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 3jtl_1_T DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR 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 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 R N 1.570 122.072 120.500 0.004 0.000 2.075 5 R HA 0.122 4.462 4.340 -0.000 0.000 0.226 5 R C 1.633 177.937 176.300 0.007 0.000 1.114 5 R CA 1.422 57.526 56.100 0.006 0.000 0.972 5 R CB -0.159 30.143 30.300 0.004 0.000 0.869 5 R HN 0.665 nan 8.270 nan 0.000 0.437 6 A N 1.221 124.043 122.820 0.004 0.000 1.972 6 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 6 A C 2.292 179.881 177.584 0.008 0.000 1.169 6 A CA 1.636 53.675 52.037 0.004 0.000 0.635 6 A CB -0.529 18.470 19.000 -0.002 0.000 0.810 6 A HN 0.383 nan 8.150 nan 0.000 0.446 7 A N -0.426 122.399 122.820 0.008 0.000 1.930 7 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 7 A C 2.138 179.731 177.584 0.015 0.000 1.175 7 A CA 1.277 53.320 52.037 0.011 0.000 0.627 7 A CB -0.474 18.531 19.000 0.009 0.000 0.815 7 A HN 0.459 nan 8.150 nan 0.000 0.443 8 L N -0.468 120.764 121.223 0.015 0.000 2.017 8 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 8 L C 2.494 179.378 176.870 0.024 0.000 1.073 8 L CA 1.337 56.189 54.840 0.019 0.000 0.745 8 L CB -0.449 41.620 42.059 0.017 0.000 0.894 8 L HN 0.378 nan 8.230 nan 0.000 0.432 9 I N -0.638 119.945 120.570 0.022 0.000 2.163 9 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 9 I C 2.659 178.794 176.117 0.032 0.000 1.085 9 I CA 1.238 62.553 61.300 0.026 0.000 1.347 9 I CB -0.254 37.759 38.000 0.022 0.000 1.044 9 I HN 0.344 nan 8.210 nan 0.000 0.408 10 Q N 1.310 121.126 119.800 0.027 0.000 2.084 10 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 10 Q C 1.887 177.908 176.000 0.034 0.000 0.978 10 Q CA 1.773 57.593 55.803 0.028 0.000 0.844 10 Q CB -0.200 28.550 28.738 0.020 0.000 0.898 10 Q HN 0.400 nan 8.270 nan 0.000 0.426 11 N N -0.206 118.514 118.700 0.033 0.000 2.166 11 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 11 N C 1.650 177.195 175.510 0.058 0.000 1.019 11 N CA 1.008 54.080 53.050 0.038 0.000 0.856 11 N CB -0.338 38.169 38.487 0.033 0.000 0.993 11 N HN 0.284 nan 8.380 nan 0.000 0.426 12 L N 0.922 122.184 121.223 0.065 0.000 2.012 12 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 12 L C 2.334 179.275 176.870 0.118 0.000 1.073 12 L CA 1.315 56.209 54.840 0.091 0.000 0.748 12 L CB -0.090 42.005 42.059 0.061 0.000 0.891 12 L HN 0.199 nan 8.230 nan 0.000 0.431 13 R N -0.730 119.821 120.500 0.085 0.000 2.127 13 R HA -0.081 4.258 4.340 -0.000 0.000 0.217 13 R C 1.678 178.030 176.300 0.086 0.000 1.074 13 R CA 0.905 57.060 56.100 0.092 0.000 0.991 13 R CB -0.312 30.028 30.300 0.066 0.000 0.895 13 R HN 0.370 nan 8.270 nan 0.000 0.450 14 D N 0.812 121.248 120.400 0.061 0.000 2.144 14 D HA -0.116 4.523 4.640 -0.000 0.000 0.199 14 D C 1.908 178.219 176.300 0.019 0.000 0.984 14 D CA 1.775 55.796 54.000 0.035 0.000 0.834 14 D CB -0.093 40.720 40.800 0.023 0.000 0.955 14 D HN 0.203 nan 8.370 nan 0.000 0.465 15 S N -1.294 114.428 115.700 0.037 0.000 2.489 15 S HA -0.085 4.385 4.470 -0.000 0.000 0.228 15 S C 0.420 174.905 174.600 -0.191 0.000 0.995 15 S CA 0.135 58.308 58.200 -0.045 0.000 0.934 15 S CB -0.172 63.043 63.200 0.025 0.000 0.771 15 S HN 0.188 nan 8.310 nan 0.000 0.522 16 Y N 2.572 122.877 120.300 0.009 0.000 2.628 16 Y HA 0.381 4.931 4.550 -0.000 0.000 0.354 16 Y C 0.649 176.559 175.900 0.018 0.000 1.061 16 Y CA -0.849 57.256 58.100 0.007 0.000 1.251 16 Y CB 0.860 39.324 38.460 0.007 0.000 1.098 16 Y HN 0.276 nan 8.280 nan 0.000 0.626 17 T N -3.204 111.402 114.554 0.087 0.000 2.852 17 T HA 0.141 4.491 4.350 -0.000 0.000 0.281 17 T C 1.169 175.927 174.700 0.095 0.000 0.993 17 T CA -0.488 61.660 62.100 0.079 0.000 0.933 17 T CB 1.246 70.135 68.868 0.036 0.000 1.187 17 T HN 0.449 nan 8.240 nan 0.000 0.559 18 E N 0.015 120.271 120.200 0.094 0.000 2.274 18 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 18 E C 1.830 178.478 176.600 0.080 0.000 0.996 18 E CA 1.291 57.761 56.400 0.117 0.000 0.840 18 E CB -0.602 29.162 29.700 0.107 0.000 0.772 18 E HN 0.841 nan 8.360 nan 0.000 0.491 19 T N -0.782 113.796 114.554 0.039 0.000 3.023 19 T HA 0.015 4.364 4.350 -0.000 0.000 0.266 19 T C 2.042 176.758 174.700 0.027 0.000 1.093 19 T CA 0.761 62.891 62.100 0.050 0.000 1.129 19 T CB 0.019 68.898 68.868 0.017 0.000 0.899 19 T HN -0.011 nan 8.240 nan 0.000 0.491 20 S N 2.408 118.110 115.700 0.003 0.000 2.368 20 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 20 S C 2.530 177.088 174.600 -0.070 0.000 1.030 20 S CA 1.494 59.671 58.200 -0.037 0.000 0.999 20 S CB -0.400 62.792 63.200 -0.012 0.000 0.844 20 S HN 0.783 nan 8.310 nan 0.000 0.459 21 S N 0.940 116.621 115.700 -0.032 0.000 2.425 21 S HA 0.072 4.541 4.470 -0.000 0.000 0.225 21 S C 1.610 176.016 174.600 -0.323 0.000 1.024 21 S CA 0.248 58.347 58.200 -0.169 0.000 0.951 21 S CB -0.618 62.565 63.200 -0.029 0.000 0.796 21 S HN 0.419 nan 8.310 nan 0.000 0.498 22 F N 3.357 123.149 119.950 -0.264 0.000 2.146 22 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 22 F C 2.489 178.113 175.800 -0.293 0.000 1.096 22 F CA 0.401 58.230 58.000 -0.285 0.000 1.275 22 F CB -1.007 37.880 39.000 -0.190 0.000 1.008 22 F HN 0.263 nan 8.300 nan 0.000 0.480 23 A N 0.125 122.762 122.820 -0.303 0.000 1.892 23 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 23 A C 2.362 179.673 177.584 -0.455 0.000 1.188 23 A CA 2.452 54.275 52.037 -0.357 0.000 0.631 23 A CB -1.496 17.387 19.000 -0.195 0.000 0.822 23 A HN 0.270 nan 8.150 nan 0.000 0.447 24 V N 0.473 120.089 119.914 -0.495 0.000 2.287 24 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 24 V C 2.401 177.959 176.094 -0.893 0.000 1.053 24 V CA 1.889 63.776 62.300 -0.688 0.000 1.027 24 V CB -0.655 30.684 31.823 -0.806 0.000 0.646 24 V HN 0.549 nan 8.190 nan 0.000 0.447 25 I N -0.115 119.954 120.570 -0.834 0.000 2.493 25 I HA -0.152 4.017 4.170 -0.000 0.000 0.254 25 I C 2.471 178.327 176.117 -0.434 0.000 1.160 25 I CA 1.383 62.298 61.300 -0.641 0.000 1.445 25 I CB -0.959 36.706 38.000 -0.559 0.000 1.086 25 I HN 0.504 nan 8.210 nan 0.000 0.433 26 E N 0.517 120.360 120.200 -0.595 0.000 2.106 26 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 26 E C 1.972 178.442 176.600 -0.216 0.000 0.984 26 E CA 0.999 57.135 56.400 -0.439 0.000 0.806 26 E CB 0.015 29.393 29.700 -0.536 0.000 0.750 26 E HN 0.329 nan 8.360 nan 0.000 0.458 27 E N 0.531 120.608 120.200 -0.206 0.000 2.072 27 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 27 E C 1.543 178.217 176.600 0.124 0.000 0.985 27 E CA 1.127 57.496 56.400 -0.051 0.000 0.801 27 E CB -0.250 29.416 29.700 -0.058 0.000 0.750 27 E HN 0.245 nan 8.360 nan 0.000 0.452 28 W N 0.703 121.918 121.300 -0.141 0.000 2.363 28 W HA 0.066 4.726 4.660 -0.000 0.000 0.296 28 W C 2.423 178.892 176.519 -0.084 0.000 1.212 28 W CA 1.292 58.573 57.345 -0.106 0.000 1.260 28 W CB -1.231 28.161 29.460 -0.112 0.000 1.131 28 W HN 0.268 nan 8.180 nan 0.000 0.530 29 A N -0.517 122.380 122.820 0.128 0.000 1.968 29 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 29 A C 2.059 179.661 177.584 0.031 0.000 1.169 29 A CA 2.121 54.195 52.037 0.061 0.000 0.638 29 A CB -0.716 18.300 19.000 0.028 0.000 0.812 29 A HN 0.104 nan 8.150 nan 0.000 0.446 30 A N -0.941 121.890 122.820 0.018 0.000 2.179 30 A HA 0.452 4.772 4.320 -0.000 0.000 0.224 30 A C 2.313 179.904 177.584 0.011 0.000 1.759 30 A CA 1.084 53.124 52.037 0.005 0.000 0.688 30 A CB -1.318 17.674 19.000 -0.013 0.000 1.342 30 A HN 0.592 nan 8.150 nan 0.000 0.543 31 G N -0.868 107.941 108.800 0.014 0.000 2.404 31 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.215 