 4.699 4.350 -0.000 0.000 0.280 93 E C -0.833 175.826 176.600 0.099 0.000 1.055 93 E CA -0.595 55.873 56.400 0.112 0.000 0.825 93 E CB 0.558 30.349 29.700 0.152 0.000 1.312 93 E HN 0.259 nan 8.360 nan 0.000 0.452 94 D N 0.597 121.051 120.400 0.090 0.000 2.182 94 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 94 D C 0.159 176.527 176.300 0.113 0.000 0.986 94 D CA 1.157 55.213 54.000 0.093 0.000 0.847 94 D CB -0.203 40.647 40.800 0.083 0.000 0.942 94 D HN 0.301 nan 8.370 nan 0.000 0.467 95 S N 0.821 116.580 115.700 0.098 0.000 2.575 95 S HA -0.094 4.376 4.470 -0.000 0.000 0.295 95 S C 1.103 175.739 174.600 0.060 0.000 1.267 95 S CA -0.337 57.904 58.200 0.069 0.000 1.074 95 S CB 0.102 63.312 63.200 0.016 0.000 0.829 95 S HN 0.327 nan 8.310 nan 0.000 0.497 96 Y N 2.253 122.600 120.300 0.079 0.000 2.509 96 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 96 Y C 1.228 177.132 175.900 0.006 0.000 1.133 96 Y CA 0.990 59.119 58.100 0.049 0.000 1.283 96 Y CB -0.357 38.138 38.460 0.059 0.000 1.001 96 Y HN 0.613 nan 8.280 nan 0.000 0.555 97 D N -1.031 118.901 120.400 -0.779 0.000 2.342 97 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 97 D C -0.452 175.782 176.300 -0.109 0.000 1.101 97 D CA -0.128 53.505 54.000 -0.612 0.000 0.837 97 D CB -0.429 39.902 40.800 -0.781 0.000 0.938 97 D HN 0.291 nan 8.370 nan 0.000 0.508 98 F N 0.216 120.029 119.950 -0.227 0.000 2.645 98 F HA 0.592 5.119 4.527 -0.000 0.000 0.310 98 F C 0.146 175.902 175.800 -0.074 0.000 1.102 98 F CA -0.004 57.871 58.000 -0.208 0.000 0.952 98 F CB 1.502 40.298 39.000 -0.340 0.000 1.326 98 F HN 0.128 nan 8.300 nan 0.000 0.456 99 A N 2.444 124.627 122.820 -1.061 0.000 5.570 99 A HA -0.239 4.081 4.320 -0.000 0.000 0.277 99 A C -0.259 177.421 177.584 0.159 0.000 2.110 99 A CA 0.700 52.411 52.037 -0.543 0.000 0.715 99 A CB -1.796 17.031 19.000 -0.287 0.000 1.145 99 A HN 0.876 nan 8.150 nan 0.000 0.356 100 Q N 0.426 120.367 119.800 0.234 0.000 2.286 100 Q HA 0.361 4.701 4.340 -0.000 0.000 0.290 100 Q C 1.312 177.342 176.000 0.050 0.000 1.049 100 Q CA 1.401 57.276 55.803 0.120 0.000 0.923 100 Q CB 0.154 28.926 28.738 0.058 0.000 1.183 100 Q HN 2.520 nan 8.270 nan 0.000 0.383 101 G N 1.582 110.382 108.800 0.000 0.000 2.176 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 101 G C 0.233 175.110 174.900 -0.038 0.000 0.979 101 G CA 0.019 45.113 45.100 -0.010 0.000 0.641 101 G HN 0.877 nan 8.290 nan 0.000 0.530 102 A N -0.165 122.650 122.820 -0.007 0.000 3.415 102 A HA 0.741 5.061 4.320 -0.000 0.000 0.244 102 A C 1.369 179.063 177.584 0.183 0.000 0.988 102 A CA 1.019 53.061 52.037 0.008 0.000 0.991 102 A CB 0.038 19.080 19.000 0.069 0.000 1.240 102 A HN 1.472 nan 8.150 nan 0.000 0.541 103 G N -0.936 107.852 108.800 -0.021 0.000 2.572 103 G HA2 0.180 4.140 3.960 -0.000 0.000 0.216 103 G HA3 0.180 4.140 3.960 -0.000 0.000 0.216 103 G C 0.661 175.565 174.900 0.006 0.000 1.133 103 G CA 0.591 45.673 45.100 -0.030 0.000 0.791 103 G HN 0.745 nan 8.290 nan 0.000 0.538 104 F N -1.927 117.887 119.950 -0.227 0.000 3.079 104 F HA -0.294 4.233 4.527 -0.000 0.000 0.285 104 F C 0.569 176.466 175.800 0.162 0.000 0.819 104 F CA 0.601 58.614 58.000 0.021 0.000 1.067 104 F CB -2.481 36.576 39.000 0.094 0.000 1.263 104 F HN 0.335 nan 8.300 nan 0.000 0.458 105 Y N -2.996 117.399 120.300 0.158 0.000 3.225 105 Y HA -0.155 4.395 4.550 -0.000 0.000 0.211 105 Y C 0.691 176.700 175.900 0.183 0.000 1.223 105 Y CA 0.374 58.553 58.100 0.132 0.000 1.284 105 Y CB -1.858 36.635 38.460 0.054 0.000 1.367 105 Y HN 0.247 nan 8.280 nan 0.000 0.566 106 V N -3.326 116.620 119.914 0.053 0.000 3.158 106 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 106 V C -0.052 176.015 176.094 -0.046 0.000 1.148 106 V CA -1.410 60.740 62.300 -0.250 0.000 1.042 106 V CB 2.475 33.824 31.823 -0.791 0.000 1.101 106 V HN 0.127 nan 8.190 nan 0.000 0.448 107 N N 1.989 120.697 118.700 0.013 0.000 2.501 107 N HA 0.612 5.352 4.740 -0.000 0.000 0.245 107 N C -0.026 175.523 175.510 0.066 0.000 0.974 107 N CA 0.086 53.201 53.050 0.107 0.000 0.941 107 N CB 1.548 40.150 38.487 0.192 0.000 1.122 107 N HN 1.161 nan 8.380 nan 0.000 0.507 108 A N 1.282 124.126 122.820 0.039 0.000 2.511 108 A HA 0.236 4.556 4.320 -0.000 0.000 0.242 108 A C 1.299 178.979 177.584 0.161 0.000 1.069 108 A CA 0.111 52.211 52.037 0.105 0.000 0.763 108 A CB 0.082 19.159 19.000 0.127 0.000 1.001 108 A HN 0.688 nan 8.150 nan 0.000 0.498 109 T N -0.518 114.143 114.554 0.178 0.000 2.990 109 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 109 T C 0.534 175.327 174.700 0.156 0.000 1.039 109 T CA 0.022 62.213 62.100 0.151 0.000 1.036 109 T CB 0.107 69.058 68.868 0.137 0.000 0.994 109 T HN 0.587 nan 8.240 nan 0.000 0.489 110 Q N 1.646 121.572 119.800 0.211 0.000 2.261 110 Q HA 0.690 5.030 4.340 -0.000 0.000 0.252 110 Q C -0.159 175.964 176.000 0.205 0.000 0.915 110 Q CA -0.248 55.681 55.803 0.209 0.000 0.915 110 Q CB 1.527 30.421 28.738 0.259 0.000 1.204 110 Q HN 0.540 nan 8.270 nan 0.000 0.421 111 A N 4.390 127.263 122.820 0.089 0.000 2.332 111 A HA 0.359 4.679 4.320 -0.000 0.000 0.258 111 A C -1.444 176.037 177.584 -0.172 0.000 1.087 111 A CA -0.934 51.092 52.037 -0.020 0.000 0.802 111 A CB -0.031 18.955 19.000 -0.024 0.000 1.042 111 A HN 0.567 nan 8.150 nan 0.000 0.489 112 P HA 0.072 nan 4.420 nan 0.000 0.257 112 P C -0.090 177.061 177.300 -0.248 0.000 1.325 112 P CA 0.622 63.535 63.100 -0.313 0.000 0.850 112 P CB -0.111 31.416 31.700 -0.290 0.000 1.324 113 Y N 1.404 121.773 120.300 0.115 0.000 2.519 113 Y HA -0.066 4.484 4.550 -0.000 0.000 0.287 113 Y C 2.437 178.469 175.900 0.219 0.000 1.128 113 Y CA 0.547 58.734 58.100 0.144 0.000 1.282 113 Y CB -0.995 37.436 38.460 -0.049 0.000 1.027 113 Y HN 0.076 nan 8.280 nan 0.000 0.551 114 N N -0.237 118.605 118.700 0.236 0.000 2.364 114 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 114 N C 1.209 176.779 175.510 0.100 0.000 1.022 114 N CA 1.622 54.771 53.050 0.165 0.000 0.883 114 N CB -0.866 37.685 38.487 0.107 0.000 0.965 114 N HN 0.253 nan 8.380 nan 0.000 0.438 115 T N 0.319 114.896 114.554 0.038 0.000 2.809 115 T HA -0.023 4.326 4.350 -0.000 0.000 0.260 115 T C 1.081 175.657 174.700 -0.206 0.000 1.039 115 T CA 1.403 63.379 62.100 -0.206 0.000 1.141 115 T CB -0.231 68.385 68.868 -0.421 0.000 0.869 115 T HN 0.522 nan 8.240 nan 0.000 0.437 116 H N -1.055 118.105 119.070 0.150 0.000 2.681 116 H HA 0.333 4.889 4.556 -0.000 0.000 0.268 116 H C 0.106 175.377 175.328 -0.095 0.000 0.967 116 H CA -0.157 55.915 56.048 0.040 0.000 1.233 116 H CB 0.010 29.718 29.762 -0.090 0.000 1.445 116 H HN 0.195 nan 8.280 nan 0.000 