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 2ian_1_J DATA FIRST_RESID 2 DATA SEQUENCE AGVTQTPKFR ILKIGQSMTL QcTQDMNHNY MYWYRQDPGM GLKLIYYSVG DATA SEQUENCE AGITDKGEVP NGYNVSRSTT EDFPLRLELA APSQTSVYFc ASTYHGTGYF DATA SEQUENCE GEGSWLTVVE DLNKVFPPEV AVFEPSEAEI SHTQKATLVc LATGFFPDHV DATA SEQUENCE ELSWWVNGKE VHSGVCTDPQ PLKEQPALND SRYALSSRLR VSATFWQNPR DATA SEQUENCE NHFRcQVQFY GLSENDEWTQ DRAKPVTQIV SAEAWGRAD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.045 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 G N -1.036 107.697 108.800 -0.112 0.000 2.855 3 G HA2 0.166 4.125 3.960 -0.000 0.000 0.352 3 G HA3 0.166 4.125 3.960 -0.000 0.000 0.352 3 G C -0.241 174.604 174.900 -0.092 0.000 1.415 3 G CA -0.338 44.720 45.100 -0.070 0.000 0.871 3 G HN 1.493 nan 8.290 nan 0.000 0.543 4 V N 0.302 120.207 119.914 -0.016 0.000 2.509 4 V HA 0.668 4.788 4.120 -0.000 0.000 0.284 4 V C 0.763 176.873 176.094 0.028 0.000 1.047 4 V CA 0.164 62.453 62.300 -0.018 0.000 0.952 4 V CB 1.485 33.311 31.823 0.004 0.000 0.988 4 V HN 1.003 nan 8.190 nan 0.000 0.469 5 T N 5.298 119.862 114.554 0.016 0.000 2.797 5 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 5 T C -0.489 174.243 174.700 0.054 0.000 0.991 5 T CA -0.622 61.502 62.100 0.041 0.000 0.979 5 T CB 1.332 70.218 68.868 0.030 0.000 0.943 5 T HN 0.886 nan 8.240 nan 0.000 0.444 6 Q N 0.794 120.644 119.800 0.083 0.000 2.372 6 Q HA 0.750 5.090 4.340 -0.000 0.000 0.273 6 Q C -1.074 174.996 176.000 0.116 0.000 1.078 6 Q CA -1.013 54.868 55.803 0.129 0.000 0.806 6 Q CB 1.990 30.832 28.738 0.174 0.000 1.332 6 Q HN 0.650 nan 8.270 nan 0.000 0.435 7 T N -1.508 113.118 114.554 0.120 0.000 2.930 7 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 7 T C -2.660 172.057 174.700 0.027 0.000 1.052 7 T CA -1.905 60.230 62.100 0.059 0.000 1.017 7 T CB 1.120 70.015 68.868 0.046 0.000 1.137 7 T HN 0.626 nan 8.240 nan 0.000 0.511 8 P HA -0.196 nan 4.420 nan 0.000 0.264 8 P C 0.480 177.728 177.300 -0.086 0.000 1.103 8 P CA 0.466 63.545 63.100 -0.035 0.000 0.747 8 P CB 0.552 32.233 31.700 -0.031 0.000 0.686 9 K N 1.063 121.363 120.400 -0.166 0.000 2.097 9 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 9 K C 0.491 176.629 176.600 -0.770 0.000 1.050 9 K CA 1.320 57.359 56.287 -0.414 0.000 0.938 9 K CB 0.038 32.246 32.500 -0.487 0.000 0.718 9 K HN 0.385 nan 8.250 nan 0.000 0.442 10 F N -0.555 119.237 119.950 -0.264 0.000 2.578 10 F HA 0.402 4.929 4.527 -0.000 0.000 0.311 10 F C -0.434 175.295 175.800 -0.119 0.000 1.094 10 F CA -1.112 56.705 58.000 -0.305 0.000 0.923 10 F CB 1.981 40.655 39.000 -0.544 0.000 1.230 10 F HN -0.278 nan 8.300 nan 0.000 0.450 11 R N 2.539 123.142 120.500 0.171 0.000 2.522 11 R HA 0.642 4.982 4.340 -0.000 0.000 0.273 11 R C -2.248 174.175 176.300 0.205 0.000 1.133 11 R CA -0.411 55.777 56.100 0.147 0.000 0.969 11 R CB 1.196 31.526 30.300 0.051 0.000 1.235 11 R HN 0.668 nan 8.270 nan 0.000 0.433 12 I N 5.351 126.011 120.570 0.150 0.000 2.331 12 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 12 I C -0.237 175.933 176.117 0.088 0.000 0.998 12 I CA -0.520 60.850 61.300 0.117 0.000 1.267 12 I CB 1.157 39.206 38.000 0.081 0.000 1.386 12 I HN 0.378 nan 8.210 nan 0.000 0.476 13 L N 6.191 127.465 121.223 0.086 0.000 2.333 13 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 13 L C -0.242 176.671 176.870 0.072 0.000 1.010 13 L CA -0.897 53.979 54.840 0.060 0.000 0.818 13 L CB 2.270 44.350 42.059 0.034 0.000 1.306 13 L HN 0.551 nan 8.230 nan 0.000 0.430 14 K N 2.893 123.328 120.400 0.058 0.000 2.206 14 K HA 0.441 4.760 4.320 -0.000 0.000 0.264 14 K C -0.360 176.264 176.600 0.040 0.000 0.967 14 K CA -0.716 55.607 56.287 0.061 0.000 0.844 14 K CB 1.164 33.700 32.500 0.060 0.000 1.099 14 K HN 0.481 nan 8.250 nan 0.000 0.441 15 I N 4.120 124.716 120.570 0.044 0.000 3.252 15 I HA -0.292 3.878 4.170 -0.000 0.000 0.331 15 I C 1.308 177.433 176.117 0.012 0.000 1.237 15 I CA 1.923 63.239 61.300 0.027 0.000 1.436 15 I CB -0.297 37.721 38.000 0.030 0.000 1.338 15 I HN 1.166 nan 8.210 nan 0.000 0.512 16 G N 3.649 112.448 108.800 -0.002 0.000 2.284 16 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 16 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 16 G C 0.212 175.103 174.900 -0.015 0.000 1.009 16 G CA -0.041 45.053 45.100 -0.009 0.000 0.625 16 G HN 0.566 nan 8.290 nan 0.000 0.501 17 Q N 1.340 121.134 119.800 -0.010 0.000 2.396 17 Q HA 0.656 4.996 4.340 -0.000 0.000 0.221 17 Q C 0.845 176.827 176.000 -0.031 0.000 1.025 17 Q CA 0.601 56.396 55.803 -0.013 0.000 0.946 17 Q CB 0.969 29.707 28.738 0.000 0.000 1.224 17 Q HN 0.798 nan 8.270 nan 0.000 0.539 18 S N 1.236 116.915 115.700 -0.035 0.000 2.759 18 S HA 0.867 5.336 4.470 -0.000 0.000 0.310 18 S C -0.648 173.917 174.600 -0.058 0.000 1.123 18 S CA -0.871 57.296 58.200 -0.055 0.000 0.959 18 S CB 1.486 64.653 63.200 -0.055 0.000 1.172 18 S HN 0.734 nan 8.310 nan 0.000 0.539 19 M N 0.704 120.255 119.600 -0.081 0.000 2.660 19 M HA 0.333 4.813 4.480 -0.000 0.000 0.281 19 M C -2.171 174.053 176.300 -0.127 0.000 1.131 19 M CA -0.179 55.066 55.300 -0.093 0.000 0.858 19 M CB 1.842 34.381 32.600 -0.102 0.000 1.732 19 M HN 0.943 nan 8.290 nan 0.000 0.516 20 T N 3.607 118.087 114.554 -0.122 0.000 2.848 20 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 20 T C -0.857 173.750 174.700 -0.155 0.000 0.995 20 T CA -0.685 61.329 62.100 -0.143 0.000 0.970 20 T CB 1.782 70.595 68.868 -0.091 0.000 0.976 20 T HN 0.561 nan 8.240 nan 0.000 0.441 21 L N 3.354 124.436 121.223 -0.236 0.000 2.276 21 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 21 L C -0.036 176.850 176.870 0.026 0.000 1.024 21 L CA -0.887 53.831 54.840 -0.204 0.000 0.826 21 L CB 1.423 43.135 42.059 -0.578 0.000 1.211 21 L HN 0.464 nan 8.230 nan 0.000 0.422 22 Q N 2.113 121.990 119.800 0.127 0.000 2.259 22 Q HA 0.301 4.641 4.340 -0.000 0.000 0.249 22 Q C -0.693 175.479 176.000 0.286 0.000 0.914 22 Q CA -0.072 55.838 55.803 0.178 0.000 0.904 22 Q CB 2.374 31.169 28.738 0.095 0.000 1.213 22 Q HN 0.618 nan 8.270 nan 0.000 0.428 23 c N 2.404 121.153 118.600 0.248 0.000 2.516 23 c HA 0.730 5.299 4.570 -0.000 0.000 0.338 23 c C -0.636 173.506 174.090 0.087 0.000 1.132 23 c CA -0.026 56.385 56.329 0.138 0.000 1.310 23 c CB 0.936 43.444 42.510 -0.004 0.000 1.898 23 c HN 0.848 nan 8.230 nan 0.000 0.452 24 T N 4.890 119.467 114.554 0.038 0.000 2.901 24 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 24 T C -1.415 173.267 174.700 -0.030 0.000 1.084 24 T CA -0.444 61.663 62.100 0.013 0.000 1.008 24 T CB 1.770 70.648 68.868 0.016 0.000 1.170 24 T HN 0.884 nan 8.240 nan 0.000 0.509 25 Q N 1.933 121.698 119.800 -0.058 0.000 2.443 25 Q HA 0.183 4.523 4.340 -0.000 0.000 0.258 25 Q C -1.905 174.022 176.000 -0.121 0.000 0.967 25 Q CA -0.507 55.227 55.803 -0.115 0.000 0.951 25 Q CB 1.712 30.355 28.738 -0.158 0.000 1.459 25 Q HN 0.785 nan 8.270 nan 0.000 0.415 26 D N 3.750 124.068 120.400 -0.137 0.000 2.559 26 D HA 0.201 4.841 4.640 -0.000 0.000 0.234 26 D C 0.705 176.928 176.300 -0.129 0.000 1.226 26 D CA -0.123 53.813 54.000 -0.108 0.000 0.830 26 D CB 0.066 40.820 40.800 -0.076 0.000 1.028 26 D HN 0.583 nan 8.370 nan 0.000 0.492 27 M N -0.497 118.991 119.600 -0.187 0.000 2.371 27 M HA 0.203 4.683 4.480 -0.000 0.000 0.246 27 M C 0.219 176.515 176.300 -0.008 0.000 1.103 27 M CA -0.148 55.054 55.300 -0.162 0.000 1.010 27 M CB -0.272 32.059 32.600 -0.449 0.000 1.457 27 M HN -0.053 nan 8.290 nan 0.000 0.486 28 N N 0.548 119.213 118.700 -0.060 0.000 2.778 28 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 28 N C -0.537 174.901 175.510 -0.121 0.000 1.069 28 N CA 0.081 53.077 53.050 -0.091 0.000 0.831 28 N CB -0.945 37.476 38.487 -0.109 0.000 1.142 28 N HN 0.608 nan 8.380 nan 0.000 0.573 29 H N 0.062 118.975 119.070 -0.262 0.000 3.034 29 H HA -0.040 4.516 4.556 -0.000 0.000 0.324 29 H C 1.187 176.291 175.328 -0.374 0.000 1.015 29 H CA 0.140 56.007 56.048 -0.302 0.000 1.429 29 H CB 0.801 30.474 29.762 -0.149 0.000 1.429 29 H HN 0.241 nan 8.280 nan 0.000 0.585 30 N N 1.917 120.319 118.700 -0.497 0.000 2.405 30 N HA -0.054 4.686 4.740 -0.000 0.000 0.175 30 N C -0.875 174.533 175.510 -0.171 0.000 1.051 30 N CA 0.268 53.048 53.050 -0.451 0.000 0.899 30 N CB 0.490 38.512 38.487 -0.775 0.000 1.000 30 N HN 0.369 nan 8.380 nan 0.000 0.451 31 Y N 0.557 120.801 120.300 -0.093 0.000 2.320 31 