31 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.215 31 G C 1.509 176.417 174.900 0.014 0.000 1.174 31 G CA 1.848 46.956 45.100 0.013 0.000 0.780 31 G HN 0.442 nan 8.290 nan 0.000 0.537 32 T N 1.349 115.922 114.554 0.032 0.000 2.777 32 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 32 T C 2.404 177.072 174.700 -0.054 0.000 1.040 32 T CA 0.752 62.841 62.100 -0.019 0.000 1.141 32 T CB -0.200 68.630 68.868 -0.064 0.000 0.868 32 T HN 0.107 nan 8.240 nan 0.000 0.444 33 L N 0.578 121.779 121.223 -0.038 0.000 2.201 33 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 33 L C 2.820 179.677 176.870 -0.023 0.000 1.105 33 L CA 1.137 55.953 54.840 -0.041 0.000 0.775 33 L CB -0.343 41.703 42.059 -0.021 0.000 0.913 33 L HN 0.307 nan 8.230 nan 0.000 0.440 34 Q N -0.355 119.438 119.800 -0.012 0.000 2.123 34 Q HA -0.217 4.123 4.340 -0.000 0.000 0.196 34 Q C 2.059 178.057 176.000 -0.004 0.000 0.958 34 Q CA 1.088 56.888 55.803 -0.005 0.000 0.841 34 Q CB 0.232 28.969 28.738 -0.001 0.000 0.915 34 Q HN 0.276 nan 8.270 nan 0.000 0.455 35 E N 0.813 121.009 120.200 -0.006 0.000 2.110 35 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 35 E C 1.610 178.213 176.600 0.005 0.000 0.988 35 E CA 1.281 57.681 56.400 -0.001 0.000 0.804 35 E CB -0.277 29.420 29.700 -0.005 0.000 0.745 35 E HN 0.439 nan 8.360 nan 0.000 0.458 36 I N 0.558 121.123 120.570 -0.007 0.000 2.179 36 I HA -0.239 3.930 4.170 -0.000 0.000 0.242 36 I C 2.629 178.754 176.117 0.012 0.000 1.088 36 I CA 1.702 63.008 61.300 0.009 0.000 1.357 36 I CB -0.342 37.647 38.000 -0.019 0.000 1.051 36 I HN 0.256 nan 8.210 nan 0.000 0.409 37 E N 0.860 121.059 120.200 -0.001 0.000 2.153 37 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 37 E C 2.244 178.846 176.600 0.002 0.000 0.988 37 E CA 1.197 57.596 56.400 -0.002 0.000 0.811 37 E CB -0.150 29.547 29.700 -0.004 0.000 0.746 37 E HN 0.547 nan 8.360 nan 0.000 0.466 38 G N 1.164 109.967 108.800 0.006 0.000 2.402 38 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 38 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 38 G C 1.568 176.476 174.900 0.014 0.000 1.162 38 G CA 0.662 45.767 45.100 0.009 0.000 0.777 38 G HN 0.222 nan 8.290 nan 0.000 0.539 39 I N 1.417 122.002 120.570 0.025 0.000 2.226 39 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 39 I C 3.279 179.400 176.117 0.006 0.000 1.100 39 I CA 0.948 62.269 61.300 0.035 0.000 1.374 39 I CB -0.170 37.885 38.000 0.091 0.000 1.057 39 I HN 0.242 nan 8.210 nan 0.000 0.413 40 A N 0.843 123.661 122.820 -0.003 0.000 1.908 40 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 40 A C 2.287 179.857 177.584 -0.024 0.000 1.181 40 A CA 1.812 53.832 52.037 -0.028 0.000 0.627 40 A CB -0.410 18.575 19.000 -0.026 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.445 41 K N -0.374 120.020 120.400 -0.010 0.000 2.116 41 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 41 K C 2.303 178.904 176.600 0.002 0.000 1.052 41 K CA 0.908 57.192 56.287 -0.004 0.000 0.952 41 K CB -0.292 32.209 32.500 0.001 0.000 0.729 41 K HN 0.405 nan 8.250 nan 0.000 0.446 42 A N 1.631 124.454 122.820 0.004 0.000 1.883 42 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 42 A C 2.391 179.979 177.584 0.007 0.000 1.186 42 A CA 2.011 54.053 52.037 0.008 0.000 0.624 42 A CB -0.836 18.171 19.000 0.011 0.000 0.822 42 A HN 0.324 nan 8.150 nan 0.000 0.444 43 A N -0.432 122.383 122.820 -0.008 0.000 1.930 43 A HA 0.225 4.545 4.320 -0.000 0.000 0.217 43 A C 2.447 180.035 177.584 0.007 0.000 1.175 43 A CA 1.906 53.933 52.037 -0.016 0.000 0.627 43 A CB -0.842 18.121 19.000 -0.062 0.000 0.815 43 A HN 1.029 nan 8.150 nan 0.000 0.443 44 A N -0.770 122.049 122.820 -0.002 0.000 1.968 44 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 44 A C 2.029 179.652 177.584 0.065 0.000 1.169 44 A CA 1.476 53.524 52.037 0.017 0.000 0.638 44 A CB -0.381 18.613 19.000 -0.010 0.000 0.812 44 A HN 0.562 nan 8.150 nan 0.000 0.446 45 E N -0.042 120.183 120.200 0.042 0.000 2.072 45 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 45 E C 2.190 178.821 176.600 0.052 0.000 0.985 45 E CA 0.953 57.378 56.400 0.042 0.000 0.801 45 E CB -0.153 29.562 29.700 0.026 0.000 0.750 45 E HN 0.530 nan 8.360 nan 0.000 0.452 46 A N 0.680 123.532 122.820 0.054 0.000 1.969 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 46 A C 2.037 179.669 177.584 0.079 0.000 1.169 46 A CA 1.325 53.395 52.037 0.055 0.000 0.635 46 A CB -0.769 18.255 19.000 0.041 0.000 0.810 46 A HN 0.400 nan 8.150 nan 0.000 0.445 47 H N -0.226 118.845 119.070 0.001 0.000 2.387 47 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 47 H C 2.263 177.596 175.328 0.008 0.000 1.090 47 H CA 1.643 57.692 56.048 0.001 0.000 1.332 47 H CB -0.210 29.544 29.762 -0.014 0.000 1.386 47 H HN 0.447 nan 8.280 nan 0.000 0.516 48 G N 0.321 109.150 108.800 0.049 0.000 2.421 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 48 G C 1.948 176.833 174.900 -0.025 0.000 1.171 48 G CA 0.920 46.022 45.100 0.003 0.000 0.775 48 G HN 0.325 nan 8.290 nan 0.000 0.543 49 V N 1.202 121.116 119.914 0.001 0.000 2.282 49 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 49 V C 2.811 178.912 176.094 0.011 0.000 1.057 49 V CA 1.946 64.253 62.300 0.012 0.000 1.032 49 V CB -0.368 31.472 31.823 0.028 0.000 0.645 49 V HN 0.417 nan 8.190 nan 0.000 0.447 50 I N -0.620 119.944 120.570 -0.010 0.000 2.439 50 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 50 I C 2.666 178.733 176.117 -0.084 0.000 1.139 50 I CA 1.345 62.646 61.300 0.002 0.000 1.438 50 I CB -0.446 37.541 38.000 -0.023 0.000 1.085 50 I HN 0.220 nan 8.210 nan 0.000 0.427 51 R N 1.279 121.671 120.500 -0.180 0.000 2.120 51 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 51 R C 1.669 177.927 176.300 -0.071 0.000 1.123 51 R CA 1.746 57.743 56.100 -0.172 0.000 0.975 51 R CB -0.128 30.049 30.300 -0.205 0.000 0.866 51 R HN 0.338 nan 8.270 nan 0.000 0.446 52 N N 0.049 118.729 118.700 -0.033 0.000 2.416 52 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 52 N C -0.171 175.358 175.510 0.032 0.000 1.036 52 N CA 0.540 53.590 53.050 -0.000 0.000 0.901 52 N CB 0.273 38.763 38.487 0.004 0.000 0.976 52 N HN 0.026 nan 8.380 nan 0.000 0.444 53 S N 0.257 116.000 115.700 0.072 0.000 2.548 53 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 53 S C 0.251 174.961 174.600 0.183 0.000 1.315 53 S CA -0.315 57.971 58.200 0.143 0.000 1.050 53 S CB 1.093 64.452 63.200 0.265 0.000 0.918 53 S HN 0.087 nan 8.310 nan 0.000 0.497 54 T N 3.314 117.958 114.554 0.151 0.000 2.845 54 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 54 T C -0.885 173.960 174.700 0.241 0.000 0.980 54 T CA -0.132 62.064 62.100 0.160 0.000 1.071 54 T CB 0.198 69.114 68.868 0.081 0.000 0.941 54 T HN 0.404 nan 8.240 nan 0.000 0.487 55 Y N 1.060 121.359 120.300 -0.002 0.000 2.360 55 Y HA 0.640 5.190 4.550 -0.001 0.000 0.337 55 Y C 0.697 176.597 175.900 -0.000 0.000 1.039 55 Y CA -0.706 57.394 58.100 0.000 0.000 1.109 55 Y CB 1.827 40.289 38.460 0.004 0.000 1.201 55 Y HN 0.865 nan 8.280 nan 0.000 0.458 56 G N 2.112 110.936 108.800 0.039 0.000 2.733 56 G HA2 0.319 4.279 3.960 -0.000 0.000 0.288 56 G HA3 0.319 4.279 3.960 -0.000 0.000 0.288 56 G C 0.239 175.135 174.900 -0.005 0.000 1.373 56 G CA -0.889 44.225 45.100 0.024 0.000 0.895 56 G HN 0.604 nan 8.290 nan 0.000 0.479 57 R N -0.426 120.076 120.500 0.002 0.000 2.174 57 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 57 R C 2.827 179.108 176.300 -0.032 0.000 1.165 57 R CA 1.750 57.846 56.100 -0.007 0.000 0.984 57 R CB -0.394 29.904 30.300 -0.004 0.000 0.873 57 R HN 0.585 nan 8.270 nan 0.000 0.456 58 A N 0.792 123.584 122.820 -0.047 0.000 1.940 58 