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 1ow0_1_D DATA FIRST_RESID 6 DATA SEQUENCE PMPFISAKSS PVIPLDGSVK IQcQAIREAY LTQLMIIKNS TYREIGRRLK DATA SEQUENCE FWNETDPEFV IDHMDANKAG RYQcQYRIGH YRFRYSDTLE LVVTGLYGKP DATA SEQUENCE FLSADRGLVL MPGENISLTc SSAHIPFDRF SLAKEGELSL PQHQSGEHPA DATA SEQUENCE NFSLGPVDLN VSGIYRcYGW YNRSPYLWSF PSNALELVVT 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.326 177.300 0.044 0.000 1.155 6 P CA 0.000 63.122 63.100 0.036 0.000 0.800 6 P CB 0.000 31.721 31.700 0.035 0.000 0.726 7 M N -0.499 119.129 119.600 0.047 0.000 2.660 7 M HA 0.690 5.170 4.480 0.000 0.000 0.281 7 M C -3.440 172.890 176.300 0.049 0.000 1.131 7 M CA -1.088 54.244 55.300 0.054 0.000 0.858 7 M CB 0.353 33.004 32.600 0.085 0.000 1.732 7 M HN -0.033 nan 8.290 nan 0.000 0.516 8 P HA 0.718 nan 4.420 nan 0.000 0.278 8 P C -0.633 176.707 177.300 0.065 0.000 1.238 8 P CA -0.370 62.705 63.100 -0.040 0.000 0.794 8 P CB 0.214 31.799 31.700 -0.192 0.000 0.955 9 F N 1.516 121.494 119.950 0.048 0.000 2.375 9 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 9 F C 0.058 175.896 175.800 0.063 0.000 1.176 9 F CA -1.093 56.936 58.000 0.048 0.000 1.142 9 F CB 0.362 39.377 39.000 0.024 0.000 1.275 9 F HN 0.220 nan 8.300 nan 0.000 0.544 10 I N 2.143 122.991 120.570 0.463 0.000 2.787 10 I HA 0.404 4.574 4.170 0.000 0.000 0.275 10 I C -0.189 176.087 176.117 0.264 0.000 1.371 10 I CA 0.007 61.473 61.300 0.276 0.000 0.949 10 I CB 0.062 38.136 38.000 0.124 0.000 1.407 10 I HN 1.060 nan 8.210 nan 0.000 0.557 11 S N 4.012 119.941 115.700 0.381 0.000 2.614 11 S HA 0.789 5.259 4.470 0.000 0.000 0.265 11 S C 0.259 174.897 174.600 0.063 0.000 1.303 11 S CA -0.039 58.241 58.200 0.134 0.000 1.000 11 S CB 0.829 64.048 63.200 0.032 0.000 0.935 11 S HN 0.732 nan 8.310 nan 0.000 0.551 12 A N 1.020 123.836 122.820 -0.006 0.000 2.304 12 A HA 0.566 4.886 4.320 0.000 0.000 0.314 12 A C 0.654 178.217 177.584 -0.035 0.000 1.187 12 A CA -0.651 51.361 52.037 -0.042 0.000 0.810 12 A CB 0.523 19.474 19.000 -0.082 0.000 1.183 12 A HN 0.780 nan 8.150 nan 0.000 0.487 13 K N 0.898 121.284 120.400 -0.024 0.000 2.439 13 K HA -0.009 4.311 4.320 0.000 0.000 0.197 13 K C 0.956 177.535 176.600 -0.035 0.000 1.041 13 K CA 1.183 57.456 56.287 -0.023 0.000 0.970 13 K CB 0.129 32.622 32.500 -0.011 0.000 0.773 13 K HN 0.625 nan 8.250 nan 0.000 0.479 14 S N -0.471 115.202 115.700 -0.046 0.000 2.810 14 S HA 0.213 4.683 4.470 0.000 0.000 0.315 14 S C -0.667 173.893 174.600 -0.067 0.000 1.138 14 S CA -0.816 57.353 58.200 -0.050 0.000 0.889 14 S CB 1.683 64.855 63.200 -0.047 0.000 1.236 14 S HN 0.052 nan 8.310 nan 0.000 0.548 15 S N 1.190 116.850 115.700 -0.067 0.000 2.537 15 S HA 0.299 4.769 4.470 0.000 0.000 0.286 15 S C -1.905 172.624 174.600 -0.118 0.000 1.299 15 S CA -0.855 57.295 58.200 -0.083 0.000 1.067 15 S CB 0.426 63.584 63.200 -0.071 0.000 0.864 15 S HN 0.535 nan 8.310 nan 0.000 0.494 16 P HA 0.036 nan 4.420 nan 0.000 0.229 16 P C -0.208 176.938 177.300 -0.257 0.000 1.160 16 P CA 0.349 63.340 63.100 -0.182 0.000 0.777 16 P CB -0.103 31.505 31.700 -0.153 0.000 0.814 17 V N -1.119 118.639 119.914 -0.260 0.000 2.320 17 V HA 0.399 4.519 4.120 0.000 0.000 0.265 17 V C -0.132 175.827 176.094 -0.224 0.000 1.048 17 V CA -0.797 61.288 62.300 -0.358 0.000 0.865 17 V CB -0.257 31.331 31.823 -0.391 0.000 1.043 17 V HN -0.112 nan 8.190 nan 0.000 0.474 18 I N 4.742 125.178 120.570 -0.223 0.000 2.530 18 I HA 0.613 4.783 4.170 0.000 0.000 0.297 18 I C -2.615 173.425 176.117 -0.130 0.000 1.011 18 I CA -2.613 58.600 61.300 -0.144 0.000 1.107 18 I CB 2.588 40.510 38.000 -0.129 0.000 1.285 18 I HN 0.321 nan 8.210 nan 0.000 0.436 19 P HA 0.270 nan 4.420 nan 0.000 0.287 19 P C -0.227 177.009 177.300 -0.107 0.000 1.294 19 P CA -0.428 62.604 63.100 -0.113 0.000 0.776 19 P CB 0.794 32.444 31.700 -0.082 0.000 0.889 20 L N 3.120 124.272 121.223 -0.118 0.000 3.184 20 L HA -0.232 4.108 4.340 0.000 0.000 0.355 20 L C 1.029 177.856 176.870 -0.072 0.000 1.167 20 L CA 0.967 55.758 54.840 -0.082 0.000 0.816 20 L CB -0.734 41.281 42.059 -0.073 0.000 1.165 20 L HN 0.610 nan 8.230 nan 0.000 0.603 21 D N 1.744 122.107 120.400 -0.062 0.000 2.775 21 D HA -0.118 4.522 4.640 0.000 0.000 0.235 21 D C 0.314 176.529 176.300 -0.142 0.000 1.120 21 D CA 1.140 55.075 54.000 -0.107 0.000 0.708 21 D CB -0.732 39.992 40.800 -0.126 0.000 1.084 21 D HN 0.803 nan 8.370 nan 0.000 0.434 22 G N -1.117 107.629 108.800 -0.090 0.000 2.857 22 G HA2 0.815 4.775 3.960 0.000 0.000 0.217 22 G HA3 0.815 4.775 3.960 0.000 0.000 0.217 22 G C -0.401 174.467 174.900 -0.053 0.000 1.357 22 G CA 0.325 45.377 45.100 -0.081 0.000 1.033 22 G HN 0.978 nan 8.290 nan 0.000 0.571 23 S N -2.429 113.244 115.700 -0.045 0.000 2.587 23 S HA 0.721 5.191 4.470 0.000 0.000 0.269 23 S C -1.108 173.465 174.600 -0.044 0.000 1.154 23 S CA -0.091 58.094 58.200 -0.025 0.000 0.824 23 S CB 1.474 64.675 63.200 0.002 0.000 1.118 23 S HN 2.049 nan 8.310 nan 0.000 0.462 24 V N -3.636 116.251 119.914 -0.045 0.000 3.077 24 V HA 0.977 5.097 4.120 0.000 0.000 0.299 24 V C -0.701 175.365 176.094 -0.046 0.000 1.276 24 V CA -0.545 61.717 62.300 -0.063 0.000 0.993 24 V CB 0.889 32.644 31.823 -0.113 0.000 1.076 24 V HN 1.523 nan 8.190 nan 0.000 0.434 25 K N 3.198 123.578 120.400 -0.034 0.000 2.334 25 K HA 0.812 5.132 4.320 0.000 0.000 0.265 25 K C -0.613 175.981 176.600 -0.009 0.000 1.039 25 K CA -0.439 55.845 56.287 -0.006 0.000 0.920 25 K CB 0.924 33.424 32.500 0.001 0.000 1.160 25 K HN 0.820 nan 8.250 nan 0.000 0.451 26 I N 1.594 122.163 120.570 -0.001 0.000 2.519 26 I HA 0.188 4.358 4.170 0.000 0.000 0.287 26 I C 0.603 176.777 176.117 0.096 0.000 1.047 26 I CA -0.330 60.965 61.300 -0.008 0.000 1.381 26 I CB 1.747 39.688 38.000 -0.097 0.000 1.417 26 I HN 0.723 nan 8.210 nan 0.000 0.540 27 Q N 5.451 125.305 119.800 0.090 0.000 2.303 27 Q HA 0.352 4.693 4.340 0.000 0.000 0.267 27 Q C -1.590 174.450 176.000 0.067 0.000 1.011 27 Q CA -0.608 55.253 55.803 0.096 0.000 0.740 27 Q CB 1.700 30.496 28.738 0.096 0.000 1.250 27 Q HN 0.711 nan 8.270 nan 0.000 0.458 28 c N 2.913 121.517 118.600 0.006 0.000 2.452 28 c HA 0.217 4.787 4.570 0.000 0.000 0.379 28 c C 0.395 174.322 174.090 -0.272 0.000 1.275 28 c CA -0.357 55.914 56.329 -0.096 0.000 2.056 28 c CB 0.972 43.432 42.510 -0.082 0.000 2.506 28 c HN 0.771 nan 8.230 nan 0.000 0.560 29 Q N 2.151 121.642 119.800 -0.514 0.000 2.289 29 Q HA 0.406 4.746 4.340 0.000 0.000 0.273 29 Q C 0.397 176.245 176.000 -0.254 0.000 1.029 29 Q CA -0.222 55.145 55.803 -0.727 0.000 0.896 29 Q CB 