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 31 Y C 0.078 175.761 175.900 -0.362 0.000 1.055 31 Y CA -0.806 57.155 58.100 -0.232 0.000 1.143 31 Y CB 0.673 39.112 38.460 -0.035 0.000 1.193 31 Y HN -0.147 nan 8.280 nan 0.000 0.477 32 M N 3.457 122.714 119.600 -0.571 0.000 2.550 32 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 32 M C -1.792 174.116 176.300 -0.654 0.000 1.221 32 M CA -0.776 54.198 55.300 -0.543 0.000 0.873 32 M CB 2.988 35.243 32.600 -0.574 0.000 1.727 32 M HN 0.563 nan 8.290 nan 0.000 0.459 33 Y N -0.739 119.567 120.300 0.010 0.000 2.513 33 Y HA 0.421 4.971 4.550 -0.000 0.000 0.340 33 Y C -1.622 174.209 175.900 -0.115 0.000 1.055 33 Y CA -0.978 57.141 58.100 0.032 0.000 1.020 33 Y CB 1.319 39.631 38.460 -0.247 0.000 1.301 33 Y HN 0.656 nan 8.280 nan 0.000 0.453 34 W N 3.121 124.490 121.300 0.115 0.000 2.362 34 W HA 0.604 5.264 4.660 -0.000 0.000 0.316 34 W C -1.169 175.275 176.519 -0.125 0.000 1.024 34 W CA -0.570 56.789 57.345 0.023 0.000 1.270 34 W CB 0.974 30.426 29.460 -0.014 0.000 1.273 34 W HN 0.466 nan 8.180 nan 0.000 0.424 35 Y N 2.129 122.743 120.300 0.524 0.000 2.519 35 Y HA 0.647 5.196 4.550 -0.000 0.000 0.324 35 Y C 0.611 176.619 175.900 0.181 0.000 1.214 35 Y CA -1.151 57.145 58.100 0.327 0.000 1.260 35 Y CB 1.229 39.896 38.460 0.345 0.000 1.311 35 Y HN 0.287 nan 8.280 nan 0.000 0.505 36 R N 0.506 121.092 120.500 0.144 0.000 2.795 36 R HA 0.628 4.968 4.340 -0.000 0.000 0.275 36 R C -1.696 174.533 176.300 -0.119 0.000 0.981 36 R CA -1.149 54.798 56.100 -0.255 0.000 0.917 36 R CB 2.020 31.981 30.300 -0.566 0.000 1.202 36 R HN 0.679 nan 8.270 nan 0.000 0.469 37 Q N 1.512 121.176 119.800 -0.227 0.000 2.292 37 Q HA 0.243 4.583 4.340 -0.000 0.000 0.270 37 Q C -1.477 174.445 176.000 -0.130 0.000 1.024 37 Q CA -0.794 54.951 55.803 -0.097 0.000 0.768 37 Q CB 2.155 30.922 28.738 0.048 0.000 1.250 37 Q HN 0.597 nan 8.270 nan 0.000 0.447 38 D N 4.560 124.921 120.400 -0.065 0.000 2.283 38 D HA 0.294 4.934 4.640 -0.000 0.000 0.248 38 D C -2.255 174.049 176.300 0.007 0.000 1.072 38 D CA -1.377 52.609 54.000 -0.024 0.000 0.929 38 D CB 1.089 41.889 40.800 0.001 0.000 1.182 38 D HN 0.327 nan 8.370 nan 0.000 0.433 39 P HA 0.089 nan 4.420 nan 0.000 0.267 39 P C 0.760 178.092 177.300 0.052 0.000 1.205 39 P CA 0.112 63.252 63.100 0.066 0.000 0.765 39 P CB 0.642 32.406 31.700 0.105 0.000 0.828 40 G N 1.887 110.714 108.800 0.046 0.000 2.189 40 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 40 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 40 G C 0.291 175.198 174.900 0.012 0.000 0.975 40 G CA 0.145 45.263 45.100 0.030 0.000 0.644 40 G HN 0.409 nan 8.290 nan 0.000 0.537 41 M N -0.116 119.487 119.600 0.006 0.000 2.634 41 M HA 0.659 5.138 4.480 -0.000 0.000 0.251 41 M C 1.280 177.564 176.300 -0.026 0.000 1.092 41 M CA -0.039 55.257 55.300 -0.007 0.000 1.015 41 M CB 0.284 32.883 32.600 -0.001 0.000 1.427 41 M HN 0.268 nan 8.290 nan 0.000 0.580 42 G N 0.144 108.925 108.800 -0.031 0.000 2.488 42 G HA2 0.627 4.587 3.960 -0.000 0.000 0.318 42 G HA3 0.627 4.587 3.960 -0.000 0.000 0.318 42 G C -1.055 173.813 174.900 -0.054 0.000 1.188 42 G CA -0.734 44.334 45.100 -0.054 0.000 0.944 42 G HN 0.529 nan 8.290 nan 0.000 0.495 43 L N 0.794 121.959 121.223 -0.098 0.000 2.313 43 L HA 0.323 4.663 4.340 -0.000 0.000 0.282 43 L C 0.470 177.344 176.870 0.007 0.000 1.092 43 L CA -0.031 54.754 54.840 -0.091 0.000 0.831 43 L CB 0.826 42.691 42.059 -0.322 0.000 1.159 43 L HN 0.298 nan 8.230 nan 0.000 0.442 44 K N 3.650 124.121 120.400 0.119 0.000 2.221 44 K HA 0.502 4.822 4.320 -0.000 0.000 0.258 44 K C -1.016 175.766 176.600 0.304 0.000 0.944 44 K CA -0.996 55.387 56.287 0.159 0.000 0.823 44 K CB 2.634 35.175 32.500 0.068 0.000 1.113 44 K HN 0.275 nan 8.250 nan 0.000 0.431 45 L N 3.793 125.181 121.223 0.275 0.000 2.312 45 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 45 L C 0.428 177.320 176.870 0.037 0.000 1.070 45 L CA 0.357 55.292 54.840 0.159 0.000 0.805 45 L CB 0.669 42.785 42.059 0.095 0.000 1.174 45 L HN 0.732 nan 8.230 nan 0.000 0.434 46 I N 3.760 124.338 120.570 0.013 0.000 2.499 46 I HA 0.114 4.284 4.170 -0.000 0.000 0.243 46 I C -0.449 175.631 176.117 -0.061 0.000 1.085 46 I CA 0.334 61.607 61.300 -0.044 0.000 1.422 46 I CB 0.158 38.078 38.000 -0.133 0.000 1.165 46 I HN 0.465 nan 8.210 nan 0.000 0.440 47 Y N -1.208 119.193 120.300 0.169 0.000 2.609 47 Y HA 0.428 4.977 4.550 -0.000 0.000 0.336 47 Y C -0.964 175.226 175.900 0.483 0.000 1.129 47 Y CA -1.281 56.994 58.100 0.292 0.000 1.040 47 Y CB 1.817 40.411 38.460 0.223 0.000 1.310 47 Y HN 0.049 nan 8.280 nan 0.000 0.460 48 Y N -0.847 119.714 120.300 0.435 0.000 2.689 48 Y HA 0.830 5.380 4.550 -0.000 0.000 0.333 48 Y C -1.364 174.536 175.900 0.001 0.000 1.190 48 Y CA -1.812 56.395 58.100 0.179 0.000 1.063 48 Y CB 1.760 40.220 38.460 -0.001 0.000 1.294 48 Y HN 0.449 nan 8.280 nan 0.000 0.466 49 S N 0.848 116.175 115.700 -0.622 0.000 2.649 49 S HA 0.429 4.899 4.470 -0.000 0.000 0.274 49 S C -0.160 174.143 174.600 -0.495 0.000 1.176 49 S CA -0.145 57.668 58.200 -0.645 0.000 0.988 49 S CB 0.974 63.753 63.200 -0.701 0.000 1.071 49 S HN 1.645 nan 8.310 nan 0.000 0.478 50 V N 2.239 121.944 119.914 -0.349 0.000 3.306 50 V HA 0.672 4.791 4.120 -0.000 0.000 0.264 50 V C 1.021 177.183 176.094 0.114 0.000 1.149 50 V CA 1.106 63.400 62.300 -0.009 0.000 1.143 50 V CB -0.739 31.020 31.823 -0.107 0.000 0.767 50 V HN 1.249 nan 8.190 nan 0.000 0.476 51 G N -1.181 107.568 108.800 -0.084 0.000 2.328 51 G HA2 0.561 4.520 3.960 -0.000 0.000 0.295 51 G HA3 0.561 4.520 3.960 -0.000 0.000 0.295 51 G C -0.616 174.212 174.900 -0.120 0.000 1.413 51 G CA -0.454 44.584 45.100 -0.102 0.000 0.817 51 G HN 0.921 nan 8.290 nan 0.000 0.546 52 A N -0.714 122.042 122.820 -0.106 0.000 2.566 52 A HA 0.538 4.858 4.320 -0.000 0.000 0.245 52 A C 1.753 179.299 177.584 -0.064 0.000 1.056 52 A CA 1.982 53.970 52.037 -0.081 0.000 0.757 52 A CB -0.412 18.549 19.000 -0.066 0.000 0.979 52 A HN 2.883 nan 8.150 nan 0.000 0.508 53 G N 1.385 110.153 108.800 -0.054 0.000 2.175 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 53 G C 0.040 174.912 174.900 -0.046 0.000 0.982 53 G CA 0.317 45.394 45.100 -0.039 0.000 0.641 53 G HN 0.982 nan 8.290 nan 0.000 0.527 54 I N 2.153 122.679 120.570 -0.074 0.000 2.362 54 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 54 I C 0.338 176.379 176.117 -0.128 0.000 0.994 54 I CA -0.182 61.062 61.300 -0.093 0.000 1.158 54 I CB 2.058 39.993 38.000 -0.109 0.000 1.315 54 I HN 0.255 nan 8.210 nan 0.000 0.451 55 T N 1.090 115.595 114.554 -0.081 0.000 2.909 55 T HA 0.592 4.941 4.350 -0.000 0.000 0.299 55 T C -1.111 173.592 174.700 0.004 0.000 1.073 55 T CA -0.834 61.242 62.100 -0.041 0.000 0.999 55 T CB 2.536 71.442 68.868 0.063 0.000 1.098 55 T HN 0.442 nan 8.240 nan 0.000 0.477 56 D N 1.150 121.570 120.400 0.033 0.000 2.753 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.224 56 D C -0.578 175.871 176.300 0.248 0.000 1.213 56 D CA -0.723 53.341 54.000 0.108 0.000 0.833 56 D CB 2.764 43.556 40.800 -0.013 0.000 1.607 56 D HN 0.527 nan 8.370 nan 0.000 0.463 57 K N 0.249 120.689 120.400 0.066 0.000 2.276 57 K HA 0.431 4.751 4.320 -0.000 0.000 0.259 57 K C 0.681 177.243 176.600 -0.063 0.000 1.001 57 K CA -0.223 55.875 56.287 -0.316 0.000 0.927 57 K CB 0.736 33.083 32.500 -0.255 0.000 0.969 57 K HN 0.436 nan 8.250 nan 0.000 0.490 58 G N 0.184 108.880 108.800 -0.174 0.000 2.890 58 G HA2 0.024 3.984 3.960 -0.000 0.000 0.189 58 G HA3 0.024 3.984 3.960 -0.000 0.000 0.189 58 G C 0.350 175.217 174.900 -0.055 0.000 1.342 58 G CA -0.315 44.756 45.100 -0.048 0.000 1.026 58 G HN 0.771 nan 8.290 nan 0.000 0.579 59 E N -1.339 118.849 120.200 -0.019 0.000 2.216 59 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 59 E C 0.836 177.436 176.600 0.000 0.000 0.988 59 E CA 1.053 57.451 56.400 -0.004 0.000 0.834 59 E CB 0.001 29.710 29.700 0.015 0.000 0.772 59 E HN 0.344 nan 8.360 nan 0.000 0.479 60 V N -1.122 118.790 119.914 -0.004 0.000 2.384 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.257 60 V C -2.503 173.620 176.094 0.049 0.000 0.969 60 V CA -1.499 60.822 62.300 0.034 0.000 0.910 60 V CB 1.127 32.983 31.823 0.055 0.000 1.150 60 V HN -0.045 nan 8.190 nan 0.000 0.481 61 P HA 0.239 nan 4.420 nan 0.000 0.267 61 P C 0.174 177.619 177.300 0.242 0.000 1.289 61 P CA -0.001 63.113 