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 58 A C 1.996 179.520 177.584 -0.100 0.000 1.190 58 A CA 1.833 53.830 52.037 -0.068 0.000 0.647 58 A CB -0.439 18.516 19.000 -0.075 0.000 0.821 58 A HN 0.290 nan 8.150 nan 0.000 0.457 59 Q N -1.010 118.697 119.800 -0.155 0.000 2.297 59 Q HA 0.231 4.570 4.340 -0.000 0.000 0.204 59 Q C 1.964 177.904 176.000 -0.101 0.000 0.962 59 Q CA 1.179 56.844 55.803 -0.229 0.000 0.879 59 Q CB -0.445 27.951 28.738 -0.570 0.000 0.947 59 Q HN 0.666 nan 8.270 nan 0.000 0.462 60 A N 0.088 122.882 122.820 -0.044 0.000 2.238 60 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 60 A C 1.058 178.625 177.584 -0.027 0.000 1.177 60 A CA 0.417 52.444 52.037 -0.016 0.000 0.804 60 A CB -0.011 18.991 19.000 0.002 0.000 0.823 60 A HN 0.259 nan 8.150 nan 0.000 0.482 61 E N -0.632 119.545 120.200 -0.037 0.000 2.476 61 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 61 E C -0.320 176.260 176.600 -0.032 0.000 1.029 61 E CA 0.002 56.382 56.400 -0.032 0.000 0.896 61 E CB 0.452 30.134 29.700 -0.031 0.000 1.012 61 E HN 0.080 nan 8.360 nan 0.000 0.475 62 K N 0.650 121.029 120.400 -0.036 0.000 2.565 62 K HA 0.282 4.602 4.320 -0.000 0.000 0.251 62 K C -1.357 175.234 176.600 -0.015 0.000 0.956 62 K CA -0.397 55.873 56.287 -0.028 0.000 0.809 62 K CB 2.081 34.559 32.500 -0.035 0.000 1.267 62 K HN -0.176 nan 8.250 nan 0.000 0.438 63 S N 4.308 120.009 115.700 0.000 0.000 2.474 63 S HA 0.320 4.790 4.470 -0.000 0.000 0.276 63 S C -2.384 172.252 174.600 0.061 0.000 1.227 63 S CA -1.015 57.205 58.200 0.033 0.000 1.050 63 S CB 0.566 63.784 63.200 0.030 0.000 0.939 63 S HN 0.250 nan 8.310 nan 0.000 0.490 64 P HA 0.143 nan 4.420 nan 0.000 0.264 64 P C 0.272 177.614 177.300 0.071 0.000 1.229 64 P CA -0.006 63.141 63.100 0.079 0.000 0.780 64 P CB 0.414 32.184 31.700 0.117 0.000 0.808 65 E N 2.105 122.330 120.200 0.042 0.000 2.347 65 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 65 E C 1.652 178.268 176.600 0.027 0.000 1.008 65 E CA 0.619 57.041 56.400 0.035 0.000 0.852 65 E CB 0.076 29.791 29.700 0.024 0.000 0.783 65 E HN 0.479 nan 8.360 nan 0.000 0.505 66 Q N -0.105 119.710 119.800 0.026 0.000 2.079 66 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 66 Q C 2.027 178.029 176.000 0.003 0.000 0.974 66 Q CA 1.001 56.815 55.803 0.018 0.000 0.840 66 Q CB 0.139 28.890 28.738 0.023 0.000 0.898 66 Q HN 0.359 nan 8.270 nan 0.000 0.430 67 L N 0.100 121.319 121.223 -0.006 0.000 2.044 67 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 67 L C 2.464 179.263 176.870 -0.118 0.000 1.075 67 L CA 0.761 55.550 54.840 -0.085 0.000 0.747 67 L CB -0.701 41.267 42.059 -0.151 0.000 0.903 67 L HN 0.279 nan 8.230 nan 0.000 0.435 68 L N 0.378 121.573 121.223 -0.047 0.000 2.089 68 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 68 L C 2.621 179.494 176.870 0.004 0.000 1.079 68 L CA 1.651 56.490 54.840 -0.002 0.000 0.758 68 L CB -0.909 41.184 42.059 0.056 0.000 0.891 68 L HN 0.316 nan 8.230 nan 0.000 0.433 69 G N -1.091 107.713 108.800 0.006 0.000 2.434 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 69 G C 1.567 176.478 174.900 0.018 0.000 1.202 69 G CA 0.846 45.955 45.100 0.016 0.000 0.788 69 G HN 0.185 nan 8.290 nan 0.000 0.539 70 V N 1.121 121.037 119.914 0.004 0.000 2.252 70 V HA -0.205 3.914 4.120 -0.000 0.000 0.249 70 V C 2.977 179.093 176.094 0.037 0.000 1.056 70 V CA 1.864 64.171 62.300 0.011 0.000 1.022 70 V CB -0.614 31.200 31.823 -0.015 0.000 0.641 70 V HN 0.342 nan 8.190 nan 0.000 0.445 71 L N -0.548 120.677 121.223 0.004 0.000 2.042 71 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 71 L C 2.656 179.594 176.870 0.113 0.000 1.076 71 L CA 1.990 56.861 54.840 0.051 0.000 0.749 71 L CB -0.569 41.472 42.059 -0.029 0.000 0.893 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 Q N 0.267 120.111 119.800 0.073 0.000 2.119 72 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 72 Q C 2.242 178.289 176.000 0.077 0.000 0.972 72 Q CA 1.532 57.379 55.803 0.073 0.000 0.847 72 Q CB -0.137 28.633 28.738 0.052 0.000 0.903 72 Q HN 0.225 nan 8.270 nan 0.000 0.433 73 R N -1.271 119.276 120.500 0.079 0.000 2.105 73 R HA -0.208 4.131 4.340 -0.000 0.000 0.239 73 R C 2.064 178.422 176.300 0.097 0.000 1.135 73 R CA 1.614 57.758 56.100 0.074 0.000 0.967 73 R CB -0.429 29.911 30.300 0.067 0.000 0.861 73 R HN 0.449 nan 8.270 nan 0.000 0.442 74 Y N 1.000 121.303 120.300 0.006 0.000 2.184 74 Y HA -0.194 4.356 4.550 -0.001 0.000 0.290 74 Y C 2.367 178.273 175.900 0.009 0.000 1.129 74 Y CA 1.983 60.083 58.100 0.000 0.000 1.144 74 Y CB -0.364 38.093 38.460 -0.004 0.000 0.995 74 Y HN 0.150 nan 8.280 nan 0.000 0.513 75 Q N 0.040 119.833 119.800 -0.012 0.000 2.135 75 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 75 Q C 1.472 177.433 176.000 -0.065 0.000 0.981 75 Q CA 2.086 57.838 55.803 -0.085 0.000 0.856 75 Q CB -0.141 28.620 28.738 0.037 0.000 0.902 75 Q HN 0.476 nan 8.270 nan 0.000 0.425 76 D N 0.338 120.734 120.400 -0.005 0.000 2.117 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 76 D C 1.867 178.166 176.300 -0.003 0.000 0.982 76 D CA 0.821 54.847 54.000 0.044 0.000 0.828 76 D CB -0.237 40.590 40.800 0.046 0.000 0.967 76 D HN 0.245 nan 8.370 nan 0.000 0.464 77 L N 0.665 121.842 121.223 -0.076 0.000 1.970 77 L HA -0.196 4.143 4.340 -0.000 0.000 0.212 77 L C 2.296 179.071 176.870 -0.158 0.000 1.071 77 L CA 1.682 56.453 54.840 -0.116 0.000 0.751 77 L CB -0.576 41.402 42.059 -0.134 0.000 0.889 77 L HN 0.060 nan 8.230 nan 0.000 0.432 78 C N -0.498 118.622 119.300 -0.300 0.000 2.398 78 C HA -0.263 4.197 4.460 -0.000 0.000 0.279 78 C C 2.687 177.661 174.990 -0.027 0.000 1.250 78 C CA 1.306 60.175 59.018 -0.248 0.000 1.786 78 C CB -1.816 25.681 27.740 -0.405 0.000 2.018 78 C HN 0.714 nan 8.230 nan 0.000 0.494 79 H N 0.940 119.950 119.070 -0.099 0.000 2.357 79 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 79 H C 1.888 177.250 175.328 0.055 0.000 1.082 79 H CA 1.493 57.530 56.048 -0.018 0.000 1.342 79 H CB -0.050 29.700 29.762 -0.020 0.000 1.389 79 H HN 0.466 nan 8.280 nan 0.000 0.511 80 N N 0.512 119.167 118.700 -0.074 0.000 2.216 80 N HA -0.107 4.632 4.740 -0.000 0.000 0.183 80 N C 2.119 177.665 175.510 0.060 0.000 1.017 80 N CA 0.914 53.903 53.050 -0.103 0.000 0.861 80 N CB -0.252 38.186 38.487 -0.081 0.000 0.986 80 N HN 0.200 nan 8.380 nan 0.000 0.428 81 V N 0.890 120.838 119.914 0.057 0.000 2.358 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 81 V C 2.068 178.274 176.094 0.188 0.000 1.047 81 V CA 1.256 63.606 62.300 0.084 0.000 1.035 81 V CB -0.712 31.010 31.823 -0.168 0.000 0.658 81 V HN 0.227 nan 8.190 nan 0.000 0.452 82 Y N 0.216 120.544 120.300 0.045 0.000 2.128 82 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 82 Y C 2.623 178.587 175.900 0.107 0.000 1.154 82 Y CA 2.219 60.364 58.100 0.075 0.000 1.149 82 Y CB -0.513 37.988 38.460 0.068 0.000 0.976 82 Y HN 0.231 nan 8.280 nan 0.000 0.505 83 C N 0.298 119.780 119.300 0.303 0.000 2.422 83 C HA -0.184 4.276 4.460 -0.000 0.000 0.279 83 C C 2.565 177.607 174.990 0.087 0.000 1.305 83 C CA 1.428 60.559 59.018 0.189 0.000 1.757 83 C CB -1.087 26.730 27.740 0.129 0.000 1.962 83 C HN 0.651 nan 8.230 nan 0.000 0.499 84 Q N 0.441 120.313 119.800 0.120 0.000 2.062 84 Q HA 0.003 4.343 4.340 -0.000 0.000 0.196 84 Q C 2.572 178.586 176.000 0.023 0.000 0.967 84 Q CA 1.352 57.199 55.803 0.074 0.000 0.832 84 Q CB -0.368 28.480 28.738 0.183 0.000 0.899 84 Q HN 0.664 nan 8.270 nan 0.000 0.442 85 A N 1.598 124.534 122.820 0.193 0.000 1.903 85 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 85 A C 1.938 179.489 177.584 -0.054 0.000 1.191 85 A CA 1.713 53.821 52.037 0.119 0.000 0.638 85 A CB -0.501 18.561 19.000 