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 3jrm_1_Q DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.417 121.920 120.500 0.006 0.000 2.062 5 R HA 0.010 4.349 4.340 -0.001 0.000 0.229 5 R C 1.779 178.084 176.300 0.008 0.000 1.128 5 R CA 1.590 57.694 56.100 0.007 0.000 0.960 5 R CB -0.217 30.086 30.300 0.005 0.000 0.855 5 R HN 0.657 nan 8.270 nan 0.000 0.432 6 A N 1.492 124.316 122.820 0.006 0.000 1.940 6 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 6 A C 2.383 179.973 177.584 0.009 0.000 1.176 6 A CA 1.779 53.819 52.037 0.006 0.000 0.631 6 A CB -0.726 18.276 19.000 0.004 0.000 0.814 6 A HN 0.403 nan 8.150 nan 0.000 0.446 7 A N -0.341 122.485 122.820 0.009 0.000 1.908 7 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 7 A C 2.184 179.777 177.584 0.015 0.000 1.181 7 A CA 1.544 53.587 52.037 0.011 0.000 0.627 7 A CB -0.581 18.424 19.000 0.010 0.000 0.818 7 A HN 0.483 nan 8.150 nan 0.000 0.445 8 L N -0.590 120.642 121.223 0.015 0.000 2.017 8 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 8 L C 2.518 179.401 176.870 0.022 0.000 1.073 8 L CA 1.378 56.229 54.840 0.018 0.000 0.745 8 L CB -0.476 41.592 42.059 0.015 0.000 0.894 8 L HN 0.385 nan 8.230 nan 0.000 0.432 9 I N -0.738 119.844 120.570 0.019 0.000 2.208 9 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 9 I C 2.657 178.790 176.117 0.026 0.000 1.097 9 I CA 1.075 62.387 61.300 0.021 0.000 1.363 9 I CB -0.234 37.775 38.000 0.016 0.000 1.051 9 I HN 0.328 nan 8.210 nan 0.000 0.413 10 Q N 1.231 121.045 119.800 0.023 0.000 2.084 10 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 10 Q C 1.893 177.912 176.000 0.032 0.000 0.978 10 Q CA 1.706 57.524 55.803 0.024 0.000 0.844 10 Q CB -0.234 28.515 28.738 0.017 0.000 0.898 10 Q HN 0.423 nan 8.270 nan 0.000 0.426 11 N N -0.163 118.556 118.700 0.032 0.000 2.069 11 N HA -0.148 4.592 4.740 -0.001 0.000 0.191 11 N C 1.738 177.285 175.510 0.062 0.000 1.031 11 N CA 1.113 54.186 53.050 0.038 0.000 0.852 11 N CB -0.488 38.019 38.487 0.034 0.000 1.018 11 N HN 0.255 nan 8.380 nan 0.000 0.423 12 L N 0.866 122.129 121.223 0.066 0.000 1.990 12 L HA -0.188 4.151 4.340 -0.001 0.000 0.213 12 L C 2.452 179.395 176.870 0.122 0.000 1.072 12 L CA 1.477 56.373 54.840 0.094 0.000 0.755 12 L CB -0.200 41.892 42.059 0.056 0.000 0.889 12 L HN 0.201 nan 8.230 nan 0.000 0.432 13 R N -0.669 119.881 120.500 0.083 0.000 2.115 13 R HA -0.115 4.225 4.340 -0.001 0.000 0.226 13 R C 1.835 178.184 176.300 0.082 0.000 1.100 13 R CA 1.104 57.256 56.100 0.086 0.000 0.980 13 R CB -0.244 30.090 30.300 0.057 0.000 0.875 13 R HN 0.369 nan 8.270 nan 0.000 0.445 14 D N 0.297 120.732 120.400 0.058 0.000 2.144 14 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 14 D C 1.870 178.182 176.300 0.019 0.000 0.984 14 D CA 1.757 55.777 54.000 0.034 0.000 0.834 14 D CB -0.112 40.700 40.800 0.021 0.000 0.955 14 D HN 0.219 nan 8.370 nan 0.000 0.465 15 S N -1.322 114.403 115.700 0.041 0.000 2.527 15 S HA -0.058 4.411 4.470 -0.001 0.000 0.222 15 S C 0.396 174.881 174.600 -0.191 0.000 0.985 15 S CA 0.007 58.178 58.200 -0.048 0.000 0.921 15 S CB -0.141 63.062 63.200 0.006 0.000 0.772 15 S HN 0.177 nan 8.310 nan 0.000 0.529 16 Y N 2.578 122.882 120.300 0.006 0.000 2.609 16 Y HA 0.396 4.945 4.550 -0.001 0.000 0.350 16 Y C 0.559 176.468 175.900 0.016 0.000 1.050 16 Y CA -0.832 57.271 58.100 0.006 0.000 1.290 16 Y CB 0.971 39.435 38.460 0.006 0.000 1.094 16 Y HN 0.262 nan 8.280 nan 0.000 0.583 17 T N -3.186 111.422 114.554 0.092 0.000 2.884 17 T HA 0.183 4.532 4.350 -0.001 0.000 0.277 17 T C 1.142 175.897 174.700 0.091 0.000 0.976 17 T CA -0.607 61.541 62.100 0.079 0.000 0.956 17 T CB 1.477 70.365 68.868 0.033 0.000 1.113 17 T HN 0.433 nan 8.240 nan 0.000 0.554 18 E N 0.168 120.425 120.200 0.095 0.000 2.265 18 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 18 E C 1.854 178.500 176.600 0.077 0.000 0.996 18 E CA 1.483 57.955 56.400 0.121 0.000 0.832 18 E CB -0.689 29.081 29.700 0.115 0.000 0.756 18 E HN 0.823 nan 8.360 nan 0.000 0.491 19 T N -0.146 114.426 114.554 0.030 0.000 2.904 19 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 19 T C 2.054 176.767 174.700 0.022 0.000 1.059 19 T CA 1.168 63.288 62.100 0.035 0.000 1.137 19 T CB -0.113 68.755 68.868 0.001 0.000 0.879 19 T HN 0.083 nan 8.240 nan 0.000 0.467 20 S N 2.429 118.127 115.700 -0.005 0.000 2.356 20 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 20 S C 2.554 177.103 174.600 -0.085 0.000 1.032 20 S CA 1.436 59.607 58.200 -0.047 0.000 1.005 20 S CB -0.533 62.650 63.200 -0.028 0.000 0.867 20 S HN 0.745 nan 8.310 nan 0.000 0.449 21 S N 1.466 117.138 115.700 -0.047 0.000 2.387 21 S HA -0.006 4.464 4.470 -0.001 0.000 0.226 21 S C 1.612 176.000 174.600 -0.355 0.000 1.026 21 S CA 0.638 58.723 58.200 -0.191 0.000 0.972 21 S CB -0.696 62.486 63.200 -0.029 0.000 0.814 21 S HN 0.418 nan 8.310 nan 0.000 0.477 22 F N 3.218 122.989 119.950 -0.298 0.000 2.146 22 F HA 0.157 4.684 4.527 -0.001 0.000 0.298 22 F C 2.553 178.175 175.800 -0.297 0.000 1.096 22 F CA 0.417 58.231 58.000 -0.310 0.000 1.275 22 F CB -1.025 37.848 39.000 -0.210 0.000 1.008 22 F HN 0.248 nan 8.300 nan 0.000 0.480 23 A N 0.001 122.662 122.820 -0.266 0.000 1.903 23 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 23 A C 2.347 179.676 177.584 -0.425 0.000 1.191 23 A CA 2.466 54.315 52.037 -0.313 0.000 0.638 23 A CB -1.488 17.407 19.000 -0.176 0.000 0.823 23 A HN 0.270 nan 8.150 nan 0.000 0.451 24 V N 0.379 120.001 119.914 -0.487 0.000 2.343 24 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 24 V C 2.423 177.988 176.094 -0.882 0.000 1.051 24 V CA 1.765 63.645 62.300 -0.700 0.000 1.036 24 V CB -0.643 30.675 31.823 -0.841 0.000 0.654 24 V HN 0.531 nan 8.190 nan 0.000 0.451 25 I N -0.118 119.969 120.570 -0.805 0.000 2.315 25 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 25 I C 2.506 178.363 176.117 -0.433 0.000 1.117 25 I CA 1.457 62.393 61.300 -0.607 0.000 1.404 25 I CB -1.069 36.591 38.000 -0.567 0.000 1.071 25 I HN 0.468 nan 8.210 nan 0.000 0.419 26 E N 0.453 120.282 120.200 -0.619 0.000 2.051 26 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 26 E C 2.033 178.498 176.600 -0.226 0.000 0.991 26 E CA 1.423 57.543 56.400 -0.466 0.000 0.799 26 E CB 0.005 29.366 29.700 -0.565 0.000 0.748 26 E HN 0.328 nan 8.360 nan 0.000 0.449 27 E N 0.317 120.387 120.200 -0.216 0.000 2.077 27 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 27 E C 1.596 178.257 176.600 0.102 0.000 0.989 27 E CA 1.292 57.650 56.400 -0.071 0.000 0.800 27 E CB -0.302 29.342 29.700 -0.093 0.000 0.746 27 E HN 0.272 nan 8.360 nan 0.000 0.452 28 W N 0.667 121.883 121.300 -0.139 0.000 2.338 28 W HA 0.024 4.684 4.660 -0.000 0.000 0.304 28 W C 2.471 178.938 176.519 -0.086 0.000 1.212 28 W CA 1.329 58.612 57.345 -0.104 0.000 1.264 28 W CB -1.301 28.093 29.460 -0.110 0.000 1.142 28 W HN 0.274 nan 8.180 nan 0.000 0.512 29 A N -0.370 122.523 122.820 0.121 0.000 1.969 29 A HA 0.137 4.457 4.320 -0.001 0.000 0.218 29 A C 2.030 179.629 177.584 0.025 0.000 1.169 29 A CA 2.358 54.425 52.037 0.050 0.000 0.635 29 A CB -0.807 18.196 19.000 0.005 0.000 0.810 29 A HN 0.115 nan 8.150 nan 0.000 0.445 30 A N -1.127 121.701 122.820 0.013 0.000 2.666 30 A HA 0.473 4.792 4.320 -0.001 0.000 0.221 30 A C 2.312 179.903 177.584 0.013 0.000 2.097 30 A CA 0.979 53.017 52.037 0.003 0.000 0.835 30 A CB -1.381 17.609 19.000 -0.017 0.000 1.409 30 A HN 0.684 nan 8.150 nan 0.000 0.531 31 G N -0.666 108.142 108.800 0.013 0.000 2.491 31 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 31 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 31 G C 1.498 176.410 174.900 0.021 