0.494 117 F N 2.471 122.475 119.950 0.090 0.000 2.662 117 F HA 0.155 4.682 4.527 -0.000 0.000 0.365 117 F C 0.293 176.038 175.800 -0.091 0.000 1.222 117 F CA -0.043 57.905 58.000 -0.087 0.000 1.315 117 F CB -0.174 38.667 39.000 -0.265 0.000 1.711 117 F HN 0.174 nan 8.300 nan 0.000 0.651 118 N N 1.973 120.707 118.700 0.056 0.000 2.660 118 N HA 0.087 4.827 4.740 -0.000 0.000 0.316 118 N C 1.176 176.763 175.510 0.129 0.000 1.774 118 N CA -0.000 53.119 53.050 0.115 0.000 0.946 118 N CB 0.604 39.181 38.487 0.148 0.000 1.322 118 N HN 0.303 nan 8.380 nan 0.000 0.492 119 M N -0.480 119.158 119.600 0.064 0.000 2.358 119 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 119 M C 1.753 178.208 176.300 0.257 0.000 1.064 119 M CA 0.980 56.344 55.300 0.106 0.000 1.093 119 M CB -0.877 31.666 32.600 -0.096 0.000 1.401 119 M HN 0.350 nan 8.290 nan 0.000 0.440 120 Y N 1.708 122.107 120.300 0.164 0.000 2.109 120 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 120 Y C 1.966 177.966 175.900 0.167 0.000 1.131 120 Y CA 1.937 60.158 58.100 0.202 0.000 1.121 120 Y CB -0.204 38.402 38.460 0.243 0.000 0.987 120 Y HN 0.206 nan 8.280 nan 0.000 0.495 121 D N -0.868 119.712 120.400 0.300 0.000 2.123 121 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 121 D C 1.907 178.260 176.300 0.089 0.000 0.992 121 D CA 1.599 55.707 54.000 0.179 0.000 0.833 121 D CB -0.761 40.165 40.800 0.209 0.000 0.954 121 D HN 0.477 nan 8.370 nan 0.000 0.455 122 Y N 1.343 121.660 120.300 0.028 0.000 2.089 122 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 122 Y C 2.252 178.144 175.900 -0.014 0.000 1.139 122 Y CA 1.355 59.467 58.100 0.020 0.000 1.123 122 Y CB -0.408 38.075 38.460 0.038 0.000 0.980 122 Y HN -0.189 nan 8.280 nan 0.000 0.493 123 V N -1.124 118.813 119.914 0.038 0.000 2.453 123 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 123 V C 2.181 178.115 176.094 -0.267 0.000 1.048 123 V CA 1.592 63.831 62.300 -0.100 0.000 1.049 123 V CB -0.513 31.326 31.823 0.028 0.000 0.672 123 V HN 0.347 nan 8.190 nan 0.000 0.457 124 V N 0.392 120.122 119.914 -0.307 0.000 2.446 124 V HA -0.059 4.061 4.120 -0.000 0.000 0.244 124 V C 1.935 177.890 176.094 -0.232 0.000 1.039 124 V CA 1.751 63.857 62.300 -0.324 0.000 1.045 124 V CB -0.448 31.050 31.823 -0.541 0.000 0.681 124 V HN 0.567 nan 8.190 nan 0.000 0.459 125 N N -0.519 118.074 118.700 -0.178 0.000 2.646 125 N HA -0.005 4.735 4.740 -0.000 0.000 0.214 125 N C 1.829 177.260 175.510 -0.131 0.000 1.042 125 N CA 0.766 53.743 53.050 -0.121 0.000 0.925 125 N CB 0.099 38.560 38.487 -0.042 0.000 1.383 125 N HN 0.506 nan 8.380 nan 0.000 0.439 126 E N 1.161 121.281 120.200 -0.133 0.000 2.017 126 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 126 E C 1.955 178.412 176.600 -0.238 0.000 0.997 126 E CA 0.874 57.193 56.400 -0.136 0.000 0.804 126 E CB -0.015 29.645 29.700 -0.066 0.000 0.757 126 E HN 0.021 nan 8.360 nan 0.000 0.448 127 L N 1.053 121.998 121.223 -0.462 0.000 2.012 127 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 127 L C -1.032 175.664 176.870 -0.289 0.000 1.073 127 L CA 1.973 56.505 54.840 -0.513 0.000 0.748 127 L CB -1.106 40.544 42.059 -0.683 0.000 0.891 127 L HN 0.132 nan 8.230 nan 0.000 0.431 128 P HA -0.155 nan 4.420 nan 0.000 0.216 128 P C 1.502 178.746 177.300 -0.094 0.000 1.150 128 P CA 2.000 65.031 63.100 -0.116 0.000 0.837 128 P CB -0.186 31.364 31.700 -0.250 0.000 0.786 129 A N -1.013 121.742 122.820 -0.108 0.000 1.930 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 129 A C 2.133 179.696 177.584 -0.034 0.000 1.175 129 A CA 1.282 53.278 52.037 -0.067 0.000 0.627 129 A CB -1.584 17.382 19.000 -0.056 0.000 0.815 129 A HN 0.148 nan 8.150 nan 0.000 0.443 130 L N -0.252 120.947 121.223 -0.040 0.000 2.056 130 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 130 L C 2.152 179.100 176.870 0.130 0.000 1.078 130 L CA 1.356 56.227 54.840 0.051 0.000 0.749 130 L CB -0.251 41.777 42.059 -0.052 0.000 0.901 130 L HN 0.307 nan 8.230 nan 0.000 0.433 131 I N -0.159 120.399 120.570 -0.020 0.000 2.113 131 I HA -0.279 3.891 4.170 -0.000 0.000 0.238 131 I C 2.411 178.624 176.117 0.160 0.000 1.070 131 I CA 1.495 62.793 61.300 -0.003 0.000 1.332 131 I CB -1.276 36.580 38.000 -0.240 0.000 1.044 131 I HN 0.372 nan 8.210 nan 0.000 0.402 132 E N 0.122 120.348 120.200 0.044 0.000 2.267 132 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 132 E C 2.075 178.670 176.600 -0.008 0.000 0.998 132 E CA 1.060 57.474 56.400 0.023 0.000 0.830 132 E CB -0.072 29.618 29.700 -0.016 0.000 0.751 132 E HN 0.516 nan 8.360 nan 0.000 0.491 133 Q N -0.314 119.457 119.800 -0.047 0.000 2.089 133 Q HA -0.084 4.256 4.340 -0.000 0.000 0.195 133 Q C 1.483 177.267 176.000 -0.360 0.000 0.963 133 Q CA 1.022 56.683 55.803 -0.236 0.000 0.834 133 Q CB 0.324 28.840 28.738 -0.371 0.000 0.906 133 Q HN 0.352 nan 8.270 nan 0.000 0.452 134 H N -1.484 117.575 119.070 -0.018 0.000 2.586 134 H HA 0.201 4.757 4.556 -0.000 0.000 0.273 134 H C -0.550 174.480 175.328 -0.496 0.000 0.997 134 H CA 0.084 55.983 56.048 -0.248 0.000 1.177 134 H CB 0.478 30.023 29.762 -0.362 0.000 1.471 134 H HN 0.131 nan 8.280 nan 0.000 0.538 135 F N 1.451 121.390 119.950 -0.019 0.000 2.561 135 F HA 0.329 4.856 4.527 -0.000 0.000 0.321 135 F C -1.909 173.866 175.800 -0.041 0.000 1.065 135 F CA -3.029 54.950 58.000 -0.035 0.000 0.934 135 F CB 1.527 40.493 39.000 -0.057 0.000 1.215 135 F HN -0.197 nan 8.300 nan 0.000 0.471 136 P HA 0.103 nan 4.420 nan 0.000 0.226 136 P C -0.886 176.455 177.300 0.067 0.000 1.783 136 P CA 0.296 63.434 63.100 0.062 0.000 0.980 136 P CB -0.174 31.547 31.700 0.036 0.000 1.967 137 V N -1.212 118.745 119.914 0.071 0.000 3.040 137 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 137 V C 0.365 176.475 176.094 0.028 0.000 1.115 137 V CA -0.806 61.521 62.300 0.045 0.000 0.998 137 V CB 1.556 33.397 31.823 0.030 0.000 1.042 137 V HN 0.286 nan 8.190 nan 0.000 0.433 138 T N -0.351 114.215 114.554 0.021 0.000 2.833 138 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 138 T C 1.068 175.770 174.700 0.003 0.000 1.031 138 T CA 0.231 62.337 62.100 0.009 0.000 0.937 138 T CB 1.084 69.958 68.868 0.009 0.000 1.256 138 T HN 1.692 nan 8.240 nan 0.000 0.551 139 S N -1.571 114.121 115.700 -0.014 0.000 2.556 139 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 139 S C 0.562 175.132 174.600 -0.050 0.000 0.970 139 S CA -0.603 57.574 58.200 -0.037 0.000 0.912 139 S CB -0.615 62.552 63.200 -0.055 0.000 0.790 139 S HN 0.725 nan 8.310 nan 0.000 0.504 140 T N 4.161 118.703 114.554 -0.019 0.000 2.794 140 T HA 0.416 4.766 4.350 -0.000 0.000 0.296 140 T C -0.184 174.527 