0.102 0.000 0.823 85 A HN 0.246 nan 8.150 nan 0.000 0.451 86 E N -0.815 119.314 120.200 -0.119 0.000 2.204 86 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 86 E C 2.108 178.659 176.600 -0.081 0.000 0.989 86 E CA 1.402 57.723 56.400 -0.133 0.000 0.824 86 E CB -0.560 29.050 29.700 -0.150 0.000 0.756 86 E HN 0.641 nan 8.360 nan 0.000 0.477 87 T N 1.632 116.163 114.554 -0.038 0.000 2.708 87 T HA -0.092 4.257 4.350 -0.000 0.000 0.266 87 T C 2.082 176.767 174.700 -0.026 0.000 1.037 87 T CA 0.878 62.988 62.100 0.017 0.000 1.146 87 T CB -0.143 68.748 68.868 0.038 0.000 0.865 87 T HN 0.130 nan 8.240 nan 0.000 0.435 88 I N 0.749 121.265 120.570 -0.091 0.000 2.142 88 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 88 I C 2.865 178.975 176.117 -0.013 0.000 1.078 88 I CA 1.355 62.608 61.300 -0.078 0.000 1.343 88 I CB -0.503 37.403 38.000 -0.158 0.000 1.046 88 I HN 0.163 nan 8.210 nan 0.000 0.405 89 R N 0.814 121.294 120.500 -0.033 0.000 2.103 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 89 R C 2.232 178.500 176.300 -0.055 0.000 1.142 89 R CA 2.289 58.373 56.100 -0.028 0.000 0.960 89 R CB -0.413 29.858 30.300 -0.049 0.000 0.858 89 R HN 0.293 nan 8.270 nan 0.000 0.439 90 T N 0.626 115.110 114.554 -0.117 0.000 2.708 90 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 90 T C 1.878 176.505 174.700 -0.122 0.000 1.037 90 T CA 1.485 63.460 62.100 -0.208 0.000 1.146 90 T CB -0.190 68.374 68.868 -0.507 0.000 0.865 90 T HN 0.061 nan 8.240 nan 0.000 0.435 91 V N 1.316 121.213 119.914 -0.028 0.000 2.332 91 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 91 V C 2.337 178.465 176.094 0.057 0.000 1.055 91 V CA 1.626 63.968 62.300 0.069 0.000 1.038 91 V CB -0.589 31.313 31.823 0.131 0.000 0.651 91 V HN 0.488 nan 8.190 nan 0.000 0.450 92 I N 0.189 120.788 120.570 0.048 0.000 2.193 92 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 92 I C 2.654 178.770 176.117 -0.001 0.000 1.084 92 I CA 1.418 62.737 61.300 0.031 0.000 1.365 92 I CB -0.644 37.377 38.000 0.035 0.000 1.064 92 I HN 0.259 nan 8.210 nan 0.000 0.410 93 A N 1.399 124.213 122.820 -0.011 0.000 1.972 93 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 93 A C 2.240 179.817 177.584 -0.011 0.000 1.169 93 A CA 1.678 53.707 52.037 -0.012 0.000 0.635 93 A CB -0.962 18.028 19.000 -0.016 0.000 0.810 93 A HN 0.643 nan 8.150 nan 0.000 0.446 94 I N -4.549 116.012 120.570 -0.016 0.000 3.564 94 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 94 I C 1.382 177.506 176.117 0.012 0.000 1.289 94 I CA 0.623 61.921 61.300 -0.003 0.000 1.325 94 I CB -0.076 37.921 38.000 -0.006 0.000 1.039 94 I HN 0.104 nan 8.210 nan 0.000 0.474 95 R N 0.822 121.327 120.500 0.008 0.000 2.508 95 R HA 0.451 4.790 4.340 -0.000 0.000 0.300 95 R C 0.196 176.488 176.300 -0.013 0.000 0.970 95 R CA -0.345 55.760 56.100 0.009 0.000 1.102 95 R CB 0.637 30.948 30.300 0.018 0.000 1.246 95 R HN 0.301 nan 8.270 nan 0.000 0.539 96 I N 4.652 125.208 120.570 -0.024 0.000 2.581 96 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 96 I C -1.563 174.551 176.117 -0.005 0.000 1.129 96 I CA -1.280 59.995 61.300 -0.042 0.000 1.397 96 I CB 0.376 38.356 38.000 -0.033 0.000 1.399 96 I HN -0.096 nan 8.210 nan 0.000 0.537 97 P HA 0.123 nan 4.420 nan 0.000 0.282 97 P C -0.401 176.919 177.300 0.033 0.000 1.287 97 P CA -0.682 62.427 63.100 0.015 0.000 0.792 97 P CB 0.485 32.189 31.700 0.006 0.000 1.163 98 E N -0.223 120.003 120.200 0.043 0.000 2.653 98 E HA -0.197 4.153 4.350 -0.000 0.000 0.264 98 E C -0.294 176.351 176.600 0.074 0.000 0.949 98 E CA 0.350 56.787 56.400 0.062 0.000 0.953 98 E CB -0.054 29.675 29.700 0.048 0.000 0.925 98 E HN 0.405 nan 8.360 nan 0.000 0.475 99 H N 3.752 122.837 119.070 0.025 0.000 2.848 99 H HA 0.211 4.767 4.556 -0.000 0.000 0.317 99 H C -0.654 174.687 175.328 0.023 0.000 1.046 99 H CA 0.448 56.513 56.048 0.029 0.000 1.470 99 H CB 0.433 30.214 29.762 0.031 0.000 1.483 99 H HN 0.333 nan 8.280 nan 0.000 0.548 100 K N 3.042 123.266 120.400 -0.292 0.000 2.495 100 K HA 0.179 4.499 4.320 -0.000 0.000 0.268 100 K C -0.339 176.139 176.600 -0.202 0.000 1.008 100 K CA -0.993 55.218 56.287 -0.128 0.000 0.882 100 K CB 1.635 34.095 32.500 -0.068 0.000 1.443 100 K HN 0.543 nan 8.250 nan 0.000 0.447 101 E N 2.045 122.204 120.200 -0.069 0.000 2.370 101 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 101 E C -0.575 176.001 176.600 -0.040 0.000 1.057 101 E CA 0.171 56.542 56.400 -0.048 0.000 1.011 101 E CB 0.056 29.759 29.700 0.005 0.000 1.132 101 E HN 0.607 nan 8.360 nan 0.000 0.450 102 E N -1.385 118.783 120.200 -0.053 0.000 2.447 102 E HA 0.255 4.605 4.350 -0.000 0.000 0.279 102 E C -0.682 175.892 176.600 -0.044 0.000 1.053 102 E CA -0.769 55.609 56.400 -0.035 0.000 0.840 102 E CB 0.545 30.235 29.700 -0.017 0.000 1.409 102 E HN -0.217 nan 8.360 nan 0.000 0.461 103 D N -0.176 120.203 120.400 -0.035 0.000 2.882 103 D HA -0.162 4.478 4.640 -0.000 0.000 0.229 103 D C -0.341 175.925 176.300 -0.057 0.000 1.167 103 D CA 0.910 54.883 54.000 -0.044 0.000 0.759 103 D CB -1.162 39.614 40.800 -0.040 0.000 1.088 103 D HN 0.509 nan 8.370 nan 0.000 0.425 104 N N -0.052 118.616 118.700 -0.054 0.000 2.313 104 N HA 0.097 4.836 4.740 -0.000 0.000 0.207 104 N C 1.875 177.358 175.510 -0.045 0.000 1.141 104 N CA -0.164 52.853 53.050 -0.055 0.000 0.830 104 N CB 0.065 38.520 38.487 -0.053 0.000 1.008 104 N HN 0.440 nan 8.380 nan 0.000 0.481 105 L N -0.240 120.953 121.223 -0.048 0.000 2.079 105 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 105 L C 2.281 179.115 176.870 -0.059 0.000 1.081 105 L CA 1.450 56.261 54.840 -0.047 0.000 0.752 105 L CB -0.461 41.567 42.059 -0.051 0.000 0.896 105 L HN 0.224 nan 8.230 nan 0.000 0.433 106 G N -1.002 107.753 108.800 -0.077 0.000 2.411 106 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.213 106 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.213 106 G C 1.562 176.404 174.900 -0.097 0.000 1.166 106 G CA 0.407 45.452 45.100 -0.092 0.000 0.802 106 G HN 0.139 nan 8.290 nan 0.000 0.533 107 V N 1.751 121.606 119.914 -0.099 0.000 2.469 107 V HA -0.183 3.936 4.120 -0.000 0.000 0.251 107 V C 3.258 179.282 176.094 -0.116 0.000 1.064 107 V CA 1.969 64.184 62.300 -0.142 0.000 1.066 107 V CB -0.670 31.089 31.823 -0.107 0.000 0.667 107 V HN 0.461 nan 8.190 nan 0.000 0.461 108 A N -0.436 122.368 122.820 -0.026 0.000 1.930 108 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 108 A C 2.377 179.969 177.584 0.013 0.000 1.175 108 A CA 1.771 53.828 52.037 0.033 0.000 0.627 108 A CB -0.516 18.498 19.000 0.023 0.000 0.815 108 A HN 0.340 nan 8.150 nan 0.000 0.443 109 V N 0.097 119.993 119.914 -0.029 0.000 2.343 109 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 109 V C 2.649 178.724 176.094 -0.032 0.000 1.051 109 V CA 2.283 64.564 62.300 -0.031 0.000 1.036 109 V CB -0.950 30.837 31.823 -0.060 0.000 0.654 109 V HN 0.642 nan 8.190 nan 0.000 0.451 110 Q N -0.890 118.861 119.800 -0.082 0.000 2.002 110 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 110 Q C 2.343 178.304 176.000 -0.065 0.000 0.988 110 Q CA 1.895 57.634 55.803 -0.108 0.000 0.843 110 Q CB -0.321 28.292 28.738 -0.208 0.000 0.908 110 Q HN 0.677 nan 8.270 nan 0.000 0.420 111 H N -0.168 118.909 119.070 0.012 0.000 2.421 111 H HA -0.031 4.525 4.556 -0.000 0.000 0.298 111 H C 1.985 177.325 175.328 0.022 0.000 1.087 111 H CA 1.289 57.348 56.048 0.018 0.000 1.330 111 H CB -0.225 29.547 29.762 0.016 0.000 1.388 111 H HN 0.344 nan 8.280 nan 0.000 0.526 112 A N 0.470 123.363 122.820 0.122 0.000 1.855 112 A HA -0.100 4.219 4.320 -0.000 0.000 0.215 112 A C 2.820 180.450 177.584 0.077 0.000 1.191 112 A CA 1.674 53.761 52.037 0.082 0.000 0.613 112 A CB -0.788 