0.698 28.772 28.738 -1.108 0.000 1.182 29 Q HN 0.908 nan 8.270 nan 0.000 0.385 30 A N 4.421 127.104 122.820 -0.229 0.000 2.482 30 A HA 0.193 4.513 4.320 0.000 0.000 0.249 30 A C 0.122 177.658 177.584 -0.080 0.000 1.114 30 A CA 0.333 52.324 52.037 -0.077 0.000 0.797 30 A CB 0.233 19.234 19.000 0.001 0.000 1.067 30 A HN 0.905 nan 8.150 nan 0.000 0.514 31 I N -0.629 119.949 120.570 0.014 0.000 2.662 31 I HA 0.378 4.548 4.170 0.000 0.000 0.258 31 I C 1.241 177.396 176.117 0.064 0.000 1.489 31 I CA 0.310 61.567 61.300 -0.073 0.000 0.931 31 I CB 0.058 37.848 38.000 -0.350 0.000 1.436 31 I HN 0.961 nan 8.210 nan 0.000 0.512 32 R N 3.174 123.743 120.500 0.116 0.000 2.234 32 R HA -0.279 4.061 4.340 0.000 0.000 0.262 32 R C 1.351 177.806 176.300 0.259 0.000 1.150 32 R CA 2.663 58.878 56.100 0.192 0.000 0.981 32 R CB -1.998 28.377 30.300 0.124 0.000 0.899 32 R HN 0.841 nan 8.270 nan 0.000 0.458 33 E N 0.257 120.551 120.200 0.157 0.000 2.335 33 E HA 0.583 4.934 4.350 0.000 0.000 0.191 33 E C 0.549 177.263 176.600 0.191 0.000 1.150 33 E CA 0.478 56.986 56.400 0.180 0.000 1.001 33 E CB -0.873 28.877 29.700 0.083 0.000 1.127 33 E HN 1.334 nan 8.360 nan 0.000 0.462 34 A N -0.491 122.419 122.820 0.150 0.000 2.414 34 A HA 0.630 4.950 4.320 0.000 0.000 0.306 34 A C 0.287 177.534 177.584 -0.561 0.000 1.054 34 A CA -0.244 51.755 52.037 -0.064 0.000 0.724 34 A CB 0.797 19.776 19.000 -0.035 0.000 1.267 34 A HN 0.688 nan 8.150 nan 0.000 0.418 35 Y N 0.920 120.785 120.300 -0.724 0.000 2.509 35 Y HA 0.636 5.186 4.550 0.000 0.000 0.270 35 Y C -0.026 175.586 175.900 -0.479 0.000 1.103 35 Y CA -0.311 57.193 58.100 -0.994 0.000 1.278 35 Y CB 0.381 38.470 38.460 -0.618 0.000 1.087 35 Y HN 0.360 nan 8.280 nan 0.000 0.542 36 L N 1.789 122.476 121.223 -0.894 0.000 2.406 36 L HA 0.532 4.872 4.340 0.000 0.000 0.272 36 L C -1.171 175.485 176.870 -0.356 0.000 0.980 36 L CA -0.561 53.889 54.840 -0.650 0.000 0.831 36 L CB 2.084 43.565 42.059 -0.964 0.000 1.253 36 L HN 0.088 nan 8.230 nan 0.000 0.406 37 T N 4.300 118.758 114.554 -0.159 0.000 2.756 37 T HA 0.513 4.863 4.350 0.000 0.000 0.290 37 T C -0.517 174.125 174.700 -0.097 0.000 0.985 37 T CA -0.334 61.659 62.100 -0.179 0.000 0.955 37 T CB 0.812 69.681 68.868 0.003 0.000 0.930 37 T HN 0.541 nan 8.240 nan 0.000 0.451 38 Q N 2.251 121.889 119.800 -0.270 0.000 2.327 38 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 38 Q C -1.065 174.719 176.000 -0.359 0.000 1.022 38 Q CA -0.989 54.701 55.803 -0.189 0.000 0.773 38 Q CB 2.140 30.755 28.738 -0.204 0.000 1.251 38 Q HN 0.443 nan 8.270 nan 0.000 0.457 39 L N 4.022 124.921 121.223 -0.539 0.000 2.278 39 L HA 0.298 4.638 4.340 0.000 0.000 0.287 39 L C -0.769 175.891 176.870 -0.349 0.000 1.072 39 L CA 0.400 54.797 54.840 -0.738 0.000 0.819 39 L CB 0.259 41.395 42.059 -1.537 0.000 1.176 39 L HN 0.632 nan 8.230 nan 0.000 0.435 40 M N 5.436 124.907 119.600 -0.215 0.000 2.634 40 M HA 0.517 4.997 4.480 0.000 0.000 0.251 40 M C -0.487 175.671 176.300 -0.237 0.000 1.092 40 M CA -0.639 54.594 55.300 -0.112 0.000 1.015 40 M CB 1.069 33.755 32.600 0.143 0.000 1.427 40 M HN 0.619 nan 8.290 nan 0.000 0.580 41 I N 0.971 121.393 120.570 -0.246 0.000 2.690 41 I HA 0.316 4.486 4.170 0.000 0.000 0.286 41 I C -1.579 174.351 176.117 -0.313 0.000 1.313 41 I CA -0.564 60.437 61.300 -0.498 0.000 1.070 41 I CB 1.227 38.730 38.000 -0.830 0.000 1.323 41 I HN 0.465 nan 8.210 nan 0.000 0.432 42 I N 7.082 127.468 120.570 -0.306 0.000 2.945 42 I HA 0.615 4.785 4.170 0.000 0.000 0.292 42 I C 0.444 176.405 176.117 -0.259 0.000 1.093 42 I CA 0.602 61.715 61.300 -0.312 0.000 1.336 42 I CB 0.841 38.650 38.000 -0.319 0.000 1.435 42 I HN 0.663 nan 8.210 nan 0.000 0.593 43 K N 2.437 122.710 120.400 -0.213 0.000 2.554 43 K HA 0.350 4.670 4.320 0.000 0.000 0.292 43 K C -0.092 176.435 176.600 -0.121 0.000 1.117 43 K CA -0.131 56.061 56.287 -0.159 0.000 1.080 43 K CB -0.962 31.443 32.500 -0.159 0.000 1.401 43 K HN 0.732 nan 8.250 nan 0.000 0.437 44 N N 0.700 119.345 118.700 -0.092 0.000 2.882 44 N HA -0.132 4.608 4.740 0.000 0.000 0.249 44 N C 0.615 176.076 175.510 -0.081 0.000 1.079 44 N CA 1.764 54.773 53.050 -0.069 0.000 0.800 44 N CB -1.314 37.137 38.487 -0.060 0.000 1.124 44 N HN 2.514 nan 8.380 nan 0.000 0.557 45 S N -1.396 114.237 115.700 -0.112 0.000 3.748 45 S HA -0.167 4.303 4.470 0.000 0.000 0.329 45 S C 0.332 174.833 174.600 -0.165 0.000 1.104 45 S CA 2.026 60.145 58.200 -0.136 0.000 0.954 45 S CB -1.864 61.284 63.200 -0.088 0.000 0.910 45 S HN 1.020 nan 8.310 nan 0.000 0.494 46 T N -1.252 113.187 114.554 -0.192 0.000 2.896 46 T HA 0.719 5.069 4.350 0.000 0.000 0.297 46 T C -0.452 174.122 174.700 -0.211 0.000 1.108 46 T CA -0.487 61.519 62.100 -0.156 0.000 1.004 46 T CB 1.020 69.846 68.868 -0.069 0.000 1.159 46 T HN 0.539 nan 8.240 nan 0.000 0.499 47 Y N 0.599 120.858 120.300 -0.068 0.000 2.374 47 Y HA 0.728 5.278 4.550 0.000 0.000 0.322 47 Y C 1.205 177.050 175.900 -0.091 0.000 1.275 47 Y CA -0.095 57.959 58.100 -0.076 0.000 1.307 47 Y CB 1.088 39.523 38.460 -0.041 0.000 1.282 47 Y HN 0.981 nan 8.280 nan 0.000 0.509 48 R N 1.741 122.294 120.500 0.089 0.000 3.090 48 R HA 0.227 4.567 4.340 0.000 0.000 0.279 48 R C -0.912 175.356 176.300 -0.054 0.000 1.462 48 R CA -0.754 55.338 56.100 -0.013 0.000 1.044 48 R CB -0.127 30.134 30.300 -0.066 0.000 1.365 48 R HN 0.790 nan 8.270 nan 0.000 0.399 49 E N 1.964 122.138 120.200 -0.044 0.000 2.529 49 E HA 0.096 4.446 4.350 0.000 0.000 0.259 49 E C 0.817 177.377 176.600 -0.066 0.000 0.966 49 E CA 1.103 57.462 56.400 -0.067 0.000 0.937 49 E CB 0.410 30.081 29.700 -0.049 0.000 0.923 49 E HN 0.757 nan 8.360 nan 0.000 0.468 50 I N 0.938 121.462 120.570 -0.076 0.000 4.779 50 I HA 0.448 4.618 4.170 0.000 0.000 0.339 50 I C 0.376 176.514 176.117 0.036 0.000 1.293 50 I CA -0.260 61.016 61.300 -0.040 0.000 1.324 50 I CB 1.011 38.963 38.000 -0.081 0.000 1.424 50 I HN 0.394 nan 8.210 nan 0.000 0.489 51 G N 1.380 110.211 108.800 0.052 0.000 2.694 51 G HA2 0.774 4.734 3.960 0.000 0.000 0.290 51 G HA3 0.774 4.734 3.960 0.000 0.000 0.290 51 G C -1.688 173.425 174.900 0.356 0.000 1.386 51 G CA -0.919 44.368 45.100 0.310 0.000 0.872 51 G HN 0.305 nan 8.290 nan 0.000 0.475 52 R N -0.096 120.691 120.500 0.478 0.000 2.736 52 R HA 0.423 4.763 4.340 0.000 0.000 0.250 52 R C -1.725 174.627 176.300 0.087 0.000 1.098 52 R CA -0.806 55.442 56.100 0.247 0.000 0.978 52 R CB 1.384 31.737 30.300 0.088 0.000 1.263 52 R HN 0.471 nan 8.270 nan 0.000 0.460 53 R N 4.007 124.546 120.500 0.065 0.000 2.521 53 R HA 0.271 4.612 4.340 0.000 