63.100 0.024 0.000 0.866 61 P CB 0.188 31.709 31.700 -0.299 0.000 1.309 62 N N 0.844 119.670 118.700 0.210 0.000 2.475 62 N HA 0.367 5.107 4.740 -0.000 0.000 0.267 62 N C 1.560 177.119 175.510 0.082 0.000 1.169 62 N CA 1.585 54.721 53.050 0.144 0.000 0.947 62 N CB -0.005 38.533 38.487 0.085 0.000 1.061 62 N HN 0.137 nan 8.380 nan 0.000 0.466 63 G N 0.865 109.664 108.800 -0.001 0.000 2.284 63 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.230 63 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.230 63 G C -0.157 174.612 174.900 -0.218 0.000 1.021 63 G CA -0.183 44.810 45.100 -0.178 0.000 0.619 63 G HN 0.504 nan 8.290 nan 0.000 0.510 64 Y N 0.468 120.807 120.300 0.064 0.000 2.418 64 Y HA 0.674 5.224 4.550 -0.000 0.000 0.327 64 Y C 0.821 176.776 175.900 0.092 0.000 1.309 64 Y CA -0.008 58.122 58.100 0.051 0.000 1.423 64 Y CB 1.012 39.532 38.460 0.099 0.000 1.423 64 Y HN 0.388 nan 8.280 nan 0.000 0.532 65 N N -1.176 117.611 118.700 0.146 0.000 3.171 65 N HA 0.551 5.291 4.740 -0.000 0.000 0.239 65 N C -2.396 172.894 175.510 -0.366 0.000 1.275 65 N CA -0.432 52.541 53.050 -0.130 0.000 0.920 65 N CB 1.538 39.980 38.487 -0.075 0.000 1.554 65 N HN 0.430 nan 8.380 nan 0.000 0.504 66 V N 0.778 120.363 119.914 -0.549 0.000 3.178 66 V HA 0.880 5.000 4.120 -0.000 0.000 0.302 66 V C -1.396 174.552 176.094 -0.244 0.000 1.262 66 V CA -0.163 61.855 62.300 -0.469 0.000 1.030 66 V CB 2.155 33.585 31.823 -0.655 0.000 1.074 66 V HN 0.944 nan 8.190 nan 0.000 0.438 67 S N 3.275 118.920 115.700 -0.092 0.000 2.570 67 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 67 S C -1.173 173.529 174.600 0.170 0.000 1.149 67 S CA -0.894 57.320 58.200 0.022 0.000 0.837 67 S CB 2.298 65.489 63.200 -0.016 0.000 1.124 67 S HN 0.986 nan 8.310 nan 0.000 0.465 68 R N 1.131 121.707 120.500 0.126 0.000 2.850 68 R HA 0.466 4.805 4.340 -0.000 0.000 0.266 68 R C 0.146 176.462 176.300 0.025 0.000 1.782 68 R CA 0.244 56.411 56.100 0.113 0.000 1.310 68 R CB 0.460 30.785 30.300 0.040 0.000 1.337 68 R HN 0.783 nan 8.270 nan 0.000 0.546 69 S N -0.156 115.557 115.700 0.023 0.000 2.486 69 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 69 S C 0.763 175.354 174.600 -0.014 0.000 1.011 69 S CA 0.498 58.697 58.200 -0.002 0.000 0.921 69 S CB 0.182 63.382 63.200 -0.001 0.000 0.785 69 S HN 0.632 nan 8.310 nan 0.000 0.517 70 T N -1.253 113.295 114.554 -0.010 0.000 2.932 70 T HA 0.465 4.815 4.350 -0.000 0.000 0.289 70 T C 0.774 175.445 174.700 -0.048 0.000 1.039 70 T CA -0.545 61.539 62.100 -0.027 0.000 1.024 70 T CB 1.398 70.255 68.868 -0.017 0.000 1.090 70 T HN -0.093 nan 8.240 nan 0.000 0.496 71 T N 1.017 115.526 114.554 -0.074 0.000 2.881 71 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 71 T C 1.582 176.226 174.700 -0.094 0.000 1.068 71 T CA 1.458 63.493 62.100 -0.109 0.000 1.131 71 T CB -0.271 68.519 68.868 -0.129 0.000 0.871 71 T HN 0.669 nan 8.240 nan 0.000 0.479 72 E N 1.083 121.247 120.200 -0.060 0.000 2.046 72 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 72 E C 0.569 177.160 176.600 -0.015 0.000 0.982 72 E CA 0.835 57.207 56.400 -0.047 0.000 0.800 72 E CB 0.085 29.765 29.700 -0.033 0.000 0.756 72 E HN 0.498 nan 8.360 nan 0.000 0.449 73 D N -0.890 119.524 120.400 0.024 0.000 2.198 73 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 73 D C -0.860 175.565 176.300 0.207 0.000 1.010 73 D CA -0.457 53.599 54.000 0.093 0.000 0.880 73 D CB 1.676 42.522 40.800 0.077 0.000 1.209 73 D HN -0.077 nan 8.370 nan 0.000 0.451 74 F N 2.091 122.064 119.950 0.038 0.000 2.766 74 F HA 0.275 4.802 4.527 -0.000 0.000 0.355 74 F C -2.692 173.274 175.800 0.277 0.000 1.434 74 F CA -2.530 55.528 58.000 0.096 0.000 1.139 74 F CB 0.795 39.809 39.000 0.022 0.000 1.816 74 F HN -0.064 nan 8.300 nan 0.000 0.600 75 P HA 0.103 nan 4.420 nan 0.000 0.265 75 P C -0.864 176.330 177.300 -0.177 0.000 1.193 75 P CA 0.065 63.180 63.100 0.025 0.000 0.765 75 P CB 0.875 32.569 31.700 -0.011 0.000 0.823 76 L N 4.081 125.117 121.223 -0.311 0.000 2.322 76 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 76 L C -0.221 176.420 176.870 -0.382 0.000 1.014 76 L CA -0.702 53.786 54.840 -0.586 0.000 0.815 76 L CB 1.314 42.588 42.059 -1.308 0.000 1.247 76 L HN 0.132 nan 8.230 nan 0.000 0.421 77 R N 3.876 124.216 120.500 -0.266 0.000 2.265 77 R HA 0.605 4.945 4.340 -0.000 0.000 0.328 77 R C -1.475 174.749 176.300 -0.126 0.000 0.969 77 R CA -0.419 55.575 56.100 -0.175 0.000 0.832 77 R CB 0.647 30.865 30.300 -0.136 0.000 1.139 77 R HN 0.548 nan 8.270 nan 0.000 0.457 78 L N 4.541 125.675 121.223 -0.148 0.000 2.315 78 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 78 L C 1.150 177.938 176.870 -0.137 0.000 1.088 78 L CA 0.137 54.878 54.840 -0.165 0.000 0.899 78 L CB 1.285 43.230 42.059 -0.190 0.000 1.277 78 L HN 0.626 nan 8.230 nan 0.000 0.431 79 E N 1.792 121.918 120.200 -0.123 0.000 2.106 79 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 79 E C 0.231 176.784 176.600 -0.079 0.000 0.984 79 E CA 0.955 57.303 56.400 -0.088 0.000 0.806 79 E CB 0.224 29.883 29.700 -0.068 0.000 0.750 79 E HN 0.354 nan 8.360 nan 0.000 0.458 80 L N -0.164 121.001 121.223 -0.096 0.000 2.490 80 L HA 0.382 4.722 4.340 -0.000 0.000 0.261 80 L C -1.067 175.753 176.870 -0.083 0.000 1.232 80 L CA -0.323 54.473 54.840 -0.073 0.000 0.892 80 L CB 0.838 42.862 42.059 -0.059 0.000 1.085 80 L HN -0.111 nan 8.230 nan 0.000 0.491 81 A N 2.666 125.444 122.820 -0.071 0.000 2.567 81 A HA 0.612 4.932 4.320 -0.000 0.000 0.240 81 A C 0.386 177.948 177.584 -0.037 0.000 1.053 81 A CA 0.777 52.776 52.037 -0.063 0.000 0.755 81 A CB -0.015 18.965 19.000 -0.032 0.000 0.978 81 A HN 1.036 nan 8.150 nan 0.000 0.507 82 A N 4.150 126.948 122.820 -0.037 0.000 2.435 82 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 82 A C -1.813 175.785 177.584 0.025 0.000 1.064 82 A CA -1.701 50.330 52.037 -0.009 0.000 0.727 82 A CB 0.957 19.941 19.000 -0.026 0.000 1.284 82 A HN 0.472 nan 8.150 nan 0.000 0.415 83 P HA -0.273 nan 4.420 nan 0.000 0.217 83 P C 1.854 179.205 177.300 0.085 0.000 1.158 83 P CA 2.777 65.922 63.100 0.074 0.000 0.887 83 P CB 0.058 31.798 31.700 0.065 0.000 0.792 84 S N -0.564 115.175 115.700 0.066 0.000 2.407 84 S HA -0.309 4.161 4.470 -0.000 0.000 0.235 84 S C 1.864 176.528 174.600 0.107 0.000 1.036 84 S CA 1.466 59.711 58.200 0.075 0.000 1.013 84 S CB -1.437 61.797 63.200 0.057 0.000 0.820 84 S HN 0.328 nan 8.310 nan 0.000 0.476 85 Q N 0.837 120.703 119.800 0.110 0.000 2.436 85 Q HA 0.078 4.418 4.340 -0.000 0.000 0.209 85 Q C 0.148 176.301 176.000 0.255 0.000 0.965 85 Q CA 0.553 56.476 55.803 0.201 0.000 0.910 85 Q CB -0.427 28.378 28.738 0.112 0.000 0.980 85 Q HN 0.453 nan 8.270 nan 0.000 0.491 86 T N 1.364 116.031 114.554 0.189 0.000 2.778 86 T HA 0.105 4.455 4.350 -0.000 0.000 0.282 86 T C -0.163 174.633 174.700 0.159 0.000 0.983 86 T CA 0.387 62.608 62.100 0.202 0.000 1.193 86 T CB 0.210 69.196 68.868 0.196 0.000 0.938 86 T HN 0.061 nan 8.240 nan 0.000 0.523 87 S N 1.875 117.668 115.700 0.155 0.000 2.656 87 S HA 0.518 4.988 4.470 -0.000 0.000 0.265 87 S C -1.310 173.162 174.600 -0.213 0.000 1.132 87 S CA -0.755 57.391 58.200 -0.090 0.000 0.819 87 S CB 1.040 64.034 63.200 -0.344 0.000 1.119 87 S HN 0.402 nan 8.310 nan 0.000 0.476 88 V N 2.647 122.253 119.914 -0.514 0.000 2.435 88 V HA 0.580 4.699 4.120 -0.000 0.000 0.290 88 V C -1.463 174.117 176.094 -0.856 0.000 1.030 88 V CA -0.391 61.426 62.300 -0.804 0.000 0.881 88 V CB 0.978 32.036 31.823 -1.275 0.000 0.983 88 V HN 0.763 nan 8.190 nan 0.000 0.445 89 Y N 3.794 123.681 120.300 -0.690 0.000 2.409 89 Y HA 0.749 5.298 4.550 -0.000 0.000 0.339 89 Y C -0.486 175.155 175.900 -0.433 0.000 1.033 89 Y CA -1.305 56.602 58.100 -0.322 0.000 1.094 89 Y CB 1.573 39.971 38.460 -0.103 0.000 1.210 89 Y HN 0.478 nan 8.280 nan 0.000 0.456 90 F N 1.041 121.307 119.950 0.527 0.000 2.529 90 F HA 0.493 5.020 4.527 -0.000 0.000 0.320 90 F C -0.176 175.799 175.800 0.292 0.000 1.118 90 F CA -1.041 57.227 58.000 0.447 0.000 0.915 90 F CB 1.216 40.496 39.000 0.466 0.000 1.161 90 F HN 0.448 nan 8.300 nan 0.000 0.445 91 c N 2.805 121.374 118.600 -0.052 0.000 2.405 91 c HA 0.931 5.501 4.570 -0.000 0.000 0.365 91 c C 0.007 174.010 174.090 -0.145 0.000 1.233 91 c CA -0.047 55.923 56.329 -0.598 0.000 2.230 91 c CB -0.318 41.651 42.510 -0.903 0.000 2.443 91 c HN 0.943 nan 8.230 nan 0.000 0.556 92 A N 