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 1cux_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATYIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.303 176.300 0.004 0.000 0.893 17 R CA 0.000 56.100 56.100 0.000 0.000 0.921 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 18 T N -1.916 112.641 114.554 0.006 0.000 3.118 18 T HA 0.041 nan 4.350 nan 0.000 0.260 18 T C -0.831 173.884 174.700 0.025 0.000 1.139 18 T CA 1.104 63.214 62.100 0.017 0.000 1.085 18 T CB 0.229 69.107 68.868 0.016 0.000 0.934 18 T HN 0.019 8.260 8.240 0.003 0.000 0.518 19 T N 3.353 117.917 114.554 0.016 0.000 2.840 19 T HA 0.168 nan 4.350 nan 0.000 0.287 19 T C -1.258 173.447 174.700 0.008 0.000 0.991 19 T CA -0.101 62.007 62.100 0.013 0.000 0.964 19 T CB 1.244 70.113 68.868 0.001 0.000 0.954 19 T HN -0.394 7.801 8.240 0.009 0.050 0.438 20 R N 4.839 125.346 120.500 0.012 0.000 2.538 20 R HA 0.245 nan 4.340 nan 0.000 0.292 20 R C -1.845 174.443 176.300 -0.020 0.000 1.008 20 R CA -1.346 54.755 56.100 0.003 0.000 0.896 20 R CB 3.079 33.401 30.300 0.036 0.000 1.187 20 R HN 0.221 8.502 8.270 0.019 0.000 0.440 21 D N 5.150 125.514 120.400 -0.059 0.000 2.945 21 D HA 0.234 nan 4.640 nan 0.000 0.366 21 D C -0.212 175.983 176.300 -0.176 0.000 1.352 21 D CA -0.112 53.831 54.000 -0.096 0.000 0.810 21 D CB 1.391 42.138 40.800 -0.088 0.000 1.170 21 D HN 0.464 8.795 8.370 -0.065 0.000 0.461 22 D N 1.927 122.213 120.400 -0.190 0.000 2.149 22 D HA -0.263 nan 4.640 nan 0.000 0.198 22 D C 1.838 177.701 176.300 -0.728 0.000 0.990 22 D CA 3.768 57.516 54.000 -0.420 0.000 0.839 22 D CB -0.220 40.418 40.800 -0.269 0.000 0.948 22 D HN 0.079 8.389 8.370 -0.099 0.000 0.460 23 L N -1.196 119.817 121.223 -0.350 0.000 2.027 23 L HA -0.252 nan 4.340 nan 0.000 0.206 23 L C 1.292 177.993 176.870 -0.282 0.000 1.074 23 L CA 3.353 58.048 54.840 -0.241 0.000 0.745 23 L CB -0.198 41.862 42.059 0.002 0.000 0.898 23 L HN -0.324 7.785 8.230 -0.175 0.016 0.433 24 I N -2.412 118.033 120.570 -0.210 0.000 2.286 24 I HA -0.512 nan 4.170 nan 0.000 0.248 24 I C 1.884 177.883 176.117 -0.196 0.000 1.115 24 I CA 3.449 64.653 61.300 -0.159 0.000 1.392 24 I CB -0.339 37.592 38.000 -0.116 0.000 1.065 24 I HN -0.433 7.666 8.210 -0.185 0.000 0.418 25 N N -1.254 117.284 118.700 -0.269 0.000 2.376 25 N HA -0.061 nan 4.740 nan 0.000 0.177 25 N C 0.928 176.238 175.510 -0.333 0.000 1.024 25 N CA 0.813 53.711 53.050 -0.253 0.000 0.893 25 N CB 0.082 38.430 38.487 -0.231 0.000 0.980 25 N HN -0.142 8.059 8.380 -0.298 0.000 0.439 26 G N -0.025 108.395 108.800 -0.633 0.000 2.484 26 G HA2 -0.145 nan 3.960 nan 0.000 0.235 26 G HA3 -0.145 nan 3.960 nan 0.000 0.235 26 G C -1.653 173.136 174.900 -0.184 0.000 1.282 26 G CA -0.057 44.569 45.100 -0.791 0.000 0.857 26 G HN -0.342 7.277 8.290 -0.755 0.218 0.571 27 N N 1.974 120.727 118.700 0.088 0.000 2.422 27 N HA 0.040 nan 4.740 nan 0.000 0.264 27 N C 0.610 176.296 175.510 0.294 0.000 1.063 27 N CA 0.481 53.628 53.050 0.163 0.000 0.959 27 N CB 1.218 39.782 38.487 0.129 0.000 1.087 27 N HN 0.215 8.681 8.380 0.143 0.000 0.483 28 S N 6.187 122.011 115.700 0.208 0.000 2.419 28 S HA -0.279 nan 4.470 nan 0.000 0.235 28 S C 1.151 175.829 174.600 0.130 0.000 1.019 28 S CA 2.607 60.920 58.200 0.189 0.000 0.982 28 S CB 0.122 63.396 63.200 0.122 0.000 0.789 28 S HN 0.761 9.156 8.310 0.141 0.000 0.490 29 A N -0.991 121.895 122.820 0.110 0.000 2.067 29 A HA -0.007 nan 4.320 nan 0.000 0.219 29 A C 0.042 177.669 177.584 0.072 0.000 1.158 29 A CA 1.663 53.744 52.037 0.074 0.000 0.661 29 A CB -0.132 18.905 19.000 0.062 0.000 0.801 29 A HN 0.069 8.258 8.150 0.113 0.029 0.452 30 S N -3.007 112.761 115.700 0.113 0.000 2.128 30 S HA 0.177 nan 4.470 nan 0.000 0.157 30 S C -0.736 173.904 174.600 0.068 0.000 1.650 30 S CA -1.057 57.196 58.200 0.090 0.000 1.269 30 S CB 0.227 63.496 63.200 0.114 0.000 1.227 30 S HN -0.542 7.717 8.310 0.170 0.153 0.405 31 c N 2.238 120.794 118.600 -0.073 0.000 2.662 31 c HA -0.028 nan 4.570 nan 0.000 0.420 31 c C 0.822 174.552 174.090 -0.601 0.000 1.314 31 c CA 1.268 57.343 56.329 -0.424 0.000 1.963 31 c CB 0.013 42.362 42.510 -0.268 0.000 2.686 31 c HN 0.096 8.308 8.230 -0.031 0.000 0.609 32 A N 3.925 126.016 122.820 -1.215 0.000 2.313 32 A HA 0.074 nan 4.320 nan 0.000 0.261 32 A C -0.599 176.684 177.584 -0.501 0.000 1.090 32 A CA -0.276 51.258 52.037 -0.837 0.000 0.807 32 A CB 0.827 19.122 19.000 -1.175 0.000 1.055 32 A HN 0.353 7.135 8.150 -2.280 0.000 0.492 33 D N -1.041 119.160 120.400 -0.331 0.000 2.249 33 D HA 0.019 nan 4.640 nan 0.000 0.205 33 D C -0.454 175.683 176.300 -0.271 0.000 0.962 33 D CA 2.296 56.141 54.000 -0.258 0.000 0.860 33 D CB 1.037 41.708 40.800 -0.215 0.000 0.955 33 D HN -0.266 7.927 8.370 -0.294 0.000 0.505 34 V N -1.717 118.012 119.914 -0.309 0.000 2.588 34 V HA 0.636 nan 4.120 nan 0.000 0.304 34 V C -1.814 174.250 176.094 -0.050 0.000 1.042 34 V CA -0.958 61.194 62.300 -0.247 0.000 0.877 34 V CB 2.770 34.253 31.823 -0.567 0.000 0.996 34 V HN -0.464 7.505 8.190 -0.327 0.024 0.425 35 I N 4.329 124.987 120.570 0.146 0.000 2.418 35 I HA 0.671 nan 4.170 nan 0.000 0.287 35 I C -2.146 174.176 176.117 0.341 0.000 1.008 35 I CA -1.288 60.166 61.300 0.256 0.000 1.104 35 I CB 2.733 40.879 38.000 0.243 0.000 1.264 35 I HN 0.470 8.802 8.210 0.204 0.000 0.438 36 F N 8.998 129.044 119.950 0.159 0.000 2.411 36 F HA 0.666 nan 4.527 nan 0.000 0.352 36 F C -2.589 173.284 175.800 0.121 0.000 1.123 36 F CA -2.557 55.540 58.000 0.162 0.000 1.044 36 F CB 2.539 41.642 39.000 0.172 0.000 1.135 36 F HN 0.787 9.340 8.300 0.421 0.000 0.461 