18.245 19.000 0.054 0.000 0.829 112 A HN 0.221 nan 8.150 nan 0.000 0.442 113 V N 0.066 120.022 119.914 0.070 0.000 2.453 113 V HA -0.183 3.936 4.120 -0.000 0.000 0.247 113 V C 2.506 178.654 176.094 0.090 0.000 1.048 113 V CA 1.592 63.943 62.300 0.085 0.000 1.049 113 V CB -0.694 31.184 31.823 0.092 0.000 0.672 113 V HN 0.535 nan 8.190 nan 0.000 0.457 114 L N 0.309 121.584 121.223 0.086 0.000 2.131 114 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 114 L C 2.568 179.487 176.870 0.081 0.000 1.092 114 L CA 1.966 56.856 54.840 0.084 0.000 0.759 114 L CB -0.538 41.580 42.059 0.099 0.000 0.903 114 L HN 0.405 nan 8.230 nan 0.000 0.435 115 K N 0.958 121.409 120.400 0.086 0.000 2.097 115 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 115 K C 2.095 178.731 176.600 0.061 0.000 1.050 115 K CA 1.332 57.660 56.287 0.069 0.000 0.938 115 K CB -0.121 32.418 32.500 0.066 0.000 0.718 115 K HN 0.279 nan 8.250 nan 0.000 0.442 116 I N 0.640 121.250 120.570 0.067 0.000 2.439 116 I HA -0.143 4.026 4.170 -0.000 0.000 0.251 116 I C 1.821 177.977 176.117 0.064 0.000 1.139 116 I CA 0.901 62.240 61.300 0.064 0.000 1.438 116 I CB 0.104 38.147 38.000 0.072 0.000 1.085 116 I HN 0.212 nan 8.210 nan 0.000 0.427 117 I N 0.821 121.435 120.570 0.074 0.000 2.394 117 I HA -0.251 3.918 4.170 -0.000 0.000 0.251 117 I C 1.798 177.936 176.117 0.036 0.000 1.136 117 I CA 1.071 62.411 61.300 0.066 0.000 1.425 117 I CB -0.610 37.432 38.000 0.069 0.000 1.079 117 I HN 0.234 nan 8.210 nan 0.000 0.425 118 D N 0.792 121.214 120.400 0.037 0.000 2.149 118 D HA -0.192 4.447 4.640 -0.000 0.000 0.198 118 D C 2.138 178.461 176.300 0.038 0.000 0.990 118 D CA 1.021 55.041 54.000 0.034 0.000 0.839 118 D CB -0.170 40.655 40.800 0.041 0.000 0.948 118 D HN 0.264 nan 8.370 nan 0.000 0.460 119 E N -0.003 120.220 120.200 0.038 0.000 2.072 119 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 119 E C 2.102 178.715 176.600 0.022 0.000 0.985 119 E CA 0.280 56.701 56.400 0.035 0.000 0.801 119 E CB -0.173 29.548 29.700 0.036 0.000 0.750 119 E HN 0.168 nan 8.360 nan 0.000 0.452 120 L N 1.811 123.040 121.223 0.009 0.000 1.970 120 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 120 L C 1.952 178.825 176.870 0.004 0.000 1.071 120 L CA 1.975 56.803 54.840 -0.021 0.000 0.751 120 L CB -0.509 41.538 42.059 -0.020 0.000 0.889 120 L HN 0.058 nan 8.230 nan 0.000 0.432 121 E N -0.589 119.627 120.200 0.028 0.000 2.016 121 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 121 E C 2.295 178.976 176.600 0.136 0.000 0.985 121 E CA 1.610 58.065 56.400 0.091 0.000 0.802 121 E CB -0.199 29.500 29.700 -0.003 0.000 0.762 121 E HN 0.530 nan 8.360 nan 0.000 0.448 122 I N 0.795 121.424 120.570 0.099 0.000 2.286 122 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 122 I C 2.308 178.466 176.117 0.067 0.000 1.104 122 I CA 1.160 62.517 61.300 0.094 0.000 1.397 122 I CB 0.036 38.083 38.000 0.078 0.000 1.072 122 I HN 0.009 nan 8.210 nan 0.000 0.417 123 K N -0.636 119.798 120.400 0.057 0.000 2.225 123 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 123 K C 2.103 178.740 176.600 0.061 0.000 1.047 123 K CA 0.948 57.270 56.287 0.058 0.000 0.970 123 K CB -0.109 32.429 32.500 0.063 0.000 0.939 123 K HN 0.114 nan 8.250 nan 0.000 0.472 124 T N 2.502 117.080 114.554 0.039 0.000 2.737 124 T HA -0.008 4.341 4.350 -0.000 0.000 0.265 124 T C 1.835 176.550 174.700 0.024 0.000 1.038 124 T CA 1.020 63.131 62.100 0.018 0.000 1.144 124 T CB -0.074 68.726 68.868 -0.113 0.000 0.866 124 T HN 0.049 nan 8.240 nan 0.000 0.434 125 L N 0.562 121.788 121.223 0.005 0.000 2.554 125 L HA 0.239 4.578 4.340 -0.000 0.000 0.226 125 L C 1.592 178.433 176.870 -0.049 0.000 1.137 125 L CA 0.062 54.890 54.840 -0.019 0.000 0.863 125 L CB -0.717 41.345 42.059 0.005 0.000 0.985 125 L HN 0.431 nan 8.230 nan 0.000 0.451 126 G N 1.071 109.865 108.800 -0.011 0.000 2.386 126 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.295 126 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.295 126 G C 0.877 175.705 174.900 -0.121 0.000 0.979 126 G CA 0.667 45.750 45.100 -0.028 0.000 1.193 126 G HN 0.537 nan 8.290 nan 0.000 0.508 127 S N -0.851 114.803 115.700 -0.077 0.000 2.535 127 S HA 0.462 4.931 4.470 -0.000 0.000 0.214 127 S C 1.443 176.066 174.600 0.038 0.000 0.980 127 S CA 0.720 58.821 58.200 -0.164 0.000 0.907 127 S CB 0.719 63.855 63.200 -0.108 0.000 0.790 127 S HN 1.485 nan 8.310 nan 0.000 0.510 128 G N 0.695 109.554 108.800 0.097 0.000 2.537 128 G HA2 0.384 4.343 3.960 -0.000 0.000 0.273 128 G HA3 0.384 4.343 3.960 -0.000 0.000 0.273 128 G C 0.291 175.306 174.900 0.190 0.000 1.189 128 G CA -0.489 44.695 45.100 0.140 0.000 0.881 128 G HN 0.318 nan 8.290 nan 0.000 0.535 129 E N -0.208 120.074 120.200 0.136 0.000 2.017 129 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 129 E C 0.793 177.447 176.600 0.090 0.000 0.997 129 E CA 1.133 57.592 56.400 0.098 0.000 0.804 129 E CB 0.085 29.812 29.700 0.044 0.000 0.757 129 E HN 0.377 nan 8.360 nan 0.000 0.448 130 K N 0.709 121.151 120.400 0.071 0.000 2.376 130 K HA 0.167 4.486 4.320 -0.000 0.000 0.257 130 K C -1.043 175.593 176.600 0.060 0.000 0.939 130 K CA -0.462 55.861 56.287 0.059 0.000 0.809 130 K CB 1.612 34.137 32.500 0.042 0.000 1.121 130 K HN 0.012 nan 8.250 nan 0.000 0.425 131 S N 2.085 117.820 115.700 0.058 0.000 2.617 131 S HA 0.496 4.965 4.470 -0.000 0.000 0.269 131 S C 0.730 175.355 174.600 0.041 0.000 1.292 131 S CA -0.703 57.528 58.200 0.051 0.000 1.010 131 S CB 1.392 64.621 63.200 0.049 0.000 0.944 131 S HN 0.711 nan 8.310 nan 0.000 0.536 132 G N 0.506 109.329 108.800 0.037 0.000 2.525 132 G HA2 0.300 4.260 3.960 -0.000 0.000 0.276 132 G HA3 0.300 4.260 3.960 -0.000 0.000 0.276 132 G C 0.932 175.847 174.900 0.025 0.000 1.388 132 G CA -0.145 44.974 45.100 0.030 0.000 1.050 132 G HN 1.248 nan 8.290 nan 0.000 0.520 133 S N -1.584 114.129 115.700 0.021 0.000 2.650 133 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 133 S C 1.939 176.549 174.600 0.016 0.000 0.960 133 S CA 0.734 58.944 58.200 0.017 0.000 0.925 133 S CB 0.094 63.303 63.200 0.014 0.000 0.775 133 S HN 0.846 nan 8.310 nan 0.000 0.525 134 G N 0.783 109.595 108.800 0.020 0.000 2.848 134 G HA2 0.439 4.399 3.960 -0.000 0.000 0.208 134 G HA3 0.439 4.399 3.960 -0.000 0.000 0.208 134 G C 0.958 175.869 174.900 0.018 0.000 1.152 134 G CA 0.026 45.138 45.100 0.019 0.000 0.789 134 G HN 1.168 nan 8.290 nan 0.000 0.531 135 G N -0.903 107.908 108.800 0.018 0.000 2.750 135 G HA2 0.309 4.269 3.960 -0.000 0.000 0.228 135 G HA3 0.309 4.269 3.960 -0.000 0.000 0.228 135 G C 0.013 174.926 174.900 0.023 0.000 1.367 135 G CA -0.200 44.910 45.100 0.017 0.000 0.871 135 G HN 1.412 nan 8.290 nan 0.000 0.560 136 A N 0.258 123.090 122.820 0.020 0.000 2.328 136 A HA 0.782 5.102 4.320 -0.000 0.000 0.318 136 A C -0.740 176.851 177.584 0.012 0.000 1.347 136 A CA -0.392 51.660 52.037 0.025 0.000 0.842 136 A CB 1.281 20.298 19.000 0.029 0.000 1.148 136 A HN 0.567 nan 8.150 nan 0.000 0.499 137 P HA 0.011 nan 4.420 nan 0.000 0.227 137 P C 0.801 178.087 177.300 -0.023 0.000 1.161 137 P CA 0.756 63.851 63.100 -0.009 0.000 0.788 137 P CB 0.131 31.835 31.700 0.006 0.000 0.822 138 T N 0.977 115.553 114.554 0.037 0.000 2.916 138 T HA 0.120 4.470 4.350 -0.000 0.000 0.303 138 T C -1.485 173.215 174.700 0.001 0.000 1.025 138 T CA -1.359 60.782 62.100 0.068 0.000 1.142 138 T CB 0.307 69.247 68.868 0.119 0.000 0.947 138 T HN -0.096 nan 8.240 nan 0.000 0.544 139 P HA 0.177 nan 4.420 nan 0.000 0.216 139 P C 0.163 177.410 177.300 -0.088 0.000 1.150 139 P CA 0.849 63.899 63.100 -0.083 0.000 0.837 139 P CB 0.232 31.865 31.700 -0.111 0.000 0.786 140 I N -2.157 118.390 120.570 -0.038 0.000 2.722 