0.000 1.180 31 G CA 2.080 47.189 45.100 0.015 0.000 0.774 31 G HN 0.488 nan 8.290 nan 0.000 0.562 32 T N 1.332 115.913 114.554 0.044 0.000 2.708 32 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 32 T C 2.439 177.123 174.700 -0.027 0.000 1.037 32 T CA 1.119 63.227 62.100 0.013 0.000 1.146 32 T CB -0.274 68.603 68.868 0.014 0.000 0.865 32 T HN 0.147 nan 8.240 nan 0.000 0.435 33 L N 0.638 121.848 121.223 -0.022 0.000 2.131 33 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 33 L C 2.982 179.844 176.870 -0.014 0.000 1.092 33 L CA 1.220 56.043 54.840 -0.030 0.000 0.759 33 L CB -0.492 41.556 42.059 -0.019 0.000 0.903 33 L HN 0.314 nan 8.230 nan 0.000 0.435 34 Q N -0.424 119.374 119.800 -0.004 0.000 2.046 34 Q HA -0.256 4.084 4.340 -0.001 0.000 0.200 34 Q C 2.135 178.136 176.000 0.002 0.000 0.975 34 Q CA 1.675 57.478 55.803 -0.000 0.000 0.836 34 Q CB 0.026 28.765 28.738 0.002 0.000 0.896 34 Q HN 0.336 nan 8.270 nan 0.000 0.428 35 E N 1.093 121.295 120.200 0.003 0.000 2.085 35 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 35 E C 1.692 178.302 176.600 0.016 0.000 0.994 35 E CA 1.257 57.662 56.400 0.009 0.000 0.801 35 E CB -0.339 29.365 29.700 0.008 0.000 0.743 35 E HN 0.347 nan 8.360 nan 0.000 0.453 36 I N 0.740 121.315 120.570 0.009 0.000 2.163 36 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 36 I C 2.578 178.705 176.117 0.017 0.000 1.085 36 I CA 1.426 62.740 61.300 0.024 0.000 1.347 36 I CB -0.380 37.619 38.000 -0.002 0.000 1.044 36 I HN 0.195 nan 8.210 nan 0.000 0.408 37 E N 0.904 121.106 120.200 0.003 0.000 2.070 37 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 37 E C 2.248 178.849 176.600 0.002 0.000 1.004 37 E CA 1.715 58.114 56.400 -0.001 0.000 0.805 37 E CB -0.390 29.309 29.700 -0.003 0.000 0.744 37 E HN 0.590 nan 8.360 nan 0.000 0.451 38 G N 1.183 109.988 108.800 0.007 0.000 2.418 38 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 38 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 38 G C 1.743 176.650 174.900 0.012 0.000 1.158 38 G CA 0.724 45.830 45.100 0.009 0.000 0.771 38 G HN 0.208 nan 8.290 nan 0.000 0.545 39 I N 1.433 122.017 120.570 0.023 0.000 2.208 39 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 39 I C 3.302 179.415 176.117 -0.006 0.000 1.097 39 I CA 0.975 62.292 61.300 0.029 0.000 1.363 39 I CB -0.227 37.823 38.000 0.083 0.000 1.051 39 I HN 0.255 nan 8.210 nan 0.000 0.413 40 A N 0.654 123.466 122.820 -0.013 0.000 1.908 40 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 40 A C 2.315 179.881 177.584 -0.029 0.000 1.181 40 A CA 1.569 53.583 52.037 -0.037 0.000 0.627 40 A CB -0.317 18.664 19.000 -0.031 0.000 0.818 40 A HN 0.215 nan 8.150 nan 0.000 0.445 41 K N -0.269 120.123 120.400 -0.014 0.000 2.103 41 K HA 0.082 4.401 4.320 -0.001 0.000 0.204 41 K C 2.311 178.910 176.600 -0.002 0.000 1.052 41 K CA 1.162 57.445 56.287 -0.007 0.000 0.945 41 K CB -0.859 31.639 32.500 -0.002 0.000 0.722 41 K HN 0.430 nan 8.250 nan 0.000 0.443 42 A N 1.823 124.643 122.820 -0.000 0.000 1.873 42 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 42 A C 2.454 180.039 177.584 0.002 0.000 1.193 42 A CA 2.509 54.548 52.037 0.004 0.000 0.629 42 A CB -0.792 18.211 19.000 0.006 0.000 0.826 42 A HN 0.306 nan 8.150 nan 0.000 0.447 43 A N -0.394 122.418 122.820 -0.013 0.000 1.902 43 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 43 A C 2.513 180.103 177.584 0.011 0.000 1.181 43 A CA 2.243 54.269 52.037 -0.019 0.000 0.623 43 A CB -1.038 17.922 19.000 -0.066 0.000 0.818 43 A HN 1.152 nan 8.150 nan 0.000 0.443 44 A N -0.884 121.934 122.820 -0.002 0.000 1.969 44 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 44 A C 2.060 179.682 177.584 0.065 0.000 1.169 44 A CA 1.619 53.667 52.037 0.018 0.000 0.635 44 A CB -0.406 18.587 19.000 -0.012 0.000 0.810 44 A HN 0.559 nan 8.150 nan 0.000 0.445 45 E N 0.066 120.290 120.200 0.040 0.000 2.047 45 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 45 E C 2.305 178.934 176.600 0.049 0.000 0.987 45 E CA 1.112 57.535 56.400 0.039 0.000 0.799 45 E CB -0.247 29.467 29.700 0.023 0.000 0.752 45 E HN 0.496 nan 8.360 nan 0.000 0.449 46 A N 1.058 123.907 122.820 0.048 0.000 1.940 46 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 46 A C 2.125 179.751 177.584 0.070 0.000 1.176 46 A CA 1.708 53.774 52.037 0.048 0.000 0.631 46 A CB -0.937 18.083 19.000 0.034 0.000 0.814 46 A HN 0.432 nan 8.150 nan 0.000 0.446 47 H N -0.343 118.727 119.070 -0.001 0.000 2.387 47 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 47 H C 2.252 177.584 175.328 0.007 0.000 1.090 47 H CA 1.634 57.682 56.048 0.001 0.000 1.332 47 H CB -0.255 29.498 29.762 -0.015 0.000 1.386 47 H HN 0.443 nan 8.280 nan 0.000 0.516 48 G N 0.278 109.112 108.800 0.057 0.000 2.404 48 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 48 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 48 G C 1.946 176.832 174.900 -0.023 0.000 1.174 48 G CA 0.902 46.008 45.100 0.010 0.000 0.780 48 G HN 0.323 nan 8.290 nan 0.000 0.537 49 V N 1.240 121.154 119.914 0.000 0.000 2.252 49 V HA -0.222 3.897 4.120 -0.001 0.000 0.249 49 V C 2.812 178.914 176.094 0.013 0.000 1.056 49 V CA 1.903 64.210 62.300 0.012 0.000 1.022 49 V CB -0.428 31.410 31.823 0.025 0.000 0.641 49 V HN 0.399 nan 8.190 nan 0.000 0.445 50 I N -0.521 120.045 120.570 -0.006 0.000 2.252 50 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 50 I C 2.722 178.798 176.117 -0.068 0.000 1.102 50 I CA 1.685 62.992 61.300 0.011 0.000 1.385 50 I CB -0.493 37.496 38.000 -0.019 0.000 1.064 50 I HN 0.210 nan 8.210 nan 0.000 0.414 51 R N 1.309 121.702 120.500 -0.177 0.000 2.091 51 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 51 R C 1.441 177.701 176.300 -0.068 0.000 1.136 51 R CA 1.825 57.821 56.100 -0.173 0.000 0.959 51 R CB -0.244 29.932 30.300 -0.206 0.000 0.856 51 R HN 0.359 nan 8.270 nan 0.000 0.437 52 N N 0.419 119.100 118.700 -0.031 0.000 2.515 52 N HA 0.004 4.744 4.740 -0.001 0.000 0.191 52 N C -0.491 175.038 175.510 0.032 0.000 1.182 52 N CA 0.368 53.419 53.050 0.001 0.000 0.879 52 N CB 0.494 38.984 38.487 0.005 0.000 0.984 52 N HN 0.065 nan 8.380 nan 0.000 0.453 53 S N -0.376 115.365 115.700 0.069 0.000 2.565 53 S HA 0.413 4.883 4.470 -0.001 0.000 0.290 53 S C 0.219 174.922 174.600 0.172 0.000 1.150 53 S CA -0.545 57.741 58.200 0.143 0.000 1.058 53 S CB 1.962 65.328 63.200 0.278 0.000 1.032 53 S HN -0.004 nan 8.310 nan 0.000 0.510 54 T N 2.967 117.618 114.554 0.162 0.000 2.771 54 T HA 0.417 4.767 4.350 -0.001 0.000 0.281 54 T C -1.197 173.653 174.700 0.251 0.000 0.982 54 T CA -0.202 61.999 62.100 0.167 0.000 0.978 54 T CB 0.203 69.121 68.868 0.082 0.000 0.930 54 T HN 0.382 nan 8.240 nan 0.000 0.447 55 Y N 1.606 121.904 120.300 -0.002 0.000 2.320 55 Y HA 0.621 5.170 4.550 -0.003 0.000 0.334 55 Y C 0.814 176.714 175.900 -0.000 0.000 1.055 55 Y CA -0.676 57.424 58.100 0.000 0.000 1.143 55 Y CB 1.446 39.908 38.460 0.004 0.000 1.193 55 Y HN 0.830 nan 8.280 nan 0.000 0.477 56 G N 2.194 111.027 108.800 0.055 0.000 0.000 56 G HA2 0.261 4.220 3.960 -0.001 0.000 0.000 56 G HA3 0.261 4.220 3.960 -0.001 0.000 0.000 56 G C 0.515 175.422 174.900 0.011 0.000 0.000 56 G CA -0.824 44.296 45.100 0.033 0.000 0.000 56 G HN 0.607 nan 8.290 nan 0.000 0.000 57 R N -0.549 119.956 120.500 0.009 0.000 2.170 57 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 57 R C 2.542 178.827 176.300 -0.024 0.000 1.145 57 R CA 1.834 57.934 56.100 0.000 0.000 0.984 57 R CB -0.546 29.754 30.300 0.000 0.000 0.869 57 R HN 0.517 nan 8.270 nan 0.000 0.455 58 A N 0.655 123.449 122.820 -0.043 0.000 1.948 58 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 58 A C 