37 I N 8.215 128.550 120.570 -0.392 0.000 2.362 37 I HA 0.479 nan 4.170 nan 0.000 0.289 37 I C -2.646 173.094 176.117 -0.629 0.000 0.994 37 I CA -1.092 59.914 61.300 -0.490 0.000 1.158 37 I CB 1.970 39.621 38.000 -0.582 0.000 1.315 37 I HN 0.496 8.598 8.210 -0.179 0.000 0.451 38 Y N 9.097 129.005 120.300 -0.652 0.000 2.442 38 Y HA 0.490 nan 4.550 nan 0.000 0.344 38 Y C -2.970 172.828 175.900 -0.169 0.000 0.976 38 Y CA -2.059 55.767 58.100 -0.457 0.000 1.040 38 Y CB 4.461 42.630 38.460 -0.486 0.000 1.228 38 Y HN 0.541 8.638 8.280 -0.305 0.000 0.451 39 A N 6.015 128.379 122.820 -0.760 0.000 2.303 39 A HA 0.614 nan 4.320 nan 0.000 0.320 39 A C -2.148 175.132 177.584 -0.507 0.000 1.192 39 A CA -1.994 49.775 52.037 -0.448 0.000 0.821 39 A CB 2.351 21.112 19.000 -0.398 0.000 1.188 39 A HN 0.793 8.385 8.150 -0.929 0.000 0.492 40 R N 2.265 122.770 120.500 0.009 0.000 2.652 40 R HA 0.400 nan 4.340 nan 0.000 0.271 40 R C 0.189 176.603 176.300 0.190 0.000 1.129 40 R CA -0.959 55.246 56.100 0.175 0.000 1.200 40 R CB 0.974 31.410 30.300 0.227 0.000 1.146 40 R HN 0.409 8.793 8.270 0.189 0.000 0.581 41 G N -2.243 106.679 108.800 0.203 0.000 2.557 41 G HA2 0.127 nan 3.960 nan 0.000 0.292 41 G HA3 0.127 nan 3.960 nan 0.000 0.292 41 G C -1.223 173.683 174.900 0.010 0.000 1.237 41 G CA -1.980 43.117 45.100 -0.005 0.000 0.978 41 G HN 0.155 9.000 8.290 0.341 -0.351 0.498 42 S N -0.989 114.694 115.700 -0.029 0.000 2.549 42 S HA -0.170 nan 4.470 nan 0.000 0.286 42 S C 0.764 175.357 174.600 -0.010 0.000 1.314 42 S CA 2.198 60.385 58.200 -0.022 0.000 1.062 42 S CB 0.107 63.304 63.200 -0.004 0.000 0.865 42 S HN 0.316 8.579 8.310 -0.079 0.000 0.498 43 T N 2.283 116.811 114.554 -0.043 0.000 7.366 43 T HA -0.336 nan 4.350 nan 0.000 0.298 43 T C 0.059 174.754 174.700 -0.009 0.000 2.046 43 T CA 1.563 63.646 62.100 -0.028 0.000 3.126 43 T CB -1.273 67.595 68.868 -0.001 0.000 2.130 43 T HN 0.522 8.713 8.240 -0.082 0.000 1.215 44 E N 0.593 120.793 120.200 0.000 0.000 2.374 44 E HA 0.107 nan 4.350 nan 0.000 0.260 44 E C 0.210 176.811 176.600 0.002 0.000 1.101 44 E CA -0.426 55.993 56.400 0.033 0.000 0.907 44 E CB 1.471 31.229 29.700 0.097 0.000 1.014 44 E HN -0.558 7.726 8.360 -0.016 0.066 0.427 45 T N -2.788 111.776 114.554 0.017 0.000 2.881 45 T HA 0.176 nan 4.350 nan 0.000 0.278 45 T C 0.254 174.962 174.700 0.013 0.000 0.982 45 T CA -1.344 60.758 62.100 0.004 0.000 0.989 45 T CB 1.124 69.995 68.868 0.005 0.000 1.058 45 T HN 0.097 8.356 8.240 0.031 0.000 0.529 46 G N 1.189 109.990 108.800 0.002 0.000 2.574 46 G HA2 -0.430 nan 3.960 nan 0.000 0.282 46 G HA3 -0.430 nan 3.960 nan 0.000 0.282 46 G C -0.528 174.384 174.900 0.019 0.000 1.257 46 G CA 1.799 46.905 45.100 0.010 0.000 0.956 46 G HN -0.033 8.253 8.290 -0.007 0.000 0.560 47 N N -0.621 118.106 118.700 0.045 0.000 2.159 47 N HA 0.165 nan 4.740 nan 0.000 0.217 47 N C 0.370 175.973 175.510 0.154 0.000 1.223 47 N CA -0.228 52.867 53.050 0.076 0.000 0.896 47 N CB 1.819 40.339 38.487 0.053 0.000 1.064 47 N HN 0.075 8.481 8.380 0.043 0.000 0.518 48 L N -2.360 118.955 121.223 0.153 0.000 2.717 48 L HA 0.232 nan 4.340 nan 0.000 0.239 48 L C 0.045 177.058 176.870 0.237 0.000 1.086 48 L CA 0.087 55.063 54.840 0.227 0.000 0.897 48 L CB 1.145 43.261 42.059 0.095 0.000 1.214 48 L HN -0.024 8.266 8.230 0.100 0.000 0.508 49 G N -1.142 107.748 108.800 0.150 0.000 2.564 49 G HA2 -0.439 nan 3.960 nan 0.000 0.273 49 G HA3 -0.439 nan 3.960 nan 0.000 0.273 49 G C -0.179 174.761 174.900 0.066 0.000 1.242 49 G CA 0.802 45.980 45.100 0.131 0.000 0.951 49 G HN -0.367 7.989 8.290 0.110 0.000 0.564 50 T N -3.218 111.366 114.554 0.050 0.000 2.978 50 T HA -0.020 nan 4.350 nan 0.000 0.262 50 T C 1.014 175.634 174.700 -0.132 0.000 1.063 50 T CA 2.045 64.121 62.100 -0.040 0.000 1.140 50 T CB 0.402 69.237 68.868 -0.054 0.000 0.886 50 T HN -0.239 8.467 8.240 0.107 -0.401 0.470 51 L N -0.369 120.745 121.223 -0.182 0.000 2.357 51 L HA 0.298 nan 4.340 nan 0.000 0.211 51 L C 1.730 178.386 176.870 -0.357 0.000 1.075 51 L CA 0.908 55.543 54.840 -0.341 0.000 0.830 51 L CB -0.002 41.700 42.059 -0.595 0.000 0.996 51 L HN -0.403 7.781 8.230 -0.077 0.000 0.467 52 G N -0.016 108.540 108.800 -0.407 0.000 2.529 52 G HA2 -0.253 nan 3.960 nan 0.000 0.219 52 G HA3 -0.253 nan 3.960 nan 0.000 0.219 52 G C -1.860 172.902 174.900 -0.230 0.000 1.177 52 G CA 3.385 48.140 45.100 -0.574 0.000 0.773 52 G HN -0.252 7.922 8.290 -0.194 0.000 0.573 53 P HA -0.211 nan 4.420 nan 0.000 0.215 53 P C 1.923 179.175 177.300 -0.080 0.000 1.153 53 P CA 3.401 66.459 63.100 -0.070 0.000 0.853 53 P CB -0.273 31.396 31.700 -0.052 0.000 0.788 54 S N -1.257 114.375 115.700 -0.114 0.000 2.368 54 S HA -0.293 nan 4.470 nan 0.000 0.225 54 S C 2.261 176.800 174.600 -0.103 0.000 1.030 54 S CA 3.544 61.680 58.200 -0.106 0.000 0.999 54 S CB -0.339 62.782 63.200 -0.131 0.000 0.844 54 S HN -0.665 7.561 8.310 -0.141 0.000 0.459 55 I N 1.238 121.730 120.570 -0.130 0.000 2.202 55 I HA -0.481 nan 4.170 nan 0.000 0.242 55 I C 1.335 177.372 176.117 -0.134 0.000 1.091 55 I CA 3.669 64.890 61.300 -0.132 0.000 1.368 55 I CB -0.234 37.680 38.000 -0.143 0.000 1.058 55 I HN -0.747 7.361 8.210 -0.169 0.000 0.410 56 A N -0.217 122.558 122.820 -0.074 0.000 1.873 56 A HA -0.443 nan 4.320 nan 0.000 0.218 56 A C 2.184 179.763 177.584 -0.008 0.000 1.193 56 A CA 3.591 55.626 52.037 -0.004 0.000 0.629 56 A CB -0.981 18.055 19.000 0.060 0.000 0.826 56 A HN 0.311 8.420 8.150 -0.068 0.000 0.447 57 S N -1.280 114.407 115.700 -0.022 0.000 2.374 57 S HA -0.414 nan 4.470 nan 0.000 0.227 57 S C 2.472 177.051 174.600 -0.034 0.000 1.037 57 S CA 4.174 62.362 58.200 -0.020 0.000 1.024 57 S CB -0.591 62.592 63.200 -0.028 0.000 0.861 57 S HN -0.050 8.240 8.310 -0.033 0.000 0.456 58 N N 1.735 120.400 118.700 -0.057 0.000 2.270 58 N HA -0.183 nan 4.740 nan 0.000 0.181 58 N C 2.345 177.795 175.510 -0.101 0.000 1.016 58 N CA 2.839 55.843 53.050 -0.077 0.000 0.870 58 N CB -0.040 38.400 38.487 -0.077 0.000 0.979 58 N HN -0.788 7.546 8.380 -0.063 0.009 0.431 59 L N 0.148 121.327 121.223 -0.074 0.000 2.056 59 L HA -0.397 nan 4.340 nan 0.000 0.207 59 L C 1.687 178.579 176.870 0.037 0.000 1.078 59 L CA 3.729 58.559 54.840 -0.017 0.000 0.749 59 L CB -0.357 41.734 42.059 0.054 0.000 0.901 59 L HN 0.068 8.168 8.230 -0.073 0.086 0.433 60 E N -0.665 119.566 120.200 0.051 0.000 2.110 60 E HA -0.420 nan 4.350 nan 0.000 0.193 60 E C 3.002 179.607 176.600 0.009 0.000 0.988 60 E CA 3.327 59.770 56.400 0.072 0.000 0.804 60 E CB -0.409 29.330 29.700 0.064 0.000 0.745 60 E HN 0.201 8.581 8.360 0.032 0.000 0.458 61 S N 0.339 116.011 115.700 -0.047 0.000 2.382 61 S HA -0.290 nan 4.470 nan 0.000 0.228 61 S C 1.513 176.031 174.600 -0.136 0.000 1.027 61 S CA 2.613 60.770 58.200 -0.072 0.000 0.991 61 S CB -0.082 63.071 63.200 -0.077 0.000 0.823 61 S HN -0.349 7.851 8.310 -0.048 0.081 0.469 62 A N 0.350 123.008 122.820 -0.270 0.000 1.897 62 A HA -0.108 nan 4.320 nan 0.000 0.215 62 A C 1.470 178.756 177.584 -0.496 0.000 1.181 62 A CA 2.722 54.462 52.037 -0.496 0.000 0.620 62 A CB 0.243 18.730 19.000 -0.855 0.000 0.821 62 A HN -0.512 7.397 8.150 -0.263 0.083 0.443 63 F N -5.417 114.526 119.950 -0.011 0.000 2.704 63 F HA 0.045 nan 4.527 nan 0.000 0.304 63 F C -0.068 175.732 175.800 -0.000 0.000 1.094 63 F CA -0.766 57.229 58.000 -0.009 0.000 1.275 63 F CB 1.157 40.151 39.000 -0.009 0.000 1.073 63 F HN -0.191 7.955 8.300 -0.256 0.000 0.586 64 G N -0.706 108.173 108.800 0.133 0.000 2.721 64 G HA2 -0.316 nan 3.960 nan 0.000 0.686 64 G HA3 -0.316 nan 3.960 nan 0.000 0.686 64 G C 0.871 175.845 174.900 0.124 0.000 1.236 64 G CA -0.559 44.600 45.100 0.099 0.000 0.786 64 G HN -0.426 7.812 8.290 0.070 0.093 0.616 65 K N 2.233 122.693 120.400 0.100 0.000 2.044 65 K HA -0.393 nan 4.320 nan 0.000 0.210 65 K C 1.788 178.480 176.600 0.155 0.000 1.049 65 K CA 2.695 59.054 56.287 0.119 0.000 0.927 65 K CB -0.253 32.302 32.500 0.092 0.000 0.713 65 K HN 0.556 8.852 8.250 0.076 0.000 0.443 66 D N -3.327 117.149 120.400 0.127 0.000 2.347 66 D HA -0.040 nan 4.640 nan 0.000 0.215 66 D C 0.594 176.937 176.300 0.072 0.000 0.976 66 D CA 1.613 55.693 54.000 0.133 0.000 0.884 66 D CB -0.474 40.385 40.800 0.097 0.000 0.915 66 D HN 0.107 8.538 8.370 0.102 0.000 0.526 67 G N -2.671 106.174 108.800 0.076 0.000 2.623 67 G HA2 -0.005 nan 3.960 nan 0.000 0.214 67 G HA3 -0.005 nan 3.960 nan 0.000 0.214 67 G C -1.986 172.890 174.900 -0.040 0.000 1.138 67 G CA 0.402 45.515 45.100 0.022 0.000 0.794 67 G HN -0.374 7.799 8.290 0.114 0.185 0.535 68 V N -1.830 118.126 119.914 0.069 0.000 2.760 68 V HA 0.618 nan 4.120 nan 0.000 0.309 68 V C -1.971 174.296 176.094 0.288 0.000 1.077 68 V CA -1.939 60.412 62.300 0.086 0.000 0.910 68 V CB 2.481 34.418 31.823 0.191 0.000 1.008 68 V HN -0.825 7.419 8.190 0.146 0.033 0.424 69 W N 7.275 128.628 121.300 0.088 0.000 2.429 69 W HA 0.401 nan 4.660 nan 0.000 0.314 69 W C -1.175 175.423 176.519 0.133 0.000 1.062 69 W CA -3.953 53.444 57.345 0.087 0.000 1.211 69 W CB 1.900 31.394 29.460 0.057 0.000 1.305 69 W HN 0.701 9.015 8.180 0.224 0.000 0.476 70 I N 4.011 124.776 120.570 0.325 0.000 2.336 70 I HA 0.490 nan 4.170 nan 0.000 0.292 70 I C -1.791 174.411 176.117 0.141 0.000 0.991 70 I CA -2.288 59.180 61.300 0.281 0.000 1.227 70 I CB -0.011 38.134 38.000 0.242 0.000 1.366 70 I HN 0.515 9.262 8.210 0.274 -0.373 0.466 71 Q N 7.979 127.827 119.800 0.079 0.000 2.290 71 Q HA 0.518 nan 4.340 nan 0.000 0.269 71 Q C -1.547 174.416 176.000 -0.061 0.000 1.016 71 Q CA -1.910 53.881 55.803 -0.019 0.000 0.754 71 Q CB 3.438 32.140 28.738 -0.061 0.000 1.247 71 Q HN 0.820 9.139 8.270 0.082 0.000 0.451 72 G N 3.570 112.364 108.800 -0.011 0.000 2.476 72 G HA2 0.518 nan 3.960 nan 0.000 0.286 72 G HA3 0.518 nan 3.960 nan 0.000 0.286 72 G C -1.737 173.151 174.900 -0.020 0.000 1.177 72 G CA -1.405 43.712 45.100 0.027 0.000 0.870 72 G HN 0.106 8.395 8.290 -0.002 0.000 0.528 73 V N 1.817 121.729 119.914 -0.003 0.000 2.353 73 V HA 0.138 nan 4.120 nan 0.000 0.264 73 V C -0.595 175.568 176.094 0.115 0.000 1.049 73 V CA 0.259 62.559 62.300 -0.001 0.000 0.896 73 V CB -1.371 30.409 31.823 -0.072 0.000 1.025 73 V HN -0.119 8.086 8.190 0.025 0.000 0.475 74 G N 4.228 113.060 108.800 0.055 0.000 3.434 74 G HA2 0.280 nan 3.960 nan 0.000 0.197 74 G HA3 0.280 nan 3.960 nan 0.000 0.197 74 G C -0.502 174.428 174.900 0.050 0.000 1.559 74 G CA -0.422 44.708 45.100 0.051 0.000 0.852 74 G HN -0.363 7.932 8.290 0.008 0.000 0.682 75 G N 1.477 110.286 108.800 0.015 0.000 2.665 75 G HA2 -0.444 nan 3.960 nan 0.000 0.326 75 G HA3 -0.444 nan 3.960 nan 0.000 0.326 75 G C 0.590 175.505 174.900 0.025 0.000 1.231 75 G CA 1.081 46.188 45.100 0.011 0.000 0.992 75 G HN -0.168 8.123 8.290 0.002 0.000 0.549 76 A N 3.192 126.035 122.820 0.040 0.000 2.168 76 A HA -0.085 nan 4.320 nan 0.000 0.215 76 A C 0.085 177.733 177.584 0.106 0.000 1.152 76 A CA 0.856 52.924 52.037 0.051 0.000 0.716 76 A CB 0.292 19.317 19.000 0.041 0.000 0.794 76 A HN -0.339 8.155 8.150 0.033 -0.324 0.465 77 Y N 0.494 120.775 120.300 -0.031 0.000 2.613 77 Y HA -0.080 nan 4.550 nan 0.000 0.354 77 Y C -0.577 175.308 175.900 -0.025 0.000 1.063 77 Y CA -2.097 55.984 