0.000 0.295 53 R C -1.207 175.101 176.300 0.014 0.000 1.183 53 R CA -0.934 55.198 56.100 0.053 0.000 0.957 53 R CB 1.218 31.621 30.300 0.171 0.000 1.171 53 R HN 0.488 nan 8.270 nan 0.000 0.494 54 L N 4.591 125.787 121.223 -0.045 0.000 2.312 54 L HA 0.340 4.680 4.340 0.000 0.000 0.287 54 L C -0.269 176.510 176.870 -0.152 0.000 1.091 54 L CA 0.481 55.268 54.840 -0.087 0.000 0.846 54 L CB -0.150 41.891 42.059 -0.030 0.000 1.219 54 L HN 0.693 nan 8.230 nan 0.000 0.439 55 K N 2.975 123.218 120.400 -0.262 0.000 3.255 55 K HA 0.370 4.690 4.320 0.000 0.000 0.324 55 K C -1.896 174.374 176.600 -0.550 0.000 1.085 55 K CA -0.666 55.396 56.287 -0.374 0.000 0.804 55 K CB -0.148 32.012 32.500 -0.567 0.000 1.480 55 K HN 0.054 nan 8.250 nan 0.000 0.406 56 F N 0.808 120.548 119.950 -0.350 0.000 2.467 56 F HA 0.576 5.103 4.527 0.000 0.000 0.336 56 F C -0.853 174.761 175.800 -0.310 0.000 1.123 56 F CA 0.020 57.905 58.000 -0.191 0.000 0.964 56 F CB 1.349 40.297 39.000 -0.086 0.000 1.136 56 F HN 0.344 nan 8.300 nan 0.000 0.447 57 W N 3.543 124.921 121.300 0.130 0.000 2.469 57 W HA 0.453 5.113 4.660 -0.000 0.000 0.320 57 W C 0.776 177.344 176.519 0.082 0.000 1.086 57 W CA -0.451 56.940 57.345 0.076 0.000 1.211 57 W CB 0.858 30.336 29.460 0.031 0.000 1.298 57 W HN 0.458 nan 8.180 nan 0.000 0.525 58 N N 0.286 119.151 118.700 0.275 0.000 1.983 58 N HA -0.095 4.645 4.740 0.000 0.000 0.234 58 N C 0.850 176.448 175.510 0.148 0.000 1.339 58 N CA 0.465 53.618 53.050 0.171 0.000 0.826 58 N CB 0.554 39.105 38.487 0.108 0.000 1.156 58 N HN 0.520 nan 8.380 nan 0.000 0.468 59 E N -0.218 120.087 120.200 0.175 0.000 2.079 59 E HA 0.178 4.528 4.350 0.000 0.000 0.191 59 E C 0.719 177.414 176.600 0.158 0.000 0.961 59 E CA 0.947 57.431 56.400 0.141 0.000 0.823 59 E CB -0.184 29.589 29.700 0.122 0.000 0.789 59 E HN 0.068 nan 8.360 nan 0.000 0.459 60 T N -0.342 114.357 114.554 0.242 0.000 2.619 60 T HA 0.435 4.785 4.350 0.000 0.000 0.244 60 T C -0.769 173.959 174.700 0.047 0.000 0.893 60 T CA -0.851 61.346 62.100 0.161 0.000 1.093 60 T CB 0.575 69.547 68.868 0.174 0.000 1.567 60 T HN -0.104 nan 8.240 nan 0.000 0.549 61 D N 1.257 121.536 120.400 -0.201 0.000 2.819 61 D HA 0.360 5.000 4.640 0.000 0.000 0.232 61 D C -2.861 172.890 176.300 -0.914 0.000 1.160 61 D CA -1.560 52.139 54.000 -0.502 0.000 0.858 61 D CB 2.218 42.873 40.800 -0.241 0.000 1.610 61 D HN 0.084 nan 8.370 nan 0.000 0.481 62 P HA 0.057 nan 4.420 nan 0.000 0.263 62 P C -0.551 176.426 177.300 -0.538 0.000 1.276 62 P CA 0.436 62.841 63.100 -1.158 0.000 0.986 62 P CB 0.261 31.467 31.700 -0.823 0.000 1.105 63 E N 2.596 122.518 120.200 -0.464 0.000 2.249 63 E HA 0.394 4.744 4.350 0.000 0.000 0.280 63 E C -0.391 176.041 176.600 -0.280 0.000 1.016 63 E CA -0.401 55.882 56.400 -0.196 0.000 0.830 63 E CB 0.630 30.256 29.700 -0.123 0.000 1.081 63 E HN 0.252 nan 8.360 nan 0.000 0.395 64 F N 0.747 120.650 119.950 -0.078 0.000 2.613 64 F HA 0.536 5.063 4.527 0.000 0.000 0.342 64 F C -0.191 175.589 175.800 -0.033 0.000 1.066 64 F CA -0.950 57.025 58.000 -0.042 0.000 1.002 64 F CB 1.404 40.385 39.000 -0.031 0.000 1.319 64 F HN 0.077 nan 8.300 nan 0.000 0.495 65 V N 2.765 122.792 119.914 0.189 0.000 2.532 65 V HA 0.342 4.462 4.120 0.000 0.000 0.294 65 V C -0.962 175.186 176.094 0.090 0.000 1.036 65 V CA -0.535 61.821 62.300 0.094 0.000 0.876 65 V CB 1.531 33.387 31.823 0.054 0.000 1.012 65 V HN 0.421 nan 8.190 nan 0.000 0.432 66 I N 3.753 124.357 120.570 0.058 0.000 2.365 66 I HA 0.642 4.812 4.170 0.000 0.000 0.291 66 I C 0.558 176.709 176.117 0.057 0.000 1.004 66 I CA 0.579 61.917 61.300 0.063 0.000 1.311 66 I CB 1.346 39.367 38.000 0.036 0.000 1.401 66 I HN 0.816 nan 8.210 nan 0.000 0.491 67 D N 2.656 123.112 120.400 0.092 0.000 2.477 67 D HA 0.623 5.263 4.640 0.000 0.000 0.234 67 D C -0.519 175.932 176.300 0.251 0.000 1.048 67 D CA -0.762 53.337 54.000 0.165 0.000 0.959 67 D CB 0.636 41.566 40.800 0.216 0.000 1.408 67 D HN 0.756 nan 8.370 nan 0.000 0.496 68 H N -1.294 117.773 119.070 -0.006 0.000 2.702 68 H HA -0.097 4.459 4.556 0.000 0.000 0.328 68 H C 0.245 175.566 175.328 -0.012 0.000 1.111 68 H CA 0.490 56.534 56.048 -0.007 0.000 1.109 68 H CB -1.501 28.259 29.762 -0.002 0.000 1.606 68 H HN 0.662 nan 8.280 nan 0.000 0.399 69 M N 1.718 121.342 119.600 0.040 0.000 2.303 69 M HA 0.331 4.811 4.480 0.000 0.000 0.350 69 M C 0.509 176.810 176.300 0.002 0.000 1.518 69 M CA 0.993 56.299 55.300 0.010 0.000 1.070 69 M CB -0.290 32.288 32.600 -0.036 0.000 1.910 69 M HN 0.529 nan 8.290 nan 0.000 0.458 70 D N 3.329 123.734 120.400 0.009 0.000 2.553 70 D HA 0.763 5.403 4.640 0.000 0.000 0.249 70 D C 0.793 177.086 176.300 -0.013 0.000 1.062 70 D CA -0.140 53.859 54.000 -0.000 0.000 1.085 70 D CB 0.852 41.659 40.800 0.011 0.000 1.350 70 D HN 0.876 nan 8.370 nan 0.000 0.575 71 A N -0.363 122.448 122.820 -0.015 0.000 1.908 71 A HA -0.139 4.181 4.320 0.000 0.000 0.218 71 A C 1.881 179.452 177.584 -0.021 0.000 1.181 71 A CA 2.175 54.204 52.037 -0.014 0.000 0.627 71 A CB -0.587 18.406 19.000 -0.012 0.000 0.818 71 A HN 0.605 nan 8.150 nan 0.000 0.445 72 N N -0.174 118.512 118.700 -0.024 0.000 2.244 72 N HA -0.082 4.658 4.740 0.000 0.000 0.183 72 N C 1.203 176.685 175.510 -0.048 0.000 1.016 72 N CA 1.060 54.085 53.050 -0.041 0.000 0.866 72 N CB -0.238 38.227 38.487 -0.038 0.000 0.980 72 N HN 0.523 nan 8.380 nan 0.000 0.430 73 K N 0.514 120.907 120.400 -0.013 0.000 2.589 73 K HA 0.132 4.452 4.320 0.000 0.000 0.192 73 K C 0.064 176.706 176.600 0.069 0.000 1.029 73 K CA -0.076 56.232 56.287 0.034 0.000 1.031 73 K CB 0.240 32.775 32.500 0.058 0.000 0.821 73 K HN 0.082 nan 8.250 nan 0.000 0.502 74 A N 0.548 123.359 122.820 -0.015 0.000 2.330 74 A HA 0.761 5.081 4.320 0.000 0.000 0.327 74 A C 0.316 177.756 177.584 -0.240 0.000 1.155 74 A CA -0.017 51.987 52.037 -0.054 0.000 0.803 74 A CB 1.205 20.181 19.000 -0.041 0.000 1.208 74 A HN 0.281 nan 8.150 nan 0.000 0.477 75 G N -0.479 108.072 108.800 -0.416 0.000 2.334 75 G HA2 0.559 4.519 3.960 0.000 0.000 0.249 75 G HA3 0.559 4.519 3.960 0.000 0.000 0.249 75 G C -0.409 174.197 174.900 -0.490 0.000 1.327 75 G CA 0.026 44.537 45.100 -0.982 0.000 0.979 75 G HN 1.634 nan 8.290 nan 0.000 0.471 76 R N -0.852 119.435 120.500 -0.356 0.000 2.265 76 R HA 0.755 5.095 4.340 0.000 0.000 0.319 76 R C -0.745 175.560 176.300 0.007 0.000 1.006 76 R CA -0.441 55.622 56.100 -0.061 0.000 0.880 76 R CB 0.259 30.532 30.300 -0.046 0.000 1.077 76 R HN 0.703 nan 8.270 nan 0.000 0.454 77 Y N 0.228 120.463 120.300 -0.108 0.000 2.534 77 Y HA 0.649 5.199 4.550 0.000 