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 2iy4_1_R DATA FIRST_RESID 6 DATA SEQUENCE SVDTKEFLNH QVANLNVFTV KIHQIHWYMR GHNFFTLHEK MDDLYSEFGE DATA SEQUENCE QMDEVAERLL AIGGSPFSTL KEFLENASVE EAPYTKPKTM DQLMEDLVGT DATA SEQUENCE LELLRDEYQQ GIELTDKEGD NVTNDMLIAF KASIDKHIWM FKAFLGKAPL DATA SEQUENCE E 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.603 174.600 0.004 0.000 1.055 6 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 7 V N 0.701 120.621 119.914 0.009 0.000 3.251 7 V HA 0.170 4.291 4.120 0.002 0.000 0.239 7 V C 1.546 177.658 176.094 0.029 0.000 1.332 7 V CA 0.692 63.001 62.300 0.016 0.000 1.224 7 V CB 0.213 32.045 31.823 0.015 0.000 1.004 7 V HN 0.644 nan 8.190 nan 0.000 0.464 8 D N 0.547 120.965 120.400 0.030 0.000 2.162 8 D HA -0.083 4.558 4.640 0.002 0.000 0.203 8 D C 2.116 178.466 176.300 0.083 0.000 0.967 8 D CA 1.621 55.652 54.000 0.051 0.000 0.840 8 D CB 0.020 40.840 40.800 0.033 0.000 0.972 8 D HN 0.315 nan 8.370 nan 0.000 0.482 9 T N 1.318 115.902 114.554 0.050 0.000 2.665 9 T HA -0.168 4.183 4.350 0.002 0.000 0.268 9 T C 1.919 176.686 174.700 0.113 0.000 1.035 9 T CA 1.205 63.346 62.100 0.070 0.000 1.151 9 T CB -0.024 68.854 68.868 0.017 0.000 0.862 9 T HN 0.165 nan 8.240 nan 0.000 0.438 10 K N 0.698 121.134 120.400 0.061 0.000 2.057 10 K HA -0.109 4.212 4.320 0.002 0.000 0.207 10 K C 2.482 179.102 176.600 0.033 0.000 1.049 10 K CA 1.385 57.691 56.287 0.031 0.000 0.931 10 K CB -0.100 32.401 32.500 0.003 0.000 0.714 10 K HN 0.464 nan 8.250 nan 0.000 0.440 11 E N -0.123 120.117 120.200 0.067 0.000 2.072 11 E HA -0.184 4.168 4.350 0.002 0.000 0.191 11 E C 1.831 178.516 176.600 0.141 0.000 0.985 11 E CA 0.927 57.379 56.400 0.086 0.000 0.801 11 E CB -0.123 29.633 29.700 0.094 0.000 0.750 11 E HN 0.218 nan 8.360 nan 0.000 0.452 12 F N 1.331 121.306 119.950 0.041 0.000 2.075 12 F HA -0.228 4.300 4.527 0.002 0.000 0.297 12 F C 1.968 177.825 175.800 0.095 0.000 1.113 12 F CA 1.048 59.088 58.000 0.067 0.000 1.218 12 F CB -0.188 38.826 39.000 0.023 0.000 0.984 12 F HN -0.050 nan 8.300 nan 0.000 0.472 13 L N 0.971 122.251 121.223 0.095 0.000 2.012 13 L HA -0.278 4.063 4.340 0.002 0.000 0.210 13 L C 2.262 179.079 176.870 -0.089 0.000 1.073 13 L CA 1.802 56.635 54.840 -0.011 0.000 0.748 13 L CB -1.584 40.514 42.059 0.065 0.000 0.891 13 L HN 0.210 nan 8.230 nan 0.000 0.431 14 N N -1.591 117.060 118.700 -0.081 0.000 2.166 14 N HA -0.224 4.517 4.740 0.002 0.000 0.186 14 N C 2.015 177.582 175.510 0.094 0.000 1.019 14 N CA 1.026 53.980 53.050 -0.159 0.000 0.856 14 N CB -0.200 37.981 38.487 -0.509 0.000 0.993 14 N HN 0.479 nan 8.380 nan 0.000 0.426 15 H N 0.210 119.292 119.070 0.021 0.000 2.352 15 H HA -0.074 4.483 4.556 0.002 0.000 0.299 15 H C 1.150 176.439 175.328 -0.064 0.000 1.097 15 H CA 1.392 57.465 56.048 0.042 0.000 1.311 15 H CB 0.463 30.186 29.762 -0.066 0.000 1.377 15 H HN 0.249 nan 8.280 nan 0.000 0.504 16 Q N 0.352 120.020 119.800 -0.219 0.000 2.167 16 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 16 Q C 2.766 178.691 176.000 -0.125 0.000 0.970 16 Q CA 0.745 56.431 55.803 -0.195 0.000 0.855 16 Q CB -0.576 28.015 28.738 -0.245 0.000 0.911 16 Q HN 0.357 nan 8.270 nan 0.000 0.438 17 V N 1.614 121.478 119.914 -0.083 0.000 2.282 17 V HA -0.318 3.803 4.120 0.002 0.000 0.249 17 V C 2.420 178.387 176.094 -0.212 0.000 1.057 17 V CA 2.044 64.294 62.300 -0.084 0.000 1.032 17 V CB -1.288 30.558 31.823 0.039 0.000 0.645 17 V HN 0.351 nan 8.190 nan 0.000 0.447 18 A N 0.285 123.091 122.820 -0.023 0.000 1.858 18 A HA -0.257 4.064 4.320 0.002 0.000 0.216 18 A C 2.088 179.537 177.584 -0.225 0.000 1.190 18 A CA 2.225 54.231 52.037 -0.051 0.000 0.617 18 A CB -0.796 18.253 19.000 0.082 0.000 0.827 18 A HN 0.578 nan 8.150 nan 0.000 0.443 19 N N -0.061 118.488 118.700 -0.251 0.000 2.036 19 N HA -0.133 4.608 4.740 0.002 0.000 0.195 19 N C 1.460 176.882 175.510 -0.147 0.000 1.037 19 N CA 1.366 54.288 53.050 -0.213 0.000 0.855 19 N CB -0.483 37.881 38.487 -0.206 0.000 1.033 19 N HN 0.285 nan 8.380 nan 0.000 0.423 20 L N 1.612 122.751 121.223 -0.139 0.000 2.093 20 L HA -0.014 4.327 4.340 0.002 0.000 0.208 20 L C 1.770 178.523 176.870 -0.195 0.000 1.085 20 L CA 1.255 56.045 54.840 -0.083 0.000 0.755 20 L CB -1.271 40.751 42.059 -0.062 0.000 0.904 20 L HN 0.274 nan 8.230 nan 0.000 0.435 21 N N -0.552 117.928 118.700 -0.367 0.000 2.244 21 N HA -0.119 4.622 4.740 0.002 0.000 0.183 21 N C 1.837 177.222 175.510 -0.208 0.000 1.016 21 N CA 1.152 53.946 53.050 -0.427 0.000 0.866 21 N CB 0.251 38.130 38.487 -1.014 0.000 0.980 21 N HN 0.196 nan 8.380 nan 0.000 0.430 22 V N 1.050 120.877 119.914 -0.145 0.000 2.379 22 V HA -0.162 3.959 4.120 0.002 0.000 0.245 22 V C 2.037 178.129 176.094 -0.004 0.000 1.044 22 V CA 1.064 63.339 62.300 -0.042 0.000 1.036 22 V CB -0.645 31.159 31.823 -0.031 0.000 0.664 22 V HN 0.149 nan 8.190 nan 0.000 0.453 23 F N 1.364 121.178 119.950 -0.226 0.000 2.134 23 F HA -0.185 4.343 4.527 0.002 0.000 0.299 23 F C 2.511 178.139 175.800 -0.286 0.000 1.097 23 F CA 2.245 60.076 58.000 -0.281 0.000 1.264 23 F CB -0.919 37.857 39.000 -0.373 0.000 1.001 23 F HN 0.098 nan 8.300 nan 0.000 0.479 24 T N -0.281 114.054 114.554 -0.364 0.000 2.821 24 T HA -0.087 4.264 4.350 0.002 0.000 0.267 24 T C 2.215 