58.100 -0.032 0.000 1.384 77 Y CB -0.328 38.106 38.460 -0.045 0.000 1.199 77 Y HN -0.271 8.069 8.280 0.182 0.048 0.517 78 R N 7.535 127.908 120.500 -0.212 0.000 2.297 78 R HA -0.102 nan 4.340 nan 0.000 0.197 78 R C -0.779 175.260 176.300 -0.435 0.000 0.943 78 R CA -0.347 55.594 56.100 -0.265 0.000 1.038 78 R CB -0.321 29.910 30.300 -0.115 0.000 0.957 78 R HN -0.169 8.084 8.270 -0.030 0.000 0.484 79 A N -1.398 120.947 122.820 -0.792 0.000 2.739 79 A HA -0.245 nan 4.320 nan 0.000 0.296 79 A C -0.780 176.680 177.584 -0.207 0.000 1.488 79 A CA 0.428 52.093 52.037 -0.619 0.000 0.746 79 A CB -1.568 17.058 19.000 -0.623 0.000 1.047 79 A HN 0.126 7.644 8.150 -0.971 0.050 0.477 80 T N 1.093 115.580 114.554 -0.111 0.000 2.779 80 T HA 0.047 nan 4.350 nan 0.000 0.296 80 T C 1.111 175.802 174.700 -0.016 0.000 0.938 80 T CA 0.353 62.423 62.100 -0.050 0.000 1.119 80 T CB 0.441 69.293 68.868 -0.027 0.000 0.891 80 T HN -0.036 8.146 8.240 -0.095 0.000 0.526 81 L N 8.254 129.468 121.223 -0.016 0.000 2.021 81 L HA -0.280 nan 4.340 nan 0.000 0.215 81 L C 1.615 178.485 176.870 0.000 0.000 1.074 81 L CA 3.378 58.216 54.840 -0.004 0.000 0.760 81 L CB -0.451 41.606 42.059 -0.003 0.000 0.889 81 L HN 0.631 8.847 8.230 -0.024 0.000 0.433 82 G N -4.740 104.059 108.800 -0.001 0.000 2.462 82 G HA2 -0.341 nan 3.960 nan 0.000 0.220 82 G HA3 -0.341 nan 3.960 nan 0.000 0.220 82 G C 1.301 176.204 174.900 0.005 0.000 1.121 82 G CA 2.023 47.123 45.100 -0.000 0.000 0.758 82 G HN 0.326 8.613 8.290 -0.004 0.000 0.559 83 D N 1.510 121.919 120.400 0.014 0.000 2.350 83 D HA -0.118 nan 4.640 nan 0.000 0.216 83 D C 2.278 178.591 176.300 0.022 0.000 0.968 83 D CA 2.178 56.193 54.000 0.025 0.000 0.894 83 D CB -0.656 40.174 40.800 0.049 0.000 0.909 83 D HN -0.380 7.863 8.370 0.014 0.135 0.520 84 N N 0.031 118.740 118.700 0.014 0.000 2.289 84 N HA -0.269 nan 4.740 nan 0.000 0.184 84 N C 0.335 175.841 175.510 -0.007 0.000 1.016 84 N CA 2.689 55.741 53.050 0.003 0.000 0.872 84 N CB -0.121 38.360 38.487 -0.010 0.000 0.973 84 N HN -0.256 8.073 8.380 0.012 0.058 0.433 85 A N -2.888 119.929 122.820 -0.006 0.000 2.169 85 A HA 0.006 nan 4.320 nan 0.000 0.212 85 A C 0.288 177.868 177.584 -0.007 0.000 1.153 85 A CA 0.018 52.049 52.037 -0.010 0.000 0.756 85 A CB 0.437 19.432 19.000 -0.009 0.000 0.813 85 A HN -0.643 7.467 8.150 -0.002 0.039 0.471 86 L N -0.888 120.334 121.223 -0.002 0.000 2.464 86 L HA 0.092 nan 4.340 nan 0.000 0.264 86 L C -0.555 176.312 176.870 -0.005 0.000 1.199 86 L CA -1.737 53.103 54.840 -0.001 0.000 0.818 86 L CB -0.823 41.239 42.059 0.006 0.000 1.102 86 L HN -0.627 7.435 8.230 0.002 0.169 0.473 87 P HA -0.311 nan 4.420 nan 0.000 0.219 87 P C 0.808 178.102 177.300 -0.010 0.000 1.161 87 P CA 2.924 66.019 63.100 -0.008 0.000 0.909 87 P CB 0.016 31.713 31.700 -0.006 0.000 0.793 88 R N -6.323 114.173 120.500 -0.006 0.000 2.334 88 R HA 0.011 nan 4.340 nan 0.000 0.220 88 R C 0.403 176.700 176.300 -0.005 0.000 0.917 88 R CA -0.415 55.681 56.100 -0.006 0.000 1.073 88 R CB -0.342 29.955 30.300 -0.004 0.000 1.056 88 R HN 0.092 8.360 8.270 -0.004 0.000 0.506 89 G N -2.237 106.560 108.800 -0.006 0.000 2.157 89 G HA2 -0.250 nan 3.960 nan 0.000 0.248 89 G HA3 -0.250 nan 3.960 nan 0.000 0.248 89 G C -1.889 173.018 174.900 0.011 0.000 0.979 89 G CA 0.182 45.280 45.100 -0.003 0.000 0.650 89 G HN 0.085 8.180 8.290 -0.007 0.191 0.529 90 T N -3.051 111.510 114.554 0.012 0.000 2.677 90 T HA 0.158 nan 4.350 nan 0.000 0.305 90 T C -1.968 172.747 174.700 0.025 0.000 1.569 90 T CA -0.967 61.150 62.100 0.030 0.000 0.984 90 T CB 1.941 70.808 68.868 -0.001 0.000 1.629 90 T HN -0.885 7.301 8.240 0.005 0.056 0.494 91 S N 0.138 115.864 115.700 0.044 0.000 2.632 91 S HA 0.329 nan 4.470 nan 0.000 0.271 91 S C 1.600 176.210 174.600 0.017 0.000 1.260 91 S CA -1.068 57.152 58.200 0.034 0.000 1.010 91 S CB 1.508 64.740 63.200 0.052 0.000 0.965 91 S HN 0.424 8.781 8.310 0.079 0.000 0.534 92 S N 3.900 119.608 115.700 0.012 0.000 2.382 92 S HA -0.277 nan 4.470 nan 0.000 0.228 92 S C 1.639 176.243 174.600 0.007 0.000 1.027 92 S CA 4.093 62.296 58.200 0.005 0.000 0.991 92 S CB -0.257 62.946 63.200 0.006 0.000 0.823 92 S HN 0.541 8.860 8.310 0.014 0.000 0.469 93 A N 0.852 123.682 122.820 0.018 0.000 1.933 93 A HA -0.163 nan 4.320 nan 0.000 0.218 93 A C 1.769 179.369 177.584 0.026 0.000 1.175 93 A CA 2.736 54.787 52.037 0.022 0.000 0.628 93 A CB -1.099 17.919 19.000 0.030 0.000 0.814 93 A HN 0.127 8.284 8.150 0.021 0.006 0.444 94 A N -1.215 121.628 122.820 0.038 0.000 1.898 94 A HA -0.288 nan 4.320 nan 0.000 0.216 94 A C 1.973 179.513 177.584 -0.075 0.000 1.181 94 A CA 2.868 54.913 52.037 0.015 0.000 0.620 94 A CB -0.722 18.297 19.000 0.032 0.000 0.819 94 A HN -0.513 7.569 8.150 0.047 0.096 0.442 95 I N -1.465 119.069 120.570 -0.059 0.000 2.226 95 I HA -0.593 nan 4.170 nan 0.000 0.245 95 I C 1.753 177.855 176.117 -0.026 0.000 1.100 95 I CA 4.036 65.304 61.300 -0.054 0.000 1.374 95 I CB -0.352 37.629 38.000 -0.031 0.000 1.057 95 I HN -0.455 7.733 8.210 -0.036 0.000 0.413 96 R N -0.514 119.978 120.500 -0.013 0.000 2.096 96 R HA -0.436 nan 4.340 nan 0.000 0.235 96 R C 1.958 178.252 176.300 -0.009 0.000 1.127 96 R CA 4.009 60.107 56.100 -0.003 0.000 0.968 96 R CB -0.305 29.997 30.300 0.002 0.000 0.861 96 R HN -0.073 8.191 8.270 -0.011 0.000 0.440 97 E N -0.201 119.988 120.200 -0.018 0.000 2.051 97 E HA -0.299 nan 4.350 nan 0.000 0.192 97 E C 2.253 178.814 176.600 -0.065 0.000 0.991 97 E CA 2.739 59.122 56.400 -0.029 0.000 0.799 97 E CB -0.484 29.212 29.700 -0.006 0.000 0.748 97 E HN -0.404 7.848 8.360 -0.015 0.099 0.449 98 M N 0.070 119.616 119.600 -0.090 0.000 2.175 98 M HA -0.328 nan 4.480 nan 0.000 0.264 98 M C 2.069 178.348 176.300 -0.035 0.000 1.063 98 M CA 3.846 59.064 55.300 -0.137 0.000 1.119 98 M CB 0.050 32.564 32.600 -0.144 0.000 1.377 98 M HN -0.436 7.800 8.290 -0.090 0.000 0.415 99 L N -2.314 118.945 121.223 0.060 0.000 2.042 99 L HA -0.423 nan 4.340 nan 0.000 0.210 99 L C 2.048 178.970 176.870 0.087 0.000 1.076 99 L CA 2.920 57.844 54.840 0.140 0.000 0.749 99 L CB -0.525 41.577 42.059 0.072 0.000 0.893 99 L HN 0.352 8.596 8.230 0.022 0.000 0.432 100 G N -1.898 106.911 108.800 0.015 0.000 2.432 100 G HA2 -0.340 nan 3.960 nan 0.000 0.219 100 G HA3 -0.340 nan 3.960 nan 0.000 0.219 100 G C 1.197 176.072 174.900 -0.041 0.000 1.135 100 G CA 2.052 47.148 45.100 -0.006 0.000 0.767 100 G HN -0.100 8.189 8.290 0.002 0.003 0.550 101 L N 1.138 122.291 121.223 -0.116 0.000 2.072 101 L HA -0.322 nan 4.340 nan 0.000 0.205 101 L C 2.010 178.739 176.870 -0.236 0.000 1.079 101 L CA 2.627 57.339 54.840 -0.213 0.000 0.752 101 L CB -0.184 41.673 42.059 -0.337 0.000 0.906 101 L HN -0.590 7.438 8.230 -0.124 0.127 0.436 102 F N -0.901 118.975 119.950 -0.122 0.000 2.171 102 F HA -0.454 nan 4.527 nan 0.000 0.300 102 F C 2.402 178.125 175.800 -0.128 0.000 1.090 102 F CA 4.288 62.189 58.000 -0.166 0.000 1.293 102 F CB -0.793 38.144 39.000 -0.106 0.000 1.013 102 F HN -0.326 7.883 8.300 -0.152 0.000 0.486 103 Q N -1.619 118.248 119.800 0.112 0.000 2.119 103 Q HA -0.397 nan 4.340 nan 0.000 0.201 103 Q C 2.634 178.653 176.000 0.032 0.000 0.972 103 Q CA 3.526 59.371 55.803 0.069 0.000 0.847 103 Q CB -0.346 28.425 28.738 0.056 0.000 0.903 103 Q HN 0.221 8.563 8.270 0.120 0.000 0.433 104 Q N -0.149 119.650 119.800 -0.002 0.000 2.084 104 Q HA -0.336 nan 4.340 nan 0.000 0.202 104 Q C 2.286 178.287 176.000 0.001 0.000 0.978 104 Q CA 3.016 58.816 55.803 -0.005 0.000 0.844 104 Q CB -0.169 28.551 28.738 -0.030 0.000 0.898 104 Q HN -0.024 8.052 8.270 -0.017 0.184 0.426 105 A N -0.450 122.330 122.820 -0.067 0.000 1.902 105 A HA -0.359 nan 4.320 nan 0.000 0.217 105 A C 2.051 179.638 177.584 0.004 0.000 1.181 105 A CA 3.187 55.150 52.037 -0.122 0.000 0.623 105 A CB -0.829 17.867 19.000 -0.506 0.000 0.818 105 A HN 0.311 8.322 8.150 -0.106 0.075 0.443 106 N N -3.858 114.869 118.700 0.044 0.000 2.166 106 N HA -0.249 nan 4.740 nan 0.000 0.186 106 N C 1.460 177.052 175.510 0.136 0.000 1.019 106 N CA 2.668 55.833 53.050 0.191 0.000 0.856 106 N CB 0.241 38.833 38.487 0.175 0.000 0.993 106 N HN -0.085 8.287 8.380 -0.013 0.000 0.426 107 T N 0.171 114.780 114.554 0.090 0.000 2.809 107 T HA -0.094 nan 4.350 nan 0.000 0.260 107 T C 1.173 175.923 174.700 0.083 0.000 1.039 107 T CA 2.502 64.647 62.100 0.075 0.000 1.141 107 T CB 0.077 68.977 68.868 0.054 0.000 0.869 107 T HN -0.341 7.839 8.240 0.072 0.104 0.437 108 K N -0.007 120.452 120.400 0.098 0.000 2.031 108 K HA -0.080 nan 4.320 nan 0.000 0.205 108 K C 0.152 176.830 176.600 0.130 0.000 1.049 108 K CA 2.873 59.236 56.287 0.127 0.000 0.939 108 K CB 1.279 33.886 32.500 0.179 0.000 0.717 108 K HN 0.091 8.395 8.250 0.090 0.000 0.438 109 c N -0.672 118.012 118.600 0.140 0.000 3.188 109 c HA 0.544 nan 4.570 nan 0.000 0.230 109 c C -1.380 172.807 174.090 0.162 0.000 1.239 109 c CA -2.385 54.009 56.329 0.109 0.000 1.494 109 c CB -1.786 40.756 42.510 0.053 0.000 1.798 109 c HN 0.195 8.409 8.230 0.155 0.108 0.458 110 P HA -0.164 nan 4.420 nan 0.000 0.222 110 P C -0.003 177.314 177.300 0.028 0.000 1.147 110 P CA 2.097 65.262 63.100 0.108 0.000 0.790 110 P CB 0.245 31.985 31.700 0.067 0.000 0.780 111 D N -1.313 119.084 120.400 -0.005 0.000 2.349 111 D HA 0.089 nan 4.640 nan 0.000 0.214 111 D C -1.012 175.222 176.300 -0.111 0.000 1.063 111 D CA -0.018 53.944 54.000 -0.063 0.000 0.847 111 D CB -0.263 40.505 40.800 -0.053 0.000 0.933 111 D HN 0.139 8.473 8.370 0.010 0.042 0.513 112 A N -0.186 122.582 122.820 -0.088 0.000 2.332 112 A HA 0.360 nan 4.320 nan 0.000 0.258 112 A C -0.153 177.247 177.584 -0.306 0.000 1.087 112 A CA -0.270 51.696 52.037 -0.119 0.000 0.802 112 A CB 0.780 19.792 19.000 0.020 0.000 1.042 112 A HN -0.706 7.393 8.150 -0.000 0.051 0.489 113 T N 3.395 117.802 114.554 -0.245 0.000 2.799 113 T HA 0.380 nan 4.350 nan 0.000 0.286 113 T C -0.843 173.803 174.700 -0.090 0.000 0.973 113 T CA 0.248 62.176 62.100 -0.287 0.000 1.035 113 T CB 0.457 69.212 68.868 -0.188 0.000 0.932 113 T HN 0.381 8.510 8.240 -0.185 0.000 0.469 114 Y N 4.475 124.810 120.300 0.059 0.000 2.419 114 Y HA 0.935 nan 4.550 nan 0.000 0.328 114 Y C -1.119 174.893 175.900 0.187 0.000 1.162 114 Y CA -3.468 54.717 58.100 0.143 0.000 1.174 114 Y CB 1.633 40.223 38.460 0.216 0.000 1.228 114 Y HN 0.063 8.139 8.280 -0.340 0.000 0.473 115 I N -5.314 115.533 120.570 0.462 0.000 2.894 115 I HA 0.888 nan 4.170 nan 0.000 0.302 115 I C -2.306 174.151 176.117 0.565 0.000 1.188 115 I CA -1.707 59.871 61.300 0.462 0.000 1.014 115 I CB 4.405 42.652 38.000 0.412 0.000 1.242 115 I HN 0.471 8.979 8.210 0.498 0.000 0.430 116 A N 0.544 123.667 122.820 0.506 0.000 2.569 116 A HA 1.003 nan 4.320 nan 0.000 0.290 116 A C -2.160 175.681 177.584 0.428 0.000 1.136 116 A CA -1.735 50.508 52.037 0.344 0.000 0.710 116 A CB 3.631 22.812 19.000 0.301 0.000 1.303 116 A HN 0.463 8.891 8.150 0.463 0.000 0.413 117 G N -3.648 105.304 108.800 0.254 0.000 2.601 117 G HA2 0.655 nan 3.960 nan 0.000 0.291 117 G HA3 0.655 nan 3.960 nan 0.000 0.291 117 G C -2.749 172.185 174.900 0.057 0.000 1.456 117 G CA 0.139 45.468 45.100 0.382 0.000 0.804 117 G HN -0.161 8.142 8.290 0.022 0.000 0.499 118 