174.700 0.017 0.000 0.949 140 T CA -0.326 61.767 62.100 -0.012 0.000 1.101 140 T CB 0.539 69.413 68.868 0.011 0.000 0.905 140 T HN 0.663 nan 8.240 nan 0.000 0.516 141 K N 0.777 121.176 120.400 -0.000 0.000 2.532 141 K HA 0.850 5.170 4.320 -0.000 0.000 0.265 141 K C -1.441 175.259 176.600 0.167 0.000 0.948 141 K CA -1.213 55.125 56.287 0.085 0.000 0.842 141 K CB 2.061 34.592 32.500 0.052 0.000 1.392 141 K HN 0.517 nan 8.250 nan 0.000 0.436 142 A N 1.972 124.938 122.820 0.243 0.000 2.435 142 A HA 0.868 5.188 4.320 -0.000 0.000 0.296 142 A C -1.423 176.278 177.584 0.195 0.000 1.147 142 A CA -1.029 51.144 52.037 0.226 0.000 0.775 142 A CB 1.377 20.420 19.000 0.072 0.000 1.340 142 A HN 0.821 nan 8.150 nan 0.000 0.427 143 I N -0.274 120.321 120.570 0.041 0.000 2.752 143 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 143 I C -0.613 175.475 176.117 -0.048 0.000 1.219 143 I CA -0.024 61.254 61.300 -0.037 0.000 1.030 143 I CB 2.063 39.908 38.000 -0.258 0.000 1.259 143 I HN 0.745 nan 8.210 nan 0.000 0.423 144 S N 3.426 119.093 115.700 -0.054 0.000 2.671 144 S HA 1.022 5.492 4.470 -0.000 0.000 0.277 144 S C -0.735 173.580 174.600 -0.476 0.000 1.165 144 S CA 0.067 58.264 58.200 -0.006 0.000 0.822 144 S CB 1.984 65.425 63.200 0.402 0.000 1.150 144 S HN 1.144 nan 8.310 nan 0.000 0.479 145 G N 0.351 108.720 108.800 -0.719 0.000 2.430 145 G HA2 0.401 4.361 3.960 -0.000 0.000 0.300 145 G HA3 0.401 4.361 3.960 -0.000 0.000 0.300 145 G C -2.089 172.357 174.900 -0.756 0.000 1.330 145 G CA -0.589 43.698 45.100 -1.355 0.000 0.813 145 G HN 0.863 nan 8.290 nan 0.000 0.487 146 H N 0.012 118.710 119.070 -0.620 0.000 2.667 146 H HA 0.578 5.134 4.556 -0.000 0.000 0.353 146 H C 0.781 176.074 175.328 -0.059 0.000 1.072 146 H CA 0.449 56.413 56.048 -0.140 0.000 1.214 146 H CB 1.904 31.660 29.762 -0.009 0.000 1.600 146 H HN 1.016 nan 8.280 nan 0.000 0.527 147 S N 3.149 118.661 115.700 -0.314 0.000 4.155 147 S HA -0.400 4.070 4.470 -0.000 0.000 0.542 147 S C 1.760 176.293 174.600 -0.111 0.000 1.863 147 S CA 2.205 60.275 58.200 -0.217 0.000 4.239 147 S CB -1.292 61.631 63.200 -0.461 0.000 0.331 147 S HN 0.870 nan 8.310 nan 0.000 0.461 148 M N 1.280 120.739 119.600 -0.235 0.000 2.279 148 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 148 M C 1.771 178.069 176.300 -0.004 0.000 1.062 148 M CA 2.390 57.543 55.300 -0.245 0.000 1.099 148 M CB -0.742 31.482 32.600 -0.627 0.000 1.394 148 M HN 0.589 nan 8.290 nan 0.000 0.426 149 G N -1.080 107.655 108.800 -0.108 0.000 2.551 149 G HA2 0.026 3.986 3.960 -0.000 0.000 0.216 149 G HA3 0.026 3.986 3.960 -0.000 0.000 0.216 149 G C 1.326 176.007 174.900 -0.366 0.000 1.137 149 G CA 0.526 45.452 45.100 -0.290 0.000 0.798 149 G HN 0.596 nan 8.290 nan 0.000 0.536 150 G N 0.462 109.148 108.800 -0.189 0.000 2.394 150 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 150 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 150 G C 1.524 176.384 174.900 -0.066 0.000 1.176 150 G CA 1.315 46.352 45.100 -0.105 0.000 0.786 150 G HN 0.601 nan 8.290 nan 0.000 0.533 151 H N 0.654 119.692 119.070 -0.054 0.000 2.319 151 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 151 H C 2.546 177.871 175.328 -0.004 0.000 1.092 151 H CA 2.239 58.299 56.048 0.019 0.000 1.302 151 H CB -0.776 29.037 29.762 0.085 0.000 1.373 151 H HN 0.195 nan 8.280 nan 0.000 0.497 152 G N 0.004 108.420 108.800 -0.640 0.000 2.422 152 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 152 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 152 G C 1.946 176.526 174.900 -0.534 0.000 1.146 152 G CA 1.071 45.735 45.100 -0.727 0.000 0.769 152 G HN 0.710 nan 8.290 nan 0.000 0.547 153 A N 0.652 123.191 122.820 -0.469 0.000 1.877 153 A HA 0.101 4.420 4.320 -0.000 0.000 0.216 153 A C 2.438 179.858 177.584 -0.273 0.000 1.186 153 A CA 1.304 53.114 52.037 -0.378 0.000 0.620 153 A CB -0.418 18.401 19.000 -0.302 0.000 0.822 153 A HN 0.343 nan 8.150 nan 0.000 0.443 154 L N -1.074 120.041 121.223 -0.180 0.000 2.072 154 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 154 L C 2.834 179.641 176.870 -0.105 0.000 1.079 154 L CA 1.370 56.145 54.840 -0.108 0.000 0.752 154 L CB -0.556 41.470 42.059 -0.054 0.000 0.906 154 L HN 0.494 nan 8.230 nan 0.000 0.436 155 M N 0.556 120.093 119.600 -0.104 0.000 2.086 155 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 155 M C 2.261 178.555 176.300 -0.009 0.000 1.067 155 M CA 2.050 57.338 55.300 -0.019 0.000 1.116 155 M CB -0.404 32.202 32.600 0.010 0.000 1.348 155 M HN 0.177 nan 8.290 nan 0.000 0.407 156 I N 0.520 121.028 120.570 -0.103 0.000 2.315 156 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 156 I C 2.630 178.622 176.117 -0.209 0.000 1.117 156 I CA 1.084 62.306 61.300 -0.130 0.000 1.404 156 I CB -0.672 37.122 38.000 -0.344 0.000 1.071 156 I HN 0.341 nan 8.210 nan 0.000 0.419 157 A N 1.033 123.669 122.820 -0.307 0.000 1.877 157 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 157 A C 2.287 179.871 177.584 0.001 0.000 1.186 157 A CA 1.319 53.227 52.037 -0.214 0.000 0.620 157 A CB -0.826 18.074 19.000 -0.166 0.000 0.822 157 A HN 0.358 nan 8.150 nan 0.000 0.443 158 L N -0.837 120.383 121.223 -0.004 0.000 2.083 158 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 158 L C 2.450 179.357 176.870 0.062 0.000 1.083 158 L CA 1.734 56.594 54.840 0.033 0.000 0.752 158 L CB -0.353 41.689 42.059 -0.027 0.000 0.899 158 L HN 0.342 nan 8.230 nan 0.000 0.433 159 K N -0.023 120.416 120.400 0.065 0.000 2.366 159 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 159 K C -0.003 176.672 176.600 0.126 0.000 1.044 159 K CA 0.694 57.038 56.287 0.094 0.000 0.973 159 K CB 0.056 32.638 32.500 0.138 0.000 0.767 159 K HN 0.343 nan 8.250 nan 0.000 0.475 160 N N 0.234 119.020 118.700 0.143 0.000 2.672 160 N HA 0.064 4.804 4.740 -0.000 0.000 0.295 160 N C -2.290 173.352 175.510 0.219 0.000 1.924 160 N CA -0.959 52.202 53.050 0.183 0.000 0.851 160 N CB 1.218 39.859 38.487 0.258 0.000 1.281 160 N HN -0.066 nan 8.380 nan 0.000 0.494 161 P HA -0.225 nan 4.420 nan 0.000 0.217 161 P C 0.701 178.076 177.300 0.124 0.000 1.148 161 P CA 1.415 64.609 63.100 0.156 0.000 0.828 161 P CB 0.452 32.240 31.700 0.147 0.000 0.783 162 Q N -0.551 119.300 119.800 0.085 0.000 2.432 162 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 162 Q C 1.080 177.078 176.000 -0.003 0.000 0.945 162 Q CA 0.899 56.725 55.803 0.039 0.000 0.924 162 Q CB -0.231 28.520 28.738 0.022 0.000 1.016 162 Q HN 0.402 nan 8.270 nan 0.000 0.503 163 D N -1.114 119.279 120.400 -0.011 0.000 2.367 163 D HA 0.033 4.673 4.640 -0.000 0.000 0.207 163 D C -0.333 175.711 176.300 -0.425 0.000 1.034 