3.073 125.771 122.820 -0.203 0.000 2.539 92 A HA 0.876 5.195 4.320 -0.000 0.000 0.296 92 A C -0.694 176.916 177.584 0.044 0.000 1.073 92 A CA -0.169 51.698 52.037 -0.283 0.000 0.700 92 A CB 1.604 20.239 19.000 -0.608 0.000 1.296 92 A HN 1.599 nan 8.150 nan 0.000 0.405 93 S N 0.363 116.107 115.700 0.073 0.000 2.572 93 S HA 0.833 5.303 4.470 -0.000 0.000 0.274 93 S C -0.385 174.475 174.600 0.434 0.000 1.150 93 S CA 0.252 58.586 58.200 0.223 0.000 0.944 93 S CB 1.359 64.572 63.200 0.022 0.000 1.071 93 S HN 1.742 nan 8.310 nan 0.000 0.479 94 T N 0.895 115.789 114.554 0.566 0.000 2.693 94 T HA 0.740 5.090 4.350 -0.000 0.000 0.278 94 T C -0.398 174.421 174.700 0.199 0.000 0.994 94 T CA -0.469 61.949 62.100 0.529 0.000 1.033 94 T CB 1.267 70.351 68.868 0.361 0.000 1.342 94 T HN 0.896 nan 8.240 nan 0.000 0.538 95 Y N -1.158 118.951 120.300 -0.318 0.000 3.140 95 Y HA 0.267 4.817 4.550 -0.000 0.000 0.142 95 Y C 2.123 177.793 175.900 -0.382 0.000 0.918 95 Y CA 0.375 58.099 58.100 -0.627 0.000 1.896 95 Y CB -0.216 37.697 38.460 -0.911 0.000 1.328 95 Y HN 0.764 nan 8.280 nan 0.000 0.257 96 H N -0.301 118.592 119.070 -0.294 0.000 2.448 96 H HA 0.360 4.915 4.556 -0.000 0.000 0.292 96 H C 1.207 176.481 175.328 -0.089 0.000 1.035 96 H CA 1.433 57.332 56.048 -0.248 0.000 1.349 96 H CB 0.597 30.267 29.762 -0.154 0.000 1.425 96 H HN 0.559 nan 8.280 nan 0.000 0.539 97 G N -0.237 108.617 108.800 0.091 0.000 3.246 97 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.160 97 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.160 97 G C -0.356 174.612 174.900 0.113 0.000 1.458 97 G CA -0.227 44.928 45.100 0.093 0.000 1.139 97 G HN 0.137 nan 8.290 nan 0.000 0.750 98 T N 1.644 116.284 114.554 0.143 0.000 2.908 98 T HA 0.456 4.806 4.350 -0.000 0.000 0.301 98 T C 0.532 175.354 174.700 0.204 0.000 1.019 98 T CA 0.659 62.822 62.100 0.105 0.000 1.152 98 T CB 0.899 69.799 68.868 0.054 0.000 0.966 98 T HN 0.648 nan 8.240 nan 0.000 0.540 99 G N 2.265 111.107 108.800 0.070 0.000 2.332 99 G HA2 0.546 4.506 3.960 -0.000 0.000 0.310 99 G HA3 0.546 4.506 3.960 -0.000 0.000 0.310 99 G C -1.295 173.598 174.900 -0.011 0.000 1.123 99 G CA -0.558 44.609 45.100 0.111 0.000 0.873 99 G HN 0.695 nan 8.290 nan 0.000 0.460 100 Y N 0.915 121.207 120.300 -0.014 0.000 2.352 100 Y HA 0.511 5.061 4.550 -0.000 0.000 0.339 100 Y C -0.184 175.671 175.900 -0.075 0.000 0.992 100 Y CA -0.647 57.453 58.100 0.001 0.000 1.100 100 Y CB 1.992 40.427 38.460 -0.042 0.000 1.192 100 Y HN 0.430 nan 8.280 nan 0.000 0.458 101 F N 0.936 120.956 119.950 0.117 0.000 2.432 101 F HA 0.616 5.143 4.527 -0.000 0.000 0.329 101 F C 1.014 176.882 175.800 0.114 0.000 1.076 101 F CA -0.572 57.486 58.000 0.096 0.000 1.018 101 F CB 1.274 40.273 39.000 -0.002 0.000 1.201 101 F HN 0.566 nan 8.300 nan 0.000 0.489 102 G N 0.672 109.675 108.800 0.338 0.000 2.651 102 G HA2 0.149 4.109 3.960 -0.000 0.000 0.260 102 G HA3 0.149 4.109 3.960 -0.000 0.000 0.260 102 G C 0.288 175.409 174.900 0.369 0.000 1.216 102 G CA -0.387 44.872 45.100 0.265 0.000 0.913 102 G HN 0.791 nan 8.290 nan 0.000 0.535 103 E N -0.452 119.917 120.200 0.282 0.000 2.502 103 E HA 0.277 4.627 4.350 -0.000 0.000 0.194 103 E C 1.166 178.020 176.600 0.424 0.000 1.062 103 E CA 0.528 57.108 56.400 0.301 0.000 0.867 103 E CB 0.069 29.879 29.700 0.183 0.000 0.888 103 E HN 0.888 nan 8.360 nan 0.000 0.510 104 G N 0.477 109.483 108.800 0.343 0.000 2.663 104 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 104 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 104 G C -0.500 174.393 174.900 -0.012 0.000 1.246 104 G CA -0.614 44.465 45.100 -0.034 0.000 0.795 104 G HN 0.039 nan 8.290 nan 0.000 0.627 105 S N 1.024 116.546 115.700 -0.296 0.000 2.652 105 S HA 0.419 4.889 4.470 -0.000 0.000 0.252 105 S C -0.250 174.235 174.600 -0.192 0.000 1.219 105 S CA -0.587 57.544 58.200 -0.116 0.000 1.151 105 S CB 0.638 63.812 63.200 -0.043 0.000 1.080 105 S HN 0.545 nan 8.310 nan 0.000 0.481 106 W N 4.620 125.683 121.300 -0.396 0.000 2.446 106 W HA 0.270 4.930 4.660 -0.000 0.000 0.316 106 W C -0.253 176.218 176.519 -0.079 0.000 1.376 106 W CA -0.432 56.767 57.345 -0.243 0.000 1.300 106 W CB 0.394 29.600 29.460 -0.423 0.000 1.351 106 W HN 0.364 nan 8.180 nan 0.000 0.530 107 L N 5.350 126.720 121.223 0.245 0.000 2.372 107 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 107 L C -0.468 176.584 176.870 0.303 0.000 0.989 107 L CA -0.024 54.964 54.840 0.247 0.000 0.841 107 L CB 1.592 43.733 42.059 0.138 0.000 1.225 107 L HN 0.167 nan 8.230 nan 0.000 0.414 108 T N 3.565 118.310 114.554 0.319 0.000 2.829 108 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 108 T C -0.217 174.584 174.700 0.169 0.000 0.990 108 T CA -0.405 61.823 62.100 0.212 0.000 1.028 108 T CB 2.318 71.211 68.868 0.042 0.000 0.951 108 T HN 0.319 nan 8.240 nan 0.000 0.460 109 V N 3.802 123.821 119.914 0.175 0.000 2.448 109 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 109 V C -0.015 176.185 176.094 0.178 0.000 1.025 109 V CA -0.769 61.619 62.300 0.146 0.000 0.859 109 V CB 1.591 33.483 31.823 0.114 0.000 0.988 109 V HN 0.845 nan 8.190 nan 0.000 0.431 110 V N 1.779 121.792 119.914 0.166 0.000 2.715 110 V HA 0.648 4.767 4.120 -0.000 0.000 0.310 110 V C 1.037 177.210 176.094 0.131 0.000 1.054 110 V CA -0.499 61.919 62.300 0.197 0.000 0.928 110 V CB 1.853 33.820 31.823 0.240 0.000 1.007 110 V HN 0.729 nan 8.190 nan 0.000 0.437 111 E N 2.816 123.086 120.200 0.117 0.000 2.065 111 E HA -0.161 4.189 4.350 -0.000 0.000 0.201 111 E C 0.467 177.107 176.600 0.066 0.000 1.016 111 E CA 2.503 58.947 56.400 0.073 0.000 0.818 111 E CB -0.041 29.691 29.700 0.053 0.000 0.749 111 E HN 1.160 nan 8.360 nan 0.000 0.453 112 D N -3.743 116.705 120.400 0.082 0.000 2.683 112 D HA 0.067 4.706 4.640 -0.000 0.000 0.246 112 D C 0.341 176.707 176.300 0.111 0.000 1.238 112 D CA -0.301 53.743 54.000 0.073 0.000 0.759 112 D CB 0.041 40.861 40.800 0.033 0.000 1.349 112 D HN -0.005 nan 8.370 nan 0.000 0.426 113 L N 0.525 121.824 121.223 0.128 0.000 2.261 113 L HA -0.029 4.310 4.340 -0.000 0.000 0.216 113 L C 1.900 178.926 176.870 0.261 0.000 1.114 113 L CA 0.655 55.626 54.840 0.217 0.000 0.777 113 L CB -0.867 41.362 42.059 0.283 0.000 0.910 113 L HN 0.525 nan 8.230 nan 0.000 0.440 114 N N 1.130 119.891 118.700 0.102 0.000 2.588 114 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 114 N C 1.511 177.032 175.510 0.018 0.000 1.094 114 N CA 1.088 54.144 53.050 0.009 0.000 0.921 114 N CB 0.068 38.507 38.487 -0.080 0.000 0.959 114 N HN 0.198 nan 8.380 nan 0.000 0.448 115 K N -0.880 119.591 120.400 0.119 0.000 2.400 115 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 115 K C -0.209 176.593 176.600 0.336 0.000 1.033 115 K CA 0.016 56.431 56.287 0.213 0.000 1.021 115 K CB 0.387 33.013 32.500 0.211 0.000 0.808 115 K HN -0.077 nan 8.250 nan 0.000 0.505 116 V N 1.904 121.941 119.914 0.205 0.000 2.530 116 V HA 0.246 4.365 4.120 -0.000 0.000 0.282 116 V C -0.355 175.741 176.094 0.003 0.000 1.048 116 V CA -0.125 62.333 62.300 0.263 0.000 0.997 116 V CB 0.301 32.246 31.823 0.204 0.000 0.987 116 V HN -0.021 nan 8.190 nan 0.000 0.477 117 F N 5.519 125.648 119.950 0.300 0.000 2.578 117 F HA 0.569 5.096 4.527 -0.000 0.000 0.311 117 F C -2.319 173.330 175.800 -0.252 0.000 1.094 117 F CA -2.136 55.918 58.000 0.089 0.000 0.923 117 F CB 2.985 42.053 39.000 0.114 0.000 1.230 117 F HN 0.324 nan 8.300 nan 0.000 0.450 118 P HA 0.248 nan 4.420 nan 0.000 0.279 118 P C -2.836 174.275 177.300 -0.316 0.000 1.252 118 P CA -1.942 60.724 63.100 -0.723 0.000 0.811 118 P CB 0.580 32.049 31.700 -0.386 0.000 1.035 119 P HA 0.267 nan 4.420 nan 0.000 0.279 119 P C -0.491 176.789 177.300 -0.033 0.000 1.239 119 P CA 0.000 63.104 63.100 0.007 0.000 0.789 119 P CB 0.764 32.388 31.700 -0.127 0.000 0.933 120 E N 0.658 120.879 120.200 0.035 0.000 2.277 120 E HA 0.440 4.790 4.350 -0.000 0.000 0.274 120 E C -0.668 175.944 176.600 0.019 0.000 1.022 120 E CA -0.770 55.635 56.400 0.010 0.000 0.853 120 E CB 1.080 30.792 29.700 0.020 0.000 1.086 120 E HN 0.140 nan 8.360 nan 0.000 0.397 121 V N 1.683 121.590 119.914 -0.012 0.000 2.525 121 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 121 V C -0.644 175.434 176.094 -0.026 0.000 1.034 121 V CA -0.761 61.529 62.300 -0.018 0.000 0.863 121 V CB 1.547 33.327 31.823 -0.072 0.000 0.999 121 V HN 0.766 nan 8.190 nan 0.000 0.423 