G N -2.448 106.404 108.800 0.088 0.000 2.703 118 G HA2 0.672 nan 3.960 nan 0.000 0.294 118 G HA3 0.672 nan 3.960 nan 0.000 0.294 118 G C -3.577 171.465 174.900 0.236 0.000 1.451 118 G CA 0.109 45.112 45.100 -0.162 0.000 0.869 118 G HN -0.059 8.392 8.290 0.268 0.000 0.516 119 Y N 2.971 123.283 120.300 0.020 0.000 2.391 119 Y HA 0.704 nan 4.550 nan 0.000 0.341 119 Y C -1.175 174.795 175.900 0.118 0.000 0.965 119 Y CA -3.270 54.921 58.100 0.153 0.000 1.067 119 Y CB 2.773 41.308 38.460 0.124 0.000 1.199 119 Y HN -0.137 8.135 8.280 -0.012 0.000 0.450 120 S N 6.833 122.412 115.700 -0.201 0.000 4.114 120 S HA -0.604 nan 4.470 nan 0.000 0.618 120 S C 0.937 175.519 174.600 -0.031 0.000 1.937 120 S CA 2.832 60.914 58.200 -0.195 0.000 4.228 120 S CB -0.578 62.253 63.200 -0.615 0.000 0.216 120 S HN 0.796 9.182 8.310 0.128 0.000 0.528 121 Q N 3.516 123.296 119.800 -0.033 0.000 2.135 121 Q HA -0.280 nan 4.340 nan 0.000 0.204 121 Q C 1.964 177.984 176.000 0.034 0.000 0.981 121 Q CA 2.863 58.693 55.803 0.045 0.000 0.856 121 Q CB -0.190 28.614 28.738 0.110 0.000 0.902 121 Q HN 0.633 8.858 8.270 -0.075 0.000 0.425 122 G N -2.766 106.051 108.800 0.027 0.000 2.448 122 G HA2 -0.286 nan 3.960 nan 0.000 0.219 122 G HA3 -0.286 nan 3.960 nan 0.000 0.219 122 G C 0.378 175.218 174.900 -0.100 0.000 1.127 122 G CA 1.500 46.550 45.100 -0.084 0.000 0.766 122 G HN 0.167 8.465 8.290 0.025 0.007 0.552 123 A N 1.885 124.709 122.820 0.007 0.000 1.897 123 A HA -0.128 nan 4.320 nan 0.000 0.215 123 A C 1.699 179.339 177.584 0.093 0.000 1.181 123 A CA 2.757 54.820 52.037 0.043 0.000 0.620 123 A CB -0.738 18.361 19.000 0.165 0.000 0.821 123 A HN -0.150 7.779 8.150 0.034 0.241 0.443 124 A N -0.789 122.115 122.820 0.140 0.000 1.898 124 A HA -0.224 nan 4.320 nan 0.000 0.216 124 A C 1.711 179.309 177.584 0.024 0.000 1.181 124 A CA 2.856 54.976 52.037 0.138 0.000 0.620 124 A CB -0.685 18.356 19.000 0.069 0.000 0.819 124 A HN -0.512 7.627 8.150 0.112 0.078 0.442 125 L N -0.902 120.278 121.223 -0.072 0.000 2.017 125 L HA -0.357 nan 4.340 nan 0.000 0.208 125 L C 1.638 178.433 176.870 -0.125 0.000 1.073 125 L CA 2.658 57.398 54.840 -0.167 0.000 0.745 125 L CB -0.842 40.977 42.059 -0.401 0.000 0.894 125 L HN 0.140 8.325 8.230 -0.074 0.000 0.432 126 A N -1.628 121.119 122.820 -0.121 0.000 1.883 126 A HA -0.424 nan 4.320 nan 0.000 0.217 126 A C 1.833 179.367 177.584 -0.083 0.000 1.186 126 A CA 3.267 55.253 52.037 -0.086 0.000 0.624 126 A CB -1.104 17.834 19.000 -0.104 0.000 0.822 126 A HN 0.218 8.179 8.150 -0.136 0.108 0.444 127 A N -2.188 120.591 122.820 -0.068 0.000 1.877 127 A HA -0.314 nan 4.320 nan 0.000 0.216 127 A C 1.946 179.517 177.584 -0.022 0.000 1.186 127 A CA 2.888 54.900 52.037 -0.042 0.000 0.620 127 A CB -0.677 18.387 19.000 0.108 0.000 0.822 127 A HN -0.061 8.062 8.150 -0.046 0.000 0.443 128 A N -2.079 120.737 122.820 -0.007 0.000 1.902 128 A HA -0.308 nan 4.320 nan 0.000 0.217 128 A C 2.247 179.815 177.584 -0.027 0.000 1.181 128 A CA 3.038 55.068 52.037 -0.012 0.000 0.623 128 A CB -0.688 18.303 19.000 -0.015 0.000 0.818 128 A HN 0.304 8.454 8.150 -0.001 0.000 0.443 129 S N -0.213 115.469 115.700 -0.029 0.000 2.356 129 S HA -0.341 nan 4.470 nan 0.000 0.223 129 S C 2.111 176.672 174.600 -0.066 0.000 1.032 129 S CA 4.483 62.681 58.200 -0.003 0.000 1.005 129 S CB -0.163 63.089 63.200 0.087 0.000 0.867 129 S HN -0.133 8.156 8.310 -0.035 0.000 0.449 130 I N 1.418 121.906 120.570 -0.137 0.000 2.286 130 I HA -0.545 nan 4.170 nan 0.000 0.248 130 I C 1.324 177.355 176.117 -0.143 0.000 1.115 130 I CA 4.238 65.383 61.300 -0.257 0.000 1.392 130 I CB -0.204 37.564 38.000 -0.387 0.000 1.065 130 I HN 0.035 8.181 8.210 -0.107 0.000 0.418 131 E N 0.405 120.558 120.200 -0.079 0.000 2.077 131 E HA -0.393 nan 4.350 nan 0.000 0.193 131 E C 2.606 179.190 176.600 -0.026 0.000 0.989 131 E CA 3.517 59.900 56.400 -0.029 0.000 0.800 131 E CB -0.218 29.478 29.700 -0.006 0.000 0.746 131 E HN -0.167 8.147 8.360 -0.077 0.000 0.452 132 D N -1.368 119.013 120.400 -0.032 0.000 2.323 132 D HA -0.092 nan 4.640 nan 0.000 0.209 132 D C 0.971 177.256 176.300 -0.026 0.000 0.973 132 D CA 0.876 54.864 54.000 -0.020 0.000 0.874 132 D CB 0.240 41.033 40.800 -0.011 0.000 0.930 132 D HN -0.485 7.776 8.370 -0.038 0.086 0.521 133 L N 0.733 121.921 121.223 -0.057 0.000 2.506 133 L HA -0.209 nan 4.340 nan 0.000 0.281 133 L C -0.514 176.332 176.870 -0.040 0.000 1.228 133 L CA 0.105 54.904 54.840 -0.069 0.000 0.850 133 L CB 0.726 42.675 42.059 -0.182 0.000 1.110 133 L HN -0.581 7.450 8.230 -0.081 0.150 0.496 134 D N 2.056 122.444 120.400 -0.019 0.000 2.458 134 D HA 0.006 nan 4.640 nan 0.000 0.243 134 D C 1.485 177.782 176.300 -0.006 0.000 1.146 134 D CA 0.457 54.455 54.000 -0.003 0.000 0.877 134 D CB 0.904 41.711 40.800 0.012 0.000 1.176 134 D HN -0.007 8.356 8.370 -0.012 0.000 0.461 135 S N 7.253 122.953 115.700 0.000 0.000 2.380 135 S HA -0.369 nan 4.470 nan 0.000 0.229 135 S C 1.693 176.298 174.600 0.009 0.000 1.043 135 S CA 3.715 61.917 58.200 0.005 0.000 1.038 135 S CB -0.310 62.893 63.200 0.006 0.000 0.872 135 S HN 0.432 8.743 8.310 0.002 0.000 0.456 136 A N 1.178 124.005 122.820 0.013 0.000 1.972 136 A HA -0.176 nan 4.320 nan 0.000 0.219 136 A C 1.509 179.114 177.584 0.035 0.000 1.169 136 A CA 2.442 54.490 52.037 0.018 0.000 0.635 136 A CB -0.587 18.426 19.000 0.021 0.000 0.810 136 A HN -0.338 7.929 8.150 0.012 -0.110 0.446 137 I N -2.694 117.904 120.570 0.046 0.000 2.400 137 I HA -0.232 nan 4.170 nan 0.000 0.248 137 I C 2.313 178.461 176.117 0.052 0.000 1.109 137 I CA 2.440 63.796 61.300 0.093 0.000 