1.968 179.495 177.584 -0.095 0.000 1.177 58 A CA 1.639 53.638 52.037 -0.064 0.000 0.636 58 A CB -0.367 18.590 19.000 -0.072 0.000 0.815 58 A HN 0.369 nan 8.150 nan 0.000 0.449 59 Q N -0.727 118.985 119.800 -0.147 0.000 2.297 59 Q HA 0.194 4.533 4.340 -0.001 0.000 0.204 59 Q C 2.018 177.972 176.000 -0.077 0.000 0.962 59 Q CA 1.201 56.874 55.803 -0.216 0.000 0.879 59 Q CB -0.548 27.863 28.738 -0.545 0.000 0.947 59 Q HN 0.661 nan 8.270 nan 0.000 0.462 60 A N 0.030 122.834 122.820 -0.027 0.000 2.206 60 A HA -0.073 4.246 4.320 -0.001 0.000 0.211 60 A C 1.471 179.043 177.584 -0.021 0.000 1.158 60 A CA 0.732 52.766 52.037 -0.005 0.000 0.761 60 A CB -0.043 18.961 19.000 0.007 0.000 0.801 60 A HN 0.284 nan 8.150 nan 0.000 0.473 61 E N -1.055 119.126 120.200 -0.031 0.000 2.452 61 E HA 0.123 4.472 4.350 -0.001 0.000 0.197 61 E C 0.317 176.900 176.600 -0.028 0.000 1.022 61 E CA 0.152 56.535 56.400 -0.028 0.000 0.890 61 E CB 0.296 29.979 29.700 -0.029 0.000 0.918 61 E HN 0.433 nan 8.360 nan 0.000 0.496 62 K N 0.156 120.537 120.400 -0.032 0.000 2.464 62 K HA 0.329 4.649 4.320 -0.001 0.000 0.253 62 K C -1.306 175.289 176.600 -0.010 0.000 0.933 62 K CA -0.484 55.789 56.287 -0.023 0.000 0.801 62 K CB 2.016 34.498 32.500 -0.029 0.000 1.271 62 K HN -0.200 nan 8.250 nan 0.000 0.430 63 S N 4.341 120.045 115.700 0.007 0.000 2.465 63 S HA 0.278 4.747 4.470 -0.001 0.000 0.279 63 S C -2.456 172.185 174.600 0.069 0.000 1.201 63 S CA -1.107 57.119 58.200 0.043 0.000 1.053 63 S CB 0.738 63.964 63.200 0.044 0.000 0.953 63 S HN 0.415 nan 8.310 nan 0.000 0.488 64 P HA 0.119 nan 4.420 nan 0.000 0.261 64 P C 0.296 177.637 177.300 0.067 0.000 1.203 64 P CA 0.051 63.197 63.100 0.077 0.000 0.767 64 P CB 0.369 32.133 31.700 0.107 0.000 0.785 65 E N 1.852 122.075 120.200 0.039 0.000 2.268 65 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 65 E C 1.690 178.301 176.600 0.018 0.000 0.995 65 E CA 0.633 57.051 56.400 0.030 0.000 0.836 65 E CB 0.108 29.820 29.700 0.020 0.000 0.763 65 E HN 0.582 nan 8.360 nan 0.000 0.491 66 Q N 0.585 120.395 119.800 0.016 0.000 2.084 66 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 66 Q C 2.188 178.181 176.000 -0.012 0.000 0.978 66 Q CA 1.067 56.875 55.803 0.008 0.000 0.844 66 Q CB 0.085 28.831 28.738 0.014 0.000 0.898 66 Q HN 0.312 nan 8.270 nan 0.000 0.426 67 L N 0.211 121.418 121.223 -0.027 0.000 2.056 67 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 67 L C 2.468 179.243 176.870 -0.158 0.000 1.078 67 L CA 0.804 55.572 54.840 -0.120 0.000 0.749 67 L CB -0.626 41.313 42.059 -0.201 0.000 0.901 67 L HN 0.303 nan 8.230 nan 0.000 0.433 68 L N 0.093 121.272 121.223 -0.074 0.000 2.079 68 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 68 L C 2.710 179.571 176.870 -0.015 0.000 1.081 68 L CA 1.446 56.269 54.840 -0.028 0.000 0.752 68 L CB -1.126 40.958 42.059 0.040 0.000 0.896 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -0.533 108.263 108.800 -0.007 0.000 2.404 69 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 69 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 69 G C 1.607 176.513 174.900 0.010 0.000 1.174 69 G CA 0.821 45.925 45.100 0.007 0.000 0.780 69 G HN 0.162 nan 8.290 nan 0.000 0.537 70 V N 1.008 120.918 119.914 -0.007 0.000 2.287 70 V HA -0.171 3.949 4.120 -0.001 0.000 0.248 70 V C 2.961 179.069 176.094 0.023 0.000 1.053 70 V CA 1.714 64.014 62.300 -0.000 0.000 1.027 70 V CB -0.488 31.319 31.823 -0.027 0.000 0.646 70 V HN 0.341 nan 8.190 nan 0.000 0.447 71 L N -0.543 120.673 121.223 -0.012 0.000 2.046 71 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 71 L C 2.631 179.559 176.870 0.096 0.000 1.077 71 L CA 1.747 56.610 54.840 0.039 0.000 0.747 71 L CB -0.589 41.444 42.059 -0.042 0.000 0.896 71 L HN 0.346 nan 8.230 nan 0.000 0.432 72 Q N 0.336 120.172 119.800 0.059 0.000 2.170 72 Q HA -0.216 4.123 4.340 -0.001 0.000 0.203 72 Q C 2.211 178.254 176.000 0.071 0.000 0.976 72 Q CA 1.520 57.361 55.803 0.062 0.000 0.858 72 Q CB -0.126 28.639 28.738 0.045 0.000 0.907 72 Q HN 0.249 nan 8.270 nan 0.000 0.433 73 R N -1.447 119.100 120.500 0.078 0.000 2.073 73 R HA -0.153 4.186 4.340 -0.001 0.000 0.229 73 R C 1.969 178.337 176.300 0.112 0.000 1.120 73 R CA 1.253 57.400 56.100 0.079 0.000 0.967 73 R CB -0.371 29.969 30.300 0.067 0.000 0.862 73 R HN 0.391 nan 8.270 nan 0.000 0.436 74 Y N 1.398 121.699 120.300 0.003 0.000 2.145 74 Y HA -0.251 4.299 4.550 -0.001 0.000 0.286 74 Y C 2.352 178.257 175.900 0.007 0.000 1.145 74 Y CA 2.124 60.224 58.100 -0.001 0.000 1.148 74 Y CB -0.371 38.086 38.460 -0.005 0.000 0.981 74 Y HN 0.156 nan 8.280 nan 0.000 0.507 75 Q N -0.158 119.635 119.800 -0.012 0.000 2.124 75 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 75 Q C 1.477 177.444 176.000 -0.056 0.000 0.977 75 Q CA 2.000 57.749 55.803 -0.090 0.000 0.850 75 Q CB -0.103 28.647 28.738 0.019 0.000 0.901 75 Q HN 0.463 nan 8.270 nan 0.000 0.429 76 D N 0.308 120.712 120.400 0.007 0.000 2.144 76 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 76 D C 1.843 178.148 176.300 0.008 0.000 0.978 76 D CA 0.688 54.723 54.000 0.058 0.000 0.833 76 D CB -0.159 40.675 40.800 0.057 0.000 0.961 76 D HN 0.253 nan 8.370 nan 0.000 0.470 77 L N 0.471 121.660 121.223 -0.056 0.000 1.994 77 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 77 L C 2.224 179.013 176.870 -0.136 0.000 1.071 77 L CA 1.578 56.365 54.840 -0.089 0.000 0.745 77 L CB -0.447 41.560 42.059 -0.087 0.000 0.892 77 L HN 0.031 nan 8.230 nan 0.000 0.431 78 C N -0.445 118.688 119.300 -0.278 0.000 2.401 78 C HA -0.267 4.193 4.460 -0.001 0.000 0.276 78 C C 2.696 177.671 174.990 -0.026 0.000 1.233 78 C CA 1.324 60.191 59.018 -0.252 0.000 1.753 78 C CB -1.663 25.807 27.740 -0.449 0.000 2.029 78 C HN 0.720 nan 8.230 nan 0.000 0.478 79 H N 0.971 119.977 119.070 -0.107 0.000 2.319 79 H HA -0.148 4.408 4.556 -0.001 0.000 0.299 79 H C 1.960 177.323 175.328 0.059 0.000 1.092 79 H CA 1.751 57.782 56.048 -0.027 0.000 1.302 79 H CB -0.101 29.644 29.762 -0.029 0.000 1.373 79 H HN 0.460 nan 8.280 nan 0.000 0.497 80 N N 0.440 119.098 118.700 -0.071 0.000 2.142 80 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 80 N C 2.179 177.743 175.510 0.091 0.000 1.023 80 N CA 1.101 54.097 53.050 -0.090 0.000 0.852 80 N CB -0.445 38.002 38.487 -0.067 0.000 0.998 80 N HN 0.194 nan 8.380 nan 0.000 0.424 81 V N 0.909 120.884 119.914 0.101 0.000 2.407 81 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 81 V C 2.042 178.288 176.094 0.253 0.000 1.055 81 V CA 1.350 63.746 62.300 0.160 0.000 1.049 81 V CB -0.694 31.062 31.823 -0.110 0.000 0.662 81 V HN 0.276 nan 8.190 nan 0.000 0.455 82 Y N 0.026 120.376 120.300 0.083 0.000 2.145 82 Y HA -0.301 4.248 4.550 -0.000 0.000 0.286 82 Y C 2.616 178.591 175.900 0.126 0.000 1.145 82 Y CA 2.238 60.400 58.100 0.104 0.000 1.148 82 Y CB -0.407 38.105 38.460 0.088 0.000 0.981 82 Y HN 0.241 nan 8.280 nan 0.000 0.507 83 C N 0.231 119.729 119.300 0.330 0.000 2.435 83 C HA -0.171 4.288 4.460 -0.001 0.000 0.279 83 C C 2.566 177.618 174.990 0.103 0.000 1.321 83 C CA 1.303 60.448 59.018 0.211 0.000 1.752 83 C CB -1.079 26.752 27.740 0.150 0.000 1.959 83 C HN 0.633 nan 8.230 nan 0.000 0.500 84 Q N 0.691 120.566 119.800 0.124 0.000 2.083 84 Q HA -0.061 4.279 4.340 -0.001 0.000 0.198 84 Q C 2.543 178.545 176.000 0.004 0.000 0.969 84 Q CA 1.571 57.405 55.803 0.052 0.000 0.838 84 Q CB -0.342 28.486 28.738 0.149 0.000 0.900 84 Q HN 0.703 nan 8.270 nan 0.000 0.436 85 A N 1.419 124.356 122.820 0.194 0.000 1.917 85 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 85 A C 1.912 179.475 177.584 -0.035 0.000 1.182 85 A CA 1.532 53.652 52.037 0.138 0.000 0.633 85 A