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 3ipm_1_U DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.139 121.636 120.500 -0.005 0.000 2.127 5 R HA -0.202 4.138 4.340 -0.000 0.000 0.228 5 R C 1.965 178.261 176.300 -0.007 0.000 1.125 5 R CA 2.322 58.418 56.100 -0.006 0.000 0.904 5 R CB -0.739 29.557 30.300 -0.006 0.000 0.831 5 R HN 0.748 nan 8.270 nan 0.000 0.431 6 A N 1.219 124.035 122.820 -0.007 0.000 2.023 6 A HA -0.297 4.023 4.320 -0.000 0.000 0.223 6 A C 2.382 179.963 177.584 -0.006 0.000 1.180 6 A CA 2.239 54.272 52.037 -0.007 0.000 0.659 6 A CB -0.952 18.044 19.000 -0.007 0.000 0.817 6 A HN 0.550 nan 8.150 nan 0.000 0.466 7 A N -0.791 122.026 122.820 -0.005 0.000 1.898 7 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 7 A C 2.191 179.772 177.584 -0.004 0.000 1.181 7 A CA 1.367 53.402 52.037 -0.003 0.000 0.620 7 A CB -0.517 18.481 19.000 -0.002 0.000 0.819 7 A HN 0.495 nan 8.150 nan 0.000 0.442 8 L N -0.380 120.840 121.223 -0.006 0.000 1.989 8 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 8 L C 2.550 179.412 176.870 -0.012 0.000 1.071 8 L CA 1.632 56.466 54.840 -0.009 0.000 0.749 8 L CB -0.458 41.594 42.059 -0.011 0.000 0.890 8 L HN 0.428 nan 8.230 nan 0.000 0.431 9 I N -0.733 119.830 120.570 -0.012 0.000 2.127 9 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 9 I C 2.642 178.754 176.117 -0.009 0.000 1.075 9 I CA 1.409 62.700 61.300 -0.014 0.000 1.334 9 I CB -0.360 37.632 38.000 -0.013 0.000 1.040 9 I HN 0.362 nan 8.210 nan 0.000 0.405 10 Q N 1.608 121.405 119.800 -0.004 0.000 2.014 10 Q HA -0.271 4.069 4.340 -0.000 0.000 0.207 10 Q C 1.980 177.983 176.000 0.006 0.000 0.993 10 Q CA 2.041 57.846 55.803 0.002 0.000 0.850 10 Q CB -0.517 28.222 28.738 0.002 0.000 0.916 10 Q HN 0.333 nan 8.270 nan 0.000 0.417 11 N N -0.252 118.450 118.700 0.004 0.000 2.132 11 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 11 N C 1.673 177.189 175.510 0.010 0.000 1.015 11 N CA 1.451 54.505 53.050 0.007 0.000 0.864 11 N CB -0.279 38.210 38.487 0.002 0.000 1.006 11 N HN 0.343 nan 8.380 nan 0.000 0.430 12 L N 0.966 122.186 121.223 -0.006 0.000 2.007 12 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 12 L C 2.440 179.317 176.870 0.011 0.000 1.073 12 L CA 1.022 55.849 54.840 -0.023 0.000 0.744 12 L CB -0.273 41.754 42.059 -0.054 0.000 0.898 12 L HN 0.163 nan 8.230 nan 0.000 0.435 13 R N -0.085 120.424 120.500 0.015 0.000 2.154 13 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 13 R C 1.746 178.090 176.300 0.074 0.000 1.155 13 R CA 1.650 57.776 56.100 0.043 0.000 0.979 13 R CB -0.521 29.794 30.300 0.026 0.000 0.869 13 R HN 0.493 nan 8.270 nan 0.000 0.452 14 D N 0.420 120.856 120.400 0.059 0.000 2.078 14 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 14 D C 2.074 178.428 176.300 0.090 0.000 0.990 14 D CA 2.043 56.080 54.000 0.060 0.000 0.827 14 D CB -0.413 40.411 40.800 0.041 0.000 0.975 14 D HN 0.236 nan 8.370 nan 0.000 0.451 15 S N -0.748 115.030 115.700 0.130 0.000 2.440 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.238 15 S C 0.668 175.438 174.600 0.283 0.000 1.010 15 S CA 0.736 59.053 58.200 0.195 0.000 0.972 15 S CB -0.387 62.961 63.200 0.247 0.000 0.774 15 S HN 0.181 nan 8.310 nan 0.000 0.501 16 Y N 1.873 122.168 120.300 -0.008 0.000 2.837 16 Y HA 0.550 5.100 4.550 -0.000 0.000 0.356 16 Y C 0.572 176.473 175.900 0.001 0.000 1.035 16 Y CA -1.207 56.888 58.100 -0.008 0.000 1.165 16 Y CB 0.587 39.040 38.460 -0.013 0.000 1.147 16 Y HN 0.152 nan 8.280 nan 0.000 0.628 17 T N -0.344 114.249 114.554 0.065 0.000 2.862 17 T HA 0.105 4.455 4.350 -0.000 0.000 0.276 17 T C 1.496 176.231 174.700 0.057 0.000 0.974 17 T CA -0.283 61.851 62.100 0.058 0.000 0.966 17 T CB 1.085 69.974 68.868 0.034 0.000 1.072 17 T HN 0.604 nan 8.240 nan 0.000 0.538 18 E N 0.399 120.646 120.200 0.079 0.000 2.049 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 18 E C 2.052 178.722 176.600 0.117 0.000 1.007 18 E CA 2.417 58.888 56.400 0.117 0.000 0.809 18 E CB -0.809 28.957 29.700 0.109 0.000 0.749 18 E HN 0.904 nan 8.360 nan 0.000 0.450 19 T N -1.428 113.167 114.554 0.067 0.000 2.946 19 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 19 T C 2.074 176.772 174.700 -0.004 0.000 1.104 19 T CA 1.442 63.589 62.100 0.078 0.000 1.114 19 T CB -0.180 68.705 68.868 0.029 0.000 0.867 19 T HN -0.042 nan 8.240 nan 0.000 0.513 20 S N 1.995 117.673 115.700 -0.037 0.000 2.362 20 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 20 S C 2.561 177.078 174.600 -0.138 0.000 1.032 20 S CA 1.114 59.233 58.200 -0.134 0.000 0.973 20 S CB -0.380 62.695 63.200 -0.209 0.000 0.849 20 S HN 0.853 nan 8.310 nan 0.000 0.465 21 S N 1.542 117.223 115.700 -0.031 0.000 2.395 21 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 21 S C 1.659 176.255 174.600 -0.007 0.000 1.027 21 S CA 0.418 58.629 58.200 0.018 0.000 0.965 21 S CB -0.711 62.614 63.200 0.208 0.000 0.812 21 S HN 0.390 nan 8.310 nan 0.000 0.482 22 F N 3.593 123.450 119.950 -0.156 0.000 2.171 22 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 22 F C 2.465 178.037 175.800 -0.381 0.000 1.090 22 F CA 0.388 58.157 58.000 -0.386 0.000 1.293 22 F CB -1.198 37.615 39.000 -0.313 0.000 1.013 22 F HN 0.285 nan 8.300 nan 0.000 0.486 23 A N 0.115 122.694 122.820 -0.401 0.000 1.883 23 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 23 A C 2.393 179.685 177.584 -0.488 0.000 1.186 23 A CA 2.239 53.986 52.037 -0.485 0.000 0.624 23 A CB -1.448 17.359 19.000 -0.322 0.000 0.822 23 A HN 0.254 nan 8.150 nan 0.000 0.444 24 V N 0.607 120.228 119.914 -0.487 0.000 2.324 24 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 24 V C 2.425 177.968 176.094 -0.920 0.000 1.060 24 V CA 1.844 63.715 62.300 -0.715 0.000 1.042 24 V CB -0.730 30.632 31.823 -0.768 0.000 0.650 24 V HN 0.528 nan 8.190 nan 0.000 0.450 25 I N 0.195 120.360 120.570 -0.676 0.000 2.226 25 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 25 I C 2.538 178.495 176.117 -0.266 0.000 1.100 25 I CA 1.655 62.697 61.300 -0.430 0.000 1.374 25 I CB -1.107 36.640 38.000 -0.422 0.000 1.057 25 I HN 0.508 nan 8.210 nan 0.000 0.413 26 E N 0.488 120.441 120.200 -0.413 0.000 2.051 26 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 26 E C 1.981 178.476 176.600 -0.176 0.000 0.991 26 E CA 1.170 57.376 56.400 -0.322 0.000 0.799 26 E CB -0.202 29.214 29.700 -0.474 0.000 0.748 26 E HN 0.290 nan 8.360 nan 0.000 0.449 27 E N 0.419 120.491 120.200 -0.214 0.000 2.209 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 27 E C 1.392 178.050 176.600 0.096 0.000 0.993 27 E CA 1.090 57.431 56.400 -0.098 0.000 0.819 27 E CB -0.153 29.453 29.700 -0.157 0.000 0.745 27 E HN 0.333 nan 8.360 nan 0.000 0.477 28 W N 0.036 121.277 121.300 -0.098 0.000 2.443 28 W HA 0.228 4.888 4.660 -0.000 0.000 0.296 28 W C 2.320 178.807 176.519 -0.053 0.000 1.202 28 W CA 0.959 58.265 57.345 -0.065 0.000 1.312 28 W CB -1.191 28.236 29.460 -0.054 0.000 1.120 28 W HN 0.211 nan 8.180 nan 0.000 0.536 29 A N -0.281 122.642 122.820 0.171 0.000 2.066 29 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 29 A C 1.825 179.434 177.584 0.042 0.000 1.157 29 A CA 1.801 53.886 52.037 0.081 0.000 0.670 29 A CB -0.642 18.385 19.000 0.044 0.000 0.804 29 A HN 0.068 nan 8.150 nan 0.000 0.453 30 A N -1.047 121.792 122.820 0.032 0.000 3.469 30 A HA 0.525 4.845 4.320 -0.000 0.000 0.198 30 A C 2.166 179.764 177.584 0.023 0.000 2.008 30 A CA 0.799 52.842 52.037 0.009 0.000 1.746 30 A CB -1.349 17.637 19.000 -0.022 0.000 1.237 30 A HN 0.727 nan 8.150 nan 0.000 0.358 31 G N -0.551 108.259 108.800 0.016 0.000 2.681 31 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 31 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 31 G C 