176.760 174.700 -0.258 0.000 1.046 24 T CA 1.375 63.164 62.100 -0.518 0.000 1.139 24 T CB -0.391 68.125 68.868 -0.585 0.000 0.871 24 T HN 0.083 nan 8.240 nan 0.000 0.454 25 V N 1.474 121.316 119.914 -0.121 0.000 2.427 25 V HA -0.091 4.030 4.120 0.002 0.000 0.248 25 V C 2.463 178.509 176.094 -0.079 0.000 1.051 25 V CA 1.610 63.895 62.300 -0.024 0.000 1.048 25 V CB -0.468 31.388 31.823 0.056 0.000 0.666 25 V HN 0.459 nan 8.190 nan 0.000 0.456 26 K N 0.279 120.626 120.400 -0.089 0.000 2.057 26 K HA -0.159 4.162 4.320 0.002 0.000 0.207 26 K C 2.106 178.602 176.600 -0.174 0.000 1.049 26 K CA 1.690 57.935 56.287 -0.070 0.000 0.931 26 K CB -0.238 32.272 32.500 0.017 0.000 0.714 26 K HN 0.423 nan 8.250 nan 0.000 0.440 27 I N 0.712 121.080 120.570 -0.337 0.000 2.208 27 I HA -0.308 3.864 4.170 0.002 0.000 0.245 27 I C 2.339 178.241 176.117 -0.358 0.000 1.097 27 I CA 1.178 62.232 61.300 -0.410 0.000 1.363 27 I CB -0.445 37.202 38.000 -0.588 0.000 1.051 27 I HN 0.298 nan 8.210 nan 0.000 0.413 28 H N 0.383 119.142 119.070 -0.518 0.000 2.389 28 H HA -0.189 4.368 4.556 0.002 0.000 0.299 28 H C 2.140 176.817 175.328 -1.085 0.000 1.081 28 H CA 1.555 56.980 56.048 -1.039 0.000 1.345 28 H CB -0.323 28.646 29.762 -1.321 0.000 1.393 28 H HN 0.433 nan 8.280 nan 0.000 0.520 29 Q N 0.451 120.027 119.800 -0.373 0.000 2.061 29 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 29 Q C 2.232 178.263 176.000 0.053 0.000 0.984 29 Q CA 1.859 57.676 55.803 0.022 0.000 0.846 29 Q CB -0.141 28.674 28.738 0.129 0.000 0.902 29 Q HN 0.433 nan 8.270 nan 0.000 0.421 30 I N -0.046 120.495 120.570 -0.048 0.000 2.142 30 I HA -0.293 3.878 4.170 0.002 0.000 0.240 30 I C 2.500 178.606 176.117 -0.019 0.000 1.078 30 I CA 1.584 62.868 61.300 -0.025 0.000 1.343 30 I CB -0.594 37.360 38.000 -0.077 0.000 1.046 30 I HN 0.404 nan 8.210 nan 0.000 0.405 31 H N 0.426 119.355 119.070 -0.235 0.000 2.357 31 H HA -0.250 4.307 4.556 0.002 0.000 0.296 31 H C 1.898 177.225 175.328 -0.002 0.000 1.108 31 H CA 2.241 58.129 56.048 -0.267 0.000 1.273 31 H CB -0.077 29.399 29.762 -0.477 0.000 1.367 31 H HN 0.306 nan 8.280 nan 0.000 0.498 32 W N -0.743 120.488 121.300 -0.114 0.000 2.443 32 W HA -0.026 4.635 4.660 0.002 0.000 0.296 32 W C 1.711 178.011 176.519 -0.364 0.000 1.202 32 W CA 0.615 57.781 57.345 -0.298 0.000 1.312 32 W CB -1.161 28.035 29.460 -0.440 0.000 1.120 32 W HN 0.288 nan 8.180 nan 0.000 0.536 33 Y N 0.333 120.635 120.300 0.004 0.000 2.510 33 Y HA 0.083 4.634 4.550 0.002 0.000 0.273 33 Y C 1.614 177.447 175.900 -0.112 0.000 1.119 33 Y CA -0.002 57.951 58.100 -0.246 0.000 1.286 33 Y CB -0.728 37.171 38.460 -0.935 0.000 1.061 33 Y HN -0.228 nan 8.280 nan 0.000 0.542 34 M N 0.833 120.518 119.600 0.143 0.000 2.248 34 M HA 0.201 4.682 4.480 0.002 0.000 0.343 34 M C -0.493 175.964 176.300 0.262 0.000 1.243 34 M CA 1.109 56.524 55.300 0.192 0.000 1.025 34 M CB 0.594 33.288 32.600 0.158 0.000 1.759 34 M HN 0.015 nan 8.290 nan 0.000 0.452 35 R N 1.890 122.510 120.500 0.200 0.000 2.774 35 R HA 0.901 5.242 4.340 0.002 0.000 0.272 35 R C -0.601 175.778 176.300 0.131 0.000 1.000 35 R CA -0.462 55.712 56.100 0.124 0.000 0.906 35 R CB 2.457 32.788 30.300 0.052 0.000 1.227 35 R HN 1.132 nan 8.270 nan 0.000 0.468 36 G N -0.270 108.583 108.800 0.089 0.000 2.392 36 G HA2 -0.131 3.830 3.960 0.002 0.000 0.677 36 G HA3 -0.131 3.830 3.960 0.002 0.000 0.677 36 G C -0.040 174.972 174.900 0.185 0.000 1.334 36 G CA -0.729 44.418 45.100 0.078 0.000 0.961 36 G HN 0.857 nan 8.290 nan 0.000 0.616 37 H N -0.072 119.067 119.070 0.116 0.000 2.460 37 H HA -0.108 4.449 4.556 0.001 0.000 0.297 37 H C 2.043 177.481 175.328 0.183 0.000 1.103 37 H CA 1.637 57.766 56.048 0.134 0.000 1.292 37 H CB 0.236 30.065 29.762 0.111 0.000 1.376 37 H HN 0.402 nan 8.280 nan 0.000 0.531 38 N N 0.193 119.086 118.700 0.321 0.000 2.276 38 N HA 0.009 4.750 4.740 0.002 0.000 0.212 38 N C 0.793 176.418 175.510 0.193 0.000 1.127 38 N CA -0.266 52.950 53.050 0.277 0.000 0.834 38 N CB 0.087 38.779 38.487 0.342 0.000 1.014 38 N HN 0.221 nan 8.380 nan 0.000 0.491 39 F N 1.014 120.979 119.950 0.025 0.000 2.043 39 F HA -0.298 4.230 4.527 0.002 0.000 0.297 39 F C 1.367 177.109 175.800 -0.098 0.000 1.118 39 F CA 1.769 59.691 58.000 -0.131 0.000 1.202 39 F CB -0.220 38.549 39.000 -0.385 0.000 0.965 39 F HN -0.006 nan 8.300 nan 0.000 0.482 40 F N 0.483 120.489 119.950 0.093 0.000 2.102 40 F HA -0.192 4.336 4.527 0.001 0.000 0.298 40 F C 2.603 178.372 175.800 -0.052 0.000 1.105 40 F CA 1.970 59.967 58.000 -0.005 0.000 1.239 40 F CB -1.502 37.574 39.000 0.126 0.000 0.991 40 F HN -0.065 nan 8.300 nan 0.000 0.474 41 T N 0.371 115.026 114.554 0.169 0.000 2.770 41 T HA -0.077 4.274 4.350 0.002 0.000 0.263 41 T C 2.049 176.748 174.700 -0.002 0.000 1.039 41 T CA 0.851 63.000 62.100 0.081 0.000 1.142 41 T CB -0.293 68.622 68.868 0.078 0.000 0.868 41 T HN 0.000 nan 8.240 nan 0.000 0.435 42 L N 0.557 121.750 121.223 -0.051 0.000 2.217 42 L HA 0.040 4.381 4.340 0.002 0.000 0.211 42 L C 2.272 179.082 176.870 -0.100 0.000 1.107 42 L CA 1.642 56.425 54.840 -0.095 0.000 0.783 42 L CB -1.311 40.669 42.059 -0.132 0.000 0.919 42 L HN 0.394 nan 8.230 nan 0.000 0.442 43 H N 0.439 119.315 119.070 -0.323 0.000 2.321 43 H HA -0.202 4.355 4.556 0.002 