CB -0.410 18.672 19.000 0.137 0.000 0.819 85 A HN 0.225 nan 8.150 nan 0.000 0.448 86 E N -0.526 119.619 120.200 -0.092 0.000 2.204 86 E HA -0.099 4.250 4.350 -0.001 0.000 0.194 86 E C 2.062 178.627 176.600 -0.058 0.000 0.989 86 E CA 1.415 57.753 56.400 -0.104 0.000 0.824 86 E CB -0.582 29.056 29.700 -0.104 0.000 0.756 86 E HN 0.655 nan 8.360 nan 0.000 0.477 87 T N 1.611 116.152 114.554 -0.021 0.000 2.708 87 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 87 T C 2.119 176.814 174.700 -0.007 0.000 1.037 87 T CA 0.885 63.005 62.100 0.035 0.000 1.146 87 T CB -0.147 68.741 68.868 0.034 0.000 0.865 87 T HN 0.141 nan 8.240 nan 0.000 0.435 88 I N 0.630 121.156 120.570 -0.074 0.000 2.226 88 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 88 I C 2.798 178.920 176.117 0.009 0.000 1.100 88 I CA 1.265 62.534 61.300 -0.051 0.000 1.374 88 I CB -0.394 37.534 38.000 -0.120 0.000 1.057 88 I HN 0.115 nan 8.210 nan 0.000 0.413 89 R N 0.210 120.699 120.500 -0.017 0.000 2.105 89 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 89 R C 2.349 178.623 176.300 -0.043 0.000 1.135 89 R CA 1.928 58.018 56.100 -0.016 0.000 0.967 89 R CB -0.493 29.784 30.300 -0.037 0.000 0.861 89 R HN 0.327 nan 8.270 nan 0.000 0.442 90 T N 0.350 114.844 114.554 -0.101 0.000 2.777 90 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 90 T C 1.917 176.555 174.700 -0.103 0.000 1.040 90 T CA 1.134 63.117 62.100 -0.195 0.000 1.141 90 T CB -0.068 68.496 68.868 -0.507 0.000 0.868 90 T HN -0.010 nan 8.240 nan 0.000 0.444 91 V N 1.323 121.234 119.914 -0.006 0.000 2.295 91 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 91 V C 2.310 178.442 176.094 0.064 0.000 1.049 91 V CA 1.546 63.895 62.300 0.080 0.000 1.024 91 V CB -0.547 31.360 31.823 0.141 0.000 0.648 91 V HN 0.473 nan 8.190 nan 0.000 0.447 92 I N 0.283 120.887 120.570 0.056 0.000 2.162 92 I HA -0.166 4.004 4.170 -0.001 0.000 0.238 92 I C 2.713 178.833 176.117 0.004 0.000 1.076 92 I CA 1.426 62.749 61.300 0.038 0.000 1.353 92 I CB -0.748 37.279 38.000 0.045 0.000 1.063 92 I HN 0.245 nan 8.210 nan 0.000 0.408 93 A N 1.527 124.346 122.820 -0.002 0.000 1.948 93 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 93 A C 2.266 179.846 177.584 -0.007 0.000 1.177 93 A CA 2.084 54.119 52.037 -0.004 0.000 0.636 93 A CB -1.117 17.878 19.000 -0.009 0.000 0.815 93 A HN 0.659 nan 8.150 nan 0.000 0.449 94 I N -4.573 115.988 120.570 -0.015 0.000 3.444 94 I HA 0.074 4.243 4.170 -0.001 0.000 0.287 94 I C 1.435 177.556 176.117 0.006 0.000 1.302 94 I CA 0.778 62.074 61.300 -0.007 0.000 1.368 94 I CB -0.133 37.860 38.000 -0.012 0.000 1.048 94 I HN 0.129 nan 8.210 nan 0.000 0.487 95 R N 0.821 121.323 120.500 0.003 0.000 2.472 95 R HA 0.447 4.787 4.340 -0.001 0.000 0.279 95 R C 0.174 176.461 176.300 -0.022 0.000 0.953 95 R CA -0.369 55.730 56.100 -0.001 0.000 1.088 95 R CB 0.609 30.914 30.300 0.008 0.000 1.197 95 R HN 0.297 nan 8.270 nan 0.000 0.536 96 I N 4.474 125.028 120.570 -0.027 0.000 2.581 96 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 96 I C -1.545 174.564 176.117 -0.013 0.000 1.129 96 I CA -1.296 59.979 61.300 -0.043 0.000 1.397 96 I CB 0.424 38.410 38.000 -0.024 0.000 1.399 96 I HN -0.097 nan 8.210 nan 0.000 0.537 97 P HA 0.086 nan 4.420 nan 0.000 0.279 97 P C -0.427 176.883 177.300 0.016 0.000 1.282 97 P CA -0.662 62.433 63.100 -0.009 0.000 0.788 97 P CB 0.457 32.140 31.700 -0.028 0.000 1.139 98 E N -0.067 120.145 120.200 0.019 0.000 2.708 98 E HA -0.179 4.171 4.350 -0.001 0.000 0.260 98 E C -0.233 176.405 176.600 0.064 0.000 0.937 98 E CA 0.299 56.725 56.400 0.043 0.000 0.953 98 E CB -0.081 29.633 29.700 0.023 0.000 0.915 98 E HN 0.403 nan 8.360 nan 0.000 0.487 99 H N 4.059 123.135 119.070 0.010 0.000 2.803 99 H HA 0.205 4.761 4.556 -0.001 0.000 0.330 99 H C -0.701 174.633 175.328 0.010 0.000 1.057 99 H CA 0.506 56.565 56.048 0.018 0.000 1.458 99 H CB 0.477 30.252 29.762 0.021 0.000 1.470 99 H HN 0.357 nan 8.280 nan 0.000 0.560 100 K N 3.175 123.433 120.400 -0.237 0.000 2.551 100 K HA 0.105 4.424 4.320 -0.001 0.000 0.269 100 K C -0.140 176.346 176.600 -0.189 0.000 0.949 100 K CA -0.911 55.312 56.287 -0.107 0.000 0.849 100 K CB 1.770 34.229 32.500 -0.069 0.000 1.411 100 K HN 0.550 nan 8.250 nan 0.000 0.432 101 E N 0.173 120.334 120.200 -0.065 0.000 2.502 101 E HA 0.108 4.458 4.350 -0.001 0.000 0.194 101 E C -0.062 176.510 176.600 -0.047 0.000 1.062 101 E CA 0.188 56.559 56.400 -0.049 0.000 0.867 101 E CB 0.561 30.264 29.700 0.005 0.000 0.888 101 E HN 0.559 nan 8.360 nan 0.000 0.510 102 A N 0.221 123.010 122.820 -0.053 0.000 2.567 102 A HA 0.506 4.825 4.320 -0.001 0.000 0.289 102 A C -0.844 176.712 177.584 -0.046 0.000 1.177 102 A CA -0.192 51.822 52.037 -0.038 0.000 0.694 102 A CB 0.971 19.959 19.000 -0.020 0.000 1.292 102 A HN -0.028 nan 8.150 nan 0.000 0.425 103 D N -0.483 119.895 120.400 -0.035 0.000 2.699 103 D HA -0.123 4.516 4.640 -0.001 0.000 0.239 103 D C -0.170 176.100 176.300 -0.050 0.000 1.136 103 D CA 1.300 55.277 54.000 -0.038 0.000 0.668 103 D CB -1.050 39.728 40.800 -0.036 0.000 1.060 103 D HN 0.482 nan 8.370 nan 0.000 0.429 104 N N 0.123 118.794 118.700 -0.049 0.000 2.338 104 N HA 0.169 4.909 4.740 -0.001 0.000 0.251 104 N C 1.699 177.185 175.510 -0.040 0.000 1.199 104 N CA -0.277 52.742 53.050 -0.052 0.000 0.879 104 N CB 0.229 38.683 38.487 -0.054 0.000 1.159 104 N HN 0.374 nan 8.380 nan 0.000 0.514 105 L N -0.313 120.886 121.223 -0.040 0.000 2.046 105 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 105 L C 2.362 179.201 176.870 -0.051 0.000 1.077 105 L CA 1.570 56.387 54.840 -0.038 0.000 0.747 105 L CB -0.471 41.566 42.059 -0.038 0.000 0.896 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 G N -0.564 108.197 108.800 -0.065 0.000 2.396 106 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.214 106 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.214 106 G C 1.600 176.442 174.900 -0.098 0.000 1.166 106 G CA 0.589 45.640 45.100 -0.083 0.000 0.793 106 G HN 0.154 nan 8.290 nan 0.000 0.533 107 V N 1.770 121.623 119.914 -0.101 0.000 2.392 107 V HA -0.200 3.919 4.120 -0.001 0.000 0.249 107 V C 3.314 179.326 176.094 -0.136 0.000 1.059 107 V CA 2.057 64.266 62.300 -0.152 0.000 1.051 107 V CB -0.883 30.876 31.823 -0.107 0.000 0.658 107 V HN 0.462 nan 8.190 nan 0.000 0.455 108 A N -0.309 122.488 122.820 -0.039 0.000 1.933 108 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 108 A C 2.391 179.975 177.584 -0.000 0.000 1.175 108 A CA 1.933 53.983 52.037 0.021 0.000 0.628 108 A CB -0.604 18.408 19.000 0.020 0.000 0.814 108 A HN 0.350 nan 8.150 nan 0.000 0.444 109 V N 0.027 119.918 119.914 -0.039 0.000 2.295 109 V HA -0.342 3.777 4.120 -0.001 0.000 0.246 109 V C 2.646 178.713 176.094 -0.045 0.000 1.049 109 V CA 2.292 64.568 62.300 -0.039 0.000 1.024 109 V CB -1.007 30.777 31.823 -0.065 0.000 0.648 109 V HN 0.644 nan 8.190 nan 0.000 0.447 110 Q N -0.864 118.875 119.800 -0.102 0.000 2.014 110 Q HA -0.241 4.098 4.340 -0.001 0.000 0.207 110 Q C 2.350 178.293 176.000 -0.094 0.000 0.993 110 Q CA 1.990 57.714 55.803 -0.132 0.000 0.850 110 Q CB -0.350 28.246 28.738 -0.235 0.000 0.916 110 Q HN 0.695 nan 8.270 nan 0.000 0.417 111 H N -0.045 119.032 119.070 0.012 0.000 2.387 111 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 111 H C 2.079 177.420 175.328 0.022 0.000 1.099 111 H CA 1.415 57.474 56.048 0.018 0.000 1.315 111 H CB -0.425 29.346 29.762 0.014 0.000 1.380 111 H HN 0.356 nan 8.280 nan 0.000 0.513 112 A N 0.627 123.517 122.820 0.117 0.000 1.883 112 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 112 A C 2.850 180.480 177.584 0.076 0.000 1.186 112 A CA 1.934 54.020 52.037 