163 D CA 0.364 54.235 54.000 -0.215 0.000 0.861 163 D CB 0.399 41.022 40.800 -0.295 0.000 0.943 163 D HN 0.141 nan 8.370 nan 0.000 0.515 164 Y N 0.038 120.328 120.300 -0.017 0.000 2.391 164 Y HA 0.173 4.723 4.550 -0.000 0.000 0.341 164 Y C 1.303 177.213 175.900 0.016 0.000 0.965 164 Y CA -0.990 57.108 58.100 -0.004 0.000 1.067 164 Y CB 2.064 40.517 38.460 -0.011 0.000 1.199 164 Y HN -0.318 nan 8.280 nan 0.000 0.450 165 V N -0.808 119.198 119.914 0.153 0.000 3.041 165 V HA 0.130 4.250 4.120 -0.000 0.000 0.260 165 V C 0.333 176.457 176.094 0.050 0.000 1.105 165 V CA 1.138 63.499 62.300 0.102 0.000 1.125 165 V CB -0.628 31.273 31.823 0.129 0.000 0.730 165 V HN 0.686 nan 8.190 nan 0.000 0.479 166 S N -1.524 114.268 115.700 0.154 0.000 2.615 166 S HA 0.858 5.328 4.470 -0.000 0.000 0.268 166 S C -0.851 173.957 174.600 0.346 0.000 1.146 166 S CA -0.214 58.069 58.200 0.139 0.000 0.818 166 S CB 1.370 64.619 63.200 0.081 0.000 1.111 166 S HN 1.771 nan 8.310 nan 0.000 0.465 167 A N 0.583 123.660 122.820 0.428 0.000 2.574 167 A HA 0.962 5.282 4.320 -0.000 0.000 0.297 167 A C -0.374 177.476 177.584 0.443 0.000 1.062 167 A CA -0.133 52.152 52.037 0.414 0.000 0.686 167 A CB 1.306 20.382 19.000 0.127 0.000 1.285 167 A HN 2.290 nan 8.150 nan 0.000 0.403 168 S N -0.051 115.901 115.700 0.421 0.000 2.671 168 S HA 1.003 5.473 4.470 -0.000 0.000 0.277 168 S C -0.545 174.182 174.600 0.212 0.000 1.165 168 S CA -0.129 58.218 58.200 0.245 0.000 0.822 168 S CB 1.573 64.953 63.200 0.300 0.000 1.150 168 S HN 2.625 nan 8.310 nan 0.000 0.479 169 A N 0.246 123.150 122.820 0.141 0.000 2.605 169 A HA 0.741 5.061 4.320 -0.000 0.000 0.294 169 A C -2.102 175.495 177.584 0.020 0.000 1.062 169 A CA -0.729 51.374 52.037 0.111 0.000 0.682 169 A CB 0.758 19.785 19.000 0.046 0.000 1.278 169 A HN 0.731 nan 8.150 nan 0.000 0.410 170 F N 1.507 121.512 119.950 0.093 0.000 2.426 170 F HA 0.477 5.004 4.527 -0.000 0.000 0.348 170 F C 1.105 177.100 175.800 0.325 0.000 1.124 170 F CA 0.148 58.270 58.000 0.204 0.000 1.008 170 F CB 1.864 40.937 39.000 0.121 0.000 1.139 170 F HN 0.735 nan 8.300 nan 0.000 0.452 171 S N 2.178 118.168 115.700 0.483 0.000 3.550 171 S HA -0.141 4.329 4.470 -0.000 0.000 0.372 171 S C -2.492 172.286 174.600 0.297 0.000 0.966 171 S CA -0.278 58.166 58.200 0.406 0.000 1.229 171 S CB -2.018 61.513 63.200 0.551 0.000 0.917 171 S HN 0.436 nan 8.310 nan 0.000 0.496 172 P HA 0.332 nan 4.420 nan 0.000 0.274 172 P C 0.023 177.426 177.300 0.173 0.000 1.231 172 P CA -0.457 62.737 63.100 0.156 0.000 0.790 172 P CB 0.599 32.364 31.700 0.109 0.000 0.951 173 I N 2.718 123.402 120.570 0.189 0.000 2.241 173 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 173 I C 1.789 178.013 176.117 0.179 0.000 1.145 173 I CA -0.392 61.018 61.300 0.185 0.000 1.261 173 I CB 0.562 38.676 38.000 0.190 0.000 1.475 173 I HN 0.159 nan 8.210 nan 0.000 0.533 174 V N 1.504 121.501 119.914 0.139 0.000 2.970 174 V HA -0.003 4.117 4.120 -0.000 0.000 0.260 174 V C 0.928 177.099 176.094 0.128 0.000 1.100 174 V CA 1.187 63.562 62.300 0.125 0.000 1.122 174 V CB -0.536 31.332 31.823 0.075 0.000 0.721 174 V HN 0.863 nan 8.190 nan 0.000 0.483 175 N N 0.835 119.604 118.700 0.114 0.000 2.672 175 N HA 0.311 5.051 4.740 -0.000 0.000 0.295 175 N C -1.819 173.752 175.510 0.103 0.000 1.924 175 N CA -1.027 52.093 53.050 0.116 0.000 0.851 175 N CB 1.305 39.842 38.487 0.083 0.000 1.281 175 N HN 0.225 nan 8.380 nan 0.000 0.494 176 P HA -0.200 nan 4.420 nan 0.000 0.217 176 P C 1.303 178.580 177.300 -0.039 0.000 1.148 176 P CA 1.066 64.115 63.100 -0.085 0.000 0.834 176 P CB 0.341 31.863 31.700 -0.298 0.000 0.783 177 I N -0.486 120.234 120.570 0.250 0.000 2.454 177 I HA -0.134 4.036 4.170 -0.000 0.000 0.254 177 I C 1.205 177.460 176.117 0.230 0.000 1.156 177 I CA 1.100 62.634 61.300 0.391 0.000 1.433 177 I CB -0.553 37.714 38.000 0.444 0.000 1.082 177 I HN -0.045 nan 8.210 nan 0.000 0.432 178 N N 0.692 119.467 118.700 0.125 0.000 2.389 178 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 178 N C -0.640 174.881 175.510 0.017 0.000 1.191 178 N CA 0.038 53.133 53.050 0.075 0.000 0.885 178 N CB 0.601 39.128 38.487 0.066 0.000 1.162 178 N HN 0.345 nan 8.380 nan 0.000 0.512 179 C N -3.367 115.921 119.300 -0.020 0.000 3.173 179 C HA 0.530 4.990 4.460 -0.000 0.000 0.310 179 C C -1.858 173.067 174.990 -0.109 0.000 1.306 179 C CA -1.617 57.358 59.018 -0.072 0.000 1.426 179 C CB 2.169 29.864 27.740 -0.076 0.000 1.800 179 C HN -0.076 nan 8.230 nan 0.000 0.470 180 P HA -0.090 nan 4.420 nan 0.000 0.215 180 P C 1.323 178.567 177.300 -0.093 0.000 1.157 180 P CA 1.940 64.959 63.100 -0.136 0.000 0.874 180 P CB -0.051 31.550 31.700 -0.166 0.000 0.790 181 W N -0.119 121.067 121.300 -0.189 0.000 2.338 181 W HA -0.034 4.626 4.660 -0.000 0.000 0.304 181 W C 2.599 178.787 176.519 -0.552 0.000 1.212 181 W CA 1.721 58.930 57.345 -0.226 0.000 1.264 181 W CB -2.023 27.439 29.460 0.003 0.000 1.142 181 W HN -0.000 nan 8.180 nan 0.000 0.512 182 G N -0.083 108.527 108.800 -0.318 0.000 2.414 182 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 182 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 182 G C 1.624 175.901 174.900 -1.039 0.000 1.188 182 G CA 1.626 46.193 45.100 -0.888 0.000 0.783 182 G HN 0.083 nan 8.290 nan 0.000 0.537 183 V N 1.067 120.635 119.914 -0.577 0.000 2.287 183 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 183 V C 2.693 178.436 176.094 -0.584 0.000 1.053 183 V CA 2.445 64.441 62.300 -0.506 0.000 1.027 183 V CB -0.491 31.250 31.823 -0.138 0.000 0.646 183 V HN 0.444 nan 8.190 nan 0.000 0.447 184 K N 0.042 120.134 120.400 -0.514 0.000 2.026 184 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 184 K C 2.211 178.322 176.600 -0.816 0.000 1.048 184 K CA 1.629 57.568 56.287 -0.580 0.000 0.929 184 K CB -0.351 31.860 32.500 -0.483 0.000 0.713 184 K HN 0.425 nan 8.250 nan 0.000 0.439 185 A N 0.771 123.036 122.820 -0.925 0.000 1.858 185 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 185 A C 2.057 179.240 177.584 -0.669 0.000 1.190 185 A CA 1.344 52.794 52.037 -0.979 0.000 0.617 185 A CB -0.944 17.025 19.000 -1.719 0.000 0.827 185 A HN 0.411 nan 8.150 nan 0.000 0.443 186 F N 0.362 119.792 119.950 -0.868 0.000 2.102 186 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 186 F C 2.854 178.231 175.800 -0.704 0.000 1.105 186 F CA 1.181 58.596 58.000 -0.974 0.000 1.239 186 F CB -0.600 37.229 39.000 -1.951 0.000 0.991 186 F HN 0.187 nan 8.300 nan 0.000 0.474 187 T N -0.418 113.864 114.554 -0.454 0.000 2.684 187 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 187 T C 2.136 176.781 174.700 -0.092 0.000 