0.000 0.300 43 H C 2.302 177.615 175.328 -0.025 0.000 1.087 43 H CA 2.214 58.053 56.048 -0.348 0.000 1.319 43 H CB 0.298 29.479 29.762 -0.968 0.000 1.379 43 H HN 0.389 nan 8.280 nan 0.000 0.501 44 E N 0.009 120.227 120.200 0.030 0.000 2.072 44 E HA -0.227 4.124 4.350 0.002 0.000 0.191 44 E C 2.133 178.714 176.600 -0.032 0.000 0.985 44 E CA 1.152 57.570 56.400 0.030 0.000 0.801 44 E CB -0.023 29.725 29.700 0.080 0.000 0.750 44 E HN 0.236 nan 8.360 nan 0.000 0.452 45 K N 0.015 120.399 120.400 -0.026 0.000 2.103 45 K HA -0.137 4.184 4.320 0.002 0.000 0.207 45 K C 2.013 178.587 176.600 -0.044 0.000 1.048 45 K CA 1.611 57.891 56.287 -0.012 0.000 0.930 45 K CB -0.054 32.453 32.500 0.010 0.000 0.716 45 K HN 0.184 nan 8.250 nan 0.000 0.444 46 M N 0.855 120.392 119.600 -0.104 0.000 2.213 46 M HA -0.132 4.349 4.480 0.002 0.000 0.263 46 M C 1.305 177.425 176.300 -0.300 0.000 1.062 46 M CA 1.491 56.668 55.300 -0.205 0.000 1.105 46 M CB -0.881 31.603 32.600 -0.193 0.000 1.385 46 M HN 0.122 nan 8.290 nan 0.000 0.417 47 D N 0.834 121.035 120.400 -0.333 0.000 2.117 47 D HA -0.142 4.499 4.640 0.002 0.000 0.197 47 D C 1.549 177.775 176.300 -0.123 0.000 0.987 47 D CA 1.110 54.929 54.000 -0.301 0.000 0.829 47 D CB -0.167 40.490 40.800 -0.238 0.000 0.961 47 D HN 0.291 nan 8.370 nan 0.000 0.460 48 D N -0.072 120.280 120.400 -0.080 0.000 2.117 48 D HA -0.121 4.520 4.640 0.002 0.000 0.197 48 D C 2.141 178.417 176.300 -0.040 0.000 0.987 48 D CA 0.443 54.424 54.000 -0.032 0.000 0.829 48 D CB -0.243 40.561 40.800 0.007 0.000 0.961 48 D HN 0.148 nan 8.370 nan 0.000 0.460 49 L N -0.238 120.945 121.223 -0.066 0.000 2.093 49 L HA -0.121 4.220 4.340 0.002 0.000 0.208 49 L C 2.225 179.037 176.870 -0.096 0.000 1.085 49 L CA 1.072 55.875 54.840 -0.061 0.000 0.755 49 L CB -0.787 41.167 42.059 -0.174 0.000 0.904 49 L HN 0.066 nan 8.230 nan 0.000 0.435 50 Y N -0.118 119.993 120.300 -0.315 0.000 2.128 50 Y HA -0.321 4.230 4.550 0.002 0.000 0.284 50 Y C 2.679 178.427 175.900 -0.253 0.000 1.154 50 Y CA 1.997 59.864 58.100 -0.389 0.000 1.149 50 Y CB -0.164 37.973 38.460 -0.537 0.000 0.976 50 Y HN 0.172 nan 8.280 nan 0.000 0.505 51 S N -0.153 115.501 115.700 -0.077 0.000 2.348 51 S HA -0.242 4.229 4.470 0.002 0.000 0.221 51 S C 1.942 176.432 174.600 -0.184 0.000 1.033 51 S CA 1.464 59.604 58.200 -0.100 0.000 1.010 51 S CB -0.480 62.698 63.200 -0.037 0.000 0.891 51 S HN 0.580 nan 8.310 nan 0.000 0.442 52 E N 0.179 120.264 120.200 -0.192 0.000 2.077 52 E HA -0.133 4.219 4.350 0.002 0.000 0.193 52 E C 1.529 177.840 176.600 -0.482 0.000 0.989 52 E CA 1.087 57.305 56.400 -0.304 0.000 0.800 52 E CB -0.121 29.387 29.700 -0.320 0.000 0.746 52 E HN 0.560 nan 8.360 nan 0.000 0.452 53 F N -0.231 119.544 119.950 -0.292 0.000 2.416 53 F HA 0.114 4.642 4.527 0.002 0.000 0.296 53 F C 2.297 177.866 175.800 -0.385 0.000 1.099 53 F CA 0.736 58.541 58.000 -0.325 0.000 1.427 53 F CB -0.249 38.549 39.000 -0.336 0.000 1.079 53 F HN 0.109 nan 8.300 nan 0.000 0.536 54 G N -0.347 108.239 108.800 -0.356 0.000 2.422 54 G HA2 -0.288 3.673 3.960 0.002 0.000 0.218 54 G HA3 -0.288 3.673 3.960 0.002 0.000 0.218 54 G C 1.504 176.268 174.900 -0.228 0.000 1.146 54 G CA 0.970 45.852 45.100 -0.363 0.000 0.769 54 G HN 0.261 nan 8.290 nan 0.000 0.547 55 E N 0.684 120.756 120.200 -0.214 0.000 2.072 55 E HA -0.086 4.265 4.350 0.002 0.000 0.191 55 E C 2.545 179.040 176.600 -0.176 0.000 0.985 55 E CA 1.221 57.529 56.400 -0.154 0.000 0.801 55 E CB -0.393 29.234 29.700 -0.122 0.000 0.750 55 E HN 0.551 nan 8.360 nan 0.000 0.452 56 Q N -0.621 118.978 119.800 -0.335 0.000 2.096 56 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 56 Q C 2.149 177.980 176.000 -0.282 0.000 0.982 56 Q CA 1.616 57.068 55.803 -0.584 0.000 0.850 56 Q CB -0.254 27.954 28.738 -0.883 0.000 0.901 56 Q HN 0.380 nan 8.270 nan 0.000 0.422 57 M N 0.824 120.311 119.600 -0.188 0.000 2.067 57 M HA -0.202 4.279 4.480 0.002 0.000 0.260 57 M C 1.363 177.621 176.300 -0.070 0.000 1.069 57 M CA 1.841 57.068 55.300 -0.123 0.000 1.117 57 M CB -0.480 32.024 32.600 -0.160 0.000 1.334 57 M HN 0.081 nan 8.290 nan 0.000 0.407 58 D N 0.124 120.486 120.400 -0.064 0.000 2.123 58 D HA -0.173 4.468 4.640 0.002 0.000 0.196 58 D C 1.811 178.122 176.300 0.018 0.000 0.992 58 D CA 1.571 55.559 54.000 -0.020 0.000 0.833 58 D CB -0.014 40.773 40.800 -0.022 0.000 0.954 58 D HN 0.508 nan 8.370 nan 0.000 0.455 59 E N -0.572 119.656 120.200 0.046 0.000 2.077 59 E HA -0.135 4.216 4.350 0.002 0.000 0.193 59 E C 2.275 178.959 176.600 0.139 0.000 0.989 59 E CA 0.779 57.253 56.400 0.123 0.000 0.800 59 E CB 0.121 29.981 29.700 0.266 0.000 0.746 59 E HN 0.171 nan 8.360 nan 0.000 0.452 60 V N 1.325 121.323 119.914 0.140 0.000 2.295 60 V HA -0.275 3.846 4.120 0.002 0.000 0.246 60 V C 2.345 178.468 176.094 0.048 0.000 1.049 60 V CA 1.865 64.234 62.300 0.115 0.000 1.024 60 V CB -0.725 31.145 31.823 0.079 0.000 0.648 60 V HN 0.319 nan 8.190 nan 0.000 0.447 61 A N -0.436 122.399 122.820 0.025 0.000 1.908 61 A HA -0.261 4.060 4.320 0.002 0.000 0.218 61 A C 2.169 179.763 177.584 0.017 0.000 1.181 61 A CA 2.025 54.071 52.037 0.015 0.000 0.627 61 A CB -0.468 18.545 19.000 0.021 0.000 0.818 61 A HN 0.643 nan 8.150 nan 0.000 0.445 62 E N -1.222 118.993 120.200 0.026 0.000 