140 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 140 I C 0.239 176.413 176.117 0.096 0.000 1.267 140 I CA -1.116 60.184 61.300 -0.000 0.000 1.036 140 I CB 2.124 40.091 38.000 -0.056 0.000 1.281 140 I HN -0.087 nan 8.210 nan 0.000 0.423 141 G N 5.031 113.887 108.800 0.094 0.000 2.516 141 G HA2 0.215 4.175 3.960 -0.000 0.000 0.276 141 G HA3 0.215 4.175 3.960 -0.000 0.000 0.276 141 G C 0.625 175.531 174.900 0.010 0.000 1.390 141 G CA -0.420 44.697 45.100 0.027 0.000 1.050 141 G HN 0.657 nan 8.290 nan 0.000 0.519 142 M N -1.044 118.395 119.600 -0.269 0.000 2.123 142 M HA 0.016 4.496 4.480 -0.000 0.000 0.263 142 M C 0.960 177.158 176.300 -0.171 0.000 1.069 142 M CA 1.272 56.360 55.300 -0.354 0.000 1.133 142 M CB -0.247 31.908 32.600 -0.741 0.000 1.356 142 M HN 0.511 nan 8.290 nan 0.000 0.415 143 Y N -0.008 120.327 120.300 0.058 0.000 2.971 143 Y HA 0.237 4.787 4.550 -0.000 0.000 0.384 143 Y C 1.503 177.475 175.900 0.118 0.000 1.166 143 Y CA -0.791 57.344 58.100 0.059 0.000 1.973 143 Y CB -0.917 37.562 38.460 0.032 0.000 2.082 143 Y HN 0.191 nan 8.280 nan 0.000 0.420 144 A N 0.430 123.393 122.820 0.240 0.000 1.878 144 A HA -0.072 4.248 4.320 -0.000 0.000 0.213 144 A C 1.954 179.683 177.584 0.242 0.000 1.192 144 A CA 0.624 52.831 52.037 0.284 0.000 0.619 144 A CB -0.383 18.795 19.000 0.297 0.000 0.837 144 A HN 0.545 nan 8.150 nan 0.000 0.446 145 L N 0.287 121.619 121.223 0.182 0.000 2.013 145 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 145 L C 2.504 179.452 176.870 0.129 0.000 1.073 145 L CA 2.520 57.443 54.840 0.138 0.000 0.753 145 L CB -0.806 41.321 42.059 0.114 0.000 0.890 145 L HN 0.518 nan 8.230 nan 0.000 0.432 146 R N -0.228 120.348 120.500 0.127 0.000 2.081 146 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 146 R C 2.156 178.502 176.300 0.076 0.000 1.131 146 R CA 1.743 57.893 56.100 0.083 0.000 0.960 146 R CB -0.357 29.990 30.300 0.078 0.000 0.856 146 R HN 0.493 nan 8.270 nan 0.000 0.436 147 E N -1.025 119.263 120.200 0.147 0.000 2.085 147 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 147 E C 1.623 178.242 176.600 0.031 0.000 0.994 147 E CA 1.520 58.028 56.400 0.179 0.000 0.801 147 E CB -0.283 29.638 29.700 0.368 0.000 0.743 147 E HN 0.405 nan 8.360 nan 0.000 0.453 148 Y N 1.394 121.471 120.300 -0.372 0.000 2.109 148 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 148 Y C 1.970 177.631 175.900 -0.400 0.000 1.131 148 Y CA 1.427 58.997 58.100 -0.884 0.000 1.121 148 Y CB -0.468 37.464 38.460 -0.880 0.000 0.987 148 Y HN -0.075 nan 8.280 nan 0.000 0.495 149 L N -0.620 120.410 121.223 -0.322 0.000 2.043 149 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 149 L C 2.811 179.531 176.870 -0.250 0.000 1.075 149 L CA 1.860 56.505 54.840 -0.324 0.000 0.752 149 L CB -1.035 40.959 42.059 -0.109 0.000 0.891 149 L HN 0.290 nan 8.230 nan 0.000 0.432 150 S N -0.469 115.143 115.700 -0.147 0.000 2.368 150 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 150 S C 2.103 176.647 174.600 -0.093 0.000 1.030 150 S CA 1.229 59.377 58.200 -0.088 0.000 0.999 150 S CB -0.078 63.106 63.200 -0.026 0.000 0.844 150 S HN 0.446 nan 8.310 nan 0.000 0.459 151 A N 1.235 123.991 122.820 -0.106 0.000 1.930 151 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 151 A C 2.219 179.734 177.584 -0.115 0.000 1.175 151 A CA 1.412 53.419 52.037 -0.050 0.000 0.627 151 A CB -0.577 18.462 19.000 0.066 0.000 0.815 151 A HN 0.578 nan 8.150 nan 0.000 0.443 152 R N 0.128 120.466 120.500 -0.270 0.000 2.073 152 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 152 R C 2.430 178.630 176.300 -0.168 0.000 1.120 152 R CA 1.590 57.528 56.100 -0.270 0.000 0.967 152 R CB -0.199 29.787 30.300 -0.523 0.000 0.862 152 R HN 0.653 nan 8.270 nan 0.000 0.436 153 S N -0.911 114.691 115.700 -0.164 0.000 2.481 153 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 153 S C 1.563 176.124 174.600 -0.065 0.000 0.996 153 S CA 1.304 59.442 58.200 -0.104 0.000 0.942 153 S CB -0.014 63.130 63.200 -0.094 0.000 0.768 153 S HN 0.284 nan 8.310 nan 0.000 0.520 154 T N 1.811 116.331 114.554 -0.057 0.000 2.851 154 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 154 T C 1.854 176.539 174.700 -0.025 0.000 1.043 154 T CA 0.993 63.074 62.100 -0.032 0.000 1.140 154 T CB -0.514 68.343 68.868 -0.019 0.000 0.872 154 T HN 0.274 nan 8.240 nan 0.000 0.446 155 V N 1.749 121.646 119.914 -0.028 0.000 2.427 155 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 155 V C 2.524 178.611 176.094 -0.013 0.000 1.051 155 V CA 1.613 63.905 62.300 -0.013 0.000 1.048 155 V CB -0.576 31.244 31.823 -0.005 0.000 0.666 155 V HN 0.530 nan 8.190 nan 0.000 0.456 156 E N -0.231 119.953 120.200 -0.027 0.000 2.051 156 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 156 E C 1.984 178.573 176.600 -0.018 0.000 0.991 156 E CA 1.513 57.899 56.400 -0.023 0.000 0.799 156 E CB -0.204 29.473 29.700 -0.039 0.000 0.748 156 E HN 0.550 nan 8.360 nan 0.000 0.449 157 D N 0.699 121.087 120.400 -0.021 0.000 2.116 157 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 157 D C 1.737 178.031 176.300 -0.010 0.000 0.998 157 D CA 1.216 55.207 54.000 -0.016 0.000 0.836 157 D CB -0.044 40.746 40.800 -0.017 0.000 0.951 157 D HN 0.072 nan 8.370 nan 0.000 0.449 158 K N -0.100 120.295 120.400 -0.007 0.000 2.097 158 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 158 K C 2.179 178.779 176.600 -0.000 0.000 1.049 158 K CA 0.545 56.831 56.287 -0.003 0.000 0.933 158 K CB -0.088 32.411 32.500 -0.000 0.000 0.717 158 K HN 0.198 nan 8.250 nan 0.000 0.442 159 L N 0.673 121.896 121.223 0.001 0.000 2.395 159 L HA -0.067 4.273 4.340 -0.000 0.000 0.218 159 L C 1.728 178.598 176.870 0.001 0.000 1.130 159 L CA 0.566 55.409 54.840 0.005 0.000 0.826 159 L CB -0.091 41.975 42.059 0.012 0.000 0.941 159 L HN 0.147 nan 8.230 nan 0.000 0.451 160 L N -1.878 119.342 121.223 -0.004 0.000 3.277 160 L HA 0.603 4.942 4.340 -0.000 0.000 0.178 160 L C 0.829 177.695 176.870 -0.006 0.000 1.384 160 L CA 0.237 55.073 54.840 -0.006 0.000 1.254 160 L CB -0.512 41.541 42.059 -0.010 0.000 1.593 160 L HN 0.121 nan 8.230 nan 0.000 0.748 173 G N 0.692 109.491 108.800 -0.001 0.000 2.522 173 G HA2 0.496 4.456 3.960 -0.000 0.000 0.223 173 G HA3 0.496 4.456 3.960 -0.000 0.000 0.223 173 G C 0.425 175.326 174.900 0.002 0.000 1.565 173 G CA 0.646 45.746 45.100 0.000 0.000 1.053 173 G HN 1.447 nan 8.290 nan 0.000 0.547 174 S N -1.684 114.019 115.700 0.004 0.000 2.513 174 S HA 0.401 4.870 4.470 -0.000 0.000 0.299 174 S C 0.186 174.790 174.600 0.007 0.000 1.087 174 S CA -0.595 57.608 58.200 0.005 0.000 1.012 174 S CB 1.820 65.023 63.200 0.005 0.000 1.044 174 S HN 0.380 nan 8.310 nan 0.000 0.485 175 Q N 1.947 121.750 119.800 0.006 0.000 2.246 175 Q HA 0.161 4.501 4.340 -0.000 0.000 0.202 175 Q C 0.230 176.234 176.000 0.008 0.000 0.883 175 Q CA 0.001 55.808 55.803 0.007 0.000 0.952 175 Q CB 0.560 29.301 28.738 0.005 0.000 1.078 175 Q HN 0.592 nan 8.270 nan 0.000 0.493 176 S N 3.011 118.716 115.700 0.008 0.000 2.465 176 S HA 0.126 4.596 4.470 -0.000 0.000 0.280 176 S C -1.256 173.350 174.600 0.011 0.000 1.232 176 S CA -1.208 56.998 58.200 0.008 0.000 1.066 176 S CB 0.806 64.011 63.200 0.008 0.000 0.929 176 S HN 0.066 nan 8.310 nan 0.000 0.494 177 P HA -0.021 nan 4.420 nan 0.000 0.219 177 P C 1.231 178.537 177.300 0.011 0.000 1.150 177 P CA 0.811 63.918 63.100 0.012 0.000 0.814 177 P CB 0.016 31.722 31.700 0.009 0.000 0.787 178 S N 0.232 115.937 115.700 0.007 0.000 2.387 178 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 178 S C 1.878 176.481 174.600 0.006 0.000 1.026 178 S CA 0.603 58.805 58.200 0.004 0.000 0.972 178 S CB -1.100 62.101 63.200 0.002 0.000 0.814 178 S HN 0.062 nan 