1.036 187 T CA 1.440 63.515 62.100 -0.041 0.000 1.148 187 T CB -0.958 67.872 68.868 -0.064 0.000 0.863 187 T HN 0.454 nan 8.240 nan 0.000 0.436 188 G N -0.580 108.009 108.800 -0.352 0.000 2.394 188 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 188 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 188 G C 1.270 176.140 174.900 -0.050 0.000 1.165 188 G CA 0.287 45.200 45.100 -0.312 0.000 0.784 188 G HN 0.558 nan 8.290 nan 0.000 0.535 189 Y N -0.109 120.167 120.300 -0.040 0.000 2.269 189 Y HA 0.211 4.761 4.550 -0.000 0.000 0.294 189 Y C 2.545 178.489 175.900 0.075 0.000 1.120 189 Y CA 0.260 58.354 58.100 -0.010 0.000 1.159 189 Y CB 0.112 38.522 38.460 -0.084 0.000 1.024 189 Y HN 0.027 nan 8.280 nan 0.000 0.532 190 L N -1.216 120.148 121.223 0.233 0.000 2.556 190 L HA 0.398 4.738 4.340 -0.000 0.000 0.226 190 L C 0.936 177.975 176.870 0.281 0.000 1.089 190 L CA 0.398 55.382 54.840 0.240 0.000 0.864 190 L CB 0.088 42.279 42.059 0.219 0.000 1.067 190 L HN 0.350 nan 8.230 nan 0.000 0.477 191 G N 0.062 109.039 108.800 0.295 0.000 2.447 191 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.220 191 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.220 191 G C 0.164 175.283 174.900 0.365 0.000 1.261 191 G CA -0.207 45.048 45.100 0.259 0.000 1.000 191 G HN 0.034 nan 8.290 nan 0.000 0.515 192 A N -0.950 121.976 122.820 0.177 0.000 2.220 192 A HA 0.456 4.776 4.320 -0.000 0.000 0.211 192 A C 0.953 178.418 177.584 -0.198 0.000 1.176 192 A CA 1.558 53.633 52.037 0.063 0.000 0.834 192 A CB 0.023 19.034 19.000 0.017 0.000 0.868 192 A HN 0.806 nan 8.150 nan 0.000 0.488 193 D N 0.917 121.220 120.400 -0.161 0.000 2.359 193 D HA 0.150 4.790 4.640 -0.000 0.000 0.250 193 D C 0.730 176.697 176.300 -0.555 0.000 1.264 193 D CA 0.086 53.921 54.000 -0.276 0.000 0.911 193 D CB 0.508 41.233 40.800 -0.126 0.000 1.056 193 D HN 0.254 nan 8.370 nan 0.000 0.499 194 K N 1.418 121.306 120.400 -0.853 0.000 2.520 194 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 194 K C 1.725 178.084 176.600 -0.401 0.000 1.043 194 K CA 1.093 56.738 56.287 -1.071 0.000 0.944 194 K CB -0.050 31.933 32.500 -0.862 0.000 0.770 194 K HN 0.497 nan 8.250 nan 0.000 0.480 195 T N -1.649 112.752 114.554 -0.256 0.000 2.985 195 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 195 T C 2.159 176.818 174.700 -0.069 0.000 1.076 195 T CA 1.418 63.445 62.100 -0.122 0.000 1.135 195 T CB -0.393 68.417 68.868 -0.097 0.000 0.890 195 T HN 0.277 nan 8.240 nan 0.000 0.480 196 T N -1.953 112.574 114.554 -0.046 0.000 2.904 196 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 196 T C 1.601 176.369 174.700 0.113 0.000 1.059 196 T CA 0.522 62.650 62.100 0.046 0.000 1.137 196 T CB -0.740 68.205 68.868 0.128 0.000 0.879 196 T HN 0.451 nan 8.240 nan 0.000 0.467 197 W N 2.215 123.387 121.300 -0.212 0.000 2.363 197 W HA 0.376 5.036 4.660 -0.000 0.000 0.296 197 W C 2.953 179.290 176.519 -0.304 0.000 1.212 197 W CA -0.251 56.803 57.345 -0.486 0.000 1.260 197 W CB -1.387 27.895 29.460 -0.297 0.000 1.131 197 W HN 0.430 nan 8.180 nan 0.000 0.530 198 A N 0.025 122.894 122.820 0.082 0.000 2.070 198 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 198 A C 1.881 179.451 177.584 -0.023 0.000 1.159 198 A CA 1.231 53.299 52.037 0.051 0.000 0.656 198 A CB -0.474 18.536 19.000 0.016 0.000 0.800 198 A HN 0.215 nan 8.150 nan 0.000 0.453 199 Q N -1.662 118.051 119.800 -0.144 0.000 2.488 199 Q HA -0.036 4.304 4.340 -0.000 0.000 0.211 199 Q C 0.027 175.760 176.000 -0.445 0.000 0.967 199 Q CA 0.921 56.525 55.803 -0.331 0.000 0.926 199 Q CB -0.283 28.142 28.738 -0.521 0.000 0.992 199 Q HN 0.932 nan 8.270 nan 0.000 0.506 200 Y N -0.635 119.660 120.300 -0.009 0.000 2.675 200 Y HA 0.229 4.779 4.550 -0.000 0.000 0.248 200 Y C 0.130 176.244 175.900 0.357 0.000 1.161 200 Y CA -0.736 57.450 58.100 0.145 0.000 1.203 200 Y CB 1.131 39.657 38.460 0.110 0.000 1.262 200 Y HN -0.092 nan 8.280 nan 0.000 0.544 201 D N -0.282 120.326 120.400 0.347 0.000 2.303 201 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 201 D C 0.539 176.969 176.300 0.218 0.000 1.068 201 D CA 0.112 54.325 54.000 0.355 0.000 0.830 201 D CB 2.035 43.022 40.800 0.310 0.000 1.109 201 D HN 0.029 nan 8.370 nan 0.000 0.496 202 S N 1.925 117.756 115.700 0.219 0.000 2.368 202 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 202 S C 1.975 176.589 174.600 0.023 0.000 1.030 202 S CA 0.764 59.020 58.200 0.095 0.000 0.999 202 S CB -0.058 63.194 63.200 0.088 0.000 0.844 202 S HN 0.680 nan 8.310 nan 0.000 0.459 203 C N 1.730 121.062 119.300 0.053 0.000 2.453 203 C HA 0.028 4.487 4.460 -0.000 0.000 0.277 203 C C 2.726 177.723 174.990 0.012 0.000 1.262 203 C CA 0.389 59.417 59.018 0.016 0.000 1.718 203 C CB -0.824 26.941 27.740 0.042 0.000 2.031 203 C HN 0.487 nan 8.230 nan 0.000 0.480 204 K N 0.851 121.280 120.400 0.048 0.000 2.057 204 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 204 K C 1.845 178.451 176.600 0.010 0.000 1.049 204 K CA 1.225 57.534 56.287 0.037 0.000 0.931 204 K CB -0.669 31.869 32.500 0.062 0.000 0.714 204 K HN 0.514 nan 8.250 nan 0.000 0.440 205 L N 0.421 121.647 121.223 0.005 0.000 2.056 205 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 205 L C 2.727 179.564 176.870 -0.056 0.000 1.078 205 L CA 0.893 55.722 54.840 -0.018 0.000 0.749 205 L CB -0.296 41.756 42.059 -0.010 0.000 0.901 205 L HN 0.169 nan 8.230 nan 0.000 0.433 206 M N -0.357 119.170 119.600 -0.122 0.000 2.159 206 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 206 M C 2.295 178.524 176.300 -0.119 0.000 1.063 206 M CA 1.870 57.021 55.300 -0.249 0.000 1.110 206 M CB -0.097 32.268 32.600 -0.391 0.000 1.374 206 M HN 0.256 nan 8.290 nan 0.000 0.411 207 A N 0.246 123.033 122.820 -0.055 0.000 2.076 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 207 A C 1.852 179.456 177.584 0.033 0.000 1.160 207 A CA 1.612 53.648 52.037 -0.002 0.000 0.653 207 A CB -0.482 18.521 19.000 0.005 0.000 0.801 207 A HN 0.594 nan 8.150 nan 0.000 0.455 208 K N -0.482 119.935 120.400 0.029 0.000 2.397 208 K HA 0.382 4.702 4.320 -0.000 0.000 0.202 208 K C 0.319 176.975 176.600 0.093 0.000 1.022 208 K CA 0.185 56.503 56.287 0.052 0.000 1.141 208 K CB 0.412 32.929 32.500 0.028 0.000 0.857 208 K HN 0.403 nan 8.250 nan 0.000 0.514 209 A N 1.894 124.796 122.820 0.137 0.000 2.425 209 A HA 0.085 4.405 4.320 -0.000 0.000 0.249 209 A C -0.262 177.534 177.584 0.353 0.000 1.084 209 A CA -0.049 52.143 52.037 0.259 0.000 0.781 209 A CB 0.205 19.409 19.000 0.340 0.000 1.019 209 A HN 0.221 nan 8.150 nan 0.000 0.490 210 E N 0.976 121.333 120.200 0.262 0.000 2.249 210 E HA 0.133 4.483 4.350 -0.000 