2.152 62 E HA -0.154 4.197 4.350 0.002 0.000 0.192 62 E C 2.254 178.866 176.600 0.019 0.000 0.983 62 E CA 0.937 57.350 56.400 0.022 0.000 0.818 62 E CB -0.065 29.651 29.700 0.025 0.000 0.758 62 E HN 0.488 nan 8.360 nan 0.000 0.467 63 R N 1.280 121.796 120.500 0.027 0.000 2.066 63 R HA -0.129 4.212 4.340 0.002 0.000 0.232 63 R C 2.174 178.480 176.300 0.010 0.000 1.131 63 R CA 0.919 57.029 56.100 0.018 0.000 0.955 63 R CB -0.800 29.515 30.300 0.024 0.000 0.851 63 R HN 0.154 nan 8.270 nan 0.000 0.432 64 L N 0.134 121.363 121.223 0.011 0.000 2.013 64 L HA -0.166 4.175 4.340 0.002 0.000 0.212 64 L C 1.823 178.686 176.870 -0.011 0.000 1.073 64 L CA 1.776 56.613 54.840 -0.005 0.000 0.753 64 L CB -0.919 41.126 42.059 -0.024 0.000 0.890 64 L HN 0.277 nan 8.230 nan 0.000 0.432 65 L N -0.064 121.155 121.223 -0.007 0.000 2.012 65 L HA -0.180 4.161 4.340 0.002 0.000 0.210 65 L C 2.701 179.568 176.870 -0.003 0.000 1.073 65 L CA 2.198 57.035 54.840 -0.005 0.000 0.748 65 L CB -1.841 40.219 42.059 0.002 0.000 0.891 65 L HN 0.433 nan 8.230 nan 0.000 0.431 66 A N -0.368 122.452 122.820 -0.001 0.000 2.019 66 A HA -0.131 4.190 4.320 0.002 0.000 0.219 66 A C 1.957 179.539 177.584 -0.004 0.000 1.164 66 A CA 1.527 53.563 52.037 -0.002 0.000 0.644 66 A CB -0.797 18.203 19.000 -0.001 0.000 0.805 66 A HN 0.596 nan 8.150 nan 0.000 0.449 67 I N -4.830 115.738 120.570 -0.005 0.000 3.812 67 I HA 0.484 4.655 4.170 0.002 0.000 0.320 67 I C 1.037 177.150 176.117 -0.007 0.000 1.276 67 I CA 0.519 61.815 61.300 -0.006 0.000 1.164 67 I CB -0.199 37.798 38.000 -0.004 0.000 1.009 67 I HN 0.300 nan 8.210 nan 0.000 0.431 68 G N 1.032 109.827 108.800 -0.008 0.000 2.130 68 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 68 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 68 G C 0.340 175.231 174.900 -0.014 0.000 0.999 68 G CA -0.268 44.827 45.100 -0.009 0.000 0.686 68 G HN 0.845 nan 8.290 nan 0.000 0.515 69 G N -0.823 107.965 108.800 -0.021 0.000 2.511 69 G HA2 0.663 4.624 3.960 0.002 0.000 0.316 69 G HA3 0.663 4.624 3.960 0.002 0.000 0.316 69 G C -0.163 174.709 174.900 -0.046 0.000 1.210 69 G CA 0.232 45.309 45.100 -0.038 0.000 0.969 69 G HN 0.902 nan 8.290 nan 0.000 0.492 70 S N 1.970 117.624 115.700 -0.077 0.000 2.733 70 S HA 0.455 4.926 4.470 0.002 0.000 0.307 70 S C -2.626 171.887 174.600 -0.145 0.000 1.127 70 S CA -0.738 57.417 58.200 -0.075 0.000 1.097 70 S CB 1.963 65.133 63.200 -0.051 0.000 1.003 70 S HN 0.541 nan 8.310 nan 0.000 0.477 71 P HA 0.220 nan 4.420 nan 0.000 0.271 71 P C -0.526 176.750 177.300 -0.040 0.000 1.216 71 P CA -0.457 62.572 63.100 -0.118 0.000 0.776 71 P CB 0.200 31.900 31.700 -0.000 0.000 0.881 72 F N 1.146 121.167 119.950 0.118 0.000 2.629 72 F HA 0.070 4.598 4.527 0.002 0.000 0.369 72 F C 1.669 177.545 175.800 0.127 0.000 1.125 72 F CA 0.763 58.816 58.000 0.088 0.000 1.330 72 F CB -0.467 38.627 39.000 0.156 0.000 1.071 72 F HN 0.362 nan 8.300 nan 0.000 0.595 73 S N -0.901 114.840 115.700 0.068 0.000 3.041 73 S HA 0.326 4.797 4.470 0.002 0.000 0.250 73 S C -0.346 174.125 174.600 -0.215 0.000 0.898 73 S CA -0.014 58.202 58.200 0.027 0.000 1.100 73 S CB -0.306 62.946 63.200 0.087 0.000 1.149 73 S HN 0.802 nan 8.310 nan 0.000 0.540 74 T N -1.332 112.822 114.554 -0.667 0.000 2.923 74 T HA 0.640 4.991 4.350 0.002 0.000 0.311 74 T C 0.624 174.745 174.700 -0.965 0.000 1.183 74 T CA -0.838 60.925 62.100 -0.561 0.000 1.020 74 T CB 0.984 69.674 68.868 -0.295 0.000 1.165 74 T HN -0.066 nan 8.240 nan 0.000 0.482 75 L N 1.390 122.375 121.223 -0.396 0.000 2.081 75 L HA 0.008 4.349 4.340 0.002 0.000 0.212 75 L C 2.766 179.539 176.870 -0.161 0.000 1.080 75 L CA 1.914 56.680 54.840 -0.123 0.000 0.754 75 L CB -0.726 41.354 42.059 0.036 0.000 0.893 75 L HN 0.876 nan 8.230 nan 0.000 0.433 76 K N -0.112 120.173 120.400 -0.192 0.000 2.026 76 K HA -0.209 4.113 4.320 0.002 0.000 0.208 76 K C 2.006 178.475 176.600 -0.217 0.000 1.048 76 K CA 1.664 57.859 56.287 -0.153 0.000 0.929 76 K CB -0.035 32.390 32.500 -0.124 0.000 0.713 76 K HN 0.383 nan 8.250 nan 0.000 0.439 77 E N -0.408 119.581 120.200 -0.351 0.000 2.072 77 E HA -0.158 4.193 4.350 0.002 0.000 0.191 77 E C 1.944 178.290 176.600 -0.423 0.000 0.985 77 E CA 1.216 57.336 56.400 -0.466 0.000 0.801 77 E CB -0.152 29.254 29.700 -0.490 0.000 0.750 77 E HN 0.246 nan 8.360 nan 0.000 0.452 78 F N 1.013 120.845 119.950 -0.196 0.000 2.095 78 F HA -0.187 4.341 4.527 0.002 0.000 0.298 78 F C 2.220 177.930 175.800 -0.150 0.000 1.104 78 F CA 0.914 58.827 58.000 -0.145 0.000 1.232 78 F CB -0.978 37.991 39.000 -0.051 0.000 0.987 78 F HN 0.010 nan 8.300 nan 0.000 0.475 79 L N -0.377 120.882 121.223 0.059 0.000 2.083 79 L HA -0.207 4.134 4.340 0.002 0.000 0.209 79 L C 2.311 179.153 176.870 -0.047 0.000 1.083 79 L CA 1.417 56.260 54.840 0.005 0.000 0.752 79 L CB -0.537 41.524 42.059 0.003 0.000 0.899 79 L HN 0.199 nan 8.230 nan 0.000 0.433 80 E N -0.335 119.799 120.200 -0.109 0.000 2.208 80 E HA -0.159 4.192 4.350 0.002 0.000 0.193 80 E C 1.332 177.860 176.600 -0.121 0.000 0.988 80 E CA 1.029 57.355 56.400 -0.123 0.000 0.828 80 E CB 0.143 29.736 29.700 -0.178 0.000 0.763 80 E HN 0.538 nan 8.360 nan 0.000 0.478 81 N N -0.533 118.068 118.700 -0.165 0.000 2.332 81 N HA 0.125 4.866 4.740 0.002 0.000 