0.081 0.000 0.624 112 A CB -0.840 18.192 19.000 0.052 0.000 0.822 112 A HN 0.237 nan 8.150 nan 0.000 0.444 113 V N -0.177 119.778 119.914 0.069 0.000 2.453 113 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 113 V C 2.488 178.640 176.094 0.097 0.000 1.048 113 V CA 1.527 63.879 62.300 0.087 0.000 1.049 113 V CB -0.675 31.203 31.823 0.093 0.000 0.672 113 V HN 0.536 nan 8.190 nan 0.000 0.457 114 L N -0.126 121.151 121.223 0.091 0.000 2.131 114 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 114 L C 2.575 179.497 176.870 0.086 0.000 1.092 114 L CA 1.710 56.605 54.840 0.092 0.000 0.759 114 L CB -0.484 41.641 42.059 0.110 0.000 0.903 114 L HN 0.296 nan 8.230 nan 0.000 0.435 115 K N 0.776 121.229 120.400 0.089 0.000 2.057 115 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 115 K C 2.097 178.734 176.600 0.062 0.000 1.050 115 K CA 1.508 57.837 56.287 0.070 0.000 0.935 115 K CB -0.078 32.461 32.500 0.066 0.000 0.715 115 K HN 0.442 nan 8.250 nan 0.000 0.439 116 I N -1.968 118.643 120.570 0.068 0.000 2.617 116 I HA -0.113 4.056 4.170 -0.001 0.000 0.256 116 I C 1.730 177.888 176.117 0.067 0.000 1.167 116 I CA 1.025 62.362 61.300 0.062 0.000 1.469 116 I CB -0.208 37.830 38.000 0.063 0.000 1.098 116 I HN 0.020 nan 8.210 nan 0.000 0.436 117 I N 1.763 122.383 120.570 0.082 0.000 2.394 117 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 117 I C 1.898 178.043 176.117 0.047 0.000 1.136 117 I CA 1.113 62.463 61.300 0.084 0.000 1.425 117 I CB -0.539 37.518 38.000 0.096 0.000 1.079 117 I HN 0.228 nan 8.210 nan 0.000 0.425 118 D N 0.675 121.102 120.400 0.044 0.000 2.117 118 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 118 D C 2.105 178.431 176.300 0.043 0.000 0.982 118 D CA 0.916 54.938 54.000 0.035 0.000 0.828 118 D CB -0.199 40.626 40.800 0.041 0.000 0.967 118 D HN 0.239 nan 8.370 nan 0.000 0.464 119 E N 0.343 120.571 120.200 0.046 0.000 2.118 119 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 119 E C 2.145 178.772 176.600 0.045 0.000 0.992 119 E CA 0.433 56.861 56.400 0.047 0.000 0.804 119 E CB -0.121 29.604 29.700 0.043 0.000 0.741 119 E HN 0.173 nan 8.360 nan 0.000 0.458 120 L N 1.434 122.677 121.223 0.034 0.000 2.017 120 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 120 L C 1.981 178.872 176.870 0.036 0.000 1.073 120 L CA 1.869 56.719 54.840 0.016 0.000 0.745 120 L CB -0.291 41.767 42.059 -0.003 0.000 0.894 120 L HN 0.037 nan 8.230 nan 0.000 0.432 121 E N -0.528 119.699 120.200 0.045 0.000 2.028 121 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 121 E C 2.156 178.847 176.600 0.153 0.000 0.984 121 E CA 1.249 57.707 56.400 0.097 0.000 0.800 121 E CB -0.073 29.613 29.700 -0.023 0.000 0.758 121 E HN 0.391 nan 8.360 nan 0.000 0.448 122 I N 1.082 121.719 120.570 0.112 0.000 2.193 122 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 122 I C 2.237 178.405 176.117 0.085 0.000 1.084 122 I CA 1.481 62.847 61.300 0.110 0.000 1.365 122 I CB -0.725 37.327 38.000 0.086 0.000 1.064 122 I HN -0.037 nan 8.210 nan 0.000 0.410 123 K N 0.126 120.571 120.400 0.075 0.000 2.121 123 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 123 K C 2.130 178.779 176.600 0.082 0.000 1.041 123 K CA 1.198 57.527 56.287 0.071 0.000 0.969 123 K CB -0.156 32.386 32.500 0.071 0.000 0.799 123 K HN 0.131 nan 8.250 nan 0.000 0.456 124 T N 1.112 115.722 114.554 0.093 0.000 2.732 124 T HA -0.005 4.344 4.350 -0.001 0.000 0.261 124 T C 1.591 176.343 174.700 0.088 0.000 1.040 124 T CA 1.046 63.221 62.100 0.126 0.000 1.145 124 T CB -0.132 68.791 68.868 0.092 0.000 0.866 124 T HN 0.054 nan 8.240 nan 0.000 0.427 125 L N 0.714 121.968 121.223 0.052 0.000 2.465 125 L HA 0.180 4.519 4.340 -0.001 0.000 0.224 125 L C 1.828 178.677 176.870 -0.036 0.000 1.145 125 L CA 0.390 55.234 54.840 0.006 0.000 0.834 125 L CB -0.839 41.240 42.059 0.033 0.000 0.944 125 L HN 0.520 nan 8.230 nan 0.000 0.451 126 G N 0.550 109.354 108.800 0.006 0.000 2.305 126 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.287 126 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.287 126 G C 1.032 175.889 174.900 -0.071 0.000 1.036 126 G CA 0.640 45.732 45.100 -0.014 0.000 0.887 126 G HN 0.524 nan 8.290 nan 0.000 0.505 127 S N -1.244 114.450 115.700 -0.010 0.000 2.481 127 S HA 0.326 4.795 4.470 -0.001 0.000 0.231 127 S C 1.602 176.295 174.600 0.155 0.000 0.996 127 S CA 0.914 59.096 58.200 -0.029 0.000 0.942 127 S CB 0.269 63.527 63.200 0.097 0.000 0.768 127 S HN 1.634 nan 8.310 nan 0.000 0.520 128 G N 0.642 109.540 108.800 0.163 0.000 2.503 128 G HA2 0.311 4.270 3.960 -0.001 0.000 0.257 128 G HA3 0.311 4.270 3.960 -0.001 0.000 0.257 128 G C 0.294 175.310 174.900 0.193 0.000 1.214 128 G CA -0.457 44.743 45.100 0.167 0.000 0.839 128 G HN 0.358 nan 8.290 nan 0.000 0.559 129 E N -0.023 120.249 120.200 0.121 0.000 2.106 129 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 129 E C 0.772 177.412 176.600 0.068 0.000 0.984 129 E CA 0.905 57.344 56.400 0.066 0.000 0.806 129 E CB 0.071 29.783 29.700 0.020 0.000 0.750 129 E HN 0.407 nan 8.360 nan 0.000 0.458 130 K N 0.379 120.820 120.400 0.068 0.000 2.535 130 K HA 0.158 4.478 4.320 -0.001 0.000 0.251 130 K C -1.150 175.486 176.600 0.059 0.000 0.942 130 K CA -0.521 55.800 56.287 0.057 0.000 0.798 130 K CB 1.726 34.249 32.500 0.038 0.000 1.267 130 K HN 0.033 nan 8.250 nan 0.000 0.434 131 S N 1.998 117.733 115.700 0.057 0.000 2.601 131 S HA 0.543 5.013 4.470 -0.001 0.000 0.271 131 S C 0.614 175.238 174.600 0.040 0.000 1.305 131 S CA -0.489 57.742 58.200 0.052 0.000 1.022 131 S CB 1.340 64.570 63.200 0.049 0.000 0.940 131 S HN 0.714 nan 8.310 nan 0.000 0.525 132 G N 0.501 109.324 108.800 0.037 0.000 2.588 132 G HA2 0.335 4.294 3.960 -0.001 0.000 0.278 132 G HA3 0.335 4.294 3.960 -0.001 0.000 0.278 132 G C 1.028 175.943 174.900 0.025 0.000 1.307 132 G CA -0.215 44.903 45.100 0.030 0.000 1.016 132 G HN 1.250 nan 8.290 nan 0.000 0.503 133 S N -1.450 114.262 115.700 0.020 0.000 2.507 133 S HA -0.018 4.452 4.470 -0.001 0.000 0.235 133 S C 2.206 176.816 174.600 0.016 0.000 0.988 133 S CA 1.115 59.325 58.200 0.017 0.000 0.944 133 S CB -0.266 62.942 63.200 0.014 0.000 0.762 133 S HN 0.889 nan 8.310 nan 0.000 0.526 134 G N 1.140 109.952 108.800 0.019 0.000 2.509 134 G HA2 0.381 4.340 3.960 -0.001 0.000 0.218 134 G HA3 0.381 4.340 3.960 -0.001 0.000 0.218 134 G C 0.970 175.880 174.900 0.017 0.000 1.124 134 G CA 0.202 45.313 45.100 0.019 0.000 0.776 134 G HN 1.290 nan 8.290 nan 0.000 0.547 135 G N -1.186 107.624 108.800 0.018 0.000 2.725 135 G HA2 0.355 4.315 3.960 -0.001 0.000 0.220 135 G HA3 0.355 4.315 3.960 -0.001 0.000 0.220 135 G C -0.089 174.822 174.900 0.018 0.000 1.357 135 G CA -0.177 44.932 45.100 0.014 0.000 0.866 135 G HN 1.444 nan 8.290 nan 0.000 0.548 136 A N 0.645 123.472 122.820 0.011 0.000 2.399 136 A HA 0.785 5.104 4.320 -0.001 0.000 0.327 136 A C -0.497 177.078 177.584 -0.015 0.000 1.367 136 A CA -0.199 51.844 52.037 0.010 0.000 0.842 136 A CB 1.166 20.177 19.000 0.018 0.000 1.142 136 A HN 0.742 nan 8.150 nan 0.000 0.495 137 P HA -0.014 nan 4.420 nan 0.000 0.229 137 P C 0.769 177.982 177.300 -0.144 0.000 1.160 137 P CA 0.764 63.831 63.100 -0.056 0.000 0.777 137 P CB 0.030 31.722 31.700 -0.013 0.000 0.814 138 T N 1.392 115.880 114.554 -0.110 0.000 2.919 138 T HA 0.169 4.519 4.350 -0.001 0.000 0.302 138 T C -1.491 173.125 174.700 -0.138 0.000 1.031 138 T CA -1.264 60.739 62.100 -0.161 0.000 1.127 138 T CB 0.653 69.512 68.868 -0.015 0.000 0.952 138 T HN -0.092 nan 8.240 nan 0.000 0.540 139 P HA 0.233 nan 4.420 nan 0.000 0.218 139 P C 0.117 177.347 177.300 -0.116 0.000 1.149 139 P CA 0.707 63.717 63.100 -0.151 0.000 