0.000 0.280 210 E C 0.559 177.136 176.600 -0.039 0.000 1.016 210 E CA -0.475 55.995 56.400 0.117 0.000 0.830 210 E CB 1.194 30.925 29.700 0.053 0.000 1.081 210 E HN 0.778 nan 8.360 nan 0.000 0.395 211 Q N 1.928 121.510 119.800 -0.363 0.000 2.103 211 Q HA -0.283 4.057 4.340 -0.000 0.000 0.213 211 Q C 1.814 177.449 176.000 -0.609 0.000 1.008 211 Q CA 2.790 58.038 55.803 -0.926 0.000 0.879 211 Q CB -0.285 28.148 28.738 -0.509 0.000 0.946 211 Q HN 0.613 nan 8.270 nan 0.000 0.413 212 S N -0.888 114.659 115.700 -0.255 0.000 2.507 212 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 212 S C 1.096 175.672 174.600 -0.039 0.000 0.988 212 S CA 1.025 59.148 58.200 -0.128 0.000 0.944 212 S CB -0.142 63.013 63.200 -0.074 0.000 0.762 212 S HN 0.396 nan 8.310 nan 0.000 0.526 213 N N 0.183 118.902 118.700 0.032 0.000 2.236 213 N HA 0.200 4.940 4.740 -0.000 0.000 0.196 213 N C -0.525 175.127 175.510 0.237 0.000 1.114 213 N CA -0.171 52.955 53.050 0.127 0.000 0.859 213 N CB -0.029 38.548 38.487 0.149 0.000 0.982 213 N HN 0.568 nan 8.380 nan 0.000 0.493 214 Y N 1.337 121.614 120.300 -0.039 0.000 2.712 214 Y HA 0.021 4.571 4.550 -0.000 0.000 0.333 214 Y C 0.524 176.300 175.900 -0.207 0.000 1.225 214 Y CA -0.612 57.352 58.100 -0.227 0.000 1.499 214 Y CB 0.397 38.607 38.460 -0.417 0.000 1.288 214 Y HN -0.048 nan 8.280 nan 0.000 0.575 215 L N 3.621 124.789 121.223 -0.092 0.000 2.409 215 L HA 0.673 5.013 4.340 -0.000 0.000 0.262 215 L C -3.000 173.789 176.870 -0.135 0.000 0.992 215 L CA -2.970 51.821 54.840 -0.081 0.000 0.817 215 L CB 1.312 43.390 42.059 0.032 0.000 1.350 215 L HN 0.191 nan 8.230 nan 0.000 0.411 216 P HA 0.211 nan 4.420 nan 0.000 0.268 216 P C -1.156 176.236 177.300 0.154 0.000 1.204 216 P CA 0.327 63.339 63.100 -0.147 0.000 0.768 216 P CB 0.744 32.083 31.700 -0.601 0.000 0.842 217 M N 2.909 122.644 119.600 0.225 0.000 2.393 217 M HA 0.424 4.904 4.480 -0.000 0.000 0.299 217 M C -0.870 175.346 176.300 -0.139 0.000 1.103 217 M CA -1.019 54.367 55.300 0.144 0.000 0.910 217 M CB 2.590 35.269 32.600 0.131 0.000 1.659 217 M HN 0.170 nan 8.290 nan 0.000 0.445 218 L N 3.628 124.582 121.223 -0.449 0.000 2.381 218 L HA 0.814 5.154 4.340 -0.000 0.000 0.274 218 L C -1.760 174.870 176.870 -0.401 0.000 0.988 218 L CA -0.519 53.893 54.840 -0.714 0.000 0.824 218 L CB 2.021 43.117 42.059 -1.605 0.000 1.263 218 L HN 0.515 nan 8.230 nan 0.000 0.410 219 V N 3.739 123.486 119.914 -0.278 0.000 2.531 219 V HA 0.635 4.755 4.120 -0.000 0.000 0.301 219 V C -0.346 175.651 176.094 -0.162 0.000 1.034 219 V CA -0.417 61.793 62.300 -0.151 0.000 0.865 219 V CB 2.036 33.816 31.823 -0.071 0.000 0.995 219 V HN 0.867 nan 8.190 nan 0.000 0.424 220 S N 3.801 119.403 115.700 -0.163 0.000 2.454 220 S HA 0.707 5.177 4.470 -0.000 0.000 0.306 220 S C -0.745 173.951 174.600 0.160 0.000 1.100 220 S CA -0.573 57.554 58.200 -0.122 0.000 1.087 220 S CB 1.611 64.608 63.200 -0.337 0.000 1.019 220 S HN 0.751 nan 8.310 nan 0.000 0.480 221 Q N 1.768 121.635 119.800 0.112 0.000 2.274 221 Q HA 0.566 4.906 4.340 -0.000 0.000 0.268 221 Q C -0.399 175.494 176.000 -0.177 0.000 1.015 221 Q CA -0.359 55.472 55.803 0.047 0.000 0.775 221 Q CB 1.390 30.150 28.738 0.037 0.000 1.256 221 Q HN 0.765 nan 8.270 nan 0.000 0.442 222 G N 2.360 110.831 108.800 -0.549 0.000 2.380 222 G HA2 0.229 4.189 3.960 -0.000 0.000 0.262 222 G HA3 0.229 4.189 3.960 -0.000 0.000 0.262 222 G C 0.259 175.075 174.900 -0.140 0.000 1.243 222 G CA -0.079 44.765 45.100 -0.427 0.000 0.865 222 G HN 0.874 nan 8.290 nan 0.000 0.513 223 D N 0.965 121.337 120.400 -0.047 0.000 2.363 223 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 223 D C 1.615 177.901 176.300 -0.023 0.000 0.994 223 D CA 0.672 54.659 54.000 -0.022 0.000 0.890 223 D CB 0.211 41.010 40.800 -0.002 0.000 0.906 223 D HN 0.322 nan 8.370 nan 0.000 0.530 224 A N 0.088 122.892 122.820 -0.027 0.000 2.507 224 A HA 0.102 4.422 4.320 -0.000 0.000 0.270 224 A C 0.391 177.960 177.584 -0.025 0.000 1.318 224 A CA -0.466 51.553 52.037 -0.029 0.000 0.924 224 A CB -0.197 18.786 19.000 -0.028 0.000 1.061 224 A HN 0.072 nan 8.150 nan 0.000 0.516 225 D N 0.519 120.909 120.400 -0.017 0.000 2.317 225 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 225 D C 0.150 176.414 176.300 -0.061 0.000 1.174 225 D CA -0.195 53.824 54.000 0.032 0.000 0.866 225 D CB 0.579 41.447 40.800 0.113 0.000 1.127 225 D HN 0.175 nan 8.370 nan 0.000 0.467 226 N N 3.132 121.713 118.700 -0.198 0.000 2.571 226 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 226 N C 0.692 175.886 175.510 -0.527 0.000 1.154 226 N CA 0.436 53.255 53.050 -0.385 0.000 0.907 226 N CB 0.092 38.283 38.487 -0.494 0.000 0.977 226 N HN 0.490 nan 8.380 nan 0.000 0.449 227 F N -0.538 119.322 119.950 -0.150 0.000 2.678 227 F HA 0.193 4.719 4.527 -0.000 0.000 0.305 227 F C 1.789 177.488 175.800 -0.167 0.000 1.090 227 F CA -0.582 57.274 58.000 -0.239 0.000 1.272 227 F CB 0.047 38.828 39.000 -0.364 0.000 1.060 227 F HN -0.123 nan 8.300 nan 0.000 0.576 228 L N 0.905 122.156 121.223 0.047 0.000 1.976 228 L HA -0.301 4.039 4.340 -0.000 0.000 0.223 228 L C 1.914 178.786 176.870 0.004 0.000 1.081 228 L CA 2.167 57.030 54.840 0.038 0.000 0.784 228 L CB -0.660 41.407 42.059 0.012 0.000 0.896 228 L HN 0.070 nan 8.230 nan 0.000 0.438 229 D N -1.349 119.035 120.400 -0.027 0.000 2.162 229 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 229 D C 2.038 178.306 176.300 -0.053 0.000 0.967 229 D CA 1.332 55.311 54.000 -0.035 0.000 0.840 229 D CB 0.012 40.788 40.800 -0.041 0.000 0.972 229 D HN 0.609 nan 8.370 nan 0.000 0.482 230 E N 0.012 120.161 120.200 -0.084 0.000 2.112 230 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 230 E C 1.604 178.099 176.600 -0.175 0.000 0.979 230 E CA 0.732 57.057 56.400 -0.124 0.000 0.814 230 E CB 0.389 29.998 29.700 -0.151 0.000 0.762 230 E HN 0.127 nan 8.360 nan 0.000 0.460 231 Q N -0.658 119.023 119.800 -0.199 0.000 2.532 231 Q HA 0.113 4.453 4.340 -0.000 0.000 0.247 231 Q C 2.384 178.361 176.000 -0.037 0.000 0.872 231 Q CA 0.118 55.776 55.803 -0.242 0.000 0.963 231 Q CB 0.291 28.613 28.738 -0.693 0.000 1.159 231 Q HN 0.285 nan 8.270 nan 0.000 0.598 232 L N 0.945 122.182 121.223 0.023 0.000 2.034 232 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 232 L C 0.370 177.279 176.870 0.065 0.000 1.074 232 L CA 0.525 55.420 54.840 0.092 0.000 0.748 232 L CB -0.520 41.624 42.059 0.141 0.000 0.905 232 L HN 0.104 nan 8.230 nan 0.000 0.439 233 K N -0.712 119.712 120.400 0.039 0.000 3.278 233 K HA -0.170 4.150 4.320 -0.000 0.000 0.270 233 K C -1.784 174.837 176.600 0.035 0.000 0.955 233 K CA 0.255 56.559 56.287 