0.190 81 N C -0.312 175.180 175.510 -0.031 0.000 1.117 81 N CA 0.084 53.072 53.050 -0.102 0.000 0.883 81 N CB 0.789 39.095 38.487 -0.301 0.000 1.089 81 N HN -0.037 nan 8.380 nan 0.000 0.480 82 A N 0.547 123.311 122.820 -0.093 0.000 2.477 82 A HA 0.267 4.588 4.320 0.002 0.000 0.246 82 A C 1.195 178.752 177.584 -0.046 0.000 1.078 82 A CA -0.088 51.842 52.037 -0.179 0.000 0.770 82 A CB 0.196 19.125 19.000 -0.117 0.000 1.011 82 A HN 0.331 nan 8.150 nan 0.000 0.494 83 S N 1.463 117.151 115.700 -0.020 0.000 2.501 83 S HA 0.057 4.528 4.470 0.002 0.000 0.220 83 S C 0.548 175.144 174.600 -0.006 0.000 0.997 83 S CA 0.364 58.615 58.200 0.085 0.000 0.919 83 S CB -0.470 62.863 63.200 0.222 0.000 0.778 83 S HN 0.470 nan 8.310 nan 0.000 0.523 84 V N 3.536 123.408 119.914 -0.069 0.000 2.585 84 V HA 0.157 4.278 4.120 0.002 0.000 0.296 84 V C 0.330 176.391 176.094 -0.055 0.000 1.035 84 V CA 0.051 62.295 62.300 -0.093 0.000 1.084 84 V CB 0.503 32.241 31.823 -0.142 0.000 0.953 84 V HN 0.445 nan 8.190 nan 0.000 0.483 85 E N 4.502 124.673 120.200 -0.048 0.000 2.242 85 E HA 0.490 4.841 4.350 0.002 0.000 0.275 85 E C -0.466 176.126 176.600 -0.013 0.000 1.002 85 E CA -0.495 55.891 56.400 -0.024 0.000 0.841 85 E CB 2.123 31.810 29.700 -0.022 0.000 1.109 85 E HN 0.888 nan 8.360 nan 0.000 0.394 86 E N -0.145 120.056 120.200 0.002 0.000 2.343 86 E HA 0.785 5.136 4.350 0.002 0.000 0.270 86 E C -1.448 175.164 176.600 0.019 0.000 0.895 86 E CA -1.272 55.138 56.400 0.018 0.000 0.767 86 E CB 2.010 31.730 29.700 0.032 0.000 1.248 86 E HN 0.388 nan 8.360 nan 0.000 0.440 87 A N 2.445 125.281 122.820 0.027 0.000 2.449 87 A HA 0.634 4.955 4.320 0.002 0.000 0.302 87 A C -2.600 175.005 177.584 0.035 0.000 1.048 87 A CA -1.560 50.489 52.037 0.019 0.000 0.708 87 A CB 0.955 19.953 19.000 -0.003 0.000 1.274 87 A HN 0.605 nan 8.150 nan 0.000 0.410 88 P HA 0.073 nan 4.420 nan 0.000 0.269 88 P C -1.065 176.238 177.300 0.004 0.000 1.209 88 P CA 0.227 63.353 63.100 0.042 0.000 0.776 88 P CB 0.266 31.983 31.700 0.029 0.000 0.876 89 Y N 2.025 122.226 120.300 -0.165 0.000 2.486 89 Y HA 0.139 4.690 4.550 0.002 0.000 0.348 89 Y C 1.423 177.162 175.900 -0.270 0.000 1.000 89 Y CA 0.786 58.683 58.100 -0.338 0.000 1.253 89 Y CB 0.509 38.451 38.460 -0.862 0.000 1.140 89 Y HN 0.476 nan 8.280 nan 0.000 0.526 90 T N 1.572 115.858 114.554 -0.447 0.000 3.174 90 T HA 0.169 4.520 4.350 0.002 0.000 0.252 90 T C 0.154 174.660 174.700 -0.323 0.000 0.984 90 T CA -0.314 61.625 62.100 -0.268 0.000 1.113 90 T CB 0.060 68.832 68.868 -0.159 0.000 1.088 90 T HN 0.399 nan 8.240 nan 0.000 0.442 91 K N 2.710 122.856 120.400 -0.423 0.000 2.156 91 K HA 0.540 4.861 4.320 0.002 0.000 0.250 91 K C -3.138 173.168 176.600 -0.490 0.000 0.955 91 K CA -2.300 53.789 56.287 -0.331 0.000 0.855 91 K CB 1.036 33.416 32.500 -0.200 0.000 1.101 91 K HN 0.041 nan 8.250 nan 0.000 0.434 92 P HA 0.157 nan 4.420 nan 0.000 0.271 92 P C -1.046 176.224 177.300 -0.050 0.000 1.220 92 P CA -0.050 63.009 63.100 -0.069 0.000 0.768 92 P CB 0.527 32.246 31.700 0.031 0.000 0.848 93 K N 1.336 121.797 120.400 0.102 0.000 2.259 93 K HA 0.439 4.760 4.320 0.002 0.000 0.249 93 K C 0.194 176.887 176.600 0.155 0.000 0.942 93 K CA -0.694 55.660 56.287 0.113 0.000 0.816 93 K CB 1.472 34.074 32.500 0.170 0.000 1.155 93 K HN 0.313 nan 8.250 nan 0.000 0.428 94 T N 2.133 116.751 114.554 0.107 0.000 2.860 94 T HA -0.010 4.341 4.350 0.002 0.000 0.299 94 T C 1.340 176.125 174.700 0.143 0.000 1.045 94 T CA -0.371 61.794 62.100 0.108 0.000 1.071 94 T CB 0.522 69.437 68.868 0.078 0.000 0.985 94 T HN 0.576 nan 8.240 nan 0.000 0.537 95 M N 1.616 121.311 119.600 0.159 0.000 2.082 95 M HA -0.146 4.335 4.480 0.002 0.000 0.258 95 M C 1.520 177.965 176.300 0.243 0.000 1.069 95 M CA 1.852 57.274 55.300 0.204 0.000 1.102 95 M CB -0.677 32.078 32.600 0.259 0.000 1.336 95 M HN 0.563 nan 8.290 nan 0.000 0.404 96 D N -0.439 120.100 120.400 0.232 0.000 2.104 96 D HA -0.199 4.443 4.640 0.002 0.000 0.194 96 D C 2.070 178.465 176.300 0.159 0.000 0.994 96 D CA 1.527 55.660 54.000 0.223 0.000 0.830 96 D CB -0.362 40.514 40.800 0.128 0.000 0.959 96 D HN 0.563 nan 8.370 nan 0.000 0.452 97 Q N -0.266 119.604 119.800 0.117 0.000 2.084 97 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 97 Q C 2.476 178.528 176.000 0.086 0.000 0.978 97 Q CA 0.713 56.568 55.803 0.086 0.000 0.844 97 Q CB -0.084 28.696 28.738 0.070 0.000 0.898 97 Q HN 0.323 nan 8.270 nan 0.000 0.426 98 L N -0.302 120.986 121.223 0.109 0.000 2.017 98 L HA -0.200 4.141 4.340 0.002 0.000 0.208 98 L C 2.372 179.265 176.870 0.037 0.000 1.073 98 L CA 0.711 55.602 54.840 0.086 0.000 0.745 98 L CB -0.330 41.792 42.059 0.104 0.000 0.894 98 L HN 0.345 nan 8.230 nan 0.000 0.432 99 M N -0.669 118.973 119.600 0.071 0.000 2.229 99 M HA -0.176 4.305 4.480 0.002 0.000 0.264 99 M C 2.050 178.373 176.300 0.039 0.000 1.063 99 M CA 1.509 56.837 55.300 0.047 0.000 1.114 99 M CB -0.958 31.759 32.600 0.194 0.000 1.387 99 M HN 0.243 nan 8.290 nan 0.000 0.420 100 E N -0.005 120.236 120.200 0.069 0.000 2.107 100 E HA -0.196 4.155 4.350 0.002 0.000 0.191 100 E C 1.648 178.247 176.600 -0.001 0.000 0.982 100 E CA 1.125 57.553 56.400 0.047 0.000 0.809 100 E CB -0.001 29.734 29.700 0.057 0.000 0.756 100 E HN 0.392 nan 8.360 