0.000 0.329 77 Y C 0.753 176.630 175.900 -0.037 0.000 1.154 77 Y CA -0.483 57.561 58.100 -0.093 0.000 1.192 77 Y CB 2.329 40.718 38.460 -0.119 0.000 1.275 77 Y HN 0.825 nan 8.280 nan 0.000 0.491 78 Q N -0.060 119.821 119.800 0.134 0.000 2.687 78 Q HA 0.578 4.918 4.340 0.000 0.000 0.295 78 Q C -2.181 173.830 176.000 0.018 0.000 0.920 78 Q CA -0.617 55.265 55.803 0.133 0.000 0.766 78 Q CB 1.859 30.755 28.738 0.263 0.000 1.467 78 Q HN 0.786 nan 8.270 nan 0.000 0.415 79 c N 1.867 120.463 118.600 -0.007 0.000 2.340 79 c HA 0.446 5.016 4.570 0.000 0.000 0.323 79 c C -0.831 173.074 174.090 -0.308 0.000 1.260 79 c CA -0.233 55.940 56.329 -0.259 0.000 1.464 79 c CB 1.444 43.703 42.510 -0.419 0.000 2.156 79 c HN 0.722 nan 8.230 nan 0.000 0.476 80 Q N 3.623 123.117 119.800 -0.510 0.000 2.368 80 Q HA 0.464 4.804 4.340 0.000 0.000 0.256 80 Q C -1.551 174.118 176.000 -0.552 0.000 0.980 80 Q CA -0.209 55.134 55.803 -0.766 0.000 0.887 80 Q CB 0.664 28.938 28.738 -0.772 0.000 1.221 80 Q HN 0.734 nan 8.270 nan 0.000 0.458 81 Y N 1.709 121.750 120.300 -0.433 0.000 2.453 81 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 81 Y C 0.082 175.778 175.900 -0.340 0.000 1.186 81 Y CA -0.882 57.033 58.100 -0.308 0.000 1.200 81 Y CB 1.239 39.569 38.460 -0.216 0.000 1.247 81 Y HN 0.420 nan 8.280 nan 0.000 0.482 82 R N 2.233 122.587 120.500 -0.244 0.000 2.534 82 R HA 0.623 4.964 4.340 0.000 0.000 0.301 82 R C -1.577 174.601 176.300 -0.204 0.000 0.961 82 R CA -0.756 55.099 56.100 -0.409 0.000 0.871 82 R CB 1.846 31.759 30.300 -0.646 0.000 1.170 82 R HN 0.501 nan 8.270 nan 0.000 0.446 83 I N 2.450 122.933 120.570 -0.145 0.000 2.447 83 I HA 0.306 4.476 4.170 0.000 0.000 0.287 83 I C 1.102 177.208 176.117 -0.019 0.000 1.023 83 I CA -0.010 61.278 61.300 -0.020 0.000 1.083 83 I CB 0.918 38.905 38.000 -0.021 0.000 1.245 83 I HN 0.953 nan 8.210 nan 0.000 0.434 84 G N 6.657 115.459 108.800 0.003 0.000 2.565 84 G HA2 -0.292 3.668 3.960 0.000 0.000 0.295 84 G HA3 -0.292 3.668 3.960 0.000 0.000 0.295 84 G C 0.657 175.382 174.900 -0.292 0.000 1.165 84 G CA 0.360 45.403 45.100 -0.095 0.000 0.977 84 G HN 0.716 nan 8.290 nan 0.000 0.546 85 H N -1.160 117.889 119.070 -0.036 0.000 3.440 85 H HA 0.356 4.912 4.556 0.000 0.000 0.259 85 H C 1.778 177.083 175.328 -0.038 0.000 1.120 85 H CA 1.377 57.400 56.048 -0.043 0.000 1.191 85 H CB 0.504 30.246 29.762 -0.033 0.000 1.537 85 H HN 1.038 nan 8.280 nan 0.000 0.547 86 Y N 0.080 120.415 120.300 0.058 0.000 2.437 86 Y HA 0.456 5.007 4.550 0.000 0.000 0.266 86 Y C 1.505 177.417 175.900 0.021 0.000 1.077 86 Y CA 0.167 58.313 58.100 0.076 0.000 1.235 86 Y CB -0.160 38.373 38.460 0.122 0.000 1.303 86 Y HN 0.221 nan 8.280 nan 0.000 0.536 87 R N 0.928 121.388 120.500 -0.068 0.000 2.351 87 R HA 0.555 4.895 4.340 0.000 0.000 0.318 87 R C -1.223 174.940 176.300 -0.228 0.000 1.055 87 R CA -0.238 55.833 56.100 -0.050 0.000 0.968 87 R CB -1.528 28.761 30.300 -0.018 0.000 0.974 87 R HN 0.589 nan 8.270 nan 0.000 0.439 88 F N 1.724 121.717 119.950 0.071 0.000 2.467 88 F HA 0.581 5.108 4.527 0.000 0.000 0.336 88 F C 0.701 176.568 175.800 0.111 0.000 1.123 88 F CA -0.565 57.463 58.000 0.046 0.000 0.964 88 F CB 2.500 41.571 39.000 0.119 0.000 1.136 88 F HN 0.472 nan 8.300 nan 0.000 0.447 89 R N 2.738 123.330 120.500 0.153 0.000 2.574 89 R HA 0.514 4.854 4.340 0.000 0.000 0.288 89 R C -1.503 174.889 176.300 0.153 0.000 1.004 89 R CA -0.900 55.328 56.100 0.214 0.000 0.895 89 R CB 2.073 32.414 30.300 0.068 0.000 1.191 89 R HN 0.487 nan 8.270 nan 0.000 0.444 90 Y N -0.198 120.204 120.300 0.171 0.000 2.618 90 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 90 Y C 0.931 176.953 175.900 0.203 0.000 1.168 90 Y CA -0.863 57.364 58.100 0.211 0.000 1.269 90 Y CB 1.387 39.927 38.460 0.134 0.000 1.388 90 Y HN 0.598 nan 8.280 nan 0.000 0.528 91 S N -1.569 114.364 115.700 0.388 0.000 2.745 91 S HA 0.658 5.128 4.470 0.000 0.000 0.306 91 S C -0.532 174.193 174.600 0.209 0.000 1.137 91 S CA -0.503 57.855 58.200 0.264 0.000 0.900 91 S CB 0.530 63.903 63.200 0.288 0.000 1.176 91 S HN 0.847 nan 8.310 nan 0.000 0.520 92 D N 0.124 120.624 120.400 0.166 0.000 2.474 92 D HA 0.375 5.015 4.640 0.000 0.000 0.232 92 D C 0.443 176.826 176.300 0.138 0.000 1.177 92 D CA 0.831 54.916 54.000 0.142 0.000 0.876 92 D CB -0.273 40.613 40.800 0.144 0.000 1.208 92 D HN 0.781 nan 8.370 nan 0.000 0.464 93 T N -0.428 114.196 114.554 0.116 0.000 2.874 93 T HA 0.552 4.902 4.350 0.000 0.000 0.281 93 T C -0.606 174.153 174.700 0.098 0.000 0.994 93 T CA -0.313 61.852 62.100 0.108 0.000 1.015 93 T CB 0.737 69.659 68.868 0.090 0.000 1.028 93 T HN 0.483 nan 8.240 nan 0.000 0.523 94 L N 1.758 123.040 121.223 0.098 0.000 2.376 94 L HA 0.644 4.984 4.340 0.000 0.000 0.258 94 L C -1.253 175.669 176.870 0.087 0.000 1.013 94 L CA -0.400 54.483 54.840 0.072 0.000 0.822 94 L CB 2.403 44.479 42.059 0.029 0.000 1.388 94 L HN 0.779 nan 8.230 nan 0.000 0.413 95 E N 3.201 123.435 120.200 0.057 0.000 2.290 95 E HA 0.583 4.933 4.350 0.000 0.000 0.274 95 E C -1.640 174.954 176.600 -0.010 0.000 0.889 95 E CA -0.619 55.844 56.400 0.104 0.000 0.760 95 E CB 2.561 32.415 29.700 0.257 0.000 1.206 95 E HN 0.378 nan 8.360 nan 0.000 0.419 96 L N 2.067 123.264 121.223 -0.043 0.000 2.362 96 L HA 0.682 5.022 4.340 0.000 0.000 0.271 96 L C -0.499 176.293 176.870 -0.130 0.000 1.002 96 L CA -1.325 53.421 54.840 -0.156 0.000 0.818 96 L CB 1.948 43.860 42.059 -0.245 0.000 1.298 96 L HN 0.369 nan 8.230 nan 0.000 0.420 97 V N 0.344 120.070 119.914 -0.312 0.000 2.709 97 V HA 0.663 4.783 4.120 0.000 0.000 0.308 97 V C -0.180 175.673 176.094 -0.400 0.000 1.062 97 V CA -0.877 61.139 62.300 -0.474 0.000 0.901 97 V CB 1.700 32.793 31.823 -1.217 0.000 1.003 97 V HN 0.488 nan 8.190 nan 0.000 0.425 98 V N 1.559 121.316 119.914 -0.261 0.000 2.607 98 V HA 0.859 4.979 4.120 0.000 0.000 0.289 98 V C 0.480 176.506 176.094 -0.114 0.000 1.053 98 V CA 0.366 62.571 62.300 -0.158 0.000 0.996 98 V CB 0.902 32.678 31.823 -0.078 0.000 0.995 98 V HN 1.295 nan 8.190 nan 0.000 0.476 99 T N 0.080 114.576 114.554 -0.097 0.000 2.824 99 T HA 0.757 5.107 4.350 0.000 0.000 0.282 99 T C 0.491 175.055 174.700 -0.227 0.000 0.993 99 T CA 0.017 62.105 62.100 -0.019 0.000 0.967 99 T CB 1.078 69.981 68.868 0.059 0.000 0.960 99 T HN 2.379 nan 8.240 nan 0.000 0.441 100 G N 2.196 110.839 108.800 -0.262 0.000 2.157 100 G HA2 -0.096 3.864 3.960 0.000 0.000 0.114 100 G HA3 -0.096 3.864 3.960 0.000 0.000 0.114 100 G C 0.213 175.033 174.900 -0.133 0.000 1.041 100 G CA -0.132 44.458 45.100 -0.851 0.000 0.714 