1.425 137 I CB 0.320 38.373 38.000 0.089 0.000 1.094 137 I HN -0.566 7.542 8.210 0.029 0.119 0.425 138 R N 1.183 121.669 120.500 -0.022 0.000 2.103 138 R HA -0.411 nan 4.340 nan 0.000 0.242 138 R C 2.231 178.573 176.300 0.071 0.000 1.142 138 R CA 3.884 59.961 56.100 -0.038 0.000 0.960 138 R CB -0.274 30.015 30.300 -0.017 0.000 0.858 138 R HN 0.153 8.409 8.270 -0.024 0.000 0.439 139 D N -1.472 118.956 120.400 0.046 0.000 2.350 139 D HA -0.106 nan 4.640 nan 0.000 0.216 139 D C 1.464 177.767 176.300 0.005 0.000 0.968 139 D CA 2.576 56.592 54.000 0.027 0.000 0.894 139 D CB -0.790 40.008 40.800 -0.003 0.000 0.909 139 D HN 0.043 8.422 8.370 0.028 0.007 0.520 140 K N -1.421 118.981 120.400 0.003 0.000 2.426 140 K HA -0.009 nan 4.320 nan 0.000 0.193 140 K C -0.296 176.274 176.600 -0.049 0.000 1.028 140 K CA 0.337 56.556 56.287 -0.114 0.000 1.047 140 K CB 0.692 33.026 32.500 -0.277 0.000 0.821 140 K HN -0.281 7.801 8.250 0.042 0.194 0.513 141 I N 0.745 121.394 120.570 0.132 0.000 2.329 141 I HA -0.083 nan 4.170 nan 0.000 0.295 141 I C -0.031 176.223 176.117 0.228 0.000 1.109 141 I CA -0.248 61.195 61.300 0.238 0.000 1.297 141 I CB -0.781 37.356 38.000 0.228 0.000 1.433 141 I HN -0.299 7.831 8.210 0.141 0.165 0.509 142 A N 8.505 131.406 122.820 0.135 0.000 2.067 142 A HA -0.107 nan 4.320 nan 0.000 0.219 142 A C -0.891 176.754 177.584 0.103 0.000 1.158 142 A CA 1.742 53.819 52.037 0.066 0.000 0.661 142 A CB 0.329 19.327 19.000 -0.003 0.000 0.801 142 A HN 0.559 8.779 8.150 0.117 0.000 0.452 143 G N -6.545 102.398 108.800 0.237 0.000 2.702 143 G HA2 0.174 nan 3.960 nan 0.000 0.296 143 G HA3 0.174 nan 3.960 nan 0.000 0.296 143 G C -2.788 172.372 174.900 0.433 0.000 1.463 143 G CA -0.105 45.186 45.100 0.320 0.000 0.890 143 G HN -0.862 7.560 8.290 0.276 0.034 0.534 144 T N 2.693 117.549 114.554 0.504 0.000 2.916 144 T HA 0.774 nan 4.350 nan 0.000 0.298 144 T C -1.574 173.272 174.700 0.243 0.000 1.031 144 T CA -0.361 61.929 62.100 0.316 0.000 0.993 144 T CB 2.932 71.839 68.868 0.065 0.000 1.045 144 T HN 0.339 8.959 8.240 0.634 0.000 0.454 145 V N 0.686 120.721 119.914 0.201 0.000 2.495 145 V HA 1.106 nan 4.120 nan 0.000 0.298 145 V C -2.066 173.954 176.094 -0.123 0.000 1.031 145 V CA -2.698 59.606 62.300 0.006 0.000 0.871 145 V CB 1.335 33.209 31.823 0.085 0.000 0.988 145 V HN 0.517 8.886 8.190 0.298 0.000 0.432 146 L N 3.205 124.257 121.223 -0.286 0.000 2.356 146 L HA 0.817 nan 4.340 nan 0.000 0.277 146 L C -1.270 175.464 176.870 -0.228 0.000 0.996 146 L CA -1.237 53.462 54.840 -0.236 0.000 0.822 146 L CB 2.772 44.584 42.059 -0.412 0.000 1.256 146 L HN 0.403 8.441 8.230 -0.319 0.000 0.413 147 F N 0.510 120.504 119.950 0.074 0.000 2.469 147 F HA 0.546 nan 4.527 nan 0.000 0.332 147 F C 0.584 176.305 175.800 -0.131 0.000 1.103 147 F CA -1.594 56.298 58.000 -0.180 0.000 0.979 147 F CB 1.432 40.224 39.000 -0.345 0.000 1.137 147 F HN 0.763 9.278 8.300 0.358 0.000 0.463 148 G N 3.289 112.011 108.800 -0.130 0.000 2.393 148 G HA2 -0.549 nan 3.960 nan 0.000 0.299 148 G HA3 -0.549 nan 3.960 nan 0.000 0.299 148 G C -0.975 174.140 174.900 0.358 0.000 0.990 148 G CA 0.719 46.010 45.100 0.319 0.000 1.118 148 G HN 0.562 8.613 8.290 -0.399 0.000 0.513 149 Y N 1.324 121.700 120.300 0.127 0.000 2.784 149 Y HA -0.199 nan 4.550 nan 0.000 0.355 149 Y C 0.441 176.379 175.900 0.064 0.000 1.198 149 Y CA -2.140 56.005 58.100 0.074 0.000 1.588 149 Y CB -0.262 38.220 38.460 0.037 0.000 1.220 149 Y HN -0.556 7.935 8.280 0.353 0.000 0.517 150 T N 4.046 118.641 114.554 0.068 0.000 2.929 150 T HA -0.233 nan 4.350 nan 0.000 0.271 150 T C 0.040 174.584 174.700 -0.260 0.000 1.085 150 T CA 1.943 63.994 62.100 -0.082 0.000 1.125 150 T CB -0.437 68.411 68.868 -0.033 0.000 0.874 150 T HN 0.019 8.377 8.240 0.197 0.000 0.494 151 K N -1.927 118.112 120.400 -0.602 0.000 2.514 151 K HA 0.249 nan 4.320 nan 0.000 0.207 151 K C -0.158 175.899 176.600 -0.905 0.000 1.035 151 K CA -1.421 54.487 56.287 -0.630 0.000 1.113 151 K CB -0.902 31.338 32.500 -0.434 0.000 0.846 151 K HN -0.362 7.374 8.250 -0.788 0.041 0.491 152 N N 1.697 119.868 118.700 -0.882 0.000 2.069 152 N HA -0.332 nan 4.740 nan 0.000 0.191 152 N C 0.904 176.304 175.510 -0.182 0.000 1.031 152 N CA 4.137 56.919 53.050 -0.446 0.000 0.852 152 N CB -0.024 38.409 38.487 -0.090 0.000 1.018 152 N HN -0.358 7.530 8.380 -0.684 0.081 0.423 153 L N -1.071 120.065 121.223 -0.145 0.000 2.044 153 L HA -0.289 nan 4.340 nan 0.000 0.205 153 L C 1.569 178.393 176.870 -0.077 0.000 1.075 153 L CA 3.471 58.265 54.840 -0.076 0.000 0.747 153 L CB -0.427 41.598 42.059 -0.057 0.000 0.903 153 L HN 0.135 8.265 8.230 -0.166 0.000 0.435 154 Q N -1.795 117.939 119.800 -0.110 0.000 2.135 154 Q HA -0.361 nan 4.340 nan 0.000 0.204 154 Q C 1.467 177.431 176.000 -0.060 0.000 0.981 154 Q CA 3.099 58.852 55.803 -0.083 0.000 0.856 154 Q CB -0.457 28.224 28.738 -0.096 0.000 0.902 154 Q HN 0.188 8.369 8.270 -0.149 0.000 0.425 155 N N -3.828 114.825 118.700 -0.079 0.000 2.270 155 N HA 0.129 nan 4.740 nan 0.000 0.198 155 N C -1.319 174.211 175.510 0.033 0.000 1.117 155 N CA -0.435 52.613 53.050 -0.003 0.000 0.845 155 N CB 0.374 38.894 38.487 0.054 0.000 0.980 155 N HN -0.189 8.087 8.380 -0.156 0.011 0.486 156 R N -3.342 117.162 120.500 0.008 0.000 3.525 156 R HA -0.389 nan 4.340 nan 0.000 0.276 156 R C 0.336 176.672 176.300 0.060 0.000 1.116 156 R CA 0.296 56.411 56.100 0.025 0.000 0.745 156 R CB -2.964 27.349 30.300 0.022 0.000 1.185 156 R HN -0.102 7.960 8.270 -0.024 0.193 0.454 157 G N -5.230 103.633 108.800 0.104 0.000 2.153 157 G HA2 -0.422 nan 3.960 nan 