nan 0.000 0.459 101 D N 0.650 121.046 120.400 -0.006 0.000 2.117 101 D HA -0.158 4.483 4.640 0.002 0.000 0.197 101 D C 1.900 178.158 176.300 -0.070 0.000 0.987 101 D CA 0.679 54.662 54.000 -0.027 0.000 0.829 101 D CB -0.093 40.705 40.800 -0.002 0.000 0.961 101 D HN 0.099 nan 8.370 nan 0.000 0.460 102 L N -0.069 121.097 121.223 -0.095 0.000 1.989 102 L HA -0.173 4.168 4.340 0.002 0.000 0.211 102 L C 2.330 179.074 176.870 -0.210 0.000 1.071 102 L CA 1.210 55.953 54.840 -0.163 0.000 0.749 102 L CB -0.339 41.519 42.059 -0.334 0.000 0.890 102 L HN 0.027 nan 8.230 nan 0.000 0.431 103 V N -0.016 119.803 119.914 -0.159 0.000 2.358 103 V HA -0.198 3.923 4.120 0.002 0.000 0.246 103 V C 2.664 178.696 176.094 -0.103 0.000 1.047 103 V CA 1.744 63.984 62.300 -0.098 0.000 1.035 103 V CB -1.139 30.691 31.823 0.012 0.000 0.658 103 V HN 0.652 nan 8.190 nan 0.000 0.452 104 G N -0.447 108.296 108.800 -0.095 0.000 2.422 104 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 104 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 104 G C 1.677 176.471 174.900 -0.176 0.000 1.146 104 G CA 1.541 46.581 45.100 -0.100 0.000 0.769 104 G HN 0.484 nan 8.290 nan 0.000 0.547 105 T N 1.271 115.669 114.554 -0.260 0.000 2.857 105 T HA 0.030 4.382 4.350 0.002 0.000 0.266 105 T C 2.425 176.743 174.700 -0.636 0.000 1.048 105 T CA 0.644 62.468 62.100 -0.459 0.000 1.139 105 T CB -0.132 68.400 68.868 -0.560 0.000 0.874 105 T HN 0.151 nan 8.240 nan 0.000 0.455 106 L N 0.714 121.616 121.223 -0.535 0.000 2.046 106 L HA -0.102 4.239 4.340 0.002 0.000 0.208 106 L C 2.738 179.451 176.870 -0.262 0.000 1.077 106 L CA 1.442 56.026 54.840 -0.427 0.000 0.747 106 L CB -0.534 41.397 42.059 -0.213 0.000 0.896 106 L HN 0.308 nan 8.230 nan 0.000 0.432 107 E N 0.114 120.209 120.200 -0.174 0.000 2.077 107 E HA -0.267 4.085 4.350 0.002 0.000 0.193 107 E C 2.224 178.756 176.600 -0.114 0.000 0.989 107 E CA 1.226 57.566 56.400 -0.100 0.000 0.800 107 E CB -0.199 29.467 29.700 -0.056 0.000 0.746 107 E HN 0.397 nan 8.360 nan 0.000 0.452 108 L N 0.945 122.075 121.223 -0.154 0.000 1.989 108 L HA -0.238 4.103 4.340 0.002 0.000 0.211 108 L C 2.264 179.049 176.870 -0.141 0.000 1.071 108 L CA 1.359 56.123 54.840 -0.127 0.000 0.749 108 L CB -0.148 41.824 42.059 -0.146 0.000 0.890 108 L HN 0.136 nan 8.230 nan 0.000 0.431 109 L N -0.485 120.566 121.223 -0.287 0.000 2.046 109 L HA -0.243 4.098 4.340 0.002 0.000 0.208 109 L C 2.855 179.482 176.870 -0.405 0.000 1.077 109 L CA 1.572 56.171 54.840 -0.402 0.000 0.747 109 L CB -0.662 41.005 42.059 -0.653 0.000 0.896 109 L HN 0.327 nan 8.230 nan 0.000 0.432 110 R N 0.312 120.649 120.500 -0.271 0.000 2.112 110 R HA -0.226 4.116 4.340 0.002 0.000 0.242 110 R C 1.856 178.172 176.300 0.028 0.000 1.137 110 R CA 2.339 58.378 56.100 -0.102 0.000 0.944 110 R CB -0.285 29.995 30.300 -0.033 0.000 0.857 110 R HN 0.368 nan 8.270 nan 0.000 0.435 111 D N 0.042 120.456 120.400 0.024 0.000 2.149 111 D HA -0.119 4.522 4.640 0.002 0.000 0.201 111 D C 1.833 178.221 176.300 0.146 0.000 0.972 111 D CA 1.134 55.176 54.000 0.071 0.000 0.835 111 D CB -0.178 40.647 40.800 0.041 0.000 0.966 111 D HN 0.449 nan 8.370 nan 0.000 0.476 112 E N -0.165 120.154 120.200 0.199 0.000 2.077 112 E HA -0.169 4.182 4.350 0.002 0.000 0.193 112 E C 2.014 178.987 176.600 0.622 0.000 0.989 112 E CA 0.661 57.289 56.400 0.379 0.000 0.800 112 E CB -0.134 29.791 29.700 0.375 0.000 0.746 112 E HN 0.328 nan 8.360 nan 0.000 0.452 113 Y N 1.172 121.669 120.300 0.329 0.000 2.224 113 Y HA -0.209 4.343 4.550 0.002 0.000 0.289 113 Y C 2.546 178.509 175.900 0.105 0.000 1.146 113 Y CA 1.143 59.441 58.100 0.330 0.000 1.182 113 Y CB -0.827 37.804 38.460 0.285 0.000 0.983 113 Y HN 0.075 nan 8.280 nan 0.000 0.524 114 Q N 0.776 120.725 119.800 0.249 0.000 2.061 114 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 114 Q C 1.992 178.006 176.000 0.024 0.000 0.984 114 Q CA 2.148 58.016 55.803 0.108 0.000 0.846 114 Q CB -0.354 28.438 28.738 0.090 0.000 0.902 114 Q HN 0.594 nan 8.270 nan 0.000 0.421 115 Q N -0.997 118.823 119.800 0.034 0.000 2.061 115 Q HA -0.115 4.226 4.340 0.002 0.000 0.204 115 Q C 2.081 177.932 176.000 -0.249 0.000 0.984 115 Q CA 1.289 57.064 55.803 -0.046 0.000 0.846 115 Q CB -0.555 28.202 28.738 0.032 0.000 0.902 115 Q HN 0.570 nan 8.270 nan 0.000 0.421 116 G N 1.275 109.753 108.800 -0.536 0.000 2.440 116 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 116 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 116 G C 1.433 176.003 174.900 -0.550 0.000 1.154 116 G CA 0.790 45.160 45.100 -1.216 0.000 0.767 116 G HN 0.229 nan 8.290 nan 0.000 0.552 117 I N 0.416 120.821 120.570 -0.274 0.000 2.226 117 I HA -0.132 4.039 4.170 0.002 0.000 0.245 117 I C 2.769 178.809 176.117 -0.129 0.000 1.100 117 I CA 1.245 62.456 61.300 -0.149 0.000 1.374 117 I CB -0.155 37.814 38.000 -0.052 0.000 1.057 117 I HN 0.244 nan 8.210 nan 0.000 0.413 118 E N 0.316 120.444 120.200 -0.120 0.000 2.047 118 E HA -0.239 4.112 4.350 0.002 0.000 0.191 118 E C 2.088 178.624 176.600 -0.107 0.000 0.987 118 E CA 1.077 57.423 56.400 -0.090 0.000 0.799 118 E CB -0.173 29.488 29.700 -0.065 0.000 0.752 118 E HN 0.280 nan 8.360 nan 0.000 0.449 119 L N 1.245 122.374 121.223 -0.156 0.000 2.012 119 L HA -0.190 4.151 4.340 