122 A N 4.310 127.137 122.820 0.012 0.000 2.374 122 A HA 0.943 5.263 4.320 -0.000 0.000 0.317 122 A C -1.007 176.551 177.584 -0.043 0.000 1.094 122 A CA -0.645 51.345 52.037 -0.079 0.000 0.765 122 A CB 1.981 20.895 19.000 -0.143 0.000 1.268 122 A HN 0.647 nan 8.150 nan 0.000 0.438 123 V N 1.702 121.517 119.914 -0.166 0.000 2.513 123 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 123 V C -1.227 174.745 176.094 -0.204 0.000 1.035 123 V CA -0.243 62.047 62.300 -0.017 0.000 0.889 123 V CB 1.191 33.037 31.823 0.039 0.000 0.988 123 V HN 0.691 nan 8.190 nan 0.000 0.440 124 F N 2.037 122.019 119.950 0.054 0.000 2.458 124 F HA 0.494 5.020 4.527 -0.000 0.000 0.336 124 F C 0.723 176.487 175.800 -0.061 0.000 1.114 124 F CA -0.807 57.198 58.000 0.009 0.000 0.987 124 F CB 1.207 40.206 39.000 -0.002 0.000 1.130 124 F HN 0.466 nan 8.300 nan 0.000 0.458 125 E N 4.335 124.563 120.200 0.048 0.000 2.390 125 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 125 E C -2.092 174.333 176.600 -0.292 0.000 1.076 125 E CA -1.659 54.643 56.400 -0.163 0.000 0.905 125 E CB 0.219 29.954 29.700 0.058 0.000 0.984 125 E HN 0.258 nan 8.360 nan 0.000 0.427 126 P HA -0.035 nan 4.420 nan 0.000 0.273 126 P C -0.656 176.473 177.300 -0.284 0.000 1.250 126 P CA -0.271 62.525 63.100 -0.506 0.000 0.793 126 P CB 0.543 31.775 31.700 -0.779 0.000 1.011 127 S N -0.906 114.688 115.700 -0.178 0.000 2.654 127 S HA 0.272 4.742 4.470 -0.000 0.000 0.283 127 S C 0.991 175.564 174.600 -0.045 0.000 1.180 127 S CA -0.444 57.709 58.200 -0.078 0.000 1.021 127 S CB 1.363 64.528 63.200 -0.059 0.000 1.018 127 S HN 0.265 nan 8.310 nan 0.000 0.532 128 E N 1.378 121.582 120.200 0.007 0.000 2.072 128 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 128 E C 2.237 178.854 176.600 0.029 0.000 0.985 128 E CA 1.562 57.984 56.400 0.037 0.000 0.801 128 E CB -0.696 29.034 29.700 0.050 0.000 0.750 128 E HN 0.792 nan 8.360 nan 0.000 0.452 129 A N 0.957 123.783 122.820 0.011 0.000 1.865 129 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 129 A C 2.198 179.792 177.584 0.016 0.000 1.191 129 A CA 1.968 54.011 52.037 0.009 0.000 0.623 129 A CB -0.636 18.350 19.000 -0.023 0.000 0.826 129 A HN 0.338 nan 8.150 nan 0.000 0.444 130 E N -0.354 119.835 120.200 -0.017 0.000 2.051 130 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 130 E C 1.962 178.582 176.600 0.033 0.000 0.991 130 E CA 1.289 57.683 56.400 -0.011 0.000 0.799 130 E CB -0.234 29.430 29.700 -0.061 0.000 0.748 130 E HN 0.641 nan 8.360 nan 0.000 0.449 131 I N 0.595 121.174 120.570 0.016 0.000 2.163 131 I HA -0.271 3.898 4.170 -0.000 0.000 0.243 131 I C 2.691 178.850 176.117 0.069 0.000 1.085 131 I CA 1.255 62.582 61.300 0.044 0.000 1.347 131 I CB -0.222 37.817 38.000 0.064 0.000 1.044 131 I HN 0.123 nan 8.210 nan 0.000 0.408 132 S N -1.082 114.664 115.700 0.077 0.000 2.453 132 S HA -0.231 4.238 4.470 -0.000 0.000 0.231 132 S C 1.921 176.574 174.600 0.088 0.000 1.005 132 S CA 1.350 59.596 58.200 0.077 0.000 0.949 132 S CB -0.274 62.969 63.200 0.072 0.000 0.774 132 S HN 0.577 nan 8.310 nan 0.000 0.510 133 H N -0.343 118.730 119.070 0.005 0.000 2.476 133 H HA 0.165 4.721 4.556 -0.000 0.000 0.292 133 H C 2.030 177.357 175.328 -0.001 0.000 1.019 133 H CA 1.651 57.699 56.048 0.000 0.000 1.330 133 H CB 0.249 30.007 29.762 -0.006 0.000 1.451 133 H HN 0.495 nan 8.280 nan 0.000 0.535 134 T N -3.090 111.539 114.554 0.125 0.000 2.971 134 T HA 0.077 4.427 4.350 -0.000 0.000 0.252 134 T C 0.498 175.217 174.700 0.031 0.000 1.022 134 T CA 0.097 62.237 62.100 0.067 0.000 0.980 134 T CB 0.445 69.367 68.868 0.089 0.000 1.044 134 T HN 0.218 nan 8.240 nan 0.000 0.501 135 Q N 0.213 120.036 119.800 0.040 0.000 2.481 135 Q HA -0.133 4.206 4.340 -0.000 0.000 0.258 135 Q C -0.554 175.476 176.000 0.050 0.000 0.961 135 Q CA 1.137 56.968 55.803 0.046 0.000 1.121 135 Q CB -2.148 26.611 28.738 0.035 0.000 1.503 135 Q HN 0.681 nan 8.270 nan 0.000 0.544 136 K N -0.571 119.850 120.400 0.036 0.000 2.375 136 K HA 0.831 5.150 4.320 -0.000 0.000 0.249 136 K C -0.749 175.837 176.600 -0.025 0.000 0.942 136 K CA -0.094 56.202 56.287 0.014 0.000 0.806 136 K CB 2.149 34.648 32.500 -0.003 0.000 1.227 136 K HN 0.121 nan 8.250 nan 0.000 0.430 137 A N 1.418 124.202 122.820 -0.061 0.000 2.356 137 A HA 0.567 4.887 4.320 -0.000 0.000 0.310 137 A C -0.930 176.507 177.584 -0.246 0.000 1.075 137 A CA -0.606 51.316 52.037 -0.191 0.000 0.746 137 A CB 1.310 20.166 19.000 -0.241 0.000 1.221 137 A HN 0.542 nan 8.150 nan 0.000 0.443 138 T N 3.128 117.509 114.554 -0.289 0.000 2.786 138 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 138 T C -0.412 174.087 174.700 -0.335 0.000 0.992 138 T CA -0.168 61.768 62.100 -0.274 0.000 0.954 138 T CB 0.562 69.320 68.868 -0.184 0.000 0.934 138 T HN 0.407 nan 8.240 nan 0.000 0.440 139 L N 3.396 124.392 121.223 -0.377 0.000 2.326 139 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 139 L C -0.133 176.713 176.870 -0.041 0.000 1.092 139 L CA -0.437 54.244 54.840 -0.266 0.000 0.810 139 L CB 1.145 43.011 42.059 -0.321 0.000 1.153 139 L HN 0.366 nan 8.230 nan 0.000 0.439 140 V N 1.677 121.689 119.914 0.164 0.000 2.555 140 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 140 V C -0.570 175.803 176.094 0.466 0.000 1.038 140 V CA -0.680 61.782 62.300 0.270 0.000 0.887 140 V CB 1.893 33.764 31.823 0.080 0.000 0.991 140 V HN 0.880 nan 8.190 nan 0.000 0.434 141 c N 6.475 125.350 118.600 0.459 0.000 2.382 141 c HA 0.751 5.321 4.570 -0.000 0.000 0.327 141 c C -0.525 173.684 174.090 0.199 0.000 1.250 141 c CA -0.499 55.976 56.329 0.244 0.000 1.707 141 c CB 0.067 42.510 42.510 -0.110 0.000 2.272 141 c HN 0.863 nan 8.230 nan 0.000 0.506 142 L N 5.452 126.804 121.223 0.215 0.000 2.349 142 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 142 L C 0.296 177.255 176.870 0.150 0.000 0.996 142 L CA -0.254 54.695 54.840 0.182 0.000 0.825 142 L CB 1.498 43.689 42.059 0.219 0.000 1.243 142 L HN 0.832 nan 8.230 nan 0.000 0.412 143 A N 2.311 125.232 122.820 0.167 0.000 2.306 143 A HA 0.869 5.188 4.320 -0.000 0.000 0.314 143 A C -0.152 177.643 177.584 0.352 0.000 1.164 143 A CA -0.326 51.843 52.037 0.220 0.000 0.822 143 A CB 0.943 20.051 19.000 0.179 0.000 1.130 143 A HN 0.673 nan 8.150 nan 0.000 0.496 144 T N -1.401 113.350 114.554 0.328 0.000 3.032 144 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 144 T C 0.494 175.261 174.700 0.111 0.000 1.078 144 T CA 0.058 62.263 62.100 0.174 0.000 1.028 144 T CB 1.054 69.981 68.868 0.098 0.000 1.091 144 T HN 2.406 nan 8.240 nan 0.000 0.457 145 G N 2.039 110.804 108.800 -0.059 0.000 2.153 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 145 G C -0.105 174.779 174.900 -0.028 0.000 0.994 145 G CA 0.269 45.292 45.100 -0.128 0.000 0.698 145 G HN 1.395 nan 8.290 nan 0.000 0.521 146 F N -0.593 119.405 119.950 0.079 0.000 2.420 146 F HA 0.799 5.326 4.527 -0.000 0.000 0.352 146 F C 0.094 176.152 175.800 0.429 0.000 1.108 146 F CA -2.605 55.469 58.000 0.123 0.000 1.162 146 F CB 0.611 39.608 39.000 -0.005 0.000 1.118 146 F HN 0.008 nan 8.300 nan 0.000 0.510 147 F N 4.433 124.648 119.950 0.443 0.000 2.572 147 F HA 0.729 5.255 4.527 -0.000 0.000 0.342 147 F C -2.341 173.794 175.800 0.559 0.000 1.064 147 F CA -2.758 55.520 58.000 0.463 0.000 1.008 147 F CB 1.279 40.475 39.000 0.326 0.000 1.303 147 F HN 0.378 nan 8.300 nan 0.000 0.492 148 P HA -0.277 nan 4.420 nan 0.000 0.260 148 P C -1.059 176.161 177.300 -0.133 0.000 1.088 148 P CA 0.849 63.430 63.100 -0.865 0.000 0.748 148 P CB 0.180 31.300 31.700 -0.966 0.000 0.660 149 D N 3.109 123.434 120.400 -0.126 0.000 2.671 149 D HA -0.029 4.611 4.640 -0.000 0.000 0.228 149 D C -0.116 176.358 176.300 0.290 0.000 1.102 149 D CA 0.346 54.362 54.000 0.026 0.000 1.044 149 D CB -1.039 39.535 40.800 -0.376 0.000 1.113 149 D HN 0.394 nan 8.370 nan 0.000 0.480 150 H N 1.154 120.256 119.070 0.054 0.000 2.336 150 H HA 0.316 4.872 4.556 -0.000 0.000 0.230 150 H C -0.459 174.658 175.328 -0.352 0.000 1.426 150 H CA -0.969 54.944 56.048 -0.225 0.000 1.359 150 H CB 0.590 30.157 29.762 -0.325 0.000 1.555 150 H HN 0.101 nan 8.280 nan 0.000 0.512 151 V N -1.118 118.699 119.914 -0.161 0.000 2.864 151 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 151 V C -0.217 175.776 176.094 -0.169 0.000 1.073 151 V CA -1.001 61.154 62.300 -0.243 0.000 0.956 151 V CB 2.887 34.433 31.823 -0.462 0.000 