100 G HN 0.775 nan 8.290 nan 0.000 0.492 101 L N -0.643 120.609 121.223 0.049 0.000 2.728 101 L HA 0.459 4.799 4.340 0.000 0.000 0.238 101 L C 0.231 176.815 176.870 -0.476 0.000 1.143 101 L CA 0.045 54.757 54.840 -0.214 0.000 0.937 101 L CB -0.004 41.810 42.059 -0.407 0.000 1.225 101 L HN 0.293 nan 8.230 nan 0.000 0.507 102 Y N -1.080 119.482 120.300 0.437 0.000 2.656 102 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 102 Y C 0.688 176.924 175.900 0.559 0.000 1.179 102 Y CA -1.158 57.235 58.100 0.487 0.000 1.050 102 Y CB 0.624 39.510 38.460 0.709 0.000 1.308 102 Y HN -0.127 nan 8.280 nan 0.000 0.456 103 G N 0.444 109.587 108.800 0.572 0.000 2.544 103 G HA2 0.446 4.406 3.960 0.000 0.000 0.242 103 G HA3 0.446 4.406 3.960 0.000 0.000 0.242 103 G C -0.249 174.950 174.900 0.498 0.000 1.247 103 G CA -0.169 45.174 45.100 0.406 0.000 0.840 103 G HN 0.810 nan 8.290 nan 0.000 0.578 104 K N 1.579 122.195 120.400 0.361 0.000 2.469 104 K HA 0.419 4.739 4.320 0.000 0.000 0.274 104 K C -2.390 174.434 176.600 0.374 0.000 0.983 104 K CA -0.478 56.007 56.287 0.329 0.000 0.974 104 K CB -0.291 32.349 32.500 0.235 0.000 0.913 104 K HN 0.561 nan 8.250 nan 0.000 0.493 105 P HA 0.578 nan 4.420 nan 0.000 0.288 105 P C -1.314 176.195 177.300 0.348 0.000 1.297 105 P CA -0.756 62.581 63.100 0.396 0.000 0.864 105 P CB 0.704 32.621 31.700 0.361 0.000 1.237 106 F N 1.034 121.093 119.950 0.182 0.000 2.482 106 F HA 0.619 5.146 4.527 0.000 0.000 0.331 106 F C -1.413 174.432 175.800 0.074 0.000 1.115 106 F CA -0.989 57.075 58.000 0.107 0.000 0.955 106 F CB 0.897 39.950 39.000 0.089 0.000 1.136 106 F HN 0.029 nan 8.300 nan 0.000 0.452 107 L N 5.628 126.398 121.223 -0.754 0.000 2.334 107 L HA 0.806 5.146 4.340 0.000 0.000 0.276 107 L C -0.984 175.375 176.870 -0.852 0.000 1.014 107 L CA -0.083 54.411 54.840 -0.578 0.000 0.815 107 L CB 1.756 43.652 42.059 -0.272 0.000 1.268 107 L HN 0.730 nan 8.230 nan 0.000 0.428 108 S N 2.915 118.339 115.700 -0.460 0.000 2.552 108 S HA 0.968 5.439 4.470 0.000 0.000 0.272 108 S C -0.984 173.528 174.600 -0.146 0.000 1.150 108 S CA -0.325 57.695 58.200 -0.299 0.000 0.849 108 S CB 1.125 64.223 63.200 -0.170 0.000 1.113 108 S HN 1.031 nan 8.310 nan 0.000 0.458 109 A N 0.696 123.454 122.820 -0.104 0.000 2.387 109 A HA 0.831 5.152 4.320 0.000 0.000 0.298 109 A C 0.138 177.692 177.584 -0.050 0.000 1.165 109 A CA -0.294 51.694 52.037 -0.083 0.000 0.814 109 A CB 0.753 19.691 19.000 -0.103 0.000 1.357 109 A HN 0.944 nan 8.150 nan 0.000 0.443 110 D N -0.873 119.499 120.400 -0.047 0.000 2.355 110 D HA 0.066 4.706 4.640 0.000 0.000 0.206 110 D C 0.733 177.015 176.300 -0.030 0.000 1.010 110 D CA 0.268 54.249 54.000 -0.032 0.000 0.875 110 D CB 0.105 40.886 40.800 -0.031 0.000 0.966 110 D HN 0.267 nan 8.370 nan 0.000 0.512 111 R N 0.217 120.693 120.500 -0.040 0.000 2.524 111 R HA 0.586 4.926 4.340 0.000 0.000 0.236 111 R C 1.580 177.860 176.300 -0.033 0.000 1.240 111 R CA 0.022 56.101 56.100 -0.035 0.000 1.111 111 R CB -0.681 29.593 30.300 -0.043 0.000 1.436 111 R HN 0.163 nan 8.270 nan 0.000 0.573 112 G N -0.324 108.458 108.800 -0.029 0.000 3.042 112 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 112 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 112 G C 0.266 175.149 174.900 -0.028 0.000 1.166 112 G CA -0.193 44.893 45.100 -0.023 0.000 0.767 112 G HN 0.321 nan 8.290 nan 0.000 0.546 113 L N -0.880 120.317 121.223 -0.044 0.000 3.898 113 L HA -0.148 4.192 4.340 0.000 0.000 0.407 113 L C -0.034 176.816 176.870 -0.034 0.000 1.207 113 L CA 0.296 55.105 54.840 -0.052 0.000 0.931 113 L CB -1.206 40.824 42.059 -0.049 0.000 2.014 113 L HN 0.078 nan 8.230 nan 0.000 0.858 114 V N -0.929 118.968 119.914 -0.028 0.000 3.076 114 V HA 0.437 4.557 4.120 0.000 0.000 0.374 114 V C 0.757 176.841 176.094 -0.018 0.000 1.303 114 V CA -0.111 62.179 62.300 -0.017 0.000 1.602 114 V CB 0.818 32.635 31.823 -0.010 0.000 1.167 114 V HN 0.399 nan 8.190 nan 0.000 0.596 115 L N 0.144 121.353 121.223 -0.024 0.000 2.474 115 L HA 0.898 5.238 4.340 0.000 0.000 0.259 115 L C 0.704 177.566 176.870 -0.013 0.000 1.232 115 L CA 0.650 55.477 54.840 -0.022 0.000 0.821 115 L CB 0.067 42.108 42.059 -0.031 0.000 1.108 115 L HN 0.789 nan 8.230 nan 0.000 0.495 116 M N -0.228 119.365 119.600 -0.011 0.000 2.423 116 M HA 0.636 5.116 4.480 0.000 0.000 0.335 116 M C -0.867 175.430 176.300 -0.004 0.000 1.177 116 M CA -1.652 53.645 55.300 -0.006 0.000 1.038 116 M CB -0.206 32.390 32.600 -0.006 0.000 1.641 116 M HN 0.674 nan 8.290 nan 0.000 0.455 117 P HA -0.044 nan 4.420 nan 0.000 0.231 117 P C 0.927 178.228 177.300 0.002 0.000 1.150 117 P CA 2.211 65.312 63.100 0.002 0.000 0.769 117 P CB -0.107 31.595 31.700 0.002 0.000 0.785 118 G N -4.604 104.195 108.800 -0.001 0.000 3.601 118 G HA2 0.180 4.140 3.960 0.000 0.000 0.192 118 G HA3 0.180 4.140 3.960 0.000 0.000 0.192 118 G C 0.372 175.270 174.900 -0.003 0.000 1.184 118 G CA 0.222 45.322 45.100 -0.000 0.000 0.891 118 G HN 0.382 nan 8.290 nan 0.000 0.706 119 E N 0.617 120.813 120.200 -0.006 0.000 2.478 119 E HA 0.443 4.793 4.350 0.000 0.000 0.262 119 E C -0.263 176.330 176.600 -0.012 0.000 1.243 119 E CA 0.265 56.659 56.400 -0.010 0.000 1.039 119 E CB 0.241 29.933 29.700 -0.015 0.000 0.983 119 E HN 0.319 nan 8.360 nan 0.000 0.479 120 N N -1.248 117.443 118.700 -0.015 0.000 2.328 120 N HA 0.821 5.561 4.740 0.000 0.000 0.299 120 N C -0.771 174.723 175.510 -0.028 0.000 1.179 120 N CA -0.420 52.621 53.050 -0.016 0.000 0.793 120 N CB 1.862 40.341 38.487 -0.012 0.000 1.366 120 N HN 0.735 nan 8.380 nan 0.000 0.493 121 I N -0.698 119.853 120.570 -0.032 0.000 2.897 121 I HA 0.472 4.642 4.170 0.000 0.000 0.299 121 I C -1.539 174.550 176.117 -0.045 0.000 1.527 121 I CA -0.372 60.899 61.300 -0.049 0.000 0.979 121 I CB 1.613 39.567 38.000 -0.077 0.000 1.360 121 I HN 0.694 nan 8.210 nan 0.000 0.495 122 S N 5.523 121.192 115.700 -0.053 0.000 2.541 122 S HA 0.747 5.217 4.470 0.000 0.000 0.271 122 S C -1.423 173.146 174.600 -0.053 0.000 1.133 122 S CA -0.857 57.322 58.200 -0.035 0.000 0.876 122 S CB 1.879 65.058 63.200 -0.034 0.000 1.105 122 S HN 0.555 nan 8.310 nan 0.000 0.470 123 L N 1.841 123.056 121.223 -0.013 0.000 2.341 123 L HA 0.612 4.952 4.340 0.000 0.000 0.278 123 L C -0.362 176.501 176.870 -0.013 0.000 1.005 123 L CA -0.575 54.250 54.840 -0.025 0.000 0.818 123 L CB 2.175 44.215 42.059 -0.033 0.000 1.259 123 L HN 0.704 nan 8.230 nan 0.000 0.418 124 T N 1.377 115.881 114.554 -0.083 0.000 2.767 124 T HA 0.298 4.648 4.350 0.000 0.000 0.284 124 T C -0.738 173.877 174.700 -0.142 0.000 