1.483 176.407 174.900 0.040 0.000 1.210 31 G CA 2.508 47.621 45.100 0.022 0.000 0.783 31 G HN 0.573 nan 8.290 nan 0.000 0.609 32 T N 1.439 116.040 114.554 0.078 0.000 2.564 32 T HA -0.227 4.122 4.350 -0.000 0.000 0.264 32 T C 2.378 177.092 174.700 0.024 0.000 1.100 32 T CA 1.559 63.705 62.100 0.076 0.000 1.171 32 T CB -0.507 68.462 68.868 0.167 0.000 0.863 32 T HN 0.190 nan 8.240 nan 0.000 0.430 33 L N 0.371 121.608 121.223 0.022 0.000 2.051 33 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 33 L C 2.957 179.832 176.870 0.008 0.000 1.076 33 L CA 1.541 56.382 54.840 0.002 0.000 0.758 33 L CB -0.553 41.512 42.059 0.010 0.000 0.890 33 L HN 0.275 nan 8.230 nan 0.000 0.433 34 Q N -0.228 119.580 119.800 0.014 0.000 1.975 34 Q HA -0.275 4.065 4.340 -0.000 0.000 0.205 34 Q C 2.057 178.067 176.000 0.016 0.000 0.990 34 Q CA 2.010 57.821 55.803 0.013 0.000 0.845 34 Q CB -0.316 28.430 28.738 0.013 0.000 0.913 34 Q HN 0.284 nan 8.270 nan 0.000 0.420 35 E N 0.332 120.543 120.200 0.019 0.000 2.086 35 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 35 E C 1.679 178.295 176.600 0.028 0.000 1.012 35 E CA 1.535 57.949 56.400 0.023 0.000 0.812 35 E CB -0.451 29.264 29.700 0.024 0.000 0.743 35 E HN 0.442 nan 8.360 nan 0.000 0.453 36 I N 0.523 121.105 120.570 0.020 0.000 2.068 36 I HA -0.323 3.847 4.170 -0.000 0.000 0.238 36 I C 2.677 178.815 176.117 0.035 0.000 1.046 36 I CA 2.097 63.414 61.300 0.028 0.000 1.306 36 I CB -0.557 37.446 38.000 0.004 0.000 1.023 36 I HN 0.280 nan 8.210 nan 0.000 0.399 37 E N 0.957 121.170 120.200 0.021 0.000 2.204 37 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 37 E C 2.216 178.828 176.600 0.020 0.000 0.990 37 E CA 1.123 57.533 56.400 0.017 0.000 0.821 37 E CB -0.158 29.549 29.700 0.011 0.000 0.750 37 E HN 0.570 nan 8.360 nan 0.000 0.477 38 G N 1.377 110.191 108.800 0.023 0.000 2.421 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 38 G C 1.574 176.491 174.900 0.029 0.000 1.171 38 G CA 0.771 45.885 45.100 0.024 0.000 0.775 38 G HN 0.246 nan 8.290 nan 0.000 0.543 39 I N 1.365 121.960 120.570 0.042 0.000 2.394 39 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 39 I C 3.273 179.406 176.117 0.026 0.000 1.136 39 I CA 0.729 62.059 61.300 0.050 0.000 1.425 39 I CB -0.228 37.833 38.000 0.101 0.000 1.079 39 I HN 0.256 nan 8.210 nan 0.000 0.425 40 A N 1.119 123.951 122.820 0.021 0.000 1.851 40 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 40 A C 2.325 179.912 177.584 0.005 0.000 1.195 40 A CA 1.595 53.634 52.037 0.002 0.000 0.622 40 A CB -0.406 18.598 19.000 0.006 0.000 0.831 40 A HN 0.196 nan 8.150 nan 0.000 0.444 41 K N -0.146 120.261 120.400 0.012 0.000 2.097 41 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 41 K C 2.271 178.882 176.600 0.018 0.000 1.049 41 K CA 1.320 57.616 56.287 0.014 0.000 0.933 41 K CB -0.850 31.658 32.500 0.014 0.000 0.717 41 K HN 0.477 nan 8.250 nan 0.000 0.442 42 A N 1.454 124.285 122.820 0.018 0.000 1.883 42 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 42 A C 2.426 180.021 177.584 0.019 0.000 1.186 42 A CA 2.295 54.344 52.037 0.020 0.000 0.624 42 A CB -0.600 18.414 19.000 0.023 0.000 0.822 42 A HN 0.319 nan 8.150 nan 0.000 0.444 43 A N -0.768 122.055 122.820 0.005 0.000 1.874 43 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 43 A C 2.152 179.758 177.584 0.038 0.000 1.189 43 A CA 1.421 53.454 52.037 -0.007 0.000 0.615 43 A CB -0.981 17.979 19.000 -0.068 0.000 0.830 43 A HN 0.422 nan 8.150 nan 0.000 0.443 44 V N 0.340 120.276 119.914 0.037 0.000 2.439 44 V HA -0.320 3.800 4.120 -0.000 0.000 0.253 44 V C 2.457 178.602 176.094 0.085 0.000 1.074 44 V CA 2.561 64.906 62.300 0.075 0.000 1.076 44 V CB -0.662 31.184 31.823 0.039 0.000 0.664 44 V HN 0.775 nan 8.190 nan 0.000 0.461 45 E N -0.184 120.051 120.200 0.058 0.000 2.057 45 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 45 E C 2.285 178.924 176.600 0.065 0.000 0.969 45 E CA 0.802 57.228 56.400 0.045 0.000 0.812 45 E CB -0.203 29.514 29.700 0.029 0.000 0.777 45 E HN 0.479 nan 8.360 nan 0.000 0.455 46 A N 1.005 123.864 122.820 0.065 0.000 2.093 46 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 46 A C 1.914 179.572 177.584 0.122 0.000 1.162 46 A CA 1.929 54.008 52.037 0.070 0.000 0.655 46 A CB -1.059 17.968 19.000 0.046 0.000 0.805 46 A HN 0.570 nan 8.150 nan 0.000 0.461 47 H N -0.692 118.381 119.070 0.004 0.000 2.256 47 H HA -0.033 4.522 4.556 -0.000 0.000 0.299 47 H C 2.384 177.723 175.328 0.018 0.000 1.071 47 H CA 1.162 57.213 56.048 0.006 0.000 1.280 47 H CB -0.079 29.679 29.762 -0.007 0.000 1.370 47 H HN 0.445 nan 8.280 nan 0.000 0.490 48 A N 0.090 122.901 122.820 -0.015 0.000 1.978 48 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 48 A C 2.409 179.994 177.584 0.002 0.000 1.170 48 A CA 2.036 54.016 52.037 -0.094 0.000 0.636 48 A CB -1.051 17.895 19.000 -0.091 0.000 0.810 48 A HN 0.600 nan 8.150 nan 0.000 0.448 49 T N -0.015 114.565 114.554 0.044 0.000 2.849 49 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 49 T C 1.628 176.377 174.700 0.081 0.000 1.066 49 T CA 1.589 63.721 62.100 0.053 0.000 1.130 49 T CB -0.323 68.579 68.868 0.056 0.000 0.864 49 T HN 0.520 nan 8.240 nan 0.000 0.481 50 I N -0.174 120.468 120.570 0.119 0.000 2.729 50 I HA 0.089 4.259 4.170 -0.000 0.000 0.256 50 I C 2.672 178.883 176.117 0.156 0.000 1.115 50 I CA 0.237 61.642 61.300 0.175 0.000 1.446 50 I CB -0.317 37.809 38.000 0.210 0.000 1.176 50 I HN 0.006 nan 8.210 nan 0.000 0.446 51 R N 1.648 122.210 120.500 0.102 0.000 2.185 51 R HA -0.184 4.156 4.340 -0.000 0.000 0.247 51 R C 0.139 176.468 176.300 0.047 0.000 1.159 51 R CA 1.431 57.561 56.100 0.049 0.000 0.988 51 R CB -0.278 29.990 30.300 -0.053 0.000 0.871 51 R HN 0.269 nan 8.270 nan 0.000 0.458 52 N N 0.519 119.247 118.700 0.047 0.000 3.034 52 N HA 0.105 4.845 4.740 -0.000 0.000 0.265 52 N C -1.649 173.900 175.510 0.065 0.000 1.166 52 N CA 0.052 53.126 53.050 0.040 0.000 1.081 52 N CB 1.176 39.675 38.487 0.021 0.000 1.378 52 N HN 0.096 nan 8.380 nan 0.000 0.520 53 S N -0.511 115.244 115.700 0.092 0.000 2.712 53 S HA 0.305 4.775 4.470 -0.000 0.000 0.279 53 S C -1.534 173.167 174.600 0.168 0.000 1.025 53 S CA -0.703 57.561 58.200 0.106 0.000 0.861 53 S CB 0.377 63.642 63.200 0.110 0.000 1.091 53 S HN 0.137 nan 8.310 nan 0.000 0.457 54 T N 3.384 118.014 114.554 0.127 0.000 2.807 54 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 54 T C -1.369 173.432 174.700 0.168 0.000 0.993 54 T CA -0.166 62.033 62.100 0.164 0.000 0.970 54 T CB 0.478 69.394 68.868 0.081 0.000 0.950 54 T HN 0.415 nan 8.240 nan 0.000 0.441 55 Y N 1.317 121.624 120.300 0.011 0.000 2.301 55 Y HA 0.636 5.186 4.550 -0.000 0.000 0.325 55 Y C 0.976 176.879 175.900 0.005 0.000 1.203 55 Y CA -0.223 57.883 58.100 0.010 0.000 1.255 55 Y CB 1.356 39.822 38.460 0.011 0.000 1.232 55 Y HN 0.853 nan 8.280 nan 0.000 0.501 56 G N 1.180 110.018 108.800 0.063 0.000 2.692 56 G HA2 0.279 4.239 3.960 -0.000 0.000 0.291 56 G HA3 0.279 4.239 3.960 -0.000 0.000 0.291 56 G C 0.109 175.022 174.900 0.022 0.000 1.423 56 G CA -0.979 44.144 45.100 0.038 0.000 0.843 56 G HN 0.602 nan 8.290 nan 0.000 0.486 57 R N -0.200 120.312 120.500 0.020 0.000 2.265 57 R HA -0.295 4.045 4.340 -0.000 0.000 0.268 57 R C 2.424 178.723 176.300 -0.001 0.000 1.178 57 R CA 2.829 58.937 56.100 0.013 0.000 1.005 57 R CB -0.387 29.916 30.300 0.005 0.000 0.891 57 R HN 0.615 nan 8.270 nan 0.000 0.472 58 A N 0.528 123.335 122.820 -0.022 0.000 1.858 58 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 58 A C 1.965 179.521 177.584 -0.047 0.000 1.190 58 A CA 1.583 53.598 52.037 -0.037 0.000 0.617 58 A CB -0.497 18.471 19.000 -0.054 0.000 0.827 58 A HN 0.425 nan 8.150 nan 0.000 