0.028 0.000 0.723 233 K CB -1.192 31.321 32.500 0.022 0.000 1.382 233 K HN 0.318 nan 8.250 nan 0.000 0.461 234 P HA -0.264 nan 4.420 nan 0.000 0.216 234 P C 1.083 178.394 177.300 0.018 0.000 1.154 234 P CA 1.319 64.439 63.100 0.033 0.000 0.865 234 P CB 0.131 31.849 31.700 0.031 0.000 0.789 235 Q N -0.243 119.565 119.800 0.014 0.000 2.248 235 Q HA -0.151 4.189 4.340 -0.000 0.000 0.208 235 Q C 1.891 177.897 176.000 0.010 0.000 0.984 235 Q CA 1.200 57.009 55.803 0.009 0.000 0.875 235 Q CB -1.128 27.614 28.738 0.007 0.000 0.910 235 Q HN 0.368 nan 8.270 nan 0.000 0.433 236 N N 0.272 118.981 118.700 0.015 0.000 2.166 236 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 236 N C 1.543 177.059 175.510 0.010 0.000 1.019 236 N CA 0.597 53.657 53.050 0.017 0.000 0.856 236 N CB -0.245 38.259 38.487 0.028 0.000 0.993 236 N HN 0.143 nan 8.380 nan 0.000 0.426 237 L N -0.074 121.153 121.223 0.007 0.000 2.162 237 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 237 L C 1.752 178.609 176.870 -0.021 0.000 1.086 237 L CA 0.847 55.679 54.840 -0.014 0.000 0.778 237 L CB -0.269 41.781 42.059 -0.015 0.000 0.928 237 L HN -0.093 nan 8.230 nan 0.000 0.446 238 V N 0.102 120.011 119.914 -0.008 0.000 2.407 238 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 238 V C 2.768 178.863 176.094 0.002 0.000 1.055 238 V CA 1.593 63.891 62.300 -0.003 0.000 1.049 238 V CB -1.262 30.561 31.823 0.000 0.000 0.662 238 V HN 0.580 nan 8.190 nan 0.000 0.455 239 A N -0.166 122.656 122.820 0.003 0.000 1.865 239 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 239 A C 2.390 179.977 177.584 0.006 0.000 1.191 239 A CA 2.223 54.264 52.037 0.007 0.000 0.623 239 A CB -0.758 18.247 19.000 0.008 0.000 0.826 239 A HN 0.338 nan 8.150 nan 0.000 0.444 240 V N -0.127 119.783 119.914 -0.006 0.000 2.343 240 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 240 V C 3.040 179.126 176.094 -0.014 0.000 1.051 240 V CA 1.898 64.189 62.300 -0.015 0.000 1.036 240 V CB -1.258 30.541 31.823 -0.041 0.000 0.654 240 V HN 0.628 nan 8.190 nan 0.000 0.451 241 A N 0.092 122.900 122.820 -0.021 0.000 1.902 241 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 241 A C 2.348 179.962 177.584 0.050 0.000 1.181 241 A CA 2.216 54.263 52.037 0.017 0.000 0.623 241 A CB -0.495 18.521 19.000 0.026 0.000 0.818 241 A HN 0.570 nan 8.150 nan 0.000 0.443 242 K N -0.851 119.570 120.400 0.035 0.000 2.057 242 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 242 K C 1.955 178.585 176.600 0.050 0.000 1.049 242 K CA 1.557 57.868 56.287 0.041 0.000 0.931 242 K CB -0.155 32.362 32.500 0.028 0.000 0.714 242 K HN 0.400 nan 8.250 nan 0.000 0.440 243 Q N 0.355 120.183 119.800 0.046 0.000 2.230 243 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 243 Q C 1.393 177.442 176.000 0.082 0.000 0.963 243 Q CA 1.017 56.852 55.803 0.053 0.000 0.866 243 Q CB 0.241 29.004 28.738 0.041 0.000 0.931 243 Q HN 0.286 nan 8.270 nan 0.000 0.452 244 K N 0.386 120.847 120.400 0.101 0.000 2.367 244 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 244 K C -0.276 176.469 176.600 0.242 0.000 1.027 244 K CA -0.003 56.390 56.287 0.177 0.000 1.075 244 K CB 0.678 33.277 32.500 0.165 0.000 0.845 244 K HN 0.062 nan 8.250 nan 0.000 0.529 245 D N 0.432 120.929 120.400 0.161 0.000 2.800 245 D HA -0.238 4.402 4.640 -0.000 0.000 0.232 245 D C -0.649 175.739 176.300 0.146 0.000 1.137 245 D CA 0.751 54.847 54.000 0.160 0.000 0.718 245 D CB -1.699 39.211 40.800 0.184 0.000 1.084 245 D HN 0.276 nan 8.370 nan 0.000 0.432 246 Y N 1.073 121.303 120.300 -0.116 0.000 2.377 246 Y HA 0.239 4.789 4.550 -0.000 0.000 0.330 246 Y C -1.400 174.409 175.900 -0.152 0.000 1.108 246 Y CA -1.521 56.357 58.100 -0.369 0.000 1.308 246 Y CB 0.902 39.097 38.460 -0.441 0.000 1.216 246 Y HN -0.123 nan 8.280 nan 0.000 0.518 247 P HA 0.010 nan 4.420 nan 0.000 0.235 247 P C -1.082 176.232 177.300 0.022 0.000 1.720 247 P CA 0.220 63.249 63.100 -0.118 0.000 1.003 247 P CB -0.316 31.283 31.700 -0.168 0.000 1.968 248 L N 1.049 122.332 121.223 0.100 0.000 2.322 248 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 248 L C -0.541 176.337 176.870 0.014 0.000 1.014 248 L CA -0.000 54.892 54.840 0.086 0.000 0.815 248 L CB 2.046 44.169 42.059 0.106 0.000 1.247 248 L HN -0.177 nan 8.230 nan 0.000 0.421 249 T N 6.360 120.887 114.554 -0.045 0.000 2.791 249 T HA 0.499 4.849 4.350 -0.000 0.000 0.288 249 T C -0.941 173.690 174.700 -0.114 0.000 0.999 249 T CA -0.173 61.882 62.100 -0.075 0.000 0.952 249 T CB 0.918 69.726 68.868 -0.099 0.000 0.938 249 T HN 0.557 nan 8.240 nan 0.000 0.444 250 L N 3.999 125.177 121.223 -0.076 0.000 2.282 250 L HA 0.562 4.902 4.340 -0.000 0.000 0.288 250 L C -0.455 176.367 176.870 -0.080 0.000 1.033 250 L CA -0.090 54.704 54.840 -0.076 0.000 0.807 250 L CB 0.843 42.877 42.059 -0.041 0.000 1.209 250 L HN 0.557 nan 8.230 nan 0.000 0.423 251 E N 6.284 126.421 120.200 -0.105 0.000 2.185 251 E HA 0.363 4.713 4.350 -0.000 0.000 0.261 251 E C -1.061 175.479 176.600 -0.100 0.000 0.879 251 E CA -0.820 55.516 56.400 -0.107 0.000 0.756 251 E CB 1.690 31.298 29.700 -0.154 0.000 1.152 251 E HN 0.489 nan 8.360 nan 0.000 0.416 252 M N 2.484 122.046 119.600 -0.063 0.000 2.146 252 M HA 0.184 4.663 4.480 -0.000 0.000 0.357 252 M C -0.280 175.994 176.300 -0.044 0.000 1.261 252 M CA -0.279 54.993 55.300 -0.046 0.000 1.106 252 M CB 0.838 33.428 32.600 -0.018 0.000 1.612 252 M HN 0.302 nan 8.290 nan 0.000 0.470 253 Q N 2.356 122.128 119.800 -0.046 0.000 2.372 253 Q HA 0.317 4.657 4.340 -0.000 0.000 0.259 253 Q C -0.450 175.693 176.000 0.238 0.000 0.993 253 Q CA -0.216 55.619 55.803 0.053 0.000 0.854 253 Q CB 0.905 29.550 28.738 -0.154 0.000 1.231 253 Q HN 0.598 nan 8.270 nan 0.000 0.462 254 T N 1.097 115.787 114.554 0.227 0.000 2.871 254 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 254 T C 1.273 176.051 174.700 0.130 0.000 0.998 254 T CA 1.192 63.384 62.100 0.154 0.000 1.162 254 T CB 0.307 69.239 68.868 0.107 0.000 0.947 254 T HN 0.869 nan 8.240 nan 0.000 0.536 255 G N 2.360 111.176 108.800 0.026 0.000 2.234 255 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 255 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 255 G C 0.037 174.849 174.900 -0.147 0.000 0.987 255 G CA -0.096 44.949 45.100 -0.090 0.000 0.625 255 G HN 0.708 nan 8.290 nan 0.000 0.532 256 Y N 2.277 122.592 120.300 0.025 0.000 2.301 256 Y HA 0.479 5.029 4.550 -0.000 0.000 0.328 256 Y C 1.177 177.005 175.900 -0.120 0.000 1.242 256 Y CA -0.060 58.049 58.100 0.016 0.000 1.323 256 Y CB 0.817 39.338 38.460 0.100 0.000 1.266 256 Y HN 0.388 nan 8.280 nan 0.000 0.527 257 D N -0.658 119.816 120.400 0.124 