0.002 0.000 0.210 119 L C 2.476 179.267 176.870 -0.131 0.000 1.073 119 L CA 2.502 57.253 54.840 -0.148 0.000 0.748 119 L CB -0.984 40.950 42.059 -0.209 0.000 0.891 119 L HN 0.223 nan 8.230 nan 0.000 0.431 120 T N -3.904 110.551 114.554 -0.165 0.000 2.915 120 T HA -0.174 4.177 4.350 0.002 0.000 0.269 120 T C 1.648 176.297 174.700 -0.085 0.000 1.071 120 T CA 1.146 63.175 62.100 -0.119 0.000 1.132 120 T CB -0.690 68.098 68.868 -0.132 0.000 0.878 120 T HN 0.504 nan 8.240 nan 0.000 0.479 121 D N 1.446 121.795 120.400 -0.084 0.000 2.097 121 D HA -0.075 4.567 4.640 0.002 0.000 0.197 121 D C 2.196 178.466 176.300 -0.049 0.000 0.984 121 D CA 1.159 55.122 54.000 -0.061 0.000 0.826 121 D CB -0.160 40.607 40.800 -0.056 0.000 0.973 121 D HN 0.402 nan 8.370 nan 0.000 0.460 122 K N -0.058 120.312 120.400 -0.051 0.000 2.097 122 K HA -0.067 4.254 4.320 0.002 0.000 0.205 122 K C 2.113 178.692 176.600 -0.035 0.000 1.050 122 K CA 1.101 57.364 56.287 -0.039 0.000 0.938 122 K CB -0.036 32.441 32.500 -0.038 0.000 0.718 122 K HN 0.275 nan 8.250 nan 0.000 0.442 123 E N -0.399 119.777 120.200 -0.040 0.000 2.418 123 E HA -0.055 4.296 4.350 0.002 0.000 0.197 123 E C 0.782 177.363 176.600 -0.031 0.000 1.026 123 E CA 0.447 56.827 56.400 -0.033 0.000 0.862 123 E CB 0.137 29.816 29.700 -0.035 0.000 0.799 123 E HN 0.517 nan 8.360 nan 0.000 0.518 124 G N 2.585 111.364 108.800 -0.035 0.000 2.143 124 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 124 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 124 G C -0.014 174.866 174.900 -0.033 0.000 0.991 124 G CA 0.381 45.462 45.100 -0.032 0.000 0.689 124 G HN 0.276 nan 8.290 nan 0.000 0.522 125 D N 0.628 121.005 120.400 -0.039 0.000 2.517 125 D HA 0.231 4.872 4.640 0.002 0.000 0.220 125 D C 1.616 177.887 176.300 -0.048 0.000 1.158 125 D CA -0.439 53.538 54.000 -0.039 0.000 0.992 125 D CB -0.475 40.302 40.800 -0.039 0.000 1.058 125 D HN 0.310 nan 8.370 nan 0.000 0.516 126 N N 1.706 120.380 118.700 -0.044 0.000 2.120 126 N HA -0.126 4.616 4.740 0.002 0.000 0.188 126 N C 1.783 177.259 175.510 -0.057 0.000 1.024 126 N CA 0.756 53.777 53.050 -0.048 0.000 0.852 126 N CB 0.306 38.769 38.487 -0.039 0.000 1.003 126 N HN 0.253 nan 8.380 nan 0.000 0.424 127 V N 1.529 121.411 119.914 -0.053 0.000 2.255 127 V HA -0.221 3.900 4.120 0.002 0.000 0.247 127 V C 2.331 178.376 176.094 -0.081 0.000 1.051 127 V CA 1.888 64.151 62.300 -0.061 0.000 1.018 127 V CB -0.978 30.818 31.823 -0.046 0.000 0.641 127 V HN 0.349 nan 8.190 nan 0.000 0.445 128 T N -0.040 114.472 114.554 -0.070 0.000 2.821 128 T HA -0.195 4.156 4.350 0.002 0.000 0.267 128 T C 1.904 176.536 174.700 -0.112 0.000 1.046 128 T CA 1.536 63.588 62.100 -0.080 0.000 1.139 128 T CB -0.515 68.327 68.868 -0.044 0.000 0.871 128 T HN 0.551 nan 8.240 nan 0.000 0.454 129 N N 1.176 119.816 118.700 -0.100 0.000 2.036 129 N HA -0.201 4.541 4.740 0.002 0.000 0.195 129 N C 1.316 176.759 175.510 -0.112 0.000 1.037 129 N CA 1.802 54.789 53.050 -0.104 0.000 0.855 129 N CB -0.193 38.244 38.487 -0.083 0.000 1.033 129 N HN 0.204 nan 8.380 nan 0.000 0.423 130 D N 0.519 120.853 120.400 -0.110 0.000 2.178 130 D HA -0.112 4.529 4.640 0.002 0.000 0.202 130 D C 1.928 178.112 176.300 -0.193 0.000 0.974 130 D CA 0.469 54.398 54.000 -0.118 0.000 0.841 130 D CB -0.206 40.538 40.800 -0.094 0.000 0.953 130 D HN 0.414 nan 8.370 nan 0.000 0.478 131 M N -0.270 119.176 119.600 -0.256 0.000 2.077 131 M HA -0.172 4.309 4.480 0.002 0.000 0.261 131 M C 1.530 177.396 176.300 -0.724 0.000 1.070 131 M CA 1.107 56.112 55.300 -0.490 0.000 1.125 131 M CB 0.020 32.375 32.600 -0.408 0.000 1.339 131 M HN -0.025 nan 8.290 nan 0.000 0.409 132 L N 0.931 121.917 121.223 -0.394 0.000 2.079 132 L HA -0.170 4.171 4.340 0.002 0.000 0.210 132 L C 2.238 179.091 176.870 -0.029 0.000 1.081 132 L CA 1.759 56.483 54.840 -0.194 0.000 0.752 132 L CB -1.021 40.970 42.059 -0.114 0.000 0.896 132 L HN 0.394 nan 8.230 nan 0.000 0.433 133 I N -1.005 119.521 120.570 -0.072 0.000 2.179 133 I HA -0.307 3.864 4.170 0.002 0.000 0.242 133 I C 2.505 178.636 176.117 0.022 0.000 1.088 133 I CA 1.247 62.546 61.300 -0.001 0.000 1.357 133 I CB -0.461 37.521 38.000 -0.029 0.000 1.051 133 I HN 0.217 nan 8.210 nan 0.000 0.409 134 A N 0.605 123.383 122.820 -0.071 0.000 1.969 134 A HA -0.170 4.152 4.320 0.002 0.000 0.218 134 A C 2.030 179.715 177.584 0.169 0.000 1.169 134 A CA 1.342 53.371 52.037 -0.014 0.000 0.635 134 A CB -0.718 18.224 19.000 -0.098 0.000 0.810 134 A HN 0.315 nan 8.150 nan 0.000 0.445 135 F N 0.161 120.189 119.950 0.131 0.000 2.146 135 F HA -0.049 4.480 4.527 0.002 0.000 0.298 135 F C 2.178 178.130 175.800 0.253 0.000 1.096 135 F CA 1.212 59.342 58.000 0.217 0.000 1.275 135 F CB -0.838 38.398 39.000 0.393 0.000 1.008 135 F HN 0.232 nan 8.300 nan 0.000 0.480 136 K N 0.358 121.033 120.400 0.458 0.000 2.057 136 K HA -0.114 4.207 4.320 0.002 0.000 0.207 136 K C 2.302 179.022 176.600 0.200 0.000 1.049 136 K CA 1.118 57.587 56.287 0.304 0.000 0.931 136 K CB -0.282 32.374 32.500 0.259 0.000 0.714 136 K HN 0.122 nan 8.250 nan 0.000 0.440 137 A N 0.595 123.512 122.820 0.161 0.000 1.884 137 A HA -0.276 4.046 4.320 0.002 0.000 0.219 137 A C 2.204 179.852 177.584 0.107 0.000 1.197 137 A CA 2.562 54.665 52.037 0.109 0.000 0.637 