0.443 59 Q N -0.378 119.369 119.800 -0.088 0.000 2.449 59 Q HA 0.022 4.362 4.340 -0.000 0.000 0.214 59 Q C 1.595 177.609 176.000 0.024 0.000 0.986 59 Q CA 1.277 57.019 55.803 -0.102 0.000 0.893 59 Q CB -0.543 27.980 28.738 -0.358 0.000 0.940 59 Q HN 0.668 nan 8.270 nan 0.000 0.477 60 A N -0.590 122.249 122.820 0.033 0.000 2.387 60 A HA 0.113 4.433 4.320 -0.000 0.000 0.234 60 A C 1.232 178.818 177.584 0.003 0.000 1.253 60 A CA -0.141 51.915 52.037 0.032 0.000 0.894 60 A CB 0.263 19.285 19.000 0.037 0.000 0.963 60 A HN 0.230 nan 8.150 nan 0.000 0.508 61 E N -0.445 119.752 120.200 -0.004 0.000 2.307 61 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 61 E C 0.333 176.927 176.600 -0.010 0.000 0.975 61 E CA 0.336 56.730 56.400 -0.010 0.000 0.878 61 E CB 0.403 30.095 29.700 -0.012 0.000 0.845 61 E HN 0.379 nan 8.360 nan 0.000 0.488 62 K N 0.704 121.100 120.400 -0.007 0.000 2.427 62 K HA 0.296 4.616 4.320 -0.000 0.000 0.252 62 K C -1.228 175.379 176.600 0.011 0.000 0.931 62 K CA -0.385 55.901 56.287 -0.002 0.000 0.793 62 K CB 2.031 34.529 32.500 -0.003 0.000 1.211 62 K HN -0.186 nan 8.250 nan 0.000 0.426 63 S N 4.553 120.262 115.700 0.015 0.000 2.455 63 S HA 0.154 4.624 4.470 -0.000 0.000 0.278 63 S C -2.393 172.253 174.600 0.077 0.000 1.216 63 S CA -0.885 57.337 58.200 0.036 0.000 1.055 63 S CB 0.517 63.731 63.200 0.022 0.000 0.939 63 S HN 0.424 nan 8.310 nan 0.000 0.494 64 P HA -0.015 nan 4.420 nan 0.000 0.237 64 P C 0.455 177.830 177.300 0.125 0.000 1.149 64 P CA 0.324 63.498 63.100 0.123 0.000 1.254 64 P CB -0.092 31.715 31.700 0.178 0.000 1.382 65 E N 1.882 122.134 120.200 0.086 0.000 2.065 65 E HA -0.323 4.027 4.350 -0.000 0.000 0.201 65 E C 1.792 178.436 176.600 0.073 0.000 1.016 65 E CA 1.256 57.703 56.400 0.077 0.000 0.818 65 E CB -0.216 29.516 29.700 0.052 0.000 0.749 65 E HN 0.551 nan 8.360 nan 0.000 0.453 66 Q N 0.675 120.511 119.800 0.061 0.000 2.133 66 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 66 Q C 2.249 178.279 176.000 0.049 0.000 0.991 66 Q CA 1.429 57.263 55.803 0.051 0.000 0.867 66 Q CB -0.116 28.650 28.738 0.046 0.000 0.911 66 Q HN 0.336 nan 8.270 nan 0.000 0.417 67 L N 0.064 121.322 121.223 0.058 0.000 1.976 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 67 L C 2.552 179.433 176.870 0.017 0.000 1.071 67 L CA 1.121 55.970 54.840 0.015 0.000 0.746 67 L CB -0.687 41.370 42.059 -0.003 0.000 0.890 67 L HN 0.327 nan 8.230 nan 0.000 0.432 68 L N -0.083 121.194 121.223 0.090 0.000 2.034 68 L HA -0.255 4.085 4.340 -0.000 0.000 0.217 68 L C 2.678 179.597 176.870 0.081 0.000 1.077 68 L CA 1.741 56.652 54.840 0.119 0.000 0.769 68 L CB -1.356 40.788 42.059 0.143 0.000 0.890 68 L HN 0.397 nan 8.230 nan 0.000 0.435 69 G N -0.549 108.290 108.800 0.065 0.000 2.446 69 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 69 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 69 G C 1.564 176.497 174.900 0.054 0.000 1.168 69 G CA 1.051 46.185 45.100 0.056 0.000 0.771 69 G HN 0.227 nan 8.290 nan 0.000 0.551 70 V N 1.168 121.106 119.914 0.039 0.000 2.287 70 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 70 V C 2.946 179.072 176.094 0.053 0.000 1.053 70 V CA 1.767 64.087 62.300 0.032 0.000 1.027 70 V CB -0.622 31.200 31.823 -0.002 0.000 0.646 70 V HN 0.358 nan 8.190 nan 0.000 0.447 71 L N -0.532 120.715 121.223 0.040 0.000 2.012 71 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 71 L C 2.689 179.643 176.870 0.140 0.000 1.073 71 L CA 1.932 56.821 54.840 0.082 0.000 0.748 71 L CB -0.754 41.346 42.059 0.068 0.000 0.891 71 L HN 0.346 nan 8.230 nan 0.000 0.431 72 Q N 0.722 120.585 119.800 0.105 0.000 2.014 72 Q HA -0.242 4.098 4.340 -0.000 0.000 0.207 72 Q C 2.263 178.312 176.000 0.082 0.000 0.993 72 Q CA 1.927 57.783 55.803 0.089 0.000 0.850 72 Q CB -0.190 28.591 28.738 0.070 0.000 0.916 72 Q HN 0.245 nan 8.270 nan 0.000 0.417 73 R N -1.272 119.279 120.500 0.084 0.000 2.103 73 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 73 R C 2.268 178.622 176.300 0.089 0.000 1.142 73 R CA 1.617 57.763 56.100 0.076 0.000 0.960 73 R CB -0.650 29.694 30.300 0.074 0.000 0.858 73 R HN 0.387 nan 8.270 nan 0.000 0.439 74 Y N 1.699 122.000 120.300 0.002 0.000 2.089 74 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 74 Y C 2.594 178.496 175.900 0.003 0.000 1.139 74 Y CA 1.838 59.931 58.100 -0.012 0.000 1.123 74 Y CB -0.646 37.790 38.460 -0.040 0.000 0.980 74 Y HN 0.064 nan 8.280 nan 0.000 0.493 75 Q N 0.172 119.945 119.800 -0.046 0.000 2.012 75 Q HA -0.300 4.040 4.340 -0.000 0.000 0.211 75 Q C 1.932 177.874 176.000 -0.098 0.000 1.009 75 Q CA 2.496 58.238 55.803 -0.102 0.000 0.866 75 Q CB -0.406 28.349 28.738 0.028 0.000 0.945 75 Q HN 0.567 nan 8.270 nan 0.000 0.414 76 D N 0.540 120.932 120.400 -0.013 0.000 2.106 76 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 76 D C 2.042 178.373 176.300 0.050 0.000 0.997 76 D CA 1.300 55.338 54.000 0.062 0.000 0.834 76 D CB -0.459 40.381 40.800 0.067 0.000 0.956 76 D HN 0.330 nan 8.370 nan 0.000 0.448 77 L N 0.809 122.008 121.223 -0.040 0.000 1.997 77 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 77 L C 2.588 179.389 176.870 -0.115 0.000 1.074 77 L CA 1.623 56.421 54.840 -0.069 0.000 0.763 77 L CB -0.244 41.761 42.059 -0.089 0.000 0.890 77 L HN 0.132 nan 8.230 nan 0.000 0.434 78 C N -0.801 118.348 119.300 -0.252 0.000 2.413 78 C HA -0.253 4.207 4.460 -0.000 0.000 0.278 78 C C 2.623 177.592 174.990 -0.035 0.000 1.224 78 C CA 1.165 60.049 59.018 -0.224 0.000 1.732 78 C CB -1.494 26.017 27.740 -0.381 0.000 2.050 78 C HN 0.780 nan 8.230 nan 0.000 0.463 79 H N 2.195 121.212 119.070 -0.089 0.000 2.292 79 H HA -0.169 4.387 4.556 -0.000 0.000 0.292 79 H C 1.957 177.339 175.328 0.089 0.000 1.100 79 H CA 2.540 58.590 56.048 0.003 0.000 1.238 79 H CB -0.682 29.073 29.762 -0.011 0.000 1.355 79 H HN 0.491 nan 8.280 nan 0.000 0.484 80 N N 0.053 118.617 118.700 -0.227 0.000 2.013 80 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 80 N C 2.244 177.732 175.510 -0.036 0.000 1.051 80 N CA 1.866 54.779 53.050 -0.228 0.000 0.851 80 N CB -0.664 37.783 38.487 -0.067 0.000 1.044 80 N HN 0.287 nan 8.380 nan 0.000 0.422 81 V N 1.405 121.344 119.914 0.041 0.000 2.370 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 81 V C 2.140 178.332 176.094 0.163 0.000 1.068 81 V CA 1.638 64.019 62.300 0.135 0.000 1.061 81 V CB -0.868 30.922 31.823 -0.054 0.000 0.656 81 V HN 0.286 nan 8.190 nan 0.000 0.455 82 Y N 0.606 120.901 120.300 -0.007 0.000 2.070 82 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 82 Y C 2.675 178.600 175.900 0.042 0.000 1.148 82 Y CA 1.928 60.034 58.100 0.011 0.000 1.125 82 Y CB -0.878 37.571 38.460 -0.019 0.000 0.975 82 Y HN 0.260 nan 8.280 nan 0.000 0.492 83 C N 0.800 120.080 119.300 -0.034 0.000 2.393 83 C HA -0.281 4.179 4.460 -0.000 0.000 0.276 83 C C 2.613 177.544 174.990 -0.099 0.000 1.215 83 C CA 1.591 60.553 59.018 -0.094 0.000 1.743 83 C CB -1.436 26.267 27.740 -0.062 0.000 2.044 83 C HN 0.649 nan 8.230 nan 0.000 0.464 84 Q N 0.906 120.692 119.800 -0.023 0.000 2.152 84 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 84 Q C 2.483 178.479 176.000 -0.006 0.000 0.985 84 Q CA 1.921 57.708 55.803 -0.027 0.000 0.863 84 Q CB -0.408 28.399 28.738 0.114 0.000 0.904 84 Q HN 0.794 nan 8.270 nan 0.000 0.422 85 A N 1.388 124.299 122.820 0.151 0.000 1.845 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 85 A C 1.989 179.549 177.584 -0.040 0.000 1.195 85 A CA 1.290 53.432 52.037 0.175 0.000 0.616 85 A CB -0.432 18.622 19.000 0.090 0.000 0.832 85 A HN 0.183 nan 8.150 nan 0.000 0.443 86 E N -0.113 119.956 120.200 -0.218 0.000 2.169 86 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 86 E C 2.125 