8.310 nan 0.000 0.477 179 L N 1.594 122.823 121.223 0.010 0.000 2.127 179 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 179 L C 1.946 178.829 176.870 0.022 0.000 1.089 179 L CA 1.326 56.174 54.840 0.014 0.000 0.757 179 L CB -0.584 41.483 42.059 0.013 0.000 0.899 179 L HN 0.239 nan 8.230 nan 0.000 0.434 180 L N -1.072 120.168 121.223 0.028 0.000 2.056 180 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 180 L C 2.248 179.141 176.870 0.039 0.000 1.078 180 L CA 1.690 56.560 54.840 0.051 0.000 0.749 180 L CB -0.517 41.577 42.059 0.057 0.000 0.901 180 L HN 0.273 nan 8.230 nan 0.000 0.433 181 L N -0.787 120.439 121.223 0.004 0.000 2.141 181 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 181 L C 2.494 179.326 176.870 -0.063 0.000 1.094 181 L CA 1.374 56.189 54.840 -0.043 0.000 0.763 181 L CB -0.499 41.541 42.059 -0.032 0.000 0.908 181 L HN 0.420 nan 8.230 nan 0.000 0.437 182 E N 0.591 120.777 120.200 -0.023 0.000 2.077 182 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 182 E C 2.224 178.821 176.600 -0.005 0.000 0.989 182 E CA 1.059 57.453 56.400 -0.010 0.000 0.800 182 E CB -0.016 29.690 29.700 0.009 0.000 0.746 182 E HN 0.278 nan 8.360 nan 0.000 0.452 183 L N 1.665 122.895 121.223 0.012 0.000 1.997 183 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 183 L C 2.569 179.428 176.870 -0.018 0.000 1.074 183 L CA 2.457 57.329 54.840 0.052 0.000 0.763 183 L CB -0.600 41.544 42.059 0.142 0.000 0.890 183 L HN 0.077 nan 8.230 nan 0.000 0.434 184 R N -1.168 119.162 120.500 -0.283 0.000 2.091 184 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 184 R C 2.370 178.489 176.300 -0.301 0.000 1.136 184 R CA 1.772 57.414 56.100 -0.763 0.000 0.959 184 R CB -0.403 29.268 30.300 -1.047 0.000 0.856 184 R HN 0.456 nan 8.270 nan 0.000 0.437 185 Q N 0.597 120.306 119.800 -0.152 0.000 2.167 185 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 185 Q C 1.897 177.934 176.000 0.062 0.000 0.970 185 Q CA 1.672 57.448 55.803 -0.046 0.000 0.855 185 Q CB -0.109 28.613 28.738 -0.026 0.000 0.911 185 Q HN 0.520 nan 8.270 nan 0.000 0.438 186 I N 0.472 121.107 120.570 0.110 0.000 2.286 186 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 186 I C 1.367 177.729 176.117 0.409 0.000 1.115 186 I CA 1.292 62.760 61.300 0.279 0.000 1.392 186 I CB -0.275 37.846 38.000 0.203 0.000 1.065 186 I HN 0.197 nan 8.210 nan 0.000 0.418 187 D N 1.054 121.622 120.400 0.279 0.000 2.097 187 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 187 D C 2.277 178.698 176.300 0.203 0.000 0.984 187 D CA 1.560 55.737 54.000 0.295 0.000 0.826 187 D CB -0.259 40.688 40.800 0.245 0.000 0.973 187 D HN 0.324 nan 8.370 nan 0.000 0.460 188 A N 1.287 124.173 122.820 0.110 0.000 1.858 188 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 188 A C 1.884 179.606 177.584 0.231 0.000 1.190 188 A CA 1.888 53.997 52.037 0.119 0.000 0.617 188 A CB -0.577 18.413 19.000 -0.017 0.000 0.827 188 A HN 0.020 nan 8.150 nan 0.000 0.443 189 D N -0.920 119.572 120.400 0.154 0.000 2.117 189 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 189 D C 1.545 177.835 176.300 -0.016 0.000 0.987 189 D CA 1.103 55.133 54.000 0.050 0.000 0.829 189 D CB -0.455 40.341 40.800 -0.006 0.000 0.961 189 D HN 0.457 nan 8.370 nan 0.000 0.460 190 F N 0.096 120.068 119.950 0.038 0.000 2.333 190 F HA -0.117 4.410 4.527 -0.001 0.000 0.300 190 F C 2.297 178.041 175.800 -0.093 0.000 1.083 190 F CA 0.630 58.614 58.000 -0.026 0.000 1.395 190 F CB -0.055 38.924 39.000 -0.035 0.000 1.056 190 F HN -0.062 nan 8.300 nan 0.000 0.529 191 M N -1.115 118.548 119.600 0.104 0.000 2.193 191 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 191 M C 2.296 178.551 176.300 -0.075 0.000 1.071 191 M CA 1.080 56.397 55.300 0.029 0.000 1.140 191 M CB -1.286 31.383 32.600 0.114 0.000 1.369 191 M HN 0.214 nan 8.290 nan 0.000 0.423 192 L N 0.979 122.132 121.223 -0.116 0.000 1.989 192 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 192 L C 2.245 178.988 176.870 -0.212 0.000 1.071 192 L CA 2.005 56.686 54.840 -0.266 0.000 0.749 192 L CB -0.693 41.210 42.059 -0.259 0.000 0.890 192 L HN 0.204 nan 8.230 nan 0.000 0.431 193 K N -1.043 119.234 120.400 -0.205 0.000 2.074 193 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 193 K C 1.921 178.374 176.600 -0.244 0.000 1.048 193 K CA 1.794 57.941 56.287 -0.233 0.000 0.926 193 K CB -0.440 31.863 32.500 -0.328 0.000 0.713 193 K HN 0.314 nan 8.250 nan 0.000 0.444 194 V N 1.802 121.564 119.914 -0.254 0.000 2.358 194 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 194 V C 1.988 177.910 176.094 -0.287 0.000 1.047 194 V CA 1.723 63.800 62.300 -0.371 0.000 1.035 194 V CB -0.466 31.161 31.823 -0.326 0.000 0.658 194 V HN 0.351 nan 8.190 nan 0.000 0.452 195 E N 0.304 120.384 120.200 -0.200 0.000 2.058 195 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 195 E C 2.263 178.784 176.600 -0.132 0.000 0.997 195 E CA 1.458 57.766 56.400 -0.152 0.000 0.801 195 E CB -0.282 29.324 29.700 -0.156 0.000 0.746 195 E HN 0.493 nan 8.360 nan 0.000 0.450 196 L N 0.729 121.865 121.223 -0.144 0.000 1.994 196 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 196 L C 2.714 179.545 176.870 -0.065 0.000 1.071 196 L CA 1.162 55.939 54.840 -0.106 0.000 0.745 196 L CB -0.651 41.334 42.059 -0.123 0.000 0.892 196 L HN 0.154 nan 8.230 nan 0.000 0.431 197 A N 0.302 123.057 122.820 -0.108 0.000 1.940 197 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 197 A C 2.429 180.021 177.584 0.013 0.000 1.176 197 A CA 2.383 54.395 52.037 -0.042 0.000 0.631 197 A CB -1.008 17.903 19.000 -0.148 0.000 0.814 197 A HN 0.581 nan 8.150 nan 0.000 0.446 198 T N -3.002 111.516 114.554 -0.060 0.000 2.777 198 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 198 T C 1.831 176.539 174.700 0.013 0.000 1.040 198 T CA 1.985 64.096 62.100 0.018 0.000 1.141 198 T CB -1.124 67.737 68.868 -0.011 0.000 0.868 198 T HN 0.352 nan 8.240 nan 0.000 0.444 199 T N 1.062 115.618 114.554 0.002 0.000 2.652 199 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 199 T C 1.820 176.552 174.700 0.054 0.000 1.039 199 T CA 1.880 63.989 62.100 0.015 0.000 1.153 199 T CB -0.683 68.189 68.868 0.006 0.000 0.863 199 T HN 0.625 nan 8.240 nan 0.000 0.428 200 H N 0.928 119.978 119.070 -0.034 0.000 2.387 200 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 200 H C 1.996 177.310 175.328 -0.025 0.000 1.090 200 H CA 1.016 57.048 56.048 -0.027 0.000 1.332 200 H CB -0.628 29.118 29.762 -0.027 0.000 1.386 200 H HN 0.191 nan 8.280 nan 0.000 0.516 201 L N -0.187 120.982 121.223 -0.089 0.000 2.093 201 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 201 L C 2.203 178.971 176.870 -0.169 0.000 1.085 201 L CA 1.705 56.447 54.840 -0.164 0.000 0.755 201 L CB -0.886 41.141 42.059 -0.053 0.000 0.904 201 L HN 0.190 nan 8.230 nan 0.000 0.435 202 S N -0.985 114.655 115.700 -0.099 0.000 2.355 202 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 202 S C 1.778 176.329 174.600 -0.081 0.000 1.031 202 S CA 1.659 59.806 58.200 -0.088 0.000 0.993 202 S CB -0.568 62.606 63.200 -0.044 0.000 0.859 202 S HN 0.587 nan 8.310 nan 0.000 0.453 203 T N 2.860 117.378 114.554 -0.060 0.000 2.635 203 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 203 T C 1.872 176.528 174.700 -0.074 0.000 1.040 203 T CA 1.275 63.352 62.100 -0.039 0.000 1.156 203 T CB -0.331 68.541 68.868 0.006 0.000 0.863 203 T HN 0.197 nan 8.240 nan 0.000 0.430 204 M N 0.738 120.243 119.600 -0.157 0.000 2.149 204 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 204 M C 2.475 178.702 176.300 -0.122 0.000 1.064 204 M CA 1.123 56.330 55.300 -0.155 0.000 1.102 204 M CB -1.150 31.300 32.600 -0.250 0.000 1.369 204 M HN 0.151 nan 8.290 