137 A CB -1.216 17.831 19.000 0.078 0.000 0.827 137 A HN 0.472 nan 8.150 nan 0.000 0.450 138 S N -0.766 115.006 115.700 0.120 0.000 2.368 138 S HA -0.084 4.387 4.470 0.002 0.000 0.224 138 S C 1.928 176.596 174.600 0.113 0.000 1.029 138 S CA 1.258 59.489 58.200 0.051 0.000 0.988 138 S CB -0.563 62.665 63.200 0.047 0.000 0.838 138 S HN 0.462 nan 8.310 nan 0.000 0.462 139 I N 1.666 122.388 120.570 0.253 0.000 2.208 139 I HA -0.181 3.990 4.170 0.002 0.000 0.245 139 I C 2.117 178.380 176.117 0.242 0.000 1.097 139 I CA 1.504 62.998 61.300 0.323 0.000 1.363 139 I CB -0.442 37.685 38.000 0.211 0.000 1.051 139 I HN 0.272 nan 8.210 nan 0.000 0.413 140 D N 0.744 121.252 120.400 0.180 0.000 2.144 140 D HA -0.206 4.435 4.640 0.002 0.000 0.199 140 D C 2.079 178.518 176.300 0.232 0.000 0.984 140 D CA 1.161 55.264 54.000 0.172 0.000 0.834 140 D CB -0.188 40.688 40.800 0.127 0.000 0.955 140 D HN 0.292 nan 8.370 nan 0.000 0.465 141 K N -0.142 120.378 120.400 0.201 0.000 2.057 141 K HA -0.153 4.168 4.320 0.002 0.000 0.206 141 K C 2.063 178.810 176.600 0.245 0.000 1.050 141 K CA 0.973 57.426 56.287 0.277 0.000 0.935 141 K CB 0.053 32.632 32.500 0.131 0.000 0.715 141 K HN 0.173 nan 8.250 nan 0.000 0.439 142 H N 0.642 119.873 119.070 0.268 0.000 2.352 142 H HA -0.119 4.438 4.556 0.002 0.000 0.299 142 H C 2.210 177.744 175.328 0.343 0.000 1.097 142 H CA 1.617 57.856 56.048 0.318 0.000 1.311 142 H CB -0.227 29.767 29.762 0.386 0.000 1.377 142 H HN 0.229 nan 8.280 nan 0.000 0.504 143 I N -0.244 120.558 120.570 0.388 0.000 2.142 143 I HA -0.292 3.879 4.170 0.002 0.000 0.240 143 I C 2.688 178.986 176.117 0.302 0.000 1.078 143 I CA 1.349 62.827 61.300 0.296 0.000 1.343 143 I CB -0.372 37.752 38.000 0.206 0.000 1.046 143 I HN 0.285 nan 8.210 nan 0.000 0.405 144 W N 2.010 123.396 121.300 0.144 0.000 2.301 144 W HA -0.307 4.354 4.660 0.001 0.000 0.325 144 W C 2.334 178.918 176.519 0.109 0.000 1.250 144 W CA 1.798 59.206 57.345 0.103 0.000 1.261 144 W CB -0.693 28.806 29.460 0.065 0.000 1.157 144 W HN 0.023 nan 8.180 nan 0.000 0.473 145 M N -0.799 118.492 119.600 -0.516 0.000 2.086 145 M HA -0.157 4.324 4.480 0.002 0.000 0.261 145 M C 2.203 178.263 176.300 -0.400 0.000 1.067 145 M CA 1.888 56.692 55.300 -0.828 0.000 1.116 145 M CB -1.011 31.112 32.600 -0.795 0.000 1.348 145 M HN -0.026 nan 8.290 nan 0.000 0.407 146 F N 0.658 120.564 119.950 -0.073 0.000 2.186 146 F HA -0.130 4.398 4.527 0.002 0.000 0.299 146 F C 2.481 178.344 175.800 0.106 0.000 1.090 146 F CA 1.108 59.118 58.000 0.018 0.000 1.307 146 F CB -0.426 38.573 39.000 -0.002 0.000 1.019 146 F HN -0.022 nan 8.300 nan 0.000 0.489 147 K N 0.353 120.893 120.400 0.234 0.000 2.063 147 K HA -0.134 4.187 4.320 0.002 0.000 0.208 147 K C 2.338 179.026 176.600 0.147 0.000 1.048 147 K CA 1.271 57.671 56.287 0.190 0.000 0.928 147 K CB -0.940 31.671 32.500 0.183 0.000 0.713 147 K HN 0.262 nan 8.250 nan 0.000 0.442 148 A N 1.139 124.010 122.820 0.084 0.000 1.908 148 A HA -0.196 4.125 4.320 0.002 0.000 0.218 148 A C 2.093 179.711 177.584 0.058 0.000 1.181 148 A CA 1.465 53.533 52.037 0.051 0.000 0.627 148 A CB -0.828 18.141 19.000 -0.051 0.000 0.818 148 A HN 0.347 nan 8.150 nan 0.000 0.445 149 F N 0.590 120.491 119.950 -0.083 0.000 2.120 149 F HA -0.151 4.378 4.527 0.003 0.000 0.300 149 F C 1.579 177.390 175.800 0.017 0.000 1.095 149 F CA 1.826 59.798 58.000 -0.047 0.000 1.249 149 F CB -0.189 38.771 39.000 -0.066 0.000 0.995 149 F HN 0.127 nan 8.300 nan 0.000 0.480 150 L N 0.205 121.503 121.223 0.125 0.000 2.610 150 L HA 0.182 4.523 4.340 0.002 0.000 0.232 150 L C 1.583 178.444 176.870 -0.014 0.000 1.149 150 L CA 0.563 55.427 54.840 0.039 0.000 0.872 150 L CB -1.120 41.041 42.059 0.170 0.000 0.992 150 L HN 0.456 nan 8.230 nan 0.000 0.447 151 G N 0.563 109.350 108.800 -0.022 0.000 2.176 151 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 151 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 151 G C 0.149 175.069 174.900 0.033 0.000 1.024 151 G CA 0.166 45.261 45.100 -0.008 0.000 0.755 151 G HN 0.405 nan 8.290 nan 0.000 0.507 152 K N -0.441 119.998 120.400 0.064 0.000 2.340 152 K HA 0.783 5.104 4.320 0.002 0.000 0.244 152 K C 0.492 177.157 176.600 0.109 0.000 0.973 152 K CA -0.342 55.992 56.287 0.078 0.000 0.828 152 K CB 1.980 34.529 32.500 0.081 0.000 1.226 152 K HN 0.473 nan 8.250 nan 0.000 0.437 153 A N 1.696 124.576 122.820 0.100 0.000 2.386 153 A HA 0.240 4.561 4.320 0.002 0.000 0.248 153 A C -1.822 175.847 177.584 0.142 0.000 1.082 153 A CA -1.080 51.029 52.037 0.120 0.000 0.789 153 A CB -0.192 18.857 19.000 0.082 0.000 1.025 153 A HN 0.443 nan 8.150 nan 0.000 0.490 154 P HA -0.099 nan 4.420 nan 0.000 0.218 154 P C 0.594 177.973 177.300 0.132 0.000 1.148 154 P CA 1.240 64.460 63.100 0.199 0.000 0.822 154 P CB 0.055 31.890 31.700 0.226 0.000 0.784 155 L N -1.639 119.642 121.223 0.096 0.000 2.857 155 L HA 0.240 4.582 4.340 0.002 0.000 0.249 155 L C 1.231 178.135 176.870 0.057 0.000 1.172 155 L CA -0.378 54.504 54.840 0.069 0.000 0.980 155 L CB -0.338 41.753 42.059 0.053 0.000 1.299 155 L HN 0.081 nan 8.230 nan 0.000 0.535 156 E N 0.000 120.238 120.200 0.063 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.730 29.700 0.050 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440