0.973 124 T CA -0.302 61.712 62.100 -0.142 0.000 0.996 124 T CB 1.183 69.984 68.868 -0.112 0.000 0.927 124 T HN 0.617 nan 8.240 nan 0.000 0.456 125 c N 4.852 123.316 118.600 -0.225 0.000 2.340 125 c HA 0.854 5.424 4.570 0.000 0.000 0.323 125 c C 0.072 173.914 174.090 -0.413 0.000 1.260 125 c CA -0.238 55.975 56.329 -0.193 0.000 1.464 125 c CB -0.933 41.564 42.510 -0.021 0.000 2.156 125 c HN 1.075 nan 8.230 nan 0.000 0.476 126 S N 3.729 119.400 115.700 -0.049 0.000 2.752 126 S HA 0.862 5.332 4.470 0.000 0.000 0.284 126 S C -0.891 173.927 174.600 0.363 0.000 1.189 126 S CA -0.618 57.621 58.200 0.065 0.000 0.835 126 S CB 1.574 64.768 63.200 -0.009 0.000 1.192 126 S HN 1.088 nan 8.310 nan 0.000 0.506 127 S N -1.509 114.398 115.700 0.345 0.000 2.556 127 S HA 0.734 5.204 4.470 0.000 0.000 0.271 127 S C 0.276 174.997 174.600 0.202 0.000 1.135 127 S CA -0.068 58.321 58.200 0.314 0.000 0.858 127 S CB 1.342 64.726 63.200 0.306 0.000 1.114 127 S HN 1.426 nan 8.310 nan 0.000 0.468 128 A N 1.803 124.758 122.820 0.225 0.000 1.973 128 A HA 0.165 4.485 4.320 0.000 0.000 0.210 128 A C 1.317 179.004 177.584 0.171 0.000 1.200 128 A CA 0.847 52.976 52.037 0.154 0.000 0.707 128 A CB -0.494 18.569 19.000 0.104 0.000 0.862 128 A HN 0.973 nan 8.150 nan 0.000 0.461 129 H N -0.927 118.143 119.070 0.002 0.000 2.549 129 H HA 0.487 5.044 4.556 0.000 0.000 0.279 129 H C -0.340 174.944 175.328 -0.074 0.000 1.018 129 H CA -0.789 55.247 56.048 -0.021 0.000 1.175 129 H CB -0.490 29.268 29.762 -0.006 0.000 1.485 129 H HN 0.351 nan 8.280 nan 0.000 0.543 130 I N 1.604 121.949 120.570 -0.375 0.000 2.512 130 I HA 0.238 4.408 4.170 0.000 0.000 0.287 130 I C -2.496 173.311 176.117 -0.516 0.000 1.069 130 I CA -2.177 58.747 61.300 -0.628 0.000 1.056 130 I CB 2.725 39.975 38.000 -1.250 0.000 1.229 130 I HN -0.227 nan 8.210 nan 0.000 0.429 131 P HA 0.163 nan 4.420 nan 0.000 0.249 131 P C -0.164 176.972 177.300 -0.272 0.000 1.593 131 P CA -0.194 62.805 63.100 -0.169 0.000 0.896 131 P CB -0.426 31.259 31.700 -0.024 0.000 1.581 132 F N 0.996 120.684 119.950 -0.435 0.000 2.568 132 F HA -0.160 4.367 4.527 0.000 0.000 0.394 132 F C 1.715 177.193 175.800 -0.535 0.000 1.032 132 F CA 0.249 57.707 58.000 -0.904 0.000 1.242 132 F CB 0.244 38.635 39.000 -1.015 0.000 0.966 132 F HN 0.072 nan 8.300 nan 0.000 0.560 133 D N 2.850 123.044 120.400 -0.344 0.000 2.117 133 D HA -0.059 4.581 4.640 0.000 0.000 0.198 133 D C 0.867 177.174 176.300 0.011 0.000 0.982 133 D CA 1.499 55.467 54.000 -0.054 0.000 0.828 133 D CB 0.189 41.025 40.800 0.060 0.000 0.967 133 D HN 0.522 nan 8.370 nan 0.000 0.464 134 R N -1.162 119.299 120.500 -0.066 0.000 2.855 134 R HA 0.555 4.895 4.340 0.000 0.000 0.266 134 R C -1.144 174.946 176.300 -0.350 0.000 1.034 134 R CA -0.725 55.307 56.100 -0.113 0.000 0.944 134 R CB 1.524 31.590 30.300 -0.390 0.000 1.219 134 R HN -0.153 nan 8.270 nan 0.000 0.474 135 F N -0.581 119.161 119.950 -0.348 0.000 2.603 135 F HA 0.518 5.045 4.527 0.000 0.000 0.317 135 F C -0.331 175.302 175.800 -0.278 0.000 1.066 135 F CA -0.724 57.110 58.000 -0.277 0.000 0.941 135 F CB 2.628 41.588 39.000 -0.067 0.000 1.291 135 F HN 0.268 nan 8.300 nan 0.000 0.472 136 S N 2.070 117.711 115.700 -0.099 0.000 2.614 136 S HA 0.511 4.981 4.470 0.000 0.000 0.288 136 S C -1.537 173.037 174.600 -0.044 0.000 1.137 136 S CA -0.476 57.633 58.200 -0.151 0.000 0.992 136 S CB 1.752 64.681 63.200 -0.452 0.000 1.026 136 S HN 0.531 nan 8.310 nan 0.000 0.486 137 L N 3.951 124.980 121.223 -0.324 0.000 2.278 137 L HA 0.742 5.083 4.340 0.000 0.000 0.287 137 L C -0.093 176.696 176.870 -0.135 0.000 1.072 137 L CA -0.024 54.566 54.840 -0.416 0.000 0.819 137 L CB 0.125 41.454 42.059 -1.217 0.000 1.176 137 L HN 0.751 nan 8.230 nan 0.000 0.435 138 A N 5.739 128.590 122.820 0.052 0.000 2.304 138 A HA 0.543 4.863 4.320 0.000 0.000 0.323 138 A C -0.510 177.007 177.584 -0.112 0.000 1.195 138 A CA -0.751 51.325 52.037 0.066 0.000 0.826 138 A CB 0.607 19.777 19.000 0.283 0.000 1.184 138 A HN 0.703 nan 8.150 nan 0.000 0.496 139 K N 2.546 122.791 120.400 -0.259 0.000 2.185 139 K HA 0.255 4.576 4.320 0.000 0.000 0.269 139 K C -0.080 176.371 176.600 -0.247 0.000 0.987 139 K CA -0.324 55.662 56.287 -0.501 0.000 0.865 139 K CB 0.866 32.965 32.500 -0.669 0.000 1.090 139 K HN 0.867 nan 8.250 nan 0.000 0.450 140 E N 1.892 121.969 120.200 -0.204 0.000 2.467 140 E HA -0.026 4.324 4.350 0.000 0.000 0.264 140 E C 0.724 177.266 176.600 -0.097 0.000 1.020 140 E CA 1.713 58.054 56.400 -0.098 0.000 0.945 140 E CB 0.347 30.009 29.700 -0.062 0.000 0.942 140 E HN 0.867 nan 8.360 nan 0.000 0.449 141 G N 3.354 112.115 108.800 -0.064 0.000 2.579 141 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 141 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 141 G C -0.345 174.518 174.900 -0.062 0.000 1.201 141 G CA 0.105 45.169 45.100 -0.059 0.000 0.710 141 G HN 0.609 nan 8.290 nan 0.000 0.516 142 E N 1.454 121.609 120.200 -0.075 0.000 2.868 142 E HA 0.087 4.437 4.350 0.000 0.000 0.246 142 E C 1.286 177.851 176.600 -0.059 0.000 0.962 142 E CA 0.346 56.706 56.400 -0.066 0.000 0.955 142 E CB 0.030 29.689 29.700 -0.069 0.000 0.903 142 E HN 0.565 nan 8.360 nan 0.000 0.524 143 L N 1.715 122.904 121.223 -0.057 0.000 2.715 143 L HA 0.102 4.442 4.340 0.000 0.000 0.238 143 L C 0.774 177.610 176.870 -0.056 0.000 1.212 143 L CA 0.035 54.839 54.840 -0.059 0.000 1.017 143 L CB -0.065 41.958 42.059 -0.061 0.000 1.269 143 L HN 0.197 nan 8.230 nan 0.000 0.452 144 S N -0.504 115.167 115.700 -0.048 0.000 2.579 144 S HA 0.527 4.997 4.470 0.000 0.000 0.272 144 S C -0.406 174.180 174.600 -0.023 0.000 1.141 144 S CA -0.646 57.534 58.200 -0.034 0.000 0.843 144 S CB 1.459 64.648 63.200 -0.019 0.000 1.122 144 S HN 0.043 nan 8.310 nan 0.000 0.468 145 L N 3.885 125.104 121.223 -0.006 0.000 2.514 145 L HA 0.237 4.577 4.340 0.000 0.000 0.280 145 L C -1.594 175.323 176.870 0.077 0.000 1.223 145 L CA -1.145 53.715 54.840 0.034 0.000 0.864 145 L CB -0.014 42.094 42.059 0.081 0.000 1.118 145 L HN 0.551 nan 8.230 nan 0.000 0.494 146 P HA 0.008 nan 4.420 nan 0.000 0.266 146 P C -0.059 177.290 177.300 0.080 0.000 1.195 146 P CA 0.058 63.220 63.100 0.105 0.000 0.768 146 P CB 0.768 32.542 31.700 0.125 0.000 0.838 147 Q N 1.644 121.474 119.800 0.050 0.000 2.331 147 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 147 Q C 0.575 176.510 176.000 -0.108 0.000 0.944 147 Q CA 1.164 56.942 55.803 -0.042 0.000 0.892 147 Q CB -1.031 27.647 28.738 -0.101 0.000 0.983 147 Q HN 0.709 nan 8.270 nan 0.000 0.482 148 H N 1.325 120.347 119.070 -0.079 0.000 2.800 148 H HA 0.450 5.006 4.556 0.000 0.000 0.291 148 H C -0.103 175.187 175.328 -0.064 0.000 1.076 148 H CA 0.314 56.298 56.048 -0.107 0.000 1.452 148 H CB 0.623 30.121 29.762 -0.441 0.000 1.461 148 H HN 0.635 nan 8.280 nan 0.000 0.488 149 Q N 2.270 122.185 119.800 0.192 0.000 2.444 149 Q HA 0.378 4.718 4.340 0.000 0.000 0.239 149 Q C -1.244 174.787 176.000 0.051 0.000 0.853 149 Q CA -0.616 55.231 55.803 0.072 0.000 0.856 149 Q CB 1.531 30.128 28.738 -0.234 0.000 1.413 149 Q HN 0.518 nan 8.270 nan 0.000 0.437 150 S N 1.277 117.035 115.700 0.097 0.000 2.694 150 S HA 0.834 5.304 4.470 0.000 0.000 0.278 150 S C 0.624 175.165 174.600 -0.097 0.000 1.152 150 S CA 0.335 58.477 58.200 -0.096 0.000 1.010 150 S CB 1.112 64.100 63.200 -0.355 0.000 1.104 150 S HN 0.897 nan 8.310 nan 0.000 0.547 151 G N -1.156 107.586 108.800 -0.097 0.000 3.873 151 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 151 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 151 G C -0.149 174.730 174.900 -0.035 0.000 1.097 151 G CA 0.534 45.609 45.100 -0.042 0.000 0.889 151 G HN 0.949 nan 8.290 nan 0.000 0.532 152 E N -0.416 119.721 120.200 -0.105 0.000 2.227 152 E HA 0.547 4.898 4.350 0.000 0.000 0.282 152 E C 1.016 177.523 176.600 -0.156 0.000 1.015 152 E CA 0.426 56.758 56.400 -0.114 0.000 0.823 152 E CB -0.613 29.001 29.700 -0.143 0.000 1.081 152 E HN 0.889 nan 8.360 nan 0.000 0.396 153 H N 2.057 121.072 119.070 -0.092 0.000 2.486 153 H HA -0.152 4.405 4.556 0.000 0.000 0.278 153 H C -0.799 174.371 175.328 -0.264 0.000 1.080 153 H CA 2.330 58.321 56.048 -0.096 0.000 1.188 153 H CB -2.055 27.676 29.762 -0.051 0.000 1.512 153 H HN 0.596 nan 8.280 nan 0.000 0.686 154 P HA 0.490 nan 4.420 nan 0.000 0.256 154 P C -0.552 176.489 177.300 -0.431 0.000 1.689 154 P CA 0.431 63.347 63.100 -0.307 0.000 1.124 154 P CB 0.309 31.901 31.700 -0.180 0.000 1.766 155 A N 3.634 126.042 122.820 -0.687 0.000 2.600 155 A HA -0.121 4.199 4.320 0.000 0.000 0.253 155 A C 0.609 177.713 177.584 -0.800 0.000 0.997 155 A CA 0.608 52.149 52.037 -0.825 0.000 0.820 155 A CB -0.592 17.808 19.000 -1.000 0.000 0.888 155 A HN 0.402 nan 8.150 nan 0.000 0.508 156 N N 1.958 120.211 118.700 -0.745 0.000 2.425 156 N HA 0.504 5.244 4.740 0.000 0.000 0.268 156 N C -1.571 173.581 175.510 -0.597 0.000 0.991 156 N CA 0.046 52.790 53.050 -0.511 0.000 0.931 156 N CB 0.542 38.858 38.487 -0.284 0.000 1.130 156 N HN 0.499 nan 8.380 nan 0.000 0.493 157 F N 1.457 121.362 119.950 -0.074 0.000 2.434 157 F HA 0.326 4.854 4.527 0.000 0.000 0.367 157 F C 1.190 176.967 175.800 -0.038 0.000 1.093 157 F CA -0.740 57.240 58.000 -0.033 0.000 1.085 157 F CB 1.008 39.959 39.000 -0.082 0.000 1.322 157 F HN 0.345 nan 8.300 nan 0.000 0.452 158 S N 3.237 119.047 115.700 0.184 0.000 2.592 158 S HA 0.628 5.098 4.470 0.000 0.000 0.271 158 S C 0.394 175.072 174.600 0.129 0.000 1.326 158 S CA -0.340 57.920 58.200 0.099 0.000 1.024 158 S CB 0.608 63.848 63.200 0.067 0.000 0.921 158 S HN 0.756 nan 8.310 nan 0.000 0.527 159 L N 2.292 123.552 121.223 0.062 0.000 3.229 159 L HA 0.302 4.642 4.340 0.000 0.000 0.286 159 L C 1.428 178.327 176.870 0.049 0.000 1.239 159 L CA -0.077 54.801 54.840 0.063 0.000 1.035 159 L CB -0.693 41.351 42.059 -0.024 0.000 1.408 159 L HN 1.075 nan 8.230 nan 0.000 0.593 160 G N 2.271 111.097 108.800 0.043 0.000 2.530 160 G HA2 -0.289 3.672 3.960 0.000 0.000 0.405 160 G HA3 -0.289 3.672 3.960 0.000 0.000 0.405 160 G C -2.223 172.687 174.900 0.017 0.000 1.363 160 G CA -0.439 44.677 45.100 0.027 0.000 0.927 160 G HN 0.238 nan 8.290 nan 0.000 0.525 161 P HA 0.307 nan 4.420 nan 0.000 0.263 161 P C 0.653 177.961 177.300 0.014 0.000 1.345 161 P CA 0.206 63.313 63.100 0.011 0.000 1.119 161 P CB -0.113 31.594 31.700 0.010 0.000 1.363 162 V N 0.223 120.142 119.914 0.008 0.000 3.209 162 V HA 0.365 4.486 4.120 0.000 0.000 0.305 162 V C 0.323 176.425 176.094 0.014 0.000 1.127 162 V CA 0.399 62.704 62.300 0.010 0.000 1.235 162 V CB -0.450 31.370 31.823 -0.006 0.000 0.987 162 V HN 0.476 nan 8.190 nan 0.000 0.499 163 D N 0.951 121.364 120.400 0.021 0.000 2.714 163 D HA 0.852 5.492 4.640 0.000 0.000 0.278 163 D C 0.886 177.199 176.300 0.022 0.000 1.102 163 D CA -0.215 53.797 54.000 0.020 0.000 1.108 163 D CB 1.534 42.348 40.800 0.023 0.000 1.444 163 D HN 1.469 nan 8.370 nan 0.000 0.568 164 L N -1.247 119.987 121.223 0.019 0.000 2.179 164 L HA 0.317 4.657 4.340 0.000 0.000 0.208 164 L C 2.318 179.203 176.870 0.025 0.000 1.096 164 L CA 2.144 56.995 54.840 0.019 0.000 0.779 164 L CB -2.099 39.967 42.059 0.013 0.000 0.922 164 L HN 1.010 nan 8.230 nan 0.000 0.443 165 N N -0.900 117.816 118.700 0.025 0.000 2.485 165 N HA 0.260 5.000 4.740 0.000 0.000 0.199 165 N C 1.384 176.921 175.510 0.046 0.000 1.236 165 N CA 1.206 54.272 53.050 0.027 0.000 0.852 165 N CB 0.016 38.514 38.487 0.019 0.000 1.018 165 N HN 0.438 nan 8.380 nan 0.000 0.457 166 V N -0.956 118.996 119.914 0.063 0.000 3.635 166 V HA 0.187 4.307 4.120 0.000 0.000 0.266 166 V C 1.348 177.536 176.094 0.157 0.000 1.316 166 V CA 0.143 62.511 62.300 0.112 0.000 1.060 166 V CB 0.461 32.335 31.823 0.085 0.000 0.820 166 V HN 0.569 nan 8.190 nan 0.000 0.447 167 S N 0.492 116.251 115.700 0.098 0.000 2.573 167 S HA 0.507 4.977 4.470 0.000 0.000 0.277 167 S C 0.208 174.890 174.600 0.136 0.000 1.346 167 S CA 0.859 59.122 58.200 0.104 0.000 1.034 167 S CB 0.550 63.782 63.200 0.054 0.000 0.879 167 S HN 1.053 nan 8.310 nan 0.000 0.528 168 G N 1.997 110.899 108.800 0.170 0.000 2.333 168 G HA2 0.163 4.123 3.960 0.000 0.000 0.330 168 G HA3 0.163 4.123 3.960 0.000 0.000 0.330 168 G C -0.929 174.100 174.900 0.215 0.000 1.465 168 G CA -0.523 44.646 45.100 0.115 0.000 0.996 168 G HN 1.234 nan 8.290 nan 0.000 0.655 169 I N 0.265 120.890 120.570 0.092 0.000 2.441 169 I HA 0.731 4.901 4.170 0.000 0.000 0.287 169 I C -0.786 175.384 176.117 0.089 0.000 1.049 169 I CA -0.828 60.556 61.300 0.140 0.000 1.381 169 I CB 0.373 38.411 38.000 0.062 0.000 1.409 169 I HN 0.451 nan 8.210 nan 0.000 0.523 170 Y N 6.527 126.798 120.300 -0.048 0.000 2.534 170 Y HA 0.725 5.275 4.550 0.000 0.000 0.329 170 Y C -0.003 175.863 175.900 -0.056 0.000 1.154 170 Y CA -0.981 57.081 58.100 -0.064 0.000 1.192 170 Y CB 1.445 39.834 38.460 -0.119 0.000 1.275 170 Y HN 0.480 nan 8.280 nan 0.000 0.491 171 R N 0.443 121.002 120.500 0.098 0.000 2.594 171 R HA 0.523 4.863 4.340 0.000 0.000 0.265 171 R C -1.786 174.495 176.300 -0.031 0.000 1.070 171 R CA -0.641 55.456 56.100 -0.005 0.000 0.909 171 R CB 2.049 32.334 30.300 -0.026 0.000 1.243 171 R HN 0.812 nan 