178.708 176.600 -0.028 0.000 1.016 86 E CA 1.816 58.109 56.400 -0.178 0.000 0.817 86 E CB -1.014 28.543 29.700 -0.238 0.000 0.736 86 E HN 0.647 nan 8.360 nan 0.000 0.462 87 T N 1.801 116.342 114.554 -0.022 0.000 2.580 87 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 87 T C 2.120 176.852 174.700 0.053 0.000 1.063 87 T CA 1.699 63.814 62.100 0.025 0.000 1.170 87 T CB -0.421 68.377 68.868 -0.117 0.000 0.863 87 T HN 0.184 nan 8.240 nan 0.000 0.418 88 I N 0.882 121.449 120.570 -0.005 0.000 2.248 88 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 88 I C 2.751 178.893 176.117 0.043 0.000 1.107 88 I CA 1.437 62.760 61.300 0.038 0.000 1.373 88 I CB -0.549 37.489 38.000 0.063 0.000 1.055 88 I HN 0.217 nan 8.210 nan 0.000 0.418 89 R N 0.566 121.086 120.500 0.033 0.000 2.088 89 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 89 R C 2.401 178.712 176.300 0.019 0.000 1.136 89 R CA 2.283 58.392 56.100 0.015 0.000 0.926 89 R CB -1.058 29.240 30.300 -0.003 0.000 0.837 89 R HN 0.324 nan 8.270 nan 0.000 0.429 90 T N 1.260 115.841 114.554 0.046 0.000 2.653 90 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 90 T C 2.089 176.827 174.700 0.064 0.000 1.035 90 T CA 1.820 63.937 62.100 0.029 0.000 1.154 90 T CB -0.489 68.392 68.868 0.021 0.000 0.862 90 T HN 0.020 nan 8.240 nan 0.000 0.441 91 V N 1.442 121.445 119.914 0.149 0.000 2.278 91 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 91 V C 2.381 178.494 176.094 0.032 0.000 1.062 91 V CA 1.865 64.236 62.300 0.118 0.000 1.038 91 V CB -0.743 31.140 31.823 0.100 0.000 0.646 91 V HN 0.516 nan 8.190 nan 0.000 0.447 92 I N 0.128 120.693 120.570 -0.008 0.000 2.333 92 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 92 I C 2.674 178.756 176.117 -0.057 0.000 1.106 92 I CA 1.175 62.444 61.300 -0.052 0.000 1.411 92 I CB -0.639 37.314 38.000 -0.080 0.000 1.082 92 I HN 0.262 nan 8.210 nan 0.000 0.420 93 A N 1.821 124.612 122.820 -0.048 0.000 1.940 93 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 93 A C 2.189 179.740 177.584 -0.054 0.000 1.176 93 A CA 1.636 53.639 52.037 -0.057 0.000 0.631 93 A CB -0.949 18.022 19.000 -0.048 0.000 0.814 93 A HN 0.617 nan 8.150 nan 0.000 0.446 94 I N -4.419 116.124 120.570 -0.045 0.000 3.646 94 I HA 0.128 4.298 4.170 -0.000 0.000 0.301 94 I C 1.069 177.167 176.117 -0.032 0.000 1.276 94 I CA 0.516 61.789 61.300 -0.044 0.000 1.254 94 I CB -0.121 37.850 38.000 -0.048 0.000 1.020 94 I HN 0.090 nan 8.210 nan 0.000 0.473 95 R N 1.226 121.704 120.500 -0.036 0.000 2.659 95 R HA 0.471 4.811 4.340 -0.000 0.000 0.418 95 R C -0.305 175.964 176.300 -0.051 0.000 1.076 95 R CA -0.314 55.764 56.100 -0.036 0.000 1.093 95 R CB 0.663 30.945 30.300 -0.029 0.000 1.400 95 R HN 0.312 nan 8.270 nan 0.000 0.583 96 I N 3.979 124.516 120.570 -0.056 0.000 2.322 96 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 96 I C -1.413 174.684 176.117 -0.032 0.000 1.060 96 I CA -1.823 59.439 61.300 -0.062 0.000 1.309 96 I CB 0.389 38.346 38.000 -0.072 0.000 1.415 96 I HN -0.111 nan 8.210 nan 0.000 0.492 97 P HA -0.054 nan 4.420 nan 0.000 0.272 97 P C -0.148 177.158 177.300 0.009 0.000 1.248 97 P CA -0.316 62.775 63.100 -0.016 0.000 0.799 97 P CB 0.602 32.286 31.700 -0.025 0.000 0.997 98 E N -0.056 120.147 120.200 0.006 0.000 2.442 98 E HA -0.143 4.207 4.350 -0.000 0.000 0.262 98 E C -0.231 176.405 176.600 0.060 0.000 1.004 98 E CA -0.192 56.225 56.400 0.028 0.000 0.928 98 E CB 0.083 29.786 29.700 0.004 0.000 0.937 98 E HN 0.405 nan 8.360 nan 0.000 0.446 99 H N 4.129 123.194 119.070 -0.008 0.000 3.160 99 H HA 0.195 4.751 4.556 -0.000 0.000 0.257 99 H C -0.762 174.565 175.328 -0.002 0.000 1.140 99 H CA 0.314 56.362 56.048 0.001 0.000 1.492 99 H CB 0.056 29.822 29.762 0.006 0.000 1.529 99 H HN 0.352 nan 8.280 nan 0.000 0.490 100 K N 2.633 122.851 120.400 -0.303 0.000 2.312 100 K HA 0.237 4.557 4.320 -0.000 0.000 0.236 100 K C 0.431 176.825 176.600 -0.344 0.000 1.079 100 K CA -0.921 55.201 56.287 -0.275 0.000 0.900 100 K CB 1.217 33.638 32.500 -0.132 0.000 1.297 100 K HN 0.482 nan 8.250 nan 0.000 0.498 101 E N -0.396 119.681 120.200 -0.206 0.000 2.489 101 E HA 0.193 4.543 4.350 -0.000 0.000 0.204 101 E C -0.367 176.183 176.600 -0.084 0.000 1.006 101 E CA 0.020 56.330 56.400 -0.150 0.000 0.936 101 E CB 1.380 31.015 29.700 -0.108 0.000 1.002 101 E HN 0.528 nan 8.360 nan 0.000 0.488 102 A N 0.371 123.147 122.820 -0.074 0.000 2.485 102 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 102 A C -0.237 177.321 177.584 -0.044 0.000 1.147 102 A CA 0.115 52.125 52.037 -0.045 0.000 0.750 102 A CB 1.162 20.142 19.000 -0.033 0.000 1.331 102 A HN -0.019 nan 8.150 nan 0.000 0.419 103 D N -0.972 119.409 120.400 -0.031 0.000 2.978 103 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 103 D C 0.509 176.790 176.300 -0.031 0.000 1.093 103 D CA 1.682 55.661 54.000 -0.034 0.000 1.006 103 D CB -1.006 39.766 40.800 -0.046 0.000 1.116 103 D HN 0.525 nan 8.370 nan 0.000 0.419 104 N N 0.291 118.977 118.700 -0.023 0.000 2.575 104 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 104 N C 1.869 177.381 175.510 0.004 0.000 1.200 104 N CA 0.315 53.363 53.050 -0.004 0.000 0.897 104 N CB -0.062 38.432 38.487 0.012 0.000 0.990 104 N HN 0.477 nan 8.380 nan 0.000 0.449 105 L N 0.440 121.658 121.223 -0.009 0.000 2.010 105 L HA -0.249 4.091 4.340 -0.000 0.000 0.219 105 L C 2.499 179.363 176.870 -0.011 0.000 1.077 105 L CA 1.875 56.710 54.840 -0.009 0.000 0.773 105 L CB -1.183 40.865 42.059 -0.018 0.000 0.892 105 L HN 0.213 nan 8.230 nan 0.000 0.436 106 G N -0.418 108.366 108.800 -0.026 0.000 2.604 106 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 106 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 106 G C 1.487 176.376 174.900 -0.018 0.000 1.265 106 G CA 1.330 46.406 45.100 -0.039 0.000 0.804 106 G HN 0.179 nan 8.290 nan 0.000 0.579 107 V N 1.970 121.877 119.914 -0.012 0.000 2.352 107 V HA -0.433 3.687 4.120 -0.000 0.000 0.247 107 V C 3.293 179.431 176.094 0.073 0.000 1.073 107 V CA 3.362 65.668 62.300 0.010 0.000 1.104 107 V CB -1.542 30.323 31.823 0.070 0.000 0.847 107 V HN 0.670 nan 8.190 nan 0.000 0.472 108 A N -0.860 122.048 122.820 0.147 0.000 1.958 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 108 A C 2.283 179.936 177.584 0.115 0.000 1.178 108 A CA 2.710 54.856 52.037 0.183 0.000 0.642 108 A CB -0.816 18.235 19.000 0.084 0.000 0.816 108 A HN 0.486 nan 8.150 nan 0.000 0.453 109 V N 0.379 120.316 119.914 0.038 0.000 2.252 109 V HA -0.397 3.723 4.120 -0.000 0.000 0.249 109 V C 2.696 178.784 176.094 -0.011 0.000 1.056 109 V CA 2.424 64.725 62.300 0.002 0.000 1.022 109 V CB -1.165 30.636 31.823 -0.038 0.000 0.641 109 V HN 0.741 nan 8.190 nan 0.000 0.445 110 Q N -1.050 118.717 119.800 -0.055 0.000 2.112 110 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 110 Q C 2.251 178.196 176.000 -0.091 0.000 0.987 110 Q CA 1.834 57.571 55.803 -0.111 0.000 0.858 110 Q CB -0.504 28.127 28.738 -0.180 0.000 0.905 110 Q HN 0.710 nan 8.270 nan 0.000 0.420 111 H N 0.712 119.775 119.070 -0.012 0.000 2.267 111 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 111 H C 2.274 177.603 175.328 0.003 0.000 1.080 111 H CA 1.734 57.781 56.048 -0.002 0.000 1.278 111 H CB -0.357 29.406 29.762 0.002 0.000 1.365 111 H HN 0.369 nan 8.280 nan 0.000 0.489 112 A N 0.670 123.576 122.820 0.143 0.000 1.940 112 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 112 A C 2.828 180.450 177.584 0.063 0.000 1.176 112 A CA 1.765 53.852 52.037 0.084 0.000 0.631 112 A CB -0.888 18.148 19.000 0.061 0.000 0.814 112 A HN 0.239 nan 8.150 nan 0.000 0.446 113 V N -0.027 119.912 119.914 0.042 0.000 2.594 113 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 113 V C 