0.817 139 P CB 0.231 31.826 31.700 -0.175 0.000 0.785 140 I N -2.087 118.449 120.570 -0.058 0.000 2.775 140 I HA 0.528 4.698 4.170 -0.001 0.000 0.295 140 I C -0.182 176.001 176.117 0.109 0.000 1.287 140 I CA -1.127 60.182 61.300 0.016 0.000 1.029 140 I CB 2.086 40.084 38.000 -0.004 0.000 1.282 140 I HN -0.116 nan 8.210 nan 0.000 0.426 141 G N 4.961 113.821 108.800 0.101 0.000 2.532 141 G HA2 0.284 4.244 3.960 -0.001 0.000 0.291 141 G HA3 0.284 4.244 3.960 -0.001 0.000 0.291 141 G C 0.651 175.523 174.900 -0.047 0.000 1.349 141 G CA -0.580 44.532 45.100 0.020 0.000 1.038 141 G HN 0.632 nan 8.290 nan 0.000 0.518 142 M N -0.914 118.475 119.600 -0.351 0.000 2.106 142 M HA -0.095 4.385 4.480 -0.001 0.000 0.259 142 M C 0.824 176.887 176.300 -0.395 0.000 1.068 142 M CA 1.615 56.581 55.300 -0.557 0.000 1.100 142 M CB -0.400 31.549 32.600 -1.085 0.000 1.351 142 M HN 0.542 nan 8.290 nan 0.000 0.404 143 Y N -0.697 119.634 120.300 0.052 0.000 2.960 143 Y HA 0.340 4.889 4.550 -0.001 0.000 0.393 143 Y C 1.528 177.491 175.900 0.106 0.000 1.118 143 Y CA -0.668 57.463 58.100 0.051 0.000 1.850 143 Y CB -0.754 37.721 38.460 0.026 0.000 1.827 143 Y HN 0.148 nan 8.280 nan 0.000 0.463 144 A N 0.290 123.233 122.820 0.205 0.000 1.874 144 A HA -0.105 4.215 4.320 -0.001 0.000 0.214 144 A C 2.009 179.712 177.584 0.197 0.000 1.189 144 A CA 0.988 53.176 52.037 0.253 0.000 0.615 144 A CB -0.391 18.779 19.000 0.282 0.000 0.830 144 A HN 0.515 nan 8.150 nan 0.000 0.443 145 L N 0.059 121.372 121.223 0.151 0.000 1.990 145 L HA -0.185 4.155 4.340 -0.001 0.000 0.213 145 L C 2.507 179.442 176.870 0.109 0.000 1.072 145 L CA 2.427 57.337 54.840 0.117 0.000 0.755 145 L CB -1.029 41.090 42.059 0.099 0.000 0.889 145 L HN 0.503 nan 8.230 nan 0.000 0.432 146 R N -0.065 120.502 120.500 0.113 0.000 2.091 146 R HA -0.182 4.158 4.340 -0.001 0.000 0.238 146 R C 2.176 178.514 176.300 0.065 0.000 1.136 146 R CA 1.841 57.987 56.100 0.077 0.000 0.959 146 R CB -0.310 30.045 30.300 0.090 0.000 0.856 146 R HN 0.517 nan 8.270 nan 0.000 0.437 147 E N -1.240 119.037 120.200 0.128 0.000 2.051 147 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 147 E C 1.753 178.342 176.600 -0.018 0.000 0.991 147 E CA 1.499 57.997 56.400 0.164 0.000 0.799 147 E CB -0.353 29.569 29.700 0.369 0.000 0.748 147 E HN 0.390 nan 8.360 nan 0.000 0.449 148 Y N 1.548 121.555 120.300 -0.487 0.000 2.097 148 Y HA -0.225 4.326 4.550 0.001 0.000 0.282 148 Y C 1.961 177.610 175.900 -0.417 0.000 1.152 148 Y CA 1.520 59.020 58.100 -1.000 0.000 1.136 148 Y CB -0.377 37.530 38.460 -0.923 0.000 0.975 148 Y HN -0.060 nan 8.280 nan 0.000 0.498 149 L N -0.909 120.126 121.223 -0.314 0.000 2.083 149 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 149 L C 2.536 179.267 176.870 -0.231 0.000 1.083 149 L CA 1.516 56.172 54.840 -0.307 0.000 0.752 149 L CB -0.742 41.252 42.059 -0.108 0.000 0.899 149 L HN 0.139 nan 8.230 nan 0.000 0.433 150 S N -0.167 115.450 115.700 -0.139 0.000 2.368 150 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 150 S C 2.220 176.769 174.600 -0.085 0.000 1.029 150 S CA 1.149 59.301 58.200 -0.081 0.000 0.988 150 S CB -0.241 62.946 63.200 -0.022 0.000 0.838 150 S HN 0.492 nan 8.310 nan 0.000 0.462 151 A N 1.637 124.402 122.820 -0.092 0.000 1.877 151 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 151 A C 2.100 179.620 177.584 -0.107 0.000 1.186 151 A CA 1.502 53.518 52.037 -0.035 0.000 0.620 151 A CB -0.490 18.569 19.000 0.099 0.000 0.822 151 A HN 0.402 nan 8.150 nan 0.000 0.443 152 R N 0.056 120.395 120.500 -0.268 0.000 2.062 152 R HA -0.114 4.225 4.340 -0.001 0.000 0.229 152 R C 2.586 178.786 176.300 -0.168 0.000 1.128 152 R CA 1.763 57.698 56.100 -0.275 0.000 0.960 152 R CB -0.248 29.724 30.300 -0.547 0.000 0.855 152 R HN 0.683 nan 8.270 nan 0.000 0.432 153 S N -0.793 114.808 115.700 -0.164 0.000 2.402 153 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 153 S C 1.819 176.381 174.600 -0.063 0.000 1.021 153 S CA 1.585 59.724 58.200 -0.102 0.000 0.974 153 S CB -0.350 62.795 63.200 -0.092 0.000 0.800 153 S HN 0.271 nan 8.310 nan 0.000 0.484 154 T N 2.201 116.722 114.554 -0.056 0.000 2.746 154 T HA -0.008 4.342 4.350 -0.001 0.000 0.267 154 T C 1.857 176.542 174.700 -0.023 0.000 1.039 154 T CA 1.477 63.558 62.100 -0.031 0.000 1.142 154 T CB -0.502 68.354 68.868 -0.020 0.000 0.866 154 T HN 0.312 nan 8.240 nan 0.000 0.444 155 V N 1.250 121.148 119.914 -0.026 0.000 2.453 155 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 155 V C 2.435 178.523 176.094 -0.011 0.000 1.048 155 V CA 1.419 63.712 62.300 -0.012 0.000 1.049 155 V CB -0.551 31.270 31.823 -0.003 0.000 0.672 155 V HN 0.512 nan 8.190 nan 0.000 0.457 156 E N 0.118 120.303 120.200 -0.025 0.000 2.058 156 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 156 E C 1.975 178.566 176.600 -0.016 0.000 0.997 156 E CA 1.760 58.148 56.400 -0.021 0.000 0.801 156 E CB -0.212 29.465 29.700 -0.038 0.000 0.746 156 E HN 0.558 nan 8.360 nan 0.000 0.450 157 D N 0.451 120.839 120.400 -0.020 0.000 2.106 157 D HA -0.155 4.484 4.640 -0.001 0.000 0.191 157 D C 1.762 178.056 176.300 -0.009 0.000 0.997 157 D CA 1.271 55.262 54.000 -0.015 0.000 0.834 157 D CB -0.012 40.778 40.800 -0.017 0.000 0.956 157 D HN 0.038 nan 8.370 nan 0.000 0.448 158 K N -0.205 120.191 120.400 -0.007 0.000 2.103 158 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 158 K C 2.234 178.834 176.600 0.000 0.000 1.048 158 K CA 0.660 56.946 56.287 -0.003 0.000 0.930 158 K CB -0.109 32.390 32.500 -0.001 0.000 0.716 158 K HN 0.200 nan 8.250 nan 0.000 0.444 159 L N 0.507 121.732 121.223 0.002 0.000 2.109 159 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 159 L C 2.210 179.081 176.870 0.002 0.000 1.086 159 L CA 0.873 55.717 54.840 0.007 0.000 0.760 159 L CB -0.220 41.848 42.059 0.015 0.000 0.910 159 L HN 0.156 nan 8.230 nan 0.000 0.437 160 L N -1.021 120.201 121.223 -0.002 0.000 2.084 160 L HA 0.196 4.535 4.340 -0.001 0.000 0.202 160 L C 1.230 178.097 176.870 -0.005 0.000 1.074 160 L CA 0.632 55.469 54.840 -0.005 0.000 0.757 160 L CB -0.778 41.276 42.059 -0.009 0.000 0.918 160 L HN 0.392 nan 8.230 nan 0.000 0.444 173 G N 0.404 109.204 108.800 -0.000 0.000 2.634 173 G HA2 0.501 4.461 3.960 -0.001 0.000 0.255 173 G HA3 0.501 4.461 3.960 -0.001 0.000 0.255 173 G C 0.676 175.578 174.900 0.002 0.000 1.205 173 G CA 0.550 45.650 45.100 0.001 0.000 0.884 173 G HN 1.341 nan 8.290 nan 0.000 0.549 174 S N -0.828 114.874 115.700 0.004 0.000 2.562 174 S HA 0.095 4.565 4.470 -0.001 0.000 0.281 174 S C 0.918 175.522 174.600 0.006 0.000 1.333 174 S CA -0.292 57.911 58.200 0.004 0.000 1.052 174 S CB 0.870 64.073 63.200 0.005 0.000 0.884 174 S HN 0.499 nan 8.310 nan 0.000 0.506 175 Q N 2.269 122.072 119.800 0.005 0.000 2.246 175 Q HA 0.132 4.471 4.340 -0.001 0.000 0.202 175 Q C 0.278 176.282 176.000 0.007 0.000 0.883 175 Q CA 0.011 55.818 55.803 0.006 0.000 0.952 175 Q CB 0.279 29.020 28.738 0.005 0.000 1.078 175 Q HN 0.621 nan 8.270 nan 0.000 0.493 176 S N 2.754 118.459 115.700 0.008 0.000 2.488 176 S HA 0.115 4.584 4.470 -0.001 0.000 0.278 176 S C -1.269 173.337 174.600 0.010 0.000 1.259 176 S CA -1.219 56.985 58.200 0.007 0.000 1.061 176 S CB 0.812 64.016 63.200 0.006 0.000 0.910 176 S HN 0.074 nan 8.310 nan 0.000 0.491 177 P HA -0.028 nan 4.420 nan 0.000 0.217 177 P C 1.270 178.574 177.300 0.008 0.000 1.151 177 P CA 0.895 64.001 63.100 0.010 0.000 0.828 177 P CB -0.028 31.676 31.700 0.007 0.000 0.788 178 S N 0.030 115.732 115.700 0.004 0.000 2.387 178 S HA -0.079 4.390 4.470 -0.001 0.000 0.226 178 S C 1.884 176.485 174.600 0.001 0.000 1.026 178 S CA 0.582 58.782 58.200 -0.000 0.000 0.972 178 S