8.270 nan 0.000 0.455 172 c N 2.173 120.677 118.600 -0.159 0.000 2.470 172 c HA 0.788 5.358 4.570 0.000 0.000 0.341 172 c C -1.156 172.715 174.090 -0.366 0.000 1.190 172 c CA -0.420 55.865 56.329 -0.072 0.000 1.904 172 c CB 0.561 43.128 42.510 0.094 0.000 2.354 172 c HN 0.747 nan 8.230 nan 0.000 0.509 173 Y N 1.613 121.869 120.300 -0.073 0.000 2.477 173 Y HA 0.560 5.110 4.550 0.000 0.000 0.347 173 Y C 0.803 176.281 175.900 -0.703 0.000 0.981 173 Y CA -0.112 57.831 58.100 -0.262 0.000 1.033 173 Y CB 1.567 39.915 38.460 -0.186 0.000 1.245 173 Y HN 0.966 nan 8.280 nan 0.000 0.455 174 G N 0.622 108.822 108.800 -1.001 0.000 2.432 174 G HA2 0.301 4.261 3.960 0.000 0.000 0.257 174 G HA3 0.301 4.261 3.960 0.000 0.000 0.257 174 G C -1.820 172.272 174.900 -1.347 0.000 1.238 174 G CA -0.214 43.412 45.100 -2.457 0.000 0.838 174 G HN 0.659 nan 8.290 nan 0.000 0.547 175 W N 1.289 121.790 121.300 -1.332 0.000 3.274 175 W HA 0.588 5.248 4.660 0.000 0.000 0.327 175 W C -1.747 174.402 176.519 -0.618 0.000 1.172 175 W CA -0.901 55.959 57.345 -0.808 0.000 1.217 175 W CB 1.810 30.804 29.460 -0.778 0.000 1.376 175 W HN 0.485 nan 8.180 nan 0.000 0.507 176 Y N 4.205 124.355 120.300 -0.250 0.000 2.364 176 Y HA 0.222 4.772 4.550 0.000 0.000 0.340 176 Y C 1.304 177.121 175.900 -0.138 0.000 0.975 176 Y CA -0.659 57.381 58.100 -0.100 0.000 1.089 176 Y CB 1.627 40.011 38.460 -0.127 0.000 1.192 176 Y HN 0.411 nan 8.280 nan 0.000 0.454 177 N N 1.879 120.708 118.700 0.215 0.000 2.443 177 N HA -0.158 4.582 4.740 0.000 0.000 0.184 177 N C 1.502 177.050 175.510 0.062 0.000 1.037 177 N CA 0.890 54.047 53.050 0.178 0.000 0.896 177 N CB 0.105 38.724 38.487 0.221 0.000 0.959 177 N HN 0.758 nan 8.380 nan 0.000 0.442 178 R N 0.871 121.416 120.500 0.075 0.000 2.555 178 R HA 0.239 4.579 4.340 0.000 0.000 0.272 178 R C 0.944 177.256 176.300 0.020 0.000 1.089 178 R CA 0.458 56.586 56.100 0.048 0.000 1.126 178 R CB -0.904 29.429 30.300 0.054 0.000 1.250 178 R HN 0.325 nan 8.270 nan 0.000 0.551 179 S N -3.297 112.371 115.700 -0.054 0.000 3.750 179 S HA 0.125 4.595 4.470 0.000 0.000 0.117 179 S C -2.279 172.172 174.600 -0.248 0.000 0.847 179 S CA 0.063 58.239 58.200 -0.041 0.000 0.850 179 S CB 0.305 63.543 63.200 0.063 0.000 1.149 179 S HN 0.147 nan 8.310 nan 0.000 0.694 180 P HA -0.219 nan 4.420 nan 0.000 0.223 180 P C 0.378 177.208 177.300 -0.784 0.000 1.153 180 P CA 1.812 64.258 63.100 -1.089 0.000 0.853 180 P CB -0.356 30.948 31.700 -0.661 0.000 0.777 181 Y N -2.742 117.456 120.300 -0.169 0.000 2.485 181 Y HA 0.270 4.820 4.550 0.000 0.000 0.260 181 Y C 0.900 176.697 175.900 -0.172 0.000 1.173 181 Y CA -0.309 57.688 58.100 -0.171 0.000 1.252 181 Y CB -0.125 38.255 38.460 -0.132 0.000 1.123 181 Y HN -0.141 nan 8.280 nan 0.000 0.524 182 L N 0.964 122.250 121.223 0.106 0.000 2.277 182 L HA 0.313 4.653 4.340 0.000 0.000 0.284 182 L C -1.094 176.079 176.870 0.506 0.000 1.028 182 L CA -0.509 54.474 54.840 0.238 0.000 0.835 182 L CB 0.465 42.679 42.059 0.259 0.000 1.215 182 L HN 0.102 nan 8.230 nan 0.000 0.425 183 W N 1.318 122.668 121.300 0.084 0.000 2.578 183 W HA 0.512 5.173 4.660 0.000 0.000 0.353 183 W C 0.807 177.514 176.519 0.312 0.000 1.088 183 W CA -1.283 56.123 57.345 0.101 0.000 1.235 183 W CB 1.461 30.933 29.460 0.020 0.000 1.362 183 W HN 0.494 nan 8.180 nan 0.000 0.592 184 S N 0.619 116.575 115.700 0.428 0.000 2.625 184 S HA 0.399 4.869 4.470 0.000 0.000 0.258 184 S C -0.102 174.767 174.600 0.448 0.000 1.256 184 S CA -0.304 58.181 58.200 0.475 0.000 0.983 184 S CB 0.143 63.369 63.200 0.044 0.000 1.032 184 S HN 0.156 nan 8.310 nan 0.000 0.572 185 F N 1.644 121.765 119.950 0.286 0.000 2.406 185 F HA 0.441 4.968 4.527 0.000 0.000 0.327 185 F C -1.935 173.913 175.800 0.080 0.000 1.153 185 F CA -1.685 56.446 58.000 0.219 0.000 1.218 185 F CB 0.013 39.119 39.000 0.178 0.000 1.215 185 F HN 0.343 nan 8.300 nan 0.000 0.570 186 P HA 0.115 nan 4.420 nan 0.000 0.271 186 P C -0.780 176.479 177.300 -0.068 0.000 1.218 186 P CA -0.272 62.697 63.100 -0.219 0.000 0.780 186 P CB 0.762 32.445 31.700 -0.029 0.000 0.901 187 S N 1.980 117.571 115.700 -0.181 0.000 2.598 187 S HA 0.216 4.686 4.470 0.000 0.000 0.267 187 S C 0.405 175.006 174.600 0.002 0.000 1.189 187 S CA -0.653 57.534 58.200 -0.022 0.000 1.010 187 S CB -0.199 62.971 63.200 -0.050 0.000 1.084 187 S HN 0.521 nan 8.310 nan 0.000 0.541 188 N N 0.848 119.562 118.700 0.024 0.000 2.371 188 N HA 0.365 5.105 4.740 0.000 0.000 0.243 188 N C -0.265 175.233 175.510 -0.021 0.000 1.287 188 N CA -0.248 52.819 53.050 0.029 0.000 0.911 188 N CB 0.217 38.738 38.487 0.056 0.000 1.142 188 N HN 0.881 nan 8.380 nan 0.000 0.451 189 A N 0.318 123.141 122.820 0.006 0.000 2.269 189 A HA 0.682 5.002 4.320 0.000 0.000 0.319 189 A C -0.307 177.277 177.584 0.002 0.000 1.110 189 A CA -0.794 51.250 52.037 0.012 0.000 0.847 189 A CB 0.607 19.627 19.000 0.034 0.000 1.161 189 A HN 0.654 nan 8.150 nan 0.000 0.497 190 L N 0.839 122.077 121.223 0.026 0.000 2.518 190 L HA 0.434 4.774 4.340 0.000 0.000 0.262 190 L C 0.475 177.377 176.870 0.053 0.000 0.982 190 L CA -0.335 54.507 54.840 0.005 0.000 0.873 190 L CB 1.488 43.512 42.059 -0.059 0.000 1.198 190 L HN 0.959 nan 8.230 nan 0.000 0.427 191 E N 3.682 123.907 120.200 0.042 0.000 1.775 191 E HA 0.480 4.830 4.350 0.000 0.000 0.266 191 E C 0.259 176.880 176.600 0.034 0.000 1.191 191 E CA -0.038 56.397 56.400 0.059 0.000 1.048 191 E CB 0.224 29.948 29.700 0.040 0.000 1.081 191 E HN 0.521 nan 8.360 nan 0.000 0.434 192 L N 2.682 123.925 121.223 0.032 0.000 2.462 192 L HA 0.603 4.943 4.340 0.000 0.000 0.283 192 L C 0.721 177.601 176.870 0.017 0.000 1.166 192 L CA -0.066 54.754 54.840 -0.033 0.000 0.964 192 L CB 0.226 42.176 42.059 -0.181 0.000 1.294 192 L HN 0.704 nan 8.230 nan 0.000 0.449 193 V N 5.147 125.068 119.914 0.012 0.000 2.372 193 V HA 0.489 4.609 4.120 0.000 0.000 0.261 193 V C 0.296 176.395 176.094 0.008 0.000 1.055 193 V CA -0.243 62.069 62.300 0.019 0.000 0.930 193 V CB 1.139 32.972 31.823 0.016 0.000 1.031 193 V HN 0.597 nan 8.190 nan 0.000 0.479 194 V N 7.811 127.734 119.914 0.014 0.000 2.385 194 V HA 0.604 4.724 4.120 0.000 0.000 0.269 194 V C 0.594 176.693 176.094 0.009 0.000 1.043 194 V CA 0.485 62.789 62.300 0.007 0.000 0.906 194 V CB 1.243 33.071 31.823 0.009 0.000 0.995 194 V HN 1.099 nan 8.190 nan 0.000 0.467 195 T N 0.000 114.557 114.554 0.005 0.000 3.816 195 T HA 0.000 4.350 4.350 0.000 0.000 0.228 195 T CA 0.000 62.103 62.100 0.005 0.000 1.349 195 T CB 0.000 68.871 68.868 0.005 0.000 0.612 195 T HN 0.000 nan 8.240 nan 0.000 0.658