2.386 178.503 176.094 0.038 0.000 1.069 113 V CA 1.718 64.035 62.300 0.030 0.000 1.082 113 V CB -0.682 31.126 31.823 -0.025 0.000 0.680 113 V HN 0.540 nan 8.190 nan 0.000 0.469 114 L N -0.587 120.656 121.223 0.034 0.000 2.121 114 L HA -0.030 4.310 4.340 -0.000 0.000 0.200 114 L C 2.482 179.387 176.870 0.058 0.000 1.077 114 L CA 1.277 56.140 54.840 0.038 0.000 0.766 114 L CB -0.754 41.318 42.059 0.022 0.000 0.931 114 L HN 0.148 nan 8.230 nan 0.000 0.452 115 K N 0.297 120.740 120.400 0.072 0.000 2.207 115 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 115 K C 1.825 178.457 176.600 0.054 0.000 1.046 115 K CA 1.707 58.033 56.287 0.065 0.000 0.929 115 K CB -0.029 32.511 32.500 0.066 0.000 0.720 115 K HN 0.117 nan 8.250 nan 0.000 0.463 116 V N 1.018 120.967 119.914 0.058 0.000 2.273 116 V HA -0.211 3.909 4.120 -0.000 0.000 0.242 116 V C 2.234 178.363 176.094 0.057 0.000 1.035 116 V CA 1.586 63.919 62.300 0.056 0.000 1.013 116 V CB -0.327 31.537 31.823 0.068 0.000 0.652 116 V HN 0.309 nan 8.190 nan 0.000 0.452 117 I N 0.455 121.071 120.570 0.077 0.000 2.147 117 I HA -0.391 3.779 4.170 -0.000 0.000 0.245 117 I C 2.395 178.547 176.117 0.059 0.000 1.059 117 I CA 2.035 63.389 61.300 0.089 0.000 1.320 117 I CB -0.599 37.457 38.000 0.094 0.000 1.021 117 I HN 0.446 nan 8.210 nan 0.000 0.415 118 D N 0.645 121.076 120.400 0.053 0.000 2.156 118 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 118 D C 1.947 178.268 176.300 0.036 0.000 0.998 118 D CA 1.730 55.760 54.000 0.051 0.000 0.842 118 D CB -0.510 40.319 40.800 0.048 0.000 0.974 118 D HN 0.456 nan 8.370 nan 0.000 0.447 119 E N 0.590 120.803 120.200 0.021 0.000 2.108 119 E HA -0.222 4.128 4.350 -0.000 0.000 0.203 119 E C 2.305 178.885 176.600 -0.035 0.000 1.022 119 E CA 0.620 57.016 56.400 -0.007 0.000 0.823 119 E CB -0.260 29.436 29.700 -0.006 0.000 0.744 119 E HN 0.256 nan 8.360 nan 0.000 0.456 120 L N 1.025 122.231 121.223 -0.029 0.000 1.932 120 L HA -0.275 4.065 4.340 -0.000 0.000 0.217 120 L C 2.663 179.512 176.870 -0.036 0.000 1.077 120 L CA 2.128 56.927 54.840 -0.069 0.000 0.765 120 L CB -0.455 41.554 42.059 -0.084 0.000 0.888 120 L HN 0.214 nan 8.230 nan 0.000 0.433 121 E N -0.189 120.034 120.200 0.038 0.000 2.160 121 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 121 E C 2.196 178.866 176.600 0.116 0.000 0.991 121 E CA 1.623 58.121 56.400 0.163 0.000 0.810 121 E CB -0.615 29.248 29.700 0.271 0.000 0.742 121 E HN 0.621 nan 8.360 nan 0.000 0.466 122 I N 1.199 121.802 120.570 0.055 0.000 2.286 122 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 122 I C 1.872 177.963 176.117 -0.045 0.000 1.115 122 I CA 1.353 62.659 61.300 0.010 0.000 1.392 122 I CB 0.092 38.096 38.000 0.006 0.000 1.065 122 I HN 0.021 nan 8.210 nan 0.000 0.418 123 K N -0.733 119.627 120.400 -0.068 0.000 2.444 123 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 123 K C 1.540 178.081 176.600 -0.098 0.000 1.024 123 K CA 0.502 56.723 56.287 -0.110 0.000 1.077 123 K CB 0.272 32.655 32.500 -0.196 0.000 0.833 123 K HN 0.262 nan 8.250 nan 0.000 0.517 124 T N 1.071 115.578 114.554 -0.078 0.000 3.031 124 T HA 0.139 4.489 4.350 -0.000 0.000 0.254 124 T C 0.577 175.179 174.700 -0.164 0.000 1.060 124 T CA 0.339 62.383 62.100 -0.094 0.000 1.135 124 T CB 0.179 69.050 68.868 0.005 0.000 0.896 124 T HN 0.032 nan 8.240 nan 0.000 0.472 125 L N 1.889 122.999 121.223 -0.189 0.000 2.305 125 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 125 L C 1.280 177.946 176.870 -0.340 0.000 1.085 125 L CA -1.070 53.564 54.840 -0.343 0.000 0.813 125 L CB 0.627 42.468 42.059 -0.365 0.000 1.157 125 L HN 0.144 nan 8.230 nan 0.000 0.436 126 G N 2.078 110.568 108.800 -0.516 0.000 2.647 126 G HA2 0.385 4.345 3.960 -0.000 0.000 0.271 126 G HA3 0.385 4.345 3.960 -0.000 0.000 0.271 126 G C -0.335 174.425 174.900 -0.234 0.000 1.300 126 G CA 0.197 45.080 45.100 -0.362 0.000 0.997 126 G HN 0.792 nan 8.290 nan 0.000 0.533 127 S N -2.117 113.587 115.700 0.006 0.000 2.523 127 S HA 0.394 4.864 4.470 -0.000 0.000 0.335 127 S C -0.268 174.396 174.600 0.106 0.000 0.817 127 S CA -0.252 58.011 58.200 0.105 0.000 0.800 127 S CB -0.062 63.158 63.200 0.034 0.000 1.106 127 S HN 1.724 nan 8.310 nan 0.000 0.490 128 G N 1.506 110.393 108.800 0.144 0.000 2.491 128 G HA2 0.401 4.361 3.960 -0.000 0.000 0.238 128 G HA3 0.401 4.361 3.960 -0.000 0.000 0.238 128 G C 0.083 175.031 174.900 0.080 0.000 1.277 128 G CA -0.602 44.568 45.100 0.116 0.000 0.851 128 G HN 0.837 nan 8.290 nan 0.000 0.573 129 E N 1.403 121.647 120.200 0.073 0.000 2.877 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.230 129 E C 0.955 177.583 176.600 0.047 0.000 1.126 129 E CA 0.336 56.768 56.400 0.054 0.000 0.946 129 E CB 0.409 30.141 29.700 0.054 0.000 0.965 129 E HN 0.511 nan 8.360 nan 0.000 0.529 130 K N 1.133 121.558 120.400 0.042 0.000 2.155 130 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 130 K C 0.564 177.181 176.600 0.029 0.000 1.052 130 K CA 0.820 57.129 56.287 0.037 0.000 0.948 130 K CB -0.005 32.517 32.500 0.036 0.000 0.728 130 K HN 0.634 nan 8.250 nan 0.000 0.448 131 S N -1.262 114.453 115.700 0.026 0.000 3.681 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.473 131 S C 0.315 174.927 174.600 0.019 0.000 0.830 131 S CA 0.386 58.599 58.200 0.022 0.000 1.355 131 S CB -1.887 61.325 63.200 0.021 0.000 0.892 131 S HN 0.575 nan 8.310 nan 0.000 0.649 132 G N 1.269 110.079 108.800 0.018 0.000 4.120 132 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 132 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 132 G C 0.099 175.007 174.900 0.015 0.000 1.430 132 G CA 0.448 45.557 45.100 0.016 0.000 0.975 132 G HN 1.943 nan 8.290 nan 0.000 0.525 133 S N 0.934 116.643 115.700 0.016 0.000 2.562 133 S HA 0.485 4.955 4.470 -0.000 0.000 0.281 133 S C 1.354 175.962 174.600 0.014 0.000 1.333 133 S CA 0.521 58.729 58.200 0.014 0.000 1.052 133 S CB 1.697 64.906 63.200 0.015 0.000 0.884 133 S HN 0.870 nan 8.310 nan 0.000 0.506 134 G N 1.673 110.481 108.800 0.013 0.000 2.880 134 G HA2 0.416 4.376 3.960 -0.000 0.000 0.209 134 G HA3 0.416 4.376 3.960 -0.000 0.000 0.209 134 G C 0.624 175.532 174.900 0.013 0.000 1.157 134 G CA -0.018 45.089 45.100 0.012 0.000 0.779 134 G HN 0.977 nan 8.290 nan 0.000 0.539 135 G N -0.136 108.673 108.800 0.014 0.000 2.553 135 G HA2 0.470 4.430 3.960 -0.000 0.000 0.278 135 G HA3 0.470 4.430 3.960 -0.000 0.000 0.278 135 G C 0.313 175.224 174.900 0.019 0.000 1.349 135 G CA 0.066 45.176 45.100 0.016 0.000 1.037 135 G HN 0.513 nan 8.290 nan 0.000 0.508 136 A N 1.487 124.322 122.820 0.024 0.000 2.476 136 A HA 0.457 4.777 4.320 -0.000 0.000 0.275 136 A C -1.349 176.250 177.584 0.024 0.000 1.133 136 A CA -0.830 51.225 52.037 0.031 0.000 0.797 136 A CB -0.629 18.402 19.000 0.051 0.000 1.081 136 A HN 0.522 nan 8.150 nan 0.000 0.510 137 P HA -0.001 nan 4.420 nan 0.000 0.261 137 P C -0.029 177.276 177.300 0.008 0.000 1.173 137 P CA 0.358 63.467 63.100 0.015 0.000 0.760 137 P CB 0.059 31.768 31.700 0.015 0.000 0.783 138 T N 5.598 120.151 114.554 -0.002 0.000 2.902 138 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 138 T C -1.907 172.779 174.700 -0.025 0.000 1.012 138 T CA -0.440 61.647 62.100 -0.021 0.000 1.151 138 T CB -0.597 68.254 68.868 -0.028 0.000 0.946 138 T HN 0.370 nan 8.240 nan 0.000 0.542 139 P HA 0.134 nan 4.420 nan 0.000 0.267 139 P C 1.265 178.543 177.300 -0.036 0.000 1.200 139 P CA -0.266 62.812 63.100 -0.036 0.000 0.772 139 P CB 0.359 32.045 31.700 -0.024 0.000 0.855 140 I N 0.858 121.382 120.570 -0.076 0.000 2.132 140 I HA -0.351 3.819 4.170 -0.000 0.000 0.238 140 I C 1.572 177.699 176.117 0.016 0.000 1.012 140 I CA 1.940 63.201 61.300 -0.065 0.000 1.288 140 I CB -1.537 36.344 38.000 -0.197 0.000 0.997 140 I HN 0.709 nan 8.210 nan 0.000 0.402 141 G N -0.107 108.794 108.800 0.169 0.000 2.645 141 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 141 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 141 G C 0.461 175.366 174.900 0.007 0.000 1.322 141 G CA 0.102 45.271 45.100 0.115 0.000 0.898 141 G HN 0.186 nan 8.290 nan 0.000 0.573 142 M N -0.891 118.591 119.600 -0.196 0.000 2.513 142 M HA -0.245 4.235 4.480 -0.000 0.000 0.256 142 M C 2.197 178.514 176.300 0.028 0.000 1.061 142 M CA 2.602 57.787 55.300 -0.192 0.000 1.065 142 M CB -1.632 30.721 32.600 -0.411 0.000 1.279 142 M HN 0.602 nan 8.290 nan 0.000 0.453 143 Y N -0.257 120.055 120.300 0.019 0.000 2.542 143 Y HA 0.127 4.677 4.550 -0.000 0.000 0.326 143 Y C 2.178 178.134 175.900 0.093 0.000 1.218 143 Y CA -0.436 57.692 58.100 0.046 0.000 1.277 143 Y CB -0.797 37.683 38.460 0.034 0.000 1.064 143 Y HN 0.342 nan 8.280 nan 0.000 0.499 144 A N 0.713 123.662 122.820 0.215 0.000 1.865 144 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 144 A C 2.084 179.844 177.584 0.294 0.000 1.191 144 A CA 1.478 53.616 52.037 0.169 0.000 0.623 144 A CB -0.818 18.252 19.000 0.117 0.000 0.826 144 A HN 0.465 nan 8.150 nan 0.000 0.444 145 L N -0.239 121.141 121.223 0.262 0.000 1.978 145 L HA -0.246 4.094 4.340 -0.000 0.000 0.218 145 L C 2.475 179.523 176.870 0.298 0.000 1.075 145 L CA 2.772 57.779 54.840 0.278 0.000 0.767 145 L CB -0.784 41.391 42.059 0.193 0.000 0.890 145 L HN 0.526 nan 8.230 nan 0.000 0.434 146 R N 0.187 120.821 120.500 0.223 0.000 2.147 146 R HA -0.269 4.071 4.340 -0.000 0.000 0.225 146 R C 2.291 178.706 176.300 0.192 0.000 1.120 146 R CA 2.241 58.434 56.100 0.155 0.000 0.891 146 R CB -1.074 29.278 30.300 0.087 0.000 0.822 146 R HN 0.489 nan 8.270 nan 0.000 0.433 147 E N -1.386 118.960 120.200 0.244 0.000 2.279 147 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 147 E C 1.627 178.404 176.600 0.295 0.000 1.028 147 E CA 1.750 58.318 56.400 0.279 0.000 0.830 147 E CB -0.368 29.552 29.700 0.367 0.000 0.736 147 E HN 0.505 nan 8.360 nan 0.000 0.478 148 Y N 0.567 121.018 120.300 0.252 0.000 2.084 148 Y HA -0.197 4.353 4.550 -0.000 0.000 0.279 148 Y C 1.838 177.641 175.900 -0.162 0.000 1.119 148 Y CA 1.964 59.993 58.100 -0.117 0.000 1.101 148 Y CB -0.846 37.709 38.460 0.157 0.000 0.989 148 Y HN 0.012 nan 8.280 nan 0.000 0.484 149 L N -0.401 120.670 121.223 -0.254 0.000 2.021 149 L HA -0.340 3.999 4.340 -0.000 0.000 0.215 149 L C 2.540 179.270 176.870 -0.232 0.000 1.074 149 L CA 1.824 56.465 54.840 -0.333 0.000 0.760 149 L CB -1.148 40.839 42.059 -0.120 0.000 0.889 149 L HN 0.170 nan 8.230 nan 0.000 0.433 150 S N -0.112 115.520 115.700 -0.112 0.000 2.369 150 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 150 S C 2.167 176.700 174.600 -0.112 0.000 1.043 150 S CA 1.653 59.806 58.200 -0.078 0.000 1.074 150 S CB -0.512 62.678 63.200 -0.018 0.000 0.962 150 S HN 0.550 nan 8.310 nan 0.000 0.433 151 A N 1.038 123.774 122.820 -0.140 0.000 1.969 151 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 151 A C 2.098 179.558 177.584 -0.207 0.000 1.169 151 A CA 1.277 53.222 52.037 -0.153 0.000 0.635 151 A CB -0.432 18.468 19.000 -0.167 0.000 0.810 151 A HN 0.405 nan 8.150 nan 0.000 0.445 152 R N 0.274 120.578 120.500 -0.327 0.000 2.057 152 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 152 R C 2.666 178.842 176.300 -0.207 0.000 1.136 152 R CA 1.824 57.727 56.100 -0.329 0.000 0.952 152 R CB -0.321 29.629 30.300 -0.584 0.000 0.848 152 R HN 0.664 nan 8.270 nan 0.000 0.430 153 S N -0.190 115.394 115.700 -0.193 0.000 2.372 153 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 153 S C 1.935 176.481 174.600 -0.090 0.000 1.044 153 S CA 2.052 60.178 58.200 -0.123 0.000 1.050 153 S CB -0.969 62.169 63.200 -0.103 0.000 0.901 153 S HN 0.361 nan 8.310 nan 0.000 0.447 154 T N 2.347 116.848 114.554 -0.088 0.000 2.624 154 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 154 T C 1.877 176.543 174.700 -0.057 0.000 1.041 154 T CA 1.885 63.947 62.100 -0.064 0.000 1.159 154 T CB -0.842 67.989 68.868 -0.061 0.000 0.863 154 T HN 0.349 nan 8.240 nan 0.000 0.434 155 V N 1.217 121.090 119.914 -0.068 0.000 2.626 155 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 155 V C 2.385 178.455 176.094 -0.040 0.000 1.067 155 V CA 1.510 63.779 62.300 -0.053 0.000 1.081 155 V CB -0.668 31.117 31.823 -0.063 0.000 0.686 155 V HN 0.539 nan 8.190 nan 0.000 0.468 156 E N -0.015 120.155 120.200 -0.050 0.000 2.028 156 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 156 E C 2.023 178.606 176.600 -0.028 0.000 0.988 156 E CA 1.367 57.746 56.400 -0.035 0.000 0.799 156 E CB -0.186 29.485 29.700 -0.048 0.000 0.755 156 E HN 0.574 nan 8.360 nan 0.000 0.447 157 D N 1.093 121.473 120.400 -0.033 0.000 2.127 157 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 157 D C 1.810 178.098 176.300 -0.020 0.000 1.000 157 D CA 1.362 55.346 54.000 -0.026 0.000 0.839 157 D CB -0.201 40.582 40.800 -0.028 0.000 0.955 157 D HN 0.112 nan 8.370 nan 0.000 0.446 158 K N 0.172 120.559 120.400 -0.021 0.000 2.113 158 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 158 K C 2.329 178.923 176.600 -0.011 0.000 1.047 158 K CA 0.727 57.005 56.287 -0.016 0.000 0.928 158 K CB -0.134 32.355 32.500 -0.017 0.000 0.716 158 K HN 0.191 nan 8.250 nan 0.000 0.446 159 L N 0.317 121.534 121.223 -0.010 0.000 2.307 159 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 159 L C 2.042 178.911 176.870 -0.003 0.000 1.099 159 L CA 0.403 55.242 54.840 -0.003 0.000 0.816 159 L CB 0.010 42.072 42.059 0.005 0.000 0.952 159 L HN 0.148 nan 8.230 nan 0.000 0.455 160 L N -1.336 119.883 121.223 -0.007 0.000 2.189 160 L HA 0.313 4.653 4.340 -0.000 0.000 0.199 160 L C 0.991 177.857 176.870 -0.008 0.000 1.074 160 L CA 0.649 55.484 54.840 -0.007 0.000 0.783 160 L CB -0.260 41.793 42.059 -0.011 0.000 0.955 160 L HN 0.295 nan 8.230 nan 0.000 0.460 173 G N -0.804 107.994 108.800 -0.003 0.000 2.509 173 G HA2 0.623 4.583 3.960 -0.000 0.000 0.328 173 G HA3 0.623 4.583 3.960 -0.000 0.000 0.328 173 G C 0.062 174.961 174.900 -0.002 0.000 1.194 173 G CA 0.450 45.549 45.100 -0.003 0.000 0.967 173 G HN 1.159 nan 8.290 nan 0.000 0.488 174 S N -1.096 114.603 115.700 -0.002 0.000 2.603 174 S HA 0.212 4.682 4.470 -0.000 0.000 0.268 174 S C 0.765 175.366 174.600 0.001 0.000 1.317 174 S CA -0.396 57.803 58.200 -0.001 0.000 1.012 174 S CB 1.102 64.300 63.200 -0.003 0.000 0.926 174 S HN 0.493 nan 8.310 nan 0.000 0.539 175 Q N 1.429 121.230 119.800 0.001 0.000 2.247 175 Q HA 0.159 4.499 4.340 -0.000 0.000 0.211 175 Q C 0.297 176.299 176.000 0.003 0.000 0.861 175 Q CA 0.008 55.812 55.803 0.003 0.000 0.949 175 Q CB 0.291 29.030 28.738 0.002 0.000 1.115 175 Q HN 0.601 nan 8.270 nan 0.000 0.507 176 S N 3.733 119.434 115.700 0.002 0.000 2.509 176 S HA 0.056 4.526 4.470 -0.000 0.000 0.287 176 S C -1.240 173.362 174.600 0.004 0.000 1.248 176 S CA -1.035 57.166 58.200 0.001 0.000 1.089 176 S CB 0.686 63.885 63.200 -0.002 0.000 0.900 176 S HN 0.076 nan 8.310 nan 0.000 0.496 177 P HA -0.017 nan 4.420 nan 0.000 0.221 177 P C 1.177 178.480 177.300 0.005 0.000 1.150 177 P CA 0.737 63.842 63.100 0.008 0.000 0.800 177 P CB 0.082 31.787 31.700 0.008 0.000 0.787 178 S N 0.164 115.863 115.700 -0.002 0.000 2.395 178 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 178 S C 1.854 176.445 174.600 -0.015 0.000 1.027 178 S CA 0.452 58.647 58.200 -0.009 0.000 0.965 178 S CB -1.098 62.097 63.200 -0.009 0.000 0.812 178 S HN 0.063 nan 8.310 nan 0.000 0.482 179 L N 1.567 122.783 121.223 -0.011 0.000 2.189 179 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 179 L C 1.899 178.761 176.870 -0.015 0.000 1.097 179 L CA 