1.023 151 V HN 0.386 nan 8.190 nan 0.000 0.435 152 E N 1.762 121.874 120.200 -0.147 0.000 2.241 152 E HA 0.615 4.965 4.350 -0.000 0.000 0.263 152 E C -1.522 175.040 176.600 -0.064 0.000 0.882 152 E CA -0.430 55.937 56.400 -0.055 0.000 0.769 152 E CB 2.341 32.061 29.700 0.034 0.000 1.185 152 E HN 0.812 nan 8.360 nan 0.000 0.415 153 L N 3.068 124.268 121.223 -0.039 0.000 2.307 153 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 153 L C -0.942 175.921 176.870 -0.011 0.000 1.023 153 L CA -0.180 54.623 54.840 -0.062 0.000 0.810 153 L CB 1.096 43.118 42.059 -0.062 0.000 1.231 153 L HN 0.645 nan 8.230 nan 0.000 0.423 154 S N 1.979 117.657 115.700 -0.036 0.000 2.564 154 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 154 S C -1.593 172.981 174.600 -0.043 0.000 1.124 154 S CA -0.827 57.381 58.200 0.013 0.000 0.869 154 S CB 1.092 64.373 63.200 0.135 0.000 1.105 154 S HN 0.534 nan 8.310 nan 0.000 0.472 155 W N 0.571 121.811 121.300 -0.099 0.000 2.627 155 W HA 0.739 5.399 4.660 -0.000 0.000 0.339 155 W C -1.389 175.007 176.519 -0.205 0.000 1.058 155 W CA -0.136 57.202 57.345 -0.011 0.000 1.223 155 W CB 1.471 30.911 29.460 -0.033 0.000 1.389 155 W HN 0.702 nan 8.180 nan 0.000 0.541 156 W N 2.222 123.663 121.300 0.234 0.000 2.839 156 W HA 0.625 5.284 4.660 -0.000 0.000 0.334 156 W C -1.330 175.258 176.519 0.115 0.000 1.064 156 W CA -0.904 56.512 57.345 0.117 0.000 1.236 156 W CB 1.407 30.901 29.460 0.057 0.000 1.405 156 W HN -0.177 nan 8.180 nan 0.000 0.478 157 V N 4.726 124.769 119.914 0.216 0.000 2.407 157 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 157 V C -0.070 176.063 176.094 0.065 0.000 1.018 157 V CA -1.195 61.140 62.300 0.059 0.000 0.842 157 V CB 1.406 33.248 31.823 0.032 0.000 0.996 157 V HN 0.714 nan 8.190 nan 0.000 0.426 158 N N 4.010 122.716 118.700 0.010 0.000 2.727 158 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 158 N C 1.117 176.692 175.510 0.107 0.000 1.048 158 N CA 1.304 54.379 53.050 0.040 0.000 0.714 158 N CB -0.956 37.546 38.487 0.024 0.000 0.959 158 N HN 1.567 nan 8.380 nan 0.000 0.544 159 G N -1.330 107.586 108.800 0.193 0.000 2.160 159 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.251 159 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.251 159 G C -0.192 174.948 174.900 0.399 0.000 1.008 159 G CA 0.788 46.025 45.100 0.228 0.000 0.724 159 G HN 0.429 nan 8.290 nan 0.000 0.514 160 K N 0.193 120.833 120.400 0.400 0.000 2.443 160 K HA 0.366 4.685 4.320 -0.000 0.000 0.252 160 K C -0.122 176.428 176.600 -0.082 0.000 0.933 160 K CA -0.816 55.613 56.287 0.237 0.000 0.792 160 K CB 2.172 34.727 32.500 0.092 0.000 1.185 160 K HN 0.402 nan 8.250 nan 0.000 0.425 161 E N 1.876 121.665 120.200 -0.685 0.000 2.384 161 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 161 E C -0.931 175.333 176.600 -0.560 0.000 1.012 161 E CA -0.204 55.529 56.400 -1.112 0.000 0.901 161 E CB 1.007 29.871 29.700 -1.394 0.000 0.967 161 E HN 0.187 nan 8.360 nan 0.000 0.435 162 V N 4.622 124.227 119.914 -0.515 0.000 2.919 162 V HA 0.265 4.385 4.120 -0.000 0.000 0.316 162 V C -0.151 175.623 176.094 -0.533 0.000 1.077 162 V CA -0.274 61.816 62.300 -0.350 0.000 0.977 162 V CB 1.844 33.566 31.823 -0.168 0.000 1.039 162 V HN 0.868 nan 8.190 nan 0.000 0.441 163 H N 1.068 120.082 119.070 -0.093 0.000 2.573 163 H HA 0.194 4.750 4.556 -0.000 0.000 0.236 163 H C 1.163 176.447 175.328 -0.074 0.000 0.907 163 H CA 0.719 56.726 56.048 -0.069 0.000 1.058 163 H CB 0.437 30.162 29.762 -0.061 0.000 1.417 163 H HN 0.578 nan 8.280 nan 0.000 0.425 164 S N 0.550 116.267 115.700 0.028 0.000 2.525 164 S HA 0.271 4.740 4.470 -0.000 0.000 0.285 164 S C 1.370 175.921 174.600 -0.081 0.000 1.283 164 S CA 1.019 59.203 58.200 -0.028 0.000 1.072 164 S CB 0.025 63.198 63.200 -0.045 0.000 0.867 164 S HN 0.780 nan 8.310 nan 0.000 0.492 165 G N 2.763 111.515 108.800 -0.080 0.000 2.157 165 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 165 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 165 G C -0.001 174.799 174.900 -0.167 0.000 0.979 165 G CA 0.033 45.061 45.100 -0.120 0.000 0.650 165 G HN 1.072 nan 8.290 nan 0.000 0.529 166 V N -0.154 119.682 119.914 -0.130 0.000 2.612 166 V HA 0.775 4.895 4.120 -0.000 0.000 0.301 166 V C 0.399 176.476 176.094 -0.028 0.000 1.046 166 V CA -0.193 62.023 62.300 -0.141 0.000 0.946 166 V CB 1.892 33.658 31.823 -0.094 0.000 1.003 166 V HN 0.816 nan 8.190 nan 0.000 0.459 167 C N 3.057 122.365 119.300 0.013 0.000 2.832 167 C HA 0.651 5.111 4.460 -0.000 0.000 0.383 167 C C -0.260 174.803 174.990 0.120 0.000 1.046 167 C CA -0.148 58.906 59.018 0.059 0.000 1.242 167 C CB 0.851 28.605 27.740 0.023 0.000 1.693 167 C HN 0.979 nan 8.230 nan 0.000 0.497 168 T N 4.413 119.044 114.554 0.129 0.000 2.824 168 T HA 0.364 4.714 4.350 -0.000 0.000 0.282 168 T C -0.933 173.829 174.700 0.105 0.000 0.993 168 T CA -0.333 61.852 62.100 0.142 0.000 0.967 168 T CB 1.215 70.173 68.868 0.151 0.000 0.960 168 T HN 0.699 nan 8.240 nan 0.000 0.441 169 D N 4.989 125.451 120.400 0.103 0.000 2.662 169 D HA -0.005 4.634 4.640 -0.000 0.000 0.233 169 D C -0.955 175.399 176.300 0.090 0.000 1.129 169 D CA -1.186 52.868 54.000 0.091 0.000 0.851 169 D CB 0.694 41.554 40.800 0.100 0.000 1.152 169 D HN 0.272 nan 8.370 nan 0.000 0.507 170 P HA -0.179 nan 4.420 nan 0.000 0.216 170 P C 0.184 177.540 177.300 0.094 0.000 1.150 170 P CA 1.226 64.374 63.100 0.080 0.000 0.837 170 P CB 0.621 32.362 31.700 0.068 0.000 0.786 171 Q N -0.824 119.033 119.800 0.095 0.000 2.397 171 Q HA 0.459 4.798 4.340 -0.000 0.000 0.275 171 Q C -2.716 173.353 176.000 0.116 0.000 1.090 171 Q CA -2.245 53.622 55.803 0.105 0.000 0.809 171 Q CB 2.572 31.374 28.738 0.106 0.000 1.362 171 Q HN -0.028 nan 8.270 nan 0.000 0.431 172 P HA 0.241 nan 4.420 nan 0.000 0.281 172 P C -1.305 176.113 177.300 0.195 0.000 1.249 172 P CA -0.494 62.704 63.100 0.163 0.000 0.810 172 P CB 0.581 32.385 31.700 0.172 0.000 1.008 173 L N 0.009 121.348 121.223 0.193 0.000 2.358 173 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 173 L C 0.244 177.231 176.870 0.195 0.000 1.032 173 L CA -0.794 54.156 54.840 0.182 0.000 0.805 173 L CB 0.337 42.455 42.059 0.098 0.000 1.253 173 L HN 0.137 nan 8.230 nan 0.000 0.452 174 K N 0.319 120.776 120.400 0.095 0.000 2.172 174 K HA 0.257 4.577 4.320 -0.000 0.000 0.276 174 K C 0.114 176.660 176.600 -0.091 0.000 1.013 174 K CA -0.367 55.869 56.287 -0.084 0.000 0.913 174 K CB 1.601 34.025 32.500 -0.126 0.000 1.055 174 K HN 0.573 nan 8.250 nan 0.000 0.461 175 E N 1.495 121.607 120.200 -0.147 0.000 2.347 175 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 175 E C -0.181 176.353 176.600 -0.109 0.000 1.008 175 E CA 0.924 57.255 56.400 -0.115 0.000 0.852 175 E CB 0.230 29.848 29.700 -0.137 0.000 0.783 175 E HN 0.429 nan 8.360 nan 0.000 0.505 176 Q N 0.159 119.879 119.800 -0.133 0.000 3.300 176 Q HA 0.130 4.470 4.340 -0.000 0.000 0.271 176 Q C -2.186 173.754 176.000 -0.100 0.000 0.926 176 Q CA -1.340 54.397 55.803 -0.110 0.000 0.788 176 Q CB 1.313 29.976 28.738 -0.125 0.000 1.385 176 Q HN 0.056 nan 8.270 nan 0.000 0.424 177 P HA -0.190 nan 4.420 nan 0.000 0.225 177 P C 0.949 178.226 177.300 -0.039 0.000 1.148 177 P CA 1.086 64.160 63.100 -0.044 0.000 0.779 177 P CB 0.406 32.096 31.700 -0.017 0.000 0.780 178 A N 0.264 123.058 122.820 -0.044 0.000 1.854 178 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 178 A C 1.267 178.822 177.584 -0.048 0.000 1.192 178 A CA 0.392 52.407 52.037 -0.037 0.000 0.611 178 A CB -1.420 17.558 19.000 -0.036 0.000 0.832 178 A HN 0.256 nan 8.150 nan 0.000 0.442 179 L N 1.062 122.242 121.223 -0.071 0.000 2.499 179 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 179 L C 1.095 177.909 176.870 -0.094 0.000 1.195 179 L CA 0.799 55.587 54.840 -0.086 0.000 0.882 179 L CB -0.389 41.602 42.059 -0.114 0.000 1.133 179 L HN 0.552 nan 8.230 nan 0.000 0.483 180 N N 1.906 120.561 118.700 -0.075 0.000 2.122 180 N HA -0.290 4.449 4.740 -0.000 0.000 0.190 180 N C -0.319 175.133 175.510 -0.097 0.000 0.966 180 N CA 2.489 55.501 53.050 -0.063 0.000 0.891 180 N CB -0.009 38.447 38.487 -0.053 0.000 1.065 180 N HN 0.936 nan 8.380 nan 0.000 0.704 181 D N -0.421 119.860 120.400 -0.199 0.000 3.018 181 D HA 0.190 4.829 4.640 -0.000 0.000 0.331 181 D C -0.659 175.277 176.300 -0.606 0.000 1.334 181 D CA -0.378 53.394 54.000 -0.381 0.000 0.900 181 D CB 0.743 41.243 