CB -1.074 62.126 63.200 -0.001 0.000 0.814 178 S HN 0.045 nan 8.310 nan 0.000 0.477 179 L N 1.503 122.730 121.223 0.006 0.000 2.079 179 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 179 L C 2.010 178.890 176.870 0.017 0.000 1.081 179 L CA 1.353 56.199 54.840 0.010 0.000 0.752 179 L CB -0.578 41.488 42.059 0.011 0.000 0.896 179 L HN 0.246 nan 8.230 nan 0.000 0.433 180 L N -1.022 120.215 121.223 0.024 0.000 2.027 180 L HA -0.164 4.176 4.340 -0.001 0.000 0.206 180 L C 2.285 179.170 176.870 0.025 0.000 1.074 180 L CA 1.754 56.622 54.840 0.046 0.000 0.745 180 L CB -0.582 41.509 42.059 0.053 0.000 0.898 180 L HN 0.254 nan 8.230 nan 0.000 0.433 181 L N -0.668 120.551 121.223 -0.007 0.000 2.131 181 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 181 L C 2.527 179.350 176.870 -0.079 0.000 1.092 181 L CA 1.440 56.247 54.840 -0.056 0.000 0.759 181 L CB -0.497 41.538 42.059 -0.039 0.000 0.903 181 L HN 0.447 nan 8.230 nan 0.000 0.435 182 E N 0.460 120.639 120.200 -0.035 0.000 2.072 182 E HA -0.267 4.083 4.350 -0.001 0.000 0.191 182 E C 2.231 178.819 176.600 -0.020 0.000 0.985 182 E CA 0.968 57.355 56.400 -0.022 0.000 0.801 182 E CB -0.014 29.686 29.700 0.000 0.000 0.750 182 E HN 0.283 nan 8.360 nan 0.000 0.452 183 L N 1.693 122.914 121.223 -0.003 0.000 2.051 183 L HA -0.241 4.098 4.340 -0.001 0.000 0.214 183 L C 2.531 179.378 176.870 -0.039 0.000 1.076 183 L CA 2.225 57.087 54.840 0.036 0.000 0.758 183 L CB -0.509 41.625 42.059 0.126 0.000 0.890 183 L HN 0.065 nan 8.230 nan 0.000 0.433 184 R N -1.297 119.018 120.500 -0.308 0.000 2.092 184 R HA -0.212 4.128 4.340 -0.001 0.000 0.231 184 R C 2.348 178.464 176.300 -0.306 0.000 1.119 184 R CA 1.530 57.177 56.100 -0.755 0.000 0.970 184 R CB -0.296 29.377 30.300 -1.045 0.000 0.864 184 R HN 0.419 nan 8.270 nan 0.000 0.440 185 Q N 0.635 120.340 119.800 -0.157 0.000 2.167 185 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 185 Q C 1.834 177.866 176.000 0.054 0.000 0.970 185 Q CA 1.527 57.299 55.803 -0.052 0.000 0.855 185 Q CB -0.087 28.630 28.738 -0.036 0.000 0.911 185 Q HN 0.487 nan 8.270 nan 0.000 0.438 186 I N 0.398 121.032 120.570 0.106 0.000 2.179 186 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 186 I C 1.499 177.869 176.117 0.421 0.000 1.088 186 I CA 1.427 62.899 61.300 0.286 0.000 1.357 186 I CB -0.285 37.845 38.000 0.216 0.000 1.051 186 I HN 0.191 nan 8.210 nan 0.000 0.409 187 D N 0.955 121.529 120.400 0.290 0.000 2.117 187 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 187 D C 2.237 178.657 176.300 0.199 0.000 0.987 187 D CA 1.579 55.765 54.000 0.310 0.000 0.829 187 D CB -0.243 40.713 40.800 0.260 0.000 0.961 187 D HN 0.349 nan 8.370 nan 0.000 0.460 188 A N 1.320 124.197 122.820 0.095 0.000 1.845 188 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 188 A C 1.910 179.622 177.584 0.213 0.000 1.195 188 A CA 1.927 54.011 52.037 0.078 0.000 0.616 188 A CB -0.636 18.334 19.000 -0.050 0.000 0.832 188 A HN 0.026 nan 8.150 nan 0.000 0.443 189 D N -0.972 119.512 120.400 0.140 0.000 2.123 189 D HA -0.119 4.520 4.640 -0.001 0.000 0.196 189 D C 1.567 177.849 176.300 -0.030 0.000 0.992 189 D CA 1.093 55.112 54.000 0.033 0.000 0.833 189 D CB -0.434 40.336 40.800 -0.051 0.000 0.954 189 D HN 0.474 nan 8.370 nan 0.000 0.455 190 F N 0.085 120.066 119.950 0.051 0.000 2.293 190 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 190 F C 2.347 178.101 175.800 -0.076 0.000 1.086 190 F CA 0.636 58.633 58.000 -0.006 0.000 1.375 190 F CB -0.036 38.971 39.000 0.011 0.000 1.045 190 F HN -0.070 nan 8.300 nan 0.000 0.516 191 M N -1.109 118.560 119.600 0.115 0.000 2.236 191 M HA -0.075 4.404 4.480 -0.001 0.000 0.266 191 M C 2.291 178.564 176.300 -0.045 0.000 1.070 191 M CA 1.019 56.344 55.300 0.042 0.000 1.137 191 M CB -1.251 31.419 32.600 0.116 0.000 1.378 191 M HN 0.217 nan 8.290 nan 0.000 0.426 192 L N 1.127 122.314 121.223 -0.061 0.000 2.012 192 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 192 L C 2.218 178.971 176.870 -0.195 0.000 1.073 192 L CA 2.012 56.715 54.840 -0.229 0.000 0.748 192 L CB -0.661 41.267 42.059 -0.218 0.000 0.891 192 L HN 0.199 nan 8.230 nan 0.000 0.431 193 K N -1.192 119.097 120.400 -0.186 0.000 2.152 193 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 193 K C 1.895 178.353 176.600 -0.237 0.000 1.048 193 K CA 1.490 57.647 56.287 -0.217 0.000 0.933 193 K CB -0.245 32.086 32.500 -0.282 0.000 0.721 193 K HN 0.303 nan 8.250 nan 0.000 0.447 194 V N 1.563 121.330 119.914 -0.245 0.000 2.453 194 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 194 V C 1.895 177.811 176.094 -0.298 0.000 1.048 194 V CA 1.595 63.667 62.300 -0.380 0.000 1.049 194 V CB -0.372 31.252 31.823 -0.332 0.000 0.672 194 V HN 0.317 nan 8.190 nan 0.000 0.457 195 E N 0.364 120.442 120.200 -0.204 0.000 2.031 195 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 195 E C 2.264 178.782 176.600 -0.137 0.000 0.994 195 E CA 1.373 57.679 56.400 -0.156 0.000 0.800 195 E CB -0.232 29.373 29.700 -0.158 0.000 0.752 195 E HN 0.484 nan 8.360 nan 0.000 0.447 196 L N 0.694 121.828 121.223 -0.148 0.000 2.017 196 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 196 L C 2.687 179.508 176.870 -0.082 0.000 1.073 196 L CA 1.101 55.874 54.840 -0.113 0.000 0.745 196 L CB -0.647 41.332 42.059 -0.133 0.000 0.894 196 L HN 0.150 nan 8.230 nan 0.000 0.432 197 A N 0.458 123.198 122.820 -0.134 0.000 1.940 197 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 197 A C 2.450 180.044 177.584 0.016 0.000 1.176 197 A CA 2.419 54.412 52.037 -0.073 0.000 0.631 197 A CB -1.009 17.883 19.000 -0.180 0.000 0.814 197 A HN 0.567 nan 8.150 nan 0.000 0.446 198 T N -2.439 112.075 114.554 -0.066 0.000 2.777 198 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 198 T C 1.852 176.565 174.700 0.022 0.000 1.040 198 T CA 1.987 64.097 62.100 0.016 0.000 1.141 198 T CB -1.266 67.587 68.868 -0.026 0.000 0.868 198 T HN 0.414 nan 8.240 nan 0.000 0.444 199 T N 0.931 115.487 114.554 0.005 0.000 2.652 199 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 199 T C 1.777 176.498 174.700 0.035 0.000 1.039 199 T CA 1.873 63.979 62.100 0.010 0.000 1.153 199 T CB -0.787 68.085 68.868 0.007 0.000 0.863 199 T HN 0.620 nan 8.240 nan 0.000 0.428 200 H N 1.001 120.051 119.070 -0.034 0.000 2.289 200 H HA -0.043 4.512 4.556 -0.000 0.000 0.296 200 H C 2.079 177.391 175.328 -0.026 0.000 1.091 200 H CA 1.519 57.551 56.048 -0.026 0.000 1.274 200 H CB -0.606 29.142 29.762 -0.024 0.000 1.364 200 H HN 0.184 nan 8.280 nan 0.000 0.490 201 L N -0.136 121.118 121.223 0.053 0.000 2.083 201 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 201 L C 2.239 179.044 176.870 -0.108 0.000 1.083 201 L CA 1.820 56.641 54.840 -0.031 0.000 0.752 201 L CB -0.725 41.358 42.059 0.041 0.000 0.899 201 L HN 0.230 nan 8.230 nan 0.000 0.433 202 S N -1.147 114.509 115.700 -0.073 0.000 2.356 202 S HA -0.180 4.290 4.470 -0.001 0.000 0.223 202 S C 1.802 176.343 174.600 -0.097 0.000 1.032 202 S CA 1.687 59.837 58.200 -0.085 0.000 1.005 202 S CB -0.681 62.490 63.200 -0.049 0.000 0.867 202 S HN 0.574 nan 8.310 nan 0.000 0.449 203 T N 2.992 117.483 114.554 -0.104 0.000 2.665 203 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 203 T C 1.874 176.499 174.700 -0.125 0.000 1.035 203 T CA 1.327 63.362 62.100 -0.108 0.000 1.151 203 T CB -0.331 68.457 68.868 -0.133 0.000 0.862 203 T HN 0.222 nan 8.240 nan 0.000 0.438 204 M N 0.666 120.156 119.600 -0.183 0.000 2.117 204 M HA -0.023 4.457 4.480 -0.001 0.000 0.262 204 M C 2.525 178.749 176.300 -0.126 0.000 1.065 204 M CA 1.073 56.278 55.300 -0.159 0.000 1.114 204 M CB -1.371 31.114 32.600 -0.192 0.000 1.361 204 M HN 