1.342 56.173 54.840 -0.015 0.000 0.764 179 L CB -0.469 41.585 42.059 -0.009 0.000 0.900 179 L HN 0.262 nan 8.230 nan 0.000 0.436 180 L N -1.027 120.194 121.223 -0.002 0.000 2.023 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 180 L C 2.209 179.065 176.870 -0.024 0.000 1.073 180 L CA 1.667 56.517 54.840 0.016 0.000 0.745 180 L CB -0.454 41.629 42.059 0.041 0.000 0.900 180 L HN 0.240 nan 8.230 nan 0.000 0.435 181 L N -0.506 120.696 121.223 -0.036 0.000 2.265 181 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 181 L C 2.428 179.225 176.870 -0.120 0.000 1.117 181 L CA 1.277 56.068 54.840 -0.083 0.000 0.782 181 L CB -0.727 41.306 42.059 -0.043 0.000 0.914 181 L HN 0.477 nan 8.230 nan 0.000 0.441 182 E N 0.866 121.015 120.200 -0.084 0.000 2.106 182 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 182 E C 2.238 178.767 176.600 -0.119 0.000 0.984 182 E CA 0.784 57.135 56.400 -0.081 0.000 0.806 182 E CB 0.058 29.727 29.700 -0.053 0.000 0.750 182 E HN 0.338 nan 8.360 nan 0.000 0.458 183 L N 1.545 122.692 121.223 -0.126 0.000 1.970 183 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 183 L C 2.649 179.335 176.870 -0.306 0.000 1.071 183 L CA 2.143 56.902 54.840 -0.135 0.000 0.751 183 L CB -0.505 41.537 42.059 -0.029 0.000 0.889 183 L HN 0.049 nan 8.230 nan 0.000 0.432 184 R N -1.142 118.968 120.500 -0.650 0.000 2.119 184 R HA -0.287 4.053 4.340 -0.000 0.000 0.246 184 R C 2.351 178.387 176.300 -0.440 0.000 1.146 184 R CA 2.045 57.469 56.100 -1.127 0.000 0.962 184 R CB -0.308 29.401 30.300 -0.985 0.000 0.863 184 R HN 0.441 nan 8.270 nan 0.000 0.442 185 Q N 0.715 120.367 119.800 -0.246 0.000 2.020 185 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 185 Q C 2.025 177.991 176.000 -0.057 0.000 0.982 185 Q CA 1.963 57.702 55.803 -0.107 0.000 0.838 185 Q CB -0.234 28.462 28.738 -0.070 0.000 0.899 185 Q HN 0.486 nan 8.270 nan 0.000 0.423 186 I N 0.799 121.327 120.570 -0.071 0.000 2.194 186 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 186 I C 1.674 177.817 176.117 0.043 0.000 1.093 186 I CA 1.471 62.739 61.300 -0.054 0.000 1.355 186 I CB -0.468 37.462 38.000 -0.116 0.000 1.046 186 I HN 0.254 nan 8.210 nan 0.000 0.413 187 D N 1.051 121.492 120.400 0.069 0.000 2.084 187 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 187 D C 2.228 178.559 176.300 0.052 0.000 0.990 187 D CA 1.856 55.934 54.000 0.129 0.000 0.826 187 D CB -0.080 40.823 40.800 0.173 0.000 0.971 187 D HN 0.390 nan 8.370 nan 0.000 0.453 188 A N 0.937 123.779 122.820 0.037 0.000 1.840 188 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 188 A C 1.984 179.505 177.584 -0.104 0.000 1.198 188 A CA 1.807 53.859 52.037 0.026 0.000 0.608 188 A CB -0.855 18.225 19.000 0.134 0.000 0.839 188 A HN 0.063 nan 8.150 nan 0.000 0.443 189 D N -1.281 119.109 120.400 -0.018 0.000 2.191 189 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 189 D C 1.512 177.839 176.300 0.045 0.000 1.007 189 D CA 1.738 55.743 54.000 0.008 0.000 0.865 189 D CB -0.248 40.605 40.800 0.088 0.000 0.929 189 D HN 0.344 nan 8.370 nan 0.000 0.447 190 F N -0.314 119.535 119.950 -0.168 0.000 2.186 190 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 190 F C 2.233 177.862 175.800 -0.285 0.000 1.090 190 F CA 0.722 58.594 58.000 -0.214 0.000 1.307 190 F CB -0.298 38.540 39.000 -0.270 0.000 1.019 190 F HN 0.039 nan 8.300 nan 0.000 0.489 191 M N -0.892 118.618 119.600 -0.152 0.000 2.296 191 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 191 M C 2.278 178.387 176.300 -0.319 0.000 1.064 191 M CA 1.032 56.197 55.300 -0.226 0.000 1.109 191 M CB -1.281 31.223 32.600 -0.160 0.000 1.396 191 M HN 0.237 nan 8.290 nan 0.000 0.430 192 L N 0.771 121.729 121.223 -0.443 0.000 1.976 192 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 192 L C 2.220 178.931 176.870 -0.266 0.000 1.071 192 L CA 2.015 56.621 54.840 -0.389 0.000 0.746 192 L CB -0.854 40.985 42.059 -0.366 0.000 0.890 192 L HN 0.124 nan 8.230 nan 0.000 0.432 193 K N -0.930 119.302 120.400 -0.280 0.000 2.228 193 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 193 K C 1.828 178.179 176.600 -0.414 0.000 1.045 193 K CA 1.706 57.800 56.287 -0.322 0.000 0.931 193 K CB -0.206 32.035 32.500 -0.432 0.000 0.727 193 K HN 0.374 nan 8.250 nan 0.000 0.458 194 V N 1.569 121.212 119.914 -0.451 0.000 2.270 194 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 194 V C 2.201 178.046 176.094 -0.416 0.000 1.043 194 V CA 2.205 64.158 62.300 -0.579 0.000 1.014 194 V CB -0.579 30.992 31.823 -0.420 0.000 0.645 194 V HN 0.507 nan 8.190 nan 0.000 0.447 195 E N 0.663 120.718 120.200 -0.242 0.000 2.106 195 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 195 E C 2.178 178.707 176.600 -0.117 0.000 0.984 195 E CA 1.357 57.675 56.400 -0.137 0.000 0.806 195 E CB -0.549 29.108 29.700 -0.072 0.000 0.750 195 E HN 0.504 nan 8.360 nan 0.000 0.458 196 L N 0.830 121.972 121.223 -0.136 0.000 2.079 196 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 196 L C 2.714 179.553 176.870 -0.051 0.000 1.081 196 L CA 1.319 56.105 54.840 -0.089 0.000 0.752 196 L CB -0.476 41.523 42.059 -0.099 0.000 0.896 196 L HN 0.333 nan 8.230 nan 0.000 0.433 197 A N -0.243 122.505 122.820 -0.121 0.000 1.935 197 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 197 A C 2.424 180.046 177.584 0.063 0.000 1.178 197 A CA 1.545 53.561 52.037 -0.036 0.000 0.640 197 A CB -0.719 18.192 19.000 -0.148 0.000 0.825 197 A HN 0.494 nan 8.150 nan 0.000 0.447 198 T N -2.609 111.948 114.554 0.006 0.000 2.737 198 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 198 T C 1.824 176.557 174.700 0.055 0.000 1.038 198 T CA 2.065 64.215 62.100 0.083 0.000 1.144 198 T CB -1.205 67.692 68.868 0.047 0.000 0.866 198 T HN 0.287 nan 8.240 nan 0.000 0.434 199 T N 0.976 115.545 114.554 0.025 0.000 2.759 199 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 199 T C 1.817 176.546 174.700 0.050 0.000 1.042 199 T CA 1.595 63.704 62.100 0.016 0.000 1.140 199 T CB -0.561 68.297 68.868 -0.016 0.000 0.864 199 T HN 0.493 nan 8.240 nan 0.000 0.455 200 H N 0.931 119.986 119.070 -0.026 0.000 2.307 200 H HA 0.099 4.655 4.556 -0.000 0.000 0.303 200 H C 2.260 177.569 175.328 -0.031 0.000 1.073 200 H CA 0.789 56.822 56.048 -0.025 0.000 1.338 200 H CB -0.599 29.149 29.762 -0.023 0.000 1.389 200 H HN 0.135 nan 8.280 nan 0.000 0.503 201 L N 0.436 121.729 121.223 0.117 0.000 2.043 201 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 201 L C 2.514 179.367 176.870 -0.028 0.000 1.075 201 L CA 1.627 56.463 54.840 -0.006 0.000 0.752 201 L CB -1.347 40.701 42.059 -0.019 0.000 0.891 201 L HN 0.255 nan 8.230 nan 0.000 0.432 202 S N -0.592 115.109 115.700 0.002 0.000 2.359 202 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 202 S C 1.913 176.510 174.600 -0.006 0.000 1.038 202 S CA 2.043 60.234 58.200 -0.016 0.000 1.051 202 S CB -0.620 62.581 63.200 0.000 0.000 0.944 202 S HN 0.500 nan 8.310 nan 0.000 0.433 203 T N 2.381 116.954 114.554 0.032 0.000 2.597 203 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 203 T C 1.846 176.572 174.700 0.044 0.000 1.053 203 T CA 1.905 64.030 62.100 0.041 0.000 1.165 203 T CB -0.475 68.426 68.868 0.055 0.000 0.863 203 T HN 0.152 nan 8.240 nan 0.000 0.427 204 M N 0.972 120.612 119.600 0.068 0.000 2.082 204 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 204 M C 2.270 178.531 176.300 -0.065 0.000 1.071 204 M CA 1.445 56.747 55.300 0.003 0.000 1.103 204 M CB -1.025 31.540 32.600 -0.058 0.000 1.307 204 M HN 0.133 nan 8.290 nan 0.000 0.409 205 V N -0.001 119.821 119.914 -0.153 0.000 2.215 205 V HA -0.400 3.720 4.120 -0.000 0.000 0.249 205 V C 2.284 178.337 176.094 -0.069 0.000 1.054 205 V CA 2.563 64.714 62.300 -0.249 0.000 1.012 