40.800 -0.501 0.000 1.059 181 D HN 0.177 nan 8.370 nan 0.000 0.498 182 S N 0.714 116.164 115.700 -0.418 0.000 2.558 182 S HA 0.033 4.503 4.470 -0.000 0.000 0.291 182 S C 0.742 174.962 174.600 -0.634 0.000 1.306 182 S CA -0.446 57.494 58.200 -0.433 0.000 1.056 182 S CB 0.541 63.553 63.200 -0.312 0.000 0.836 182 S HN 0.286 nan 8.310 nan 0.000 0.504 183 R N 1.665 121.878 120.500 -0.478 0.000 2.738 183 R HA 0.304 4.644 4.340 -0.000 0.000 0.275 183 R C -0.948 175.033 176.300 -0.531 0.000 1.121 183 R CA -0.104 55.753 56.100 -0.404 0.000 1.207 183 R CB 0.199 30.349 30.300 -0.251 0.000 1.141 183 R HN 0.635 nan 8.270 nan 0.000 0.571 184 Y N -1.293 118.747 120.300 -0.434 0.000 2.499 184 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 184 Y C -0.196 175.279 175.900 -0.708 0.000 0.987 184 Y CA -0.871 56.874 58.100 -0.592 0.000 1.044 184 Y CB 2.301 40.275 38.460 -0.809 0.000 1.245 184 Y HN 0.665 nan 8.280 nan 0.000 0.461 185 A N 2.595 125.359 122.820 -0.092 0.000 2.365 185 A HA 0.876 5.195 4.320 -0.000 0.000 0.318 185 A C -2.042 175.666 177.584 0.206 0.000 1.091 185 A CA -0.673 51.395 52.037 0.053 0.000 0.763 185 A CB 1.454 20.478 19.000 0.040 0.000 1.248 185 A HN 0.672 nan 8.150 nan 0.000 0.442 186 L N 1.584 122.984 121.223 0.296 0.000 2.482 186 L HA 0.709 5.049 4.340 -0.000 0.000 0.263 186 L C -0.136 176.840 176.870 0.177 0.000 0.957 186 L CA 0.162 55.154 54.840 0.254 0.000 0.836 186 L CB 2.358 44.616 42.059 0.332 0.000 1.324 186 L HN 0.910 nan 8.230 nan 0.000 0.406 187 S N 2.085 117.866 115.700 0.135 0.000 2.664 187 S HA 0.947 5.417 4.470 -0.000 0.000 0.304 187 S C -0.533 174.156 174.600 0.147 0.000 1.099 187 S CA -0.595 57.678 58.200 0.122 0.000 1.003 187 S CB 1.815 65.062 63.200 0.079 0.000 1.092 187 S HN 0.822 nan 8.310 nan 0.000 0.525 188 S N -0.183 115.641 115.700 0.206 0.000 2.550 188 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 188 S C -1.760 173.060 174.600 0.367 0.000 1.145 188 S CA -0.898 57.489 58.200 0.311 0.000 0.852 188 S CB 1.164 64.622 63.200 0.430 0.000 1.119 188 S HN 0.781 nan 8.310 nan 0.000 0.465 189 R N 1.275 121.910 120.500 0.225 0.000 2.740 189 R HA 0.768 5.108 4.340 -0.000 0.000 0.282 189 R C -1.456 174.629 176.300 -0.358 0.000 0.969 189 R CA -0.710 55.392 56.100 0.002 0.000 0.918 189 R CB 1.530 31.799 30.300 -0.052 0.000 1.175 189 R HN 0.430 nan 8.270 nan 0.000 0.464 190 L N 1.187 121.991 121.223 -0.699 0.000 2.404 190 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 190 L C -1.074 175.502 176.870 -0.490 0.000 0.980 190 L CA -0.399 53.919 54.840 -0.871 0.000 0.836 190 L CB 1.529 42.615 42.059 -1.621 0.000 1.238 190 L HN 0.586 nan 8.230 nan 0.000 0.408 191 R N 4.402 124.714 120.500 -0.313 0.000 2.295 191 R HA 0.786 5.126 4.340 -0.000 0.000 0.324 191 R C -1.016 175.201 176.300 -0.138 0.000 0.968 191 R CA -0.531 55.447 56.100 -0.204 0.000 0.837 191 R CB 1.279 31.492 30.300 -0.146 0.000 1.133 191 R HN 0.644 nan 8.270 nan 0.000 0.450 192 V N 0.868 120.739 119.914 -0.072 0.000 3.103 192 V HA 0.621 4.741 4.120 -0.000 0.000 0.318 192 V C 0.103 176.244 176.094 0.079 0.000 1.114 192 V CA -1.025 61.295 62.300 0.032 0.000 1.020 192 V CB 1.737 33.713 31.823 0.255 0.000 1.085 192 V HN 0.856 nan 8.190 nan 0.000 0.446 193 S N 1.313 117.084 115.700 0.118 0.000 2.568 193 S HA 0.434 4.903 4.470 -0.000 0.000 0.282 193 S C 1.413 176.151 174.600 0.231 0.000 1.338 193 S CA 0.140 58.425 58.200 0.142 0.000 1.045 193 S CB 0.984 64.264 63.200 0.133 0.000 0.873 193 S HN 1.979 nan 8.310 nan 0.000 0.516 194 A N 3.099 126.025 122.820 0.176 0.000 1.948 194 A HA -0.075 4.244 4.320 -0.000 0.000 0.220 194 A C 2.299 180.033 177.584 0.252 0.000 1.177 194 A CA 2.299 54.463 52.037 0.212 0.000 0.636 194 A CB -1.882 17.204 19.000 0.143 0.000 0.815 194 A HN 0.916 nan 8.150 nan 0.000 0.449 195 T N -1.178 113.502 114.554 0.211 0.000 2.674 195 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 195 T C 1.581 176.420 174.700 0.232 0.000 1.039 195 T CA 1.478 63.690 62.100 0.185 0.000 1.150 195 T CB -0.440 68.522 68.868 0.155 0.000 0.864 195 T HN 0.449 nan 8.240 nan 0.000 0.427 196 F N 0.827 120.875 119.950 0.164 0.000 2.043 196 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 196 F C 2.379 178.368 175.800 0.315 0.000 1.118 196 F CA 1.911 60.038 58.000 0.213 0.000 1.202 196 F CB -0.262 38.876 39.000 0.231 0.000 0.965 196 F HN 0.325 nan 8.300 nan 0.000 0.482 197 W N 1.159 122.635 121.300 0.293 0.000 2.325 197 W HA -0.283 4.377 4.660 -0.000 0.000 0.299 197 W C 1.894 178.477 176.519 0.107 0.000 1.215 197 W CA 1.906 59.355 57.345 0.174 0.000 1.244 197 W CB -0.598 28.894 29.460 0.054 0.000 1.140 197 W HN 0.214 nan 8.180 nan 0.000 0.523 198 Q N 0.106 119.901 119.800 -0.009 0.000 2.488 198 Q HA -0.114 4.226 4.340 -0.000 0.000 0.211 198 Q C 0.560 176.464 176.000 -0.160 0.000 0.967 198 Q CA 0.289 56.019 55.803 -0.122 0.000 0.926 198 Q CB -0.369 28.392 28.738 0.038 0.000 0.992 198 Q HN -0.004 nan 8.270 nan 0.000 0.506 199 N N 1.079 119.674 118.700 -0.174 0.000 2.399 199 N HA 0.033 4.773 4.740 -0.000 0.000 0.259 199 N C -2.149 173.260 175.510 -0.168 0.000 1.160 199 N CA -1.867 51.080 53.050 -0.170 0.000 0.946 199 N CB 1.142 39.496 38.487 -0.222 0.000 1.156 199 N HN -0.113 nan 8.380 nan 0.000 0.489 200 P HA -0.073 nan 4.420 nan 0.000 0.221 200 P C 0.807 178.118 177.300 0.018 0.000 1.145 200 P CA 0.968 64.017 63.100 -0.084 0.000 0.795 200 P CB 0.350 31.991 31.700 -0.099 0.000 0.775 201 R N -1.593 118.917 120.500 0.016 0.000 2.276 201 R HA 0.119 4.458 4.340 -0.000 0.000 0.196 201 R C 0.176 176.626 176.300 0.250 0.000 0.961 201 R CA 0.265 56.438 56.100 0.122 0.000 1.024 201 R CB -0.704 29.613 30.300 0.028 0.000 0.940 201 R HN 0.263 nan 8.270 nan 0.000 0.480 202 N N 1.962 120.685 118.700 0.037 0.000 2.430 202 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 202 N C -0.585 174.767 175.510 -0.263 0.000 1.100 202 N CA 0.296 53.197 53.050 -0.249 0.000 0.961 202 N CB 0.541 38.648 38.487 -0.634 0.000 1.075 202 N HN 0.150 nan 8.380 nan 0.000 0.478 203 H N 3.445 122.117 119.070 -0.662 0.000 2.476 203 H HA 0.294 4.850 4.556 -0.000 0.000 0.328 203 H C -1.087 173.848 175.328 -0.656 0.000 1.073 203 H CA -0.402 55.044 56.048 -1.003 0.000 1.229 203 H CB 0.396 29.290 29.762 -1.448 0.000 1.432 203 H HN 0.280 nan 8.280 nan 0.000 0.477 204 F N 4.572 124.105 119.950 -0.696 0.000 2.467 204 F HA 0.394 4.921 4.527 -0.000 0.000 0.336 204 F C 0.519 176.081 175.800 -0.397 0.000 1.123 204 F CA -0.809 57.041 58.000 -0.249 0.000 0.964 204 F CB 1.397 40.470 39.000 0.121 0.000 1.136 204 F HN 0.414 nan 8.300 nan 0.000 0.447 205 R N 2.747 123.271 120.500 0.041 0.000 2.534 205 R HA 0.677 5.016 4.340 -0.000 0.000 0.301 205 R C -1.677 174.671 176.300 0.080 0.000 0.961 205 R CA -0.511 55.606 56.100 0.028 0.000 0.871 205 R CB 1.606 31.932 30.300 0.042 0.000 1.170 205 R HN 0.861 nan 8.270 nan 0.000 0.446 206 c N 4.138 122.622 118.600 -0.193 0.000 2.273 206 c HA 0.418 4.988 4.570 -0.000 0.000 0.328 206 c C -0.474 173.444 174.090 -0.285 0.000 1.275 206 c CA -0.172 55.826 56.329 -0.551 0.000 1.704 206 c CB 0.717 42.666 42.510 -0.935 0.000 2.326 206 c HN 0.924 nan 8.230 nan 0.000 0.517 207 Q N 4.090 123.776 119.800 -0.192 0.000 2.330 207 Q HA 0.695 5.035 4.340 -0.000 0.000 0.269 207 Q C -1.613 174.321 176.000 -0.109 0.000 1.022 207 Q CA -0.434 55.307 55.803 -0.103 0.000 0.796 207 Q CB 1.893 30.628 28.738 -0.005 0.000 1.271 207 Q HN 0.686 nan 8.270 nan 0.000 0.450 208 V N 4.129 123.958 119.914 -0.140 0.000 2.380 208 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 208 V C -0.740 175.251 176.094 -0.171 0.000 1.015 208 V CA -0.689 61.515 62.300 -0.161 0.000 0.834 208 V CB 1.630 33.334 31.823 -0.197 0.000 1.009 208 V HN 0.744 nan 8.190 nan 0.000 0.428 209 Q N 4.145 123.835 119.800 -0.184 0.000 2.314 209 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 209 Q C -1.149 174.613 176.000 -0.397 0.000 0.975 209 Q CA -0.113 55.514 55.803 -0.294 0.000 0.933 209 Q CB 0.935 29.477 28.738 -0.326 0.000 1.195 209 Q HN 0.586 nan 8.270 nan 0.000 0.426 210 F N 4.619 124.248 119.950 -0.535 0.000 2.404 210 F HA 0.421 4.948 4.527 -0.000 0.000 0.339 210 F C -1.476 173.965 175.800 -0.599 0.000 1.105 210 F CA -0.765 56.949 58.000 -0.476 0.000 1.087 210 F CB 0.676 39.505 39.000 -0.286 0.000 1.143 210 F HN 0.532 nan 8.300 nan 0.000 0.491 211 Y N 4.884 124.608 120.300 -0.959 0.000 2.342 211 Y HA 0.585 