nan 0.000 0.408 205 V N -0.115 119.689 119.914 -0.182 0.000 2.427 205 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 205 V C 2.416 178.495 176.094 -0.025 0.000 1.051 205 V CA 1.562 63.736 62.300 -0.210 0.000 1.048 205 V CB -0.617 30.986 31.823 -0.368 0.000 0.666 205 V HN 0.451 nan 8.190 nan 0.000 0.456 206 R N 0.036 120.526 120.500 -0.017 0.000 2.073 206 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 206 R C 2.497 178.835 176.300 0.063 0.000 1.120 206 R CA 1.310 57.432 56.100 0.036 0.000 0.967 206 R CB -0.621 29.691 30.300 0.020 0.000 0.862 206 R HN 0.513 nan 8.270 nan 0.000 0.436 207 A N 0.935 123.780 122.820 0.042 0.000 1.892 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 207 A C 2.365 180.009 177.584 0.100 0.000 1.188 207 A CA 1.791 53.863 52.037 0.059 0.000 0.631 207 A CB -0.728 18.294 19.000 0.036 0.000 0.822 207 A HN 0.130 nan 8.150 nan 0.000 0.447 208 V N -0.045 119.942 119.914 0.122 0.000 2.427 208 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 208 V C 2.406 178.642 176.094 0.236 0.000 1.051 208 V CA 1.929 64.347 62.300 0.197 0.000 1.048 208 V CB -0.703 31.291 31.823 0.285 0.000 0.666 208 V HN 0.570 nan 8.190 nan 0.000 0.456 209 I N 0.682 121.388 120.570 0.227 0.000 2.208 209 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 209 I C 2.402 178.646 176.117 0.212 0.000 1.097 209 I CA 2.259 63.687 61.300 0.212 0.000 1.363 209 I CB -0.451 37.653 38.000 0.173 0.000 1.051 209 I HN 0.416 nan 8.210 nan 0.000 0.413 210 N N 0.808 119.608 118.700 0.166 0.000 2.135 210 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 210 N C 1.875 177.478 175.510 0.155 0.000 1.027 210 N CA 1.494 54.632 53.050 0.146 0.000 0.849 210 N CB -0.148 38.401 38.487 0.103 0.000 1.002 210 N HN 0.286 nan 8.380 nan 0.000 0.425 211 A N -0.432 122.480 122.820 0.152 0.000 1.927 211 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 211 A C 2.221 179.914 177.584 0.183 0.000 1.185 211 A CA 1.703 53.826 52.037 0.143 0.000 0.639 211 A CB -1.340 17.743 19.000 0.140 0.000 0.820 211 A HN 0.640 nan 8.150 nan 0.000 0.451 212 Y N 0.076 120.448 120.300 0.121 0.000 2.153 212 Y HA -0.045 4.504 4.550 -0.000 0.000 0.289 212 Y C 2.043 178.073 175.900 0.217 0.000 1.127 212 Y CA 1.749 59.937 58.100 0.146 0.000 1.131 212 Y CB -0.211 38.315 38.460 0.111 0.000 0.995 212 Y HN 0.193 nan 8.280 nan 0.000 0.505 213 L N -0.230 121.216 121.223 0.373 0.000 2.131 213 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 213 L C 2.206 179.246 176.870 0.282 0.000 1.092 213 L CA 1.102 56.148 54.840 0.342 0.000 0.759 213 L CB -0.517 41.720 42.059 0.297 0.000 0.903 213 L HN 0.331 nan 8.230 nan 0.000 0.435 214 L N -0.719 120.601 121.223 0.162 0.000 2.313 214 L HA -0.081 4.258 4.340 -0.000 0.000 0.214 214 L C 1.564 178.426 176.870 -0.013 0.000 1.119 214 L CA 0.749 55.636 54.840 0.078 0.000 0.809 214 L CB -0.263 41.829 42.059 0.054 0.000 0.933 214 L HN 0.365 nan 8.230 nan 0.000 0.449 215 N N -0.811 117.869 118.700 -0.033 0.000 2.171 215 N HA -0.024 4.716 4.740 -0.000 0.000 0.212 215 N C 1.511 176.885 175.510 -0.226 0.000 1.184 215 N CA 0.001 52.975 53.050 -0.126 0.000 0.888 215 N CB 0.403 38.851 38.487 -0.064 0.000 1.038 215 N HN 0.504 nan 8.380 nan 0.000 0.517 216 W N 1.808 122.890 121.300 -0.363 0.000 2.374 216 W HA 0.009 4.668 4.660 -0.000 0.000 0.288 216 W C 1.222 177.580 176.519 -0.268 0.000 1.218 216 W CA 0.335 57.380 57.345 -0.500 0.000 1.245 216 W CB -0.631 28.413 29.460 -0.692 0.000 1.126 216 W HN -0.101 nan 8.180 nan 0.000 0.545 217 K N 1.050 120.745 120.400 -1.175 0.000 2.032 217 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 217 K C 2.261 178.571 176.600 -0.484 0.000 1.048 217 K CA 2.079 57.695 56.287 -1.118 0.000 0.927 217 K CB -0.192 31.641 32.500 -1.112 0.000 0.712 217 K HN 0.005 nan 8.250 nan 0.000 0.441 218 K N 0.441 120.626 120.400 -0.359 0.000 2.366 218 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 218 K C 1.905 178.414 176.600 -0.151 0.000 1.044 218 K CA 0.411 56.566 56.287 -0.220 0.000 0.973 218 K CB 0.138 32.527 32.500 -0.185 0.000 0.767 218 K HN 0.137 nan 8.250 nan 0.000 0.475 219 L N 0.787 121.931 121.223 -0.132 0.000 2.083 219 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 219 L C 2.040 178.897 176.870 -0.022 0.000 1.083 219 L CA 0.778 55.582 54.840 -0.061 0.000 0.752 219 L CB -0.313 41.726 42.059 -0.033 0.000 0.899 219 L HN 0.146 nan 8.230 nan 0.000 0.433 220 I N -1.389 119.176 120.570 -0.008 0.000 2.429 220 I HA -0.042 4.127 4.170 -0.000 0.000 0.247 220 I C 0.899 177.009 176.117 -0.012 0.000 1.099 220 I CA 0.907 62.225 61.300 0.032 0.000 1.422 220 I CB -0.602 37.462 38.000 0.106 0.000 1.112 220 I HN 0.218 nan 8.210 nan 0.000 0.430 221 Q N 1.988 121.750 119.800 -0.064 0.000 2.508 221 Q HA 0.281 4.621 4.340 -0.000 0.000 0.247 221 Q C -1.897 174.031 176.000 -0.119 0.000 1.047 221 Q CA -1.724 54.030 55.803 -0.082 0.000 0.783 221 Q CB 1.431 30.110 28.738 -0.097 0.000 1.172 221 Q HN 0.222 nan 8.270 nan 0.000 0.515 222 P HA 0.075 nan 4.420 nan 0.000 0.249 222 P C -0.195 177.025 177.300 -0.133 0.000 1.229 222 P CA 0.330 63.360 63.100 -0.117 0.000 0.788 222 P CB 0.792 32.432 31.700 -0.100 0.000 1.072 223 R N -1.088 119.309 120.500 -0.172 0.000 2.673 223 R HA 0.539 4.879 4.340 -0.000 0.000 0.281 223 R C -0.655 175.434 176.300 -0.352 0.000 0.991 223 R CA -0.424 55.528 56.100 -0.246 0.000 0.896 223 R CB 1.839 31.990 30.300 -0.249 0.000 1.201 223 R HN -0.202 nan 8.270 nan 0.000 0.457 224 T N 2.108 116.472 114.554 -0.317 0.000 2.829 224 T HA 0.268 4.618 4.350 -0.000 0.000 0.282 224 T C -0.336 174.163 174.700 -0.334 0.000 0.990 224 T CA -0.667 61.225 62.100 -0.347 0.000 1.028 224 T CB 0.719 69.488 68.868 -0.166 0.000 0.951 224 T HN 0.400 nan 8.240 nan 0.000 0.460 225 H N 3.954 123.013 119.070 -0.019 0.000 2.820 225 H HA 0.230 4.786 4.556 -0.000 0.000 0.248 225 H C 0.186 175.514 175.328 -0.000 0.000 1.714 225 H CA -0.477 55.564 56.048 -0.012 0.000 1.334 225 H CB -0.451 29.302 29.762 -0.016 0.000 1.693 225 H HN 0.444 nan 8.280 nan 0.000 0.548 226 L N 0.232 121.493 121.223 0.064 0.000 2.325 226 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 226 L C 0.134 177.068 176.870 0.106 0.000 1.089 226 L CA -0.631 54.247 54.840 0.065 0.000 0.836 226 L CB 0.567 42.647 42.059 0.035 0.000 1.184 226 L HN 0.154 nan 8.230 nan 0.000 0.444 227 D N 1.726 122.191 120.400 0.108 0.000 2.463 227 D HA 0.064 4.704 4.640 -0.000 0.000 0.224 227 D C 1.030 177.436 176.300 0.177 0.000 1.174 227 D CA -0.335 53.757 54.000 0.152 0.000 0.829 227 D CB 0.458 41.311 40.800 0.087 0.000 0.993 227 D HN 0.367 nan 8.370 nan 0.000 0.497 228 V N 0.012 119.996 119.914 0.116 0.000 3.380 228 V HA -0.017 4.103 4.120 -0.000 0.000 0.268 228 V C 1.933 178.035 176.094 0.014 0.000 1.168 228 V CA 0.772 63.106 62.300 0.057 0.000 1.156 228 V CB -0.608 31.230 31.823 0.026 0.000 0.785 228 V HN 0.362 nan 8.190 nan 0.000 0.487 229 L N -1.657 119.554 121.223 -0.020 0.000 2.477 229 L HA 0.224 4.564 4.340 -0.000 0.000 0.220 229 L C 0.393 177.042 176.870 -0.369 0.000 1.106 229 L CA 0.464 55.148 54.840 -0.260 0.000 0.851 229 L CB -0.073 41.697 42.059 -0.482 0.000 0.994 229 L HN 0.309 nan 8.230 nan 0.000 0.462 230 Y N -0.692 119.609 120.300 0.001 0.000 2.468 230 Y HA 0.678 5.228 4.550 -0.000 0.000 0.342 230 Y C 0.257 176.157 175.900 0.000 0.000 1.021 230 Y CA -0.842 57.258 58.100 0.001 0.000 1.079 230 Y CB 1.646 40.107 38.460 0.002 0.000 1.226 230 Y HN -0.149 nan 8.280 nan 0.000 0.460 231 R N 0.000 120.591 120.500 0.152 0.000 2.786 231 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 231 R CA 0.000 56.151 56.100 0.086 0.000 0.921 231 R CB 0.000 30.328 30.300 0.046 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535