0.000 2.538 257 D HA 0.073 4.713 4.640 -0.000 0.000 0.262 257 D C 0.273 176.657 176.300 0.140 0.000 1.186 257 D CA -0.139 53.923 54.000 0.103 0.000 1.090 257 D CB -0.095 40.803 40.800 0.164 0.000 1.187 257 D HN 0.645 nan 8.370 nan 0.000 0.614 258 H N -1.472 117.733 119.070 0.225 0.000 2.551 258 H HA 0.265 4.821 4.556 -0.000 0.000 0.271 258 H C 0.305 175.898 175.328 0.442 0.000 0.984 258 H CA 0.388 56.682 56.048 0.409 0.000 1.164 258 H CB 0.069 30.165 29.762 0.556 0.000 1.437 258 H HN 0.353 nan 8.280 nan 0.000 0.550 259 S N -1.402 114.547 115.700 0.415 0.000 2.634 259 S HA -0.037 4.433 4.470 -0.000 0.000 0.261 259 S C 0.857 175.531 174.600 0.125 0.000 1.271 259 S CA -0.583 57.815 58.200 0.329 0.000 0.985 259 S CB 0.317 63.799 63.200 0.470 0.000 0.968 259 S HN 0.282 nan 8.310 nan 0.000 0.568 260 Y N -0.233 120.051 120.300 -0.026 0.000 2.616 260 Y HA 0.131 4.681 4.550 -0.000 0.000 0.296 260 Y C 1.482 177.269 175.900 -0.187 0.000 1.154 260 Y CA 0.435 58.402 58.100 -0.221 0.000 1.325 260 Y CB -0.572 37.691 38.460 -0.329 0.000 1.007 260 Y HN 0.682 nan 8.280 nan 0.000 0.542 261 F N -1.826 118.207 119.950 0.138 0.000 2.186 261 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 261 F C 2.265 178.190 175.800 0.208 0.000 1.090 261 F CA 1.293 59.376 58.000 0.137 0.000 1.307 261 F CB -0.594 38.505 39.000 0.166 0.000 1.019 261 F HN 0.108 nan 8.300 nan 0.000 0.489 262 F N 0.623 120.761 119.950 0.313 0.000 2.128 262 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 262 F C 2.106 178.005 175.800 0.165 0.000 1.100 262 F CA 1.455 59.649 58.000 0.323 0.000 1.260 262 F CB -0.371 38.822 39.000 0.320 0.000 1.009 262 F HN -0.162 nan 8.300 nan 0.000 0.476 263 I N 0.833 121.132 120.570 -0.451 0.000 2.163 263 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 263 I C 2.731 178.520 176.117 -0.546 0.000 1.085 263 I CA 1.649 62.442 61.300 -0.845 0.000 1.347 263 I CB -0.784 36.515 38.000 -1.167 0.000 1.044 263 I HN 0.357 nan 8.210 nan 0.000 0.408 264 S N -0.202 115.274 115.700 -0.374 0.000 2.442 264 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 264 S C 1.933 176.382 174.600 -0.252 0.000 1.007 264 S CA 1.473 59.483 58.200 -0.316 0.000 0.965 264 S CB -0.462 62.587 63.200 -0.252 0.000 0.773 264 S HN 0.351 nan 8.310 nan 0.000 0.504 265 S N 0.409 115.965 115.700 -0.241 0.000 2.489 265 S HA 0.265 4.735 4.470 -0.000 0.000 0.228 265 S C 0.474 174.569 174.600 -0.842 0.000 0.995 265 S CA 0.588 58.504 58.200 -0.474 0.000 0.934 265 S CB -0.303 62.608 63.200 -0.481 0.000 0.771 265 S HN 0.701 nan 8.310 nan 0.000 0.522 266 F N -0.973 118.898 119.950 -0.133 0.000 2.838 266 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 266 F C 1.161 177.055 175.800 0.156 0.000 1.116 266 F CA -0.596 57.400 58.000 -0.007 0.000 1.155 266 F CB -0.003 38.960 39.000 -0.062 0.000 1.106 266 F HN 0.054 nan 8.300 nan 0.000 0.538 267 I N 0.941 121.604 120.570 0.157 0.000 2.361 267 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 267 I C 1.755 177.993 176.117 0.203 0.000 1.133 267 I CA 1.802 63.202 61.300 0.168 0.000 1.413 267 I CB -0.323 37.571 38.000 -0.176 0.000 1.073 267 I HN -0.040 nan 8.210 nan 0.000 0.424 268 D N -0.022 120.435 120.400 0.094 0.000 2.117 268 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 268 D C 2.043 178.447 176.300 0.175 0.000 0.987 268 D CA 1.138 55.191 54.000 0.089 0.000 0.829 268 D CB -0.300 40.508 40.800 0.013 0.000 0.961 268 D HN 0.518 nan 8.370 nan 0.000 0.460 269 Q N -0.263 119.670 119.800 0.222 0.000 2.096 269 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 269 Q C 1.856 178.006 176.000 0.250 0.000 0.982 269 Q CA 1.244 57.180 55.803 0.220 0.000 0.850 269 Q CB 0.023 28.910 28.738 0.247 0.000 0.901 269 Q HN 0.549 nan 8.270 nan 0.000 0.422 270 H N -0.294 118.908 119.070 0.219 0.000 2.395 270 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 270 H C 2.234 177.822 175.328 0.434 0.000 1.070 270 H CA 1.062 57.288 56.048 0.297 0.000 1.356 270 H CB 0.218 30.231 29.762 0.418 0.000 1.401 270 H HN 0.289 nan 8.280 nan 0.000 0.524 271 L N 0.149 121.652 121.223 0.467 0.000 2.056 271 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 271 L C 2.630 179.693 176.870 0.321 0.000 1.078 271 L CA 0.621 55.691 54.840 0.383 0.000 0.749 271 L CB -0.293 41.905 42.059 0.231 0.000 0.901 271 L HN 0.066 nan 8.230 nan 0.000 0.433 272 V N -0.367 119.693 119.914 0.243 0.000 2.343 272 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 272 V C 2.241 178.458 176.094 0.205 0.000 1.051 272 V CA 1.906 64.320 62.300 0.191 0.000 1.036 272 V CB -0.591 31.313 31.823 0.136 0.000 0.654 272 V HN 0.356 nan 8.190 nan 0.000 0.451 273 F N 0.815 120.794 119.950 0.048 0.000 2.069 273 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 273 F C 2.590 178.410 175.800 0.034 0.000 1.113 273 F CA 2.194 60.171 58.000 -0.037 0.000 1.214 273 F CB -0.579 38.293 39.000 -0.213 0.000 0.978 273 F HN 0.259 nan 8.300 nan 0.000 0.474 274 H N -1.671 117.530 119.070 0.219 0.000 2.423 274 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 274 H C 2.147 177.529 175.328 0.089 0.000 1.075 274 H CA 1.737 57.875 56.048 0.151 0.000 1.342 274 H CB -0.968 28.979 29.762 0.309 0.000 1.395 274 H HN 0.455 nan 8.280 nan 0.000 0.530 275 H N 1.312 120.458 119.070 0.127 0.000 2.353 275 H HA -0.157 4.399 4.556 -0.000 0.000 0.298 275 H C 2.493 177.769 175.328 -0.087 0.000 1.103 275 H CA 2.166 58.242 56.048 0.047 0.000 1.293 275 H CB -0.003 29.789 29.762 0.050 0.000 1.372 275 H HN 0.358 nan 8.280 nan 0.000 0.501 276 Q N -0.876 118.751 119.800 -0.288 0.000 2.096 276 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 276 Q C 1.452 177.055 176.000 -0.661 0.000 0.982 276 Q CA 2.094 57.549 55.803 -0.579 0.000 0.850 276 Q CB -0.158 28.078 28.738 -0.837 0.000 0.901 276 Q HN 0.701 nan 8.270 nan 0.000 0.422 277 Y N -0.614 119.577 120.300 -0.181 0.000 2.448 277 Y HA 0.047 4.597 4.550 -0.000 0.000 0.289 277 Y C 1.868 177.724 175.900 -0.073 0.000 1.114 277 Y CA 0.143 58.166 58.100 -0.129 0.000 1.235 277 Y CB 0.250 38.624 38.460 -0.143 0.000 1.045 277 Y HN 0.054 nan 8.280 nan 0.000 0.554 278 L N -0.912 120.340 121.223 0.049 0.000 2.156 278 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 278 L C 0.973 177.817 176.870 -0.044 0.000 1.095 278 L CA 0.546 55.414 54.840 0.046 0.000 0.770 278 L CB -0.292 41.829 42.059 0.103 0.000 0.914 278 L HN 0.043 nan 8.230 nan 0.000 0.439 279 S N 0.000 115.592 115.700 -0.180 0.000 2.498 279 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 279 S CA 0.000 58.076 58.200 -0.207 0.000 1.107 279 S CB 0.000 62.936 63.200 -0.440 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517