5.135 4.550 -0.000 0.000 0.338 211 Y C 0.625 175.887 175.900 -1.062 0.000 0.965 211 Y CA -0.102 57.516 58.100 -0.804 0.000 1.159 211 Y CB 1.315 39.333 38.460 -0.737 0.000 1.157 211 Y HN 0.775 nan 8.280 nan 0.000 0.486 212 G N 2.223 110.685 108.800 -0.563 0.000 3.253 212 G HA2 0.514 4.474 3.960 -0.000 0.000 0.175 212 G HA3 0.514 4.474 3.960 -0.000 0.000 0.175 212 G C -1.083 173.754 174.900 -0.105 0.000 1.098 212 G CA -1.048 43.828 45.100 -0.374 0.000 0.790 212 G HN 0.413 nan 8.290 nan 0.000 0.648 213 L N 1.708 122.896 121.223 -0.058 0.000 2.417 213 L HA 0.394 4.733 4.340 -0.000 0.000 0.268 213 L C 0.981 177.835 176.870 -0.027 0.000 1.158 213 L CA -0.521 54.298 54.840 -0.034 0.000 0.819 213 L CB 1.360 43.379 42.059 -0.066 0.000 1.112 213 L HN 0.578 nan 8.230 nan 0.000 0.458 214 S N 0.049 115.751 115.700 0.003 0.000 2.632 214 S HA 0.113 4.583 4.470 -0.000 0.000 0.271 214 S C 0.776 175.380 174.600 0.007 0.000 1.260 214 S CA -0.765 57.441 58.200 0.010 0.000 1.010 214 S CB 1.440 64.654 63.200 0.023 0.000 0.965 214 S HN 0.745 nan 8.310 nan 0.000 0.534 215 E N 0.727 120.931 120.200 0.007 0.000 2.273 215 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 215 E C 0.371 176.983 176.600 0.020 0.000 1.002 215 E CA 0.961 57.366 56.400 0.008 0.000 0.828 215 E CB -0.150 29.555 29.700 0.008 0.000 0.747 215 E HN 0.611 nan 8.360 nan 0.000 0.491 216 N N 0.942 119.657 118.700 0.025 0.000 2.322 216 N HA 0.028 4.768 4.740 -0.000 0.000 0.216 216 N C -1.270 174.267 175.510 0.044 0.000 1.144 216 N CA 0.225 53.293 53.050 0.031 0.000 0.830 216 N CB 0.510 39.013 38.487 0.025 0.000 1.034 216 N HN 0.024 nan 8.380 nan 0.000 0.484 217 D N 0.704 121.139 120.400 0.057 0.000 2.425 217 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 217 D C -0.298 176.082 176.300 0.135 0.000 1.080 217 D CA -0.284 53.768 54.000 0.088 0.000 0.836 217 D CB 1.176 42.028 40.800 0.088 0.000 1.125 217 D HN 0.100 nan 8.370 nan 0.000 0.525 218 E N 1.948 122.223 120.200 0.125 0.000 2.529 218 E HA -0.052 4.297 4.350 -0.000 0.000 0.259 218 E C -0.450 176.300 176.600 0.250 0.000 0.966 218 E CA 0.531 57.014 56.400 0.138 0.000 0.937 218 E CB 1.250 30.996 29.700 0.076 0.000 0.923 218 E HN 0.396 nan 8.360 nan 0.000 0.468 219 W N 3.148 124.448 121.300 0.001 0.000 2.900 219 W HA 0.185 4.845 4.660 -0.000 0.000 0.336 219 W C -0.694 175.823 176.519 -0.004 0.000 1.064 219 W CA -0.424 56.919 57.345 -0.003 0.000 1.237 219 W CB 1.992 31.450 29.460 -0.003 0.000 1.391 219 W HN 0.384 nan 8.180 nan 0.000 0.468 220 T N 2.966 117.054 114.554 -0.777 0.000 2.975 220 T HA 0.039 4.388 4.350 -0.000 0.000 0.261 220 T C 0.099 174.486 174.700 -0.522 0.000 0.984 220 T CA 0.239 62.049 62.100 -0.482 0.000 0.911 220 T CB 0.551 69.233 68.868 -0.310 0.000 1.127 220 T HN 0.214 nan 8.240 nan 0.000 0.514 221 Q N 1.376 120.642 119.800 -0.890 0.000 2.256 221 Q HA 0.315 4.655 4.340 -0.000 0.000 0.232 221 Q C 0.717 176.667 176.000 -0.083 0.000 0.965 221 Q CA -0.223 55.325 55.803 -0.426 0.000 0.908 221 Q CB 0.574 29.058 28.738 -0.424 0.000 1.209 221 Q HN -0.015 nan 8.270 nan 0.000 0.489 222 D N 0.316 120.717 120.400 0.003 0.000 2.117 222 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 222 D C 0.203 176.595 176.300 0.154 0.000 0.982 222 D CA 0.944 54.986 54.000 0.070 0.000 0.828 222 D CB -0.153 40.675 40.800 0.046 0.000 0.967 222 D HN 0.500 nan 8.370 nan 0.000 0.464 223 R N 0.963 121.583 120.500 0.200 0.000 2.784 223 R HA 0.375 4.715 4.340 -0.000 0.000 0.266 223 R C 0.084 176.563 176.300 0.298 0.000 1.044 223 R CA -0.411 55.825 56.100 0.228 0.000 1.151 223 R CB 0.396 30.840 30.300 0.239 0.000 1.037 223 R HN -0.079 nan 8.270 nan 0.000 0.478 224 A N 2.195 125.104 122.820 0.148 0.000 2.531 224 A HA 0.013 4.333 4.320 -0.000 0.000 0.236 224 A C 0.125 177.608 177.584 -0.168 0.000 1.062 224 A CA -0.136 51.924 52.037 0.038 0.000 0.760 224 A CB 0.115 19.108 19.000 -0.011 0.000 0.995 224 A HN 0.784 nan 8.150 nan 0.000 0.501 225 K N 3.779 123.917 120.400 -0.436 0.000 2.436 225 K HA 0.104 4.423 4.320 -0.000 0.000 0.282 225 K C -1.977 174.220 176.600 -0.672 0.000 1.044 225 K CA -1.231 54.365 56.287 -1.151 0.000 1.028 225 K CB 0.428 32.414 32.500 -0.857 0.000 0.919 225 K HN 0.429 nan 8.250 nan 0.000 0.474 226 P HA -0.038 nan 4.420 nan 0.000 0.237 226 P C 0.196 177.438 177.300 -0.097 0.000 1.701 226 P CA -0.169 62.767 63.100 -0.272 0.000 0.955 226 P CB -0.518 31.046 31.700 -0.225 0.000 1.937 227 V N -1.004 118.830 119.914 -0.132 0.000 3.287 227 V HA 0.173 4.293 4.120 -0.000 0.000 0.306 227 V C 0.648 176.749 176.094 0.012 0.000 1.103 227 V CA -0.110 62.148 62.300 -0.070 0.000 1.159 227 V CB -0.677 31.095 31.823 -0.085 0.000 1.036 227 V HN 0.141 nan 8.190 nan 0.000 0.487 228 T N 4.680 119.200 114.554 -0.056 0.000 2.905 228 T HA 0.353 4.702 4.350 -0.000 0.000 0.299 228 T C -0.002 174.648 174.700 -0.084 0.000 1.024 228 T CA 0.665 62.692 62.100 -0.122 0.000 1.151 228 T CB -0.399 68.404 68.868 -0.108 0.000 0.987 228 T HN 1.082 nan 8.240 nan 0.000 0.535 229 Q N 1.950 121.695 119.800 -0.091 0.000 2.647 229 Q HA 0.516 4.856 4.340 -0.000 0.000 0.283 229 Q C -1.728 174.201 176.000 -0.118 0.000 0.943 229 Q CA -1.002 54.752 55.803 -0.082 0.000 0.813 229 Q CB 1.084 29.805 28.738 -0.029 0.000 1.477 229 Q HN 0.494 nan 8.270 nan 0.000 0.393 230 I N 1.721 122.215 120.570 -0.126 0.000 2.359 230 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 230 I C -0.670 175.376 176.117 -0.118 0.000 0.987 230 I CA -1.126 60.092 61.300 -0.137 0.000 1.225 230 I CB 1.768 39.681 38.000 -0.145 0.000 1.366 230 I HN 0.390 nan 8.210 nan 0.000 0.466 231 V N 5.011 124.851 119.914 -0.124 0.000 2.680 231 V HA 0.595 4.715 4.120 -0.000 0.000 0.309 231 V C -0.230 175.792 176.094 -0.120 0.000 1.052 231 V CA -0.382 61.851 62.300 -0.113 0.000 0.908 231 V CB 1.921 33.675 31.823 -0.115 0.000 1.001 231 V HN 0.825 nan 8.190 nan 0.000 0.431 232 S N 1.549 117.186 115.700 -0.105 0.000 2.618 232 S HA 0.954 5.424 4.470 -0.000 0.000 0.277 232 S C -0.630 173.917 174.600 -0.089 0.000 1.138 232 S CA -0.475 57.658 58.200 -0.112 0.000 0.844 232 S CB 2.138 65.268 63.200 -0.117 0.000 1.127 232 S HN 1.272 nan 8.310 nan 0.000 0.474 233 A N 1.399 124.160 122.820 -0.099 0.000 2.515 233 A HA 0.826 5.145 4.320 -0.000 0.000 0.298 233 A C -1.172 176.376 177.584 -0.060 0.000 1.059 233 A CA -0.788 51.205 52.037 -0.072 0.000 0.698 233 A CB 1.434 20.382 19.000 -0.086 0.000 1.289 233 A HN 0.860 nan 8.150 nan 0.000 0.404 234 E N 0.556 120.742 120.200 -0.023 0.000 2.367 234 E HA 0.816 5.165 4.350 -0.000 0.000 0.273 234 E C -0.843 175.768 176.600 0.019 0.000 0.903 234 E CA -0.973 55.400 56.400 -0.045 0.000 0.764 234 E CB 2.294 31.977 29.700 -0.029 0.000 1.252 234 E HN 1.400 nan 8.360 nan 0.000 0.446 235 A N 1.776 124.605 122.820 0.015 0.000 2.520 235 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 235 A C -2.053 175.614 177.584 0.137 0.000 1.051 235 A CA -0.880 51.260 52.037 0.172 0.000 0.690 235 A CB 0.709 19.891 19.000 0.303 0.000 1.281 235 A HN 0.594 nan 8.150 nan 0.000 0.402 236 W N 1.479 122.877 121.300 0.164 0.000 2.376 236 W HA 0.528 5.188 4.660 -0.000 0.000 0.322 236 W C 1.043 177.438 176.519 -0.207 0.000 1.160 236 W CA 0.581 57.976 57.345 0.083 0.000 1.218 236 W CB 1.301 30.782 29.460 0.035 0.000 1.205 236 W HN 1.040 nan 8.180 nan 0.000 0.559 237 G N 2.279 110.949 108.800 -0.216 0.000 2.630 237 G HA2 0.421 4.381 3.960 -0.000 0.000 0.236 237 G HA3 0.421 4.381 3.960 -0.000 0.000 0.236 237 G C -0.459 174.053 174.900 -0.647 0.000 1.248 237 G CA -0.619 43.777 45.100 -1.173 0.000 0.844 237 G HN 0.526 nan 8.290 nan 0.000 0.588 238 R N 0.240 120.292 120.500 -0.746 0.000 2.807 238 R HA 0.572 4.912 4.340 -0.000 0.000 0.276 238 R C 0.900 177.080 176.300 -0.200 0.000 0.979 238 R CA -0.322 55.613 56.100 -0.276 0.000 0.928 238 R CB 1.987 32.238 30.300 -0.081 0.000 1.191 238 R HN 0.485 nan 8.270 nan 0.000 0.471 239 A N 1.597 124.357 122.820 -0.101 0.000 1.843 239 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 239 A C 0.291 177.873 177.584 -0.004 0.000 1.202 239 A CA 1.181 53.186 52.037 -0.054 0.000 0.607 239 A CB -0.731 18.242 19.000 -0.045 0.000 0.847 239 A HN 0.870 nan 8.150 nan 0.000 0.445 240 D N 0.000 120.405 120.400 0.008 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 54.020 54.000 0.034 0.000 0.868 240 D CB 0.000 40.820 40.800 0.033 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683