0.142 nan 8.290 nan 0.000 0.408 205 V N 0.225 120.029 119.914 -0.183 0.000 2.407 205 V HA -0.241 3.879 4.120 -0.001 0.000 0.248 205 V C 2.523 178.587 176.094 -0.050 0.000 1.055 205 V CA 1.561 63.722 62.300 -0.231 0.000 1.049 205 V CB -0.641 30.945 31.823 -0.395 0.000 0.662 205 V HN 0.443 nan 8.190 nan 0.000 0.455 206 R N 0.040 120.516 120.500 -0.040 0.000 2.092 206 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 206 R C 2.460 178.784 176.300 0.040 0.000 1.119 206 R CA 1.361 57.469 56.100 0.013 0.000 0.970 206 R CB -0.585 29.712 30.300 -0.004 0.000 0.864 206 R HN 0.528 nan 8.270 nan 0.000 0.440 207 A N 0.839 123.668 122.820 0.016 0.000 1.908 207 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 207 A C 2.337 179.972 177.584 0.085 0.000 1.181 207 A CA 1.550 53.609 52.037 0.036 0.000 0.627 207 A CB -0.505 18.498 19.000 0.005 0.000 0.818 207 A HN 0.122 nan 8.150 nan 0.000 0.445 208 V N -0.077 119.903 119.914 0.110 0.000 2.548 208 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 208 V C 2.362 178.600 176.094 0.240 0.000 1.055 208 V CA 1.697 64.113 62.300 0.193 0.000 1.065 208 V CB -0.712 31.272 31.823 0.269 0.000 0.681 208 V HN 0.549 nan 8.190 nan 0.000 0.462 209 I N 0.851 121.553 120.570 0.220 0.000 2.163 209 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 209 I C 2.477 178.716 176.117 0.204 0.000 1.085 209 I CA 2.164 63.588 61.300 0.206 0.000 1.347 209 I CB -0.485 37.609 38.000 0.158 0.000 1.044 209 I HN 0.396 nan 8.210 nan 0.000 0.408 210 N N 1.032 119.825 118.700 0.156 0.000 2.058 210 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 210 N C 1.837 177.441 175.510 0.156 0.000 1.037 210 N CA 1.914 55.047 53.050 0.138 0.000 0.848 210 N CB -0.213 38.331 38.487 0.094 0.000 1.021 210 N HN 0.322 nan 8.380 nan 0.000 0.422 211 A N -0.784 122.128 122.820 0.153 0.000 1.908 211 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 211 A C 2.256 179.950 177.584 0.184 0.000 1.181 211 A CA 1.557 53.679 52.037 0.142 0.000 0.627 211 A CB -1.268 17.811 19.000 0.132 0.000 0.818 211 A HN 0.621 nan 8.150 nan 0.000 0.445 212 Y N 0.216 120.594 120.300 0.129 0.000 2.184 212 Y HA -0.079 4.471 4.550 -0.001 0.000 0.290 212 Y C 2.011 178.050 175.900 0.231 0.000 1.129 212 Y CA 1.800 59.995 58.100 0.159 0.000 1.144 212 Y CB -0.198 38.340 38.460 0.130 0.000 0.995 212 Y HN 0.200 nan 8.280 nan 0.000 0.513 213 L N -0.302 121.163 121.223 0.403 0.000 2.093 213 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 213 L C 2.218 179.270 176.870 0.303 0.000 1.085 213 L CA 1.054 56.123 54.840 0.381 0.000 0.755 213 L CB -0.536 41.715 42.059 0.319 0.000 0.904 213 L HN 0.306 nan 8.230 nan 0.000 0.435 214 L N -0.462 120.866 121.223 0.175 0.000 2.376 214 L HA -0.104 4.236 4.340 -0.001 0.000 0.219 214 L C 1.481 178.349 176.870 -0.005 0.000 1.133 214 L CA 0.741 55.633 54.840 0.087 0.000 0.816 214 L CB -0.272 41.824 42.059 0.061 0.000 0.933 214 L HN 0.394 nan 8.230 nan 0.000 0.449 215 N N -1.174 117.507 118.700 -0.033 0.000 2.159 215 N HA -0.026 4.713 4.740 -0.001 0.000 0.217 215 N C 1.481 176.845 175.510 -0.244 0.000 1.223 215 N CA 0.005 52.975 53.050 -0.133 0.000 0.896 215 N CB 0.369 38.812 38.487 -0.075 0.000 1.064 215 N HN 0.487 nan 8.380 nan 0.000 0.518 216 W N 2.129 123.212 121.300 -0.362 0.000 2.374 216 W HA 0.001 4.661 4.660 -0.001 0.000 0.288 216 W C 1.072 177.434 176.519 -0.261 0.000 1.218 216 W CA 0.397 57.437 57.345 -0.507 0.000 1.245 216 W CB -0.621 28.441 29.460 -0.663 0.000 1.126 216 W HN -0.088 nan 8.180 nan 0.000 0.545 217 K N 0.846 120.552 120.400 -1.156 0.000 2.026 217 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 217 K C 2.243 178.577 176.600 -0.443 0.000 1.048 217 K CA 1.783 57.452 56.287 -1.031 0.000 0.929 217 K CB -0.150 31.722 32.500 -1.047 0.000 0.713 217 K HN -0.091 nan 8.250 nan 0.000 0.439 218 K N 0.846 121.041 120.400 -0.341 0.000 2.155 218 K HA -0.037 4.283 4.320 -0.001 0.000 0.203 218 K C 2.115 178.629 176.600 -0.144 0.000 1.052 218 K CA 0.802 56.966 56.287 -0.204 0.000 0.948 218 K CB -0.166 32.233 32.500 -0.169 0.000 0.728 218 K HN 0.182 nan 8.250 nan 0.000 0.448 219 L N 0.773 121.916 121.223 -0.135 0.000 2.042 219 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 219 L C 2.210 179.065 176.870 -0.024 0.000 1.076 219 L CA 0.916 55.716 54.840 -0.067 0.000 0.749 219 L CB -0.424 41.603 42.059 -0.053 0.000 0.893 219 L HN 0.078 nan 8.230 nan 0.000 0.432 220 I N -1.338 119.230 120.570 -0.004 0.000 2.339 220 I HA -0.075 4.095 4.170 -0.001 0.000 0.245 220 I C 0.913 177.022 176.117 -0.014 0.000 1.096 220 I CA 1.027 62.347 61.300 0.033 0.000 1.408 220 I CB -0.644 37.424 38.000 0.114 0.000 1.092 220 I HN 0.269 nan 8.210 nan 0.000 0.423 221 Q N 1.933 121.696 119.800 -0.062 0.000 2.700 221 Q HA 0.274 4.614 4.340 -0.001 0.000 0.249 221 Q C -1.863 174.082 176.000 -0.092 0.000 1.033 221 Q CA -1.653 54.107 55.803 -0.071 0.000 0.804 221 Q CB 1.309 30.000 28.738 -0.078 0.000 1.164 221 Q HN 0.261 nan 8.270 nan 0.000 0.500 222 P HA 0.007 nan 4.420 nan 0.000 0.245 222 P C -0.178 177.075 177.300 -0.077 0.000 1.212 222 P CA 0.403 63.451 63.100 -0.088 0.000 0.774 222 P CB 0.783 32.431 31.700 -0.087 0.000 0.999 223 R N -0.497 119.961 120.500 -0.069 0.000 2.584 223 R HA 0.526 4.865 4.340 -0.001 0.000 0.276 223 R C -0.773 175.492 176.300 -0.058 0.000 1.046 223 R CA -0.370 55.694 56.100 -0.060 0.000 0.906 223 R CB 2.165 32.433 30.300 -0.052 0.000 1.215 223 R HN -0.098 nan 8.270 nan 0.000 0.449 224 T N -1.268 113.254 114.554 -0.055 0.000 3.109 224 T HA 0.537 4.886 4.350 -0.001 0.000 0.311 224 T C -0.242 174.432 174.700 -0.044 0.000 1.011 224 T CA -0.964 61.105 62.100 -0.053 0.000 1.026 224 T CB 1.947 70.781 68.868 -0.058 0.000 1.047 224 T HN 0.650 nan 8.240 nan 0.000 0.448 225 G N 1.698 110.471 108.800 -0.046 0.000 2.866 225 G HA2 0.507 4.467 3.960 -0.001 0.000 0.318 225 G HA3 0.507 4.467 3.960 -0.001 0.000 0.318 225 G C -0.282 174.595 174.900 -0.038 0.000 1.336 225 G CA -0.675 44.405 45.100 -0.034 0.000 1.067 225 G HN 0.745 nan 8.290 nan 0.000 0.515 226 T N 2.387 116.925 114.554 -0.026 0.000 2.738 226 T HA 0.148 4.498 4.350 -0.001 0.000 0.294 226 T C 0.131 174.843 174.700 0.019 0.000 0.914 226 T CA -0.015 62.043 62.100 -0.069 0.000 1.052 226 T CB 0.751 69.571 68.868 -0.080 0.000 0.897 226 T HN 0.382 nan 8.240 nan 0.000 0.522 227 D N 1.740 122.140 120.400 0.001 0.000 2.519 227 D HA 0.034 4.674 4.640 -0.001 0.000 0.238 227 D C 1.421 177.818 176.300 0.161 0.000 1.192 227 D CA -0.142 53.958 54.000 0.168 0.000 0.835 227 D CB -0.003 40.831 40.800 0.056 0.000 0.975 227 D HN 0.516 nan 8.370 nan 0.000 0.490 228 H N 0.415 119.542 119.070 0.095 0.000 2.394 228 H HA -0.093 4.463 4.556 -0.001 0.000 0.297 228 H C 1.824 177.166 175.328 0.023 0.000 1.113 228 H CA 0.993 57.069 56.048 0.047 0.000 1.277 228 H CB 0.091 29.864 29.762 0.018 0.000 1.370 228 H HN 0.311 nan 8.280 nan 0.000 0.506 229 M N -0.422 119.254 119.600 0.125 0.000 2.476 229 M HA -0.056 4.423 4.480 -0.001 0.000 0.262 229 M C -0.127 176.001 176.300 -0.288 0.000 1.079 229 M CA 0.848 56.065 55.300 -0.138 0.000 1.104 229 M CB 0.121 32.517 32.600 -0.340 0.000 1.409 229 M HN 0.049 nan 8.290 nan 0.000 0.467 230 Y N -1.280 119.039 120.300 0.032 0.000 2.429 230 Y HA 0.513 5.063 4.550 -0.001 0.000 0.342 230 Y C 0.173 176.084 175.900 0.019 0.000 1.004 230 Y CA -0.725 57.385 58.100 0.018 0.000 1.075 230 Y CB 1.708 40.172 38.460 0.007 0.000 1.214 230 Y HN -0.184 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.794 115.700 0.157 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.258 58.200 0.097 0.000 1.107 231 S CB 0.000 63.236 63.200 0.061 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517