205 V CB -0.921 30.691 31.823 -0.351 0.000 0.639 205 V HN 0.471 nan 8.190 nan 0.000 0.448 206 R N 0.028 120.511 120.500 -0.027 0.000 2.165 206 R HA -0.278 4.062 4.340 -0.000 0.000 0.254 206 R C 2.353 178.687 176.300 0.056 0.000 1.153 206 R CA 1.840 57.957 56.100 0.028 0.000 0.971 206 R CB -0.758 29.555 30.300 0.021 0.000 0.878 206 R HN 0.620 nan 8.270 nan 0.000 0.449 207 A N 0.259 123.107 122.820 0.046 0.000 1.873 207 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 207 A C 2.358 180.003 177.584 0.101 0.000 1.186 207 A CA 1.493 53.569 52.037 0.066 0.000 0.616 207 A CB -0.617 18.415 19.000 0.054 0.000 0.823 207 A HN 0.132 nan 8.150 nan 0.000 0.442 208 V N 0.731 120.708 119.914 0.104 0.000 2.252 208 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 208 V C 2.467 178.722 176.094 0.268 0.000 1.056 208 V CA 2.297 64.708 62.300 0.186 0.000 1.022 208 V CB -0.857 31.082 31.823 0.195 0.000 0.641 208 V HN 0.602 nan 8.190 nan 0.000 0.445 209 I N 0.563 121.289 120.570 0.260 0.000 2.113 209 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 209 I C 2.425 178.666 176.117 0.207 0.000 1.064 209 I CA 2.492 63.942 61.300 0.251 0.000 1.320 209 I CB -0.848 37.269 38.000 0.195 0.000 1.028 209 I HN 0.469 nan 8.210 nan 0.000 0.406 210 N N 1.304 120.102 118.700 0.162 0.000 2.007 210 N HA -0.230 4.510 4.740 -0.000 0.000 0.197 210 N C 1.877 177.493 175.510 0.175 0.000 1.050 210 N CA 2.304 55.439 53.050 0.142 0.000 0.856 210 N CB -0.302 38.248 38.487 0.105 0.000 1.050 210 N HN 0.342 nan 8.380 nan 0.000 0.423 211 A N -0.530 122.394 122.820 0.173 0.000 1.903 211 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 211 A C 2.319 180.048 177.584 0.241 0.000 1.191 211 A CA 1.809 53.948 52.037 0.171 0.000 0.638 211 A CB -1.532 17.554 19.000 0.144 0.000 0.823 211 A HN 0.696 nan 8.150 nan 0.000 0.451 212 Y N 0.183 120.570 120.300 0.144 0.000 2.070 212 Y HA -0.173 4.377 4.550 -0.000 0.000 0.279 212 Y C 2.064 178.086 175.900 0.203 0.000 1.134 212 Y CA 1.624 59.823 58.100 0.164 0.000 1.113 212 Y CB -0.269 38.294 38.460 0.172 0.000 0.981 212 Y HN 0.207 nan 8.280 nan 0.000 0.487 213 L N 0.431 121.967 121.223 0.522 0.000 2.351 213 L HA -0.278 4.062 4.340 -0.000 0.000 0.220 213 L C 2.015 179.120 176.870 0.392 0.000 1.127 213 L CA 1.015 56.084 54.840 0.381 0.000 0.786 213 L CB -0.409 41.765 42.059 0.192 0.000 0.914 213 L HN 0.428 nan 8.230 nan 0.000 0.443 214 L N -1.209 120.189 121.223 0.291 0.000 2.416 214 L HA 0.038 4.378 4.340 -0.000 0.000 0.216 214 L C 1.644 178.570 176.870 0.094 0.000 1.098 214 L CA 0.411 55.355 54.840 0.174 0.000 0.840 214 L CB -0.055 42.076 42.059 0.119 0.000 0.981 214 L HN 0.316 nan 8.230 nan 0.000 0.462 215 N N -0.955 117.810 118.700 0.108 0.000 2.181 215 N HA -0.061 4.679 4.740 -0.000 0.000 0.207 215 N C 1.548 176.980 175.510 -0.129 0.000 1.182 215 N CA 0.091 53.117 53.050 -0.041 0.000 0.893 215 N CB 0.236 38.706 38.487 -0.029 0.000 1.032 215 N HN 0.432 nan 8.380 nan 0.000 0.513 216 W N 2.926 124.210 121.300 -0.027 0.000 2.275 216 W HA -0.264 4.396 4.660 -0.000 0.000 0.321 216 W C 1.274 177.746 176.519 -0.079 0.000 1.269 216 W CA 0.875 58.166 57.345 -0.091 0.000 1.274 216 W CB -1.078 28.483 29.460 0.169 0.000 1.141 216 W HN -0.052 nan 8.180 nan 0.000 0.493 217 K N 0.551 120.111 120.400 -1.399 0.000 2.089 217 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 217 K C 2.317 178.609 176.600 -0.514 0.000 1.048 217 K CA 2.280 57.797 56.287 -1.285 0.000 0.926 217 K CB -0.111 31.654 32.500 -1.225 0.000 0.714 217 K HN -0.020 nan 8.250 nan 0.000 0.448 218 K N 0.388 120.567 120.400 -0.368 0.000 2.137 218 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 218 K C 2.110 178.615 176.600 -0.157 0.000 1.052 218 K CA 0.523 56.682 56.287 -0.214 0.000 0.961 218 K CB -0.173 32.227 32.500 -0.167 0.000 0.741 218 K HN 0.173 nan 8.250 nan 0.000 0.452 219 L N 0.987 122.116 121.223 -0.157 0.000 2.051 219 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 219 L C 2.150 178.964 176.870 -0.092 0.000 1.076 219 L CA 1.134 55.894 54.840 -0.135 0.000 0.758 219 L CB -0.278 41.661 42.059 -0.200 0.000 0.890 219 L HN 0.120 nan 8.230 nan 0.000 0.433 220 I N -1.532 119.006 120.570 -0.053 0.000 2.585 220 I HA -0.067 4.103 4.170 -0.000 0.000 0.254 220 I C 0.995 177.089 176.117 -0.039 0.000 1.129 220 I CA 0.767 62.062 61.300 -0.009 0.000 1.455 220 I CB -0.510 37.538 38.000 0.081 0.000 1.111 220 I HN 0.242 nan 8.210 nan 0.000 0.433 221 Q N 2.527 122.279 119.800 -0.080 0.000 2.569 221 Q HA 0.208 4.548 4.340 -0.000 0.000 0.226 221 Q C -1.512 174.430 176.000 -0.097 0.000 1.136 221 Q CA -1.901 53.847 55.803 -0.090 0.000 0.947 221 Q CB 0.983 29.650 28.738 -0.118 0.000 1.218 221 Q HN 0.241 nan 8.270 nan 0.000 0.547 222 P HA -0.183 nan 4.420 nan 0.000 0.218 222 P C -0.281 176.974 177.300 -0.074 0.000 1.146 222 P CA 1.266 64.322 63.100 -0.073 0.000 0.813 222 P CB 0.487 32.151 31.700 -0.061 0.000 0.778 223 R N -1.994 118.455 120.500 -0.085 0.000 2.979 223 R HA 0.477 4.817 4.340 -0.000 0.000 0.245 223 R C -0.487 175.740 176.300 -0.122 0.000 1.104 223 R CA -0.669 55.374 56.100 -0.094 0.000 1.056 223 R CB -0.113 30.139 30.300 -0.080 0.000 1.265 223 R HN -0.107 nan 8.270 nan 0.000 0.470 224 G N 0.362 109.069 108.800 -0.154 0.000 2.503 224 G HA2 0.533 4.493 3.960 -0.000 0.000 0.257 224 G HA3 0.533 4.493 3.960 -0.000 0.000 0.257 224 G C -0.170 174.532 174.900 -0.331 0.000 1.214 224 G CA -0.292 44.668 45.100 -0.233 0.000 0.839 224 G HN 0.762 nan 8.290 nan 0.000 0.559 225 G N 0.369 108.941 108.800 -0.381 0.000 2.975 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.299 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.299 225 G C -0.463 174.278 174.900 -0.265 0.000 1.587 225 G CA -0.559 44.339 45.100 -0.336 0.000 1.052 225 G HN 0.786 nan 8.290 nan 0.000 0.545 226 H N 2.032 121.089 119.070 -0.022 0.000 2.490 226 H HA 0.309 4.865 4.556 -0.000 0.000 0.285 226 H C 1.752 177.081 175.328 0.002 0.000 1.127 226 H CA -1.138 54.905 56.048 -0.010 0.000 0.993 226 H CB -0.095 29.666 29.762 -0.002 0.000 1.653 226 H HN 0.355 nan 8.280 nan 0.000 0.557 227 L N 0.192 121.473 121.223 0.097 0.000 2.171 227 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 227 L C 1.325 178.271 176.870 0.127 0.000 1.084 227 L CA 1.599 56.477 54.840 0.065 0.000 0.771 227 L CB -0.295 41.690 42.059 -0.124 0.000 0.890 227 L HN 0.425 nan 8.230 nan 0.000 0.437 228 D N -0.252 120.204 120.400 0.093 0.000 2.362 228 D HA -0.145 4.495 4.640 -0.000 0.000 0.215 228 D C 1.994 178.350 176.300 0.094 0.000 0.978 228 D CA 1.292 55.344 54.000 0.088 0.000 0.921 228 D CB 0.044 40.880 40.800 0.060 0.000 0.895 228 D HN 0.334 nan 8.370 nan 0.000 0.494 229 V N -0.088 119.888 119.914 0.103 0.000 3.174 229 V HA 0.006 4.126 4.120 -0.000 0.000 0.254 229 V C 2.212 178.351 176.094 0.076 0.000 1.120 229 V CA 0.489 62.828 62.300 0.064 0.000 1.114 229 V CB 0.232 32.064 31.823 0.015 0.000 0.756 229 V HN 0.131 nan 8.190 nan 0.000 0.467 230 L N -1.996 119.321 121.223 0.157 0.000 2.642 230 L HA 0.317 4.657 4.340 -0.000 0.000 0.233 230 L C 0.010 176.903 176.870 0.039 0.000 1.077 230 L CA 0.293 55.198 54.840 0.108 0.000 0.879 230 L CB 0.597 42.754 42.059 0.163 0.000 1.151 230 L HN 0.261 nan 8.230 nan 0.000 0.495 231 Y N -0.199 120.108 120.300 0.012 0.000 2.393 231 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 231 Y C 0.134 176.038 175.900 0.007 0.000 0.988 231 Y CA -1.089 57.016 58.100 0.008 0.000 1.078 231 Y CB 1.626 40.091 38.460 0.008 0.000 1.203 231 Y HN -0.075 nan 8.280 nan 0.000 0.453 232 R N 0.000 120.581 120.500 0.135 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.082 0.000 0.921 232 R CB 0.000 30.335 30.300 0.059 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535