0.000 0.252 157 G HA3 -0.422 nan 3.960 nan 0.000 0.252 157 G C -0.650 174.355 174.900 0.174 0.000 0.994 157 G CA 0.368 45.569 45.100 0.168 0.000 0.698 157 G HN 0.389 8.609 8.290 0.072 0.113 0.521 158 R N -1.793 118.826 120.500 0.198 0.000 2.919 158 R HA 0.488 nan 4.340 nan 0.000 0.260 158 R C -1.569 174.845 176.300 0.189 0.000 1.067 158 R CA -2.364 53.825 56.100 0.148 0.000 1.003 158 R CB 3.062 33.422 30.300 0.100 0.000 1.192 158 R HN -0.576 7.671 8.270 0.203 0.145 0.488 159 I N 1.946 122.599 120.570 0.138 0.000 2.362 159 I HA 0.314 nan 4.170 nan 0.000 0.289 159 I C -1.895 174.297 176.117 0.126 0.000 0.994 159 I CA -3.375 57.991 61.300 0.110 0.000 1.158 159 I CB 1.578 39.590 38.000 0.020 0.000 1.315 159 I HN 0.368 8.668 8.210 0.151 0.000 0.451 160 P HA -0.147 nan 4.420 nan 0.000 0.262 160 P C -1.552 175.797 177.300 0.082 0.000 1.182 160 P CA 1.098 64.242 63.100 0.074 0.000 0.761 160 P CB 0.140 31.871 31.700 0.051 0.000 0.795 161 N N -3.752 114.994 118.700 0.077 0.000 2.828 161 N HA -0.452 nan 4.740 nan 0.000 0.248 161 N C -1.974 173.619 175.510 0.137 0.000 1.044 161 N CA 1.316 54.412 53.050 0.076 0.000 0.851 161 N CB -1.444 37.075 38.487 0.054 0.000 1.136 161 N HN 0.256 8.674 8.380 0.064 0.000 0.572 162 Y N 0.704 120.997 120.300 -0.012 0.000 2.391 162 Y HA 0.295 nan 4.550 nan 0.000 0.341 162 Y C -2.511 173.386 175.900 -0.004 0.000 0.965 162 Y CA -2.801 55.290 58.100 -0.015 0.000 1.067 162 Y CB 2.747 41.193 38.460 -0.022 0.000 1.199 162 Y HN -0.593 7.756 8.280 0.192 0.046 0.450 163 P HA -0.059 nan 4.420 nan 0.000 0.265 163 P C -0.426 176.760 177.300 -0.190 0.000 1.193 163 P CA 0.077 63.016 63.100 -0.268 0.000 0.765 163 P CB 0.845 32.361 31.700 -0.305 0.000 0.823 164 A N 4.623 127.401 122.820 -0.070 0.000 1.933 164 A HA -0.245 nan 4.320 nan 0.000 0.218 164 A C 1.939 179.519 177.584 -0.005 0.000 1.175 164 A CA 2.871 54.897 52.037 -0.018 0.000 0.628 164 A CB -0.715 18.280 19.000 -0.009 0.000 0.814 164 A HN 0.442 8.556 8.150 -0.060 0.000 0.444 165 D N -4.513 115.873 120.400 -0.023 0.000 2.310 165 D HA -0.243 nan 4.640 nan 0.000 0.212 165 D C 1.247 177.607 176.300 0.101 0.000 0.965 165 D CA 2.441 56.458 54.000 0.027 0.000 0.879 165 D CB -0.872 39.922 40.800 -0.009 0.000 0.921 165 D HN 0.460 8.784 8.370 -0.054 0.013 0.510 166 R N -2.743 117.771 120.500 0.023 0.000 2.334 166 R HA 0.203 nan 4.340 nan 0.000 0.216 166 R C -0.949 175.598 176.300 0.411 0.000 0.905 166 R CA -0.398 55.773 56.100 0.118 0.000 1.064 166 R CB 0.720 30.892 30.300 -0.213 0.000 1.046 166 R HN -0.671 7.386 8.270 -0.103 0.152 0.508 167 T N 0.895 115.620 114.554 0.284 0.000 2.823 167 T HA 0.538 nan 4.350 nan 0.000 0.279 167 T C -1.405 173.178 174.700 -0.195 0.000 0.998 167 T CA -0.457 61.742 62.100 0.164 0.000 0.994 167 T CB 1.249 70.186 68.868 0.116 0.000 0.960 167 T HN -0.488 7.667 8.240 0.167 0.186 0.448 168 K N 6.853 126.964 120.400 -0.482 0.000 2.507 168 K HA 0.407 nan 4.320 nan 0.000 0.252 168 K C -2.251 173.948 176.600 -0.668 0.000 0.943 168 K CA -0.949 54.830 56.287 -0.846 0.000 0.808 168 K CB 3.448 34.979 32.500 -1.615 0.000 1.142 168 K HN 0.449 8.519 8.250 -0.300 0.000 0.426 169 V N 5.156 124.717 119.914 -0.588 0.000 2.435 169 V HA 0.624 nan 4.120 nan 0.000 0.290 169 V C -0.540 175.251 176.094 -0.505 0.000 1.030 169 V CA -1.155 60.901 62.300 -0.407 0.000 0.881 169 V CB 1.012 32.747 31.823 -0.147 0.000 0.983 169 V HN 0.274 8.123 8.190 -0.568 0.000 0.445 170 F N 6.812 126.674 119.950 -0.147 0.000 2.347 170 F HA 0.309 nan 4.527 nan 0.000 0.366 170 F C -1.598 174.317 175.800 0.191 0.000 1.107 170 F CA -1.520 56.497 58.000 0.028 0.000 1.058 170 F CB 1.659 40.682 39.000 0.039 0.000 1.236 170 F HN 0.920 9.191 8.300 -0.049 0.000 0.456 171 c N 5.386 124.221 118.600 0.392 0.000 2.344 171 c HA 0.294 nan 4.570 nan 0.000 0.326 171 c C -0.899 173.422 174.090 0.385 0.000 1.201 171 c CA -1.444 55.139 56.329 0.423 0.000 1.410 171 c CB 0.845 43.508 42.510 0.255 0.000 2.070 171 c HN 0.547 8.939 8.230 0.270 0.000 0.445 172 N N 5.573 124.537 118.700 0.441 0.000 2.508 172 N HA 0.134 nan 4.740 nan 0.000 0.264 172 N C -0.452 175.145 175.510 0.146 0.000 1.216 172 N CA 0.337 53.503 53.050 0.193 0.000 0.943 172 N CB 1.036 39.511 38.487 -0.019 0.000 1.113 172 N HN 0.317 9.104 8.380 0.677 0.000 0.447 173 T N 2.599 117.209 114.554 0.093 0.000 2.853 173 T HA -0.108 nan 4.350 nan 0.000 0.298 173 T C 0.806 175.544 174.700 0.063 0.000 0.978 173 T CA 2.091 64.234 62.100 0.073 0.000 1.152 173 T CB -0.035 68.865 68.868 0.052 0.000 0.914 173 T HN 0.199 8.486 8.240 0.078 0.000 0.539 174 G N 7.470 116.309 108.800 0.065 0.000 2.195 174 G HA2 -0.344 nan 3.960 nan 0.000 0.246 174 G HA3 -0.344 nan 3.960 nan 0.000 0.246 174 G C -1.172 173.775 174.900 0.078 0.000 0.984 174 G CA -0.302 44.832 45.100 0.057 0.000 0.633 174 G HN 0.389 8.719 8.290 0.067 0.000 0.525 175 D N 2.198 122.670 120.400 0.119 0.000 2.402 175 D HA 0.138 nan 4.640 nan 0.000 0.235 175 D C 1.087 177.456 176.300 0.115 0.000 1.226 175 D CA -1.358 52.745 54.000 0.172 0.000 0.918 175 D CB -0.461 40.534 40.800 0.326 0.000 1.043 175 D HN -0.407 7.975 8.370 0.127 0.064 0.506 176 L N 5.060 126.317 121.223 0.057 0.000 2.189 176 L HA -0.388 nan 4.340 nan 0.000 0.214 176 L C 1.451 178.316 176.870 -0.008 0.000 1.097 176 L CA 2.425 57.275 54.840 0.017 0.000 0.764 176 L CB -0.548 41.509 42.059 -0.003 0.000 0.900 176 L HN -0.113 8.151 8.230 0.057 0.000 0.436 177 V N -5.649 114.244 119.914 -0.034 0.000 2.759 177 V HA -0.185 nan 4.120 nan 0.000 0.256 177 V C 1.800 177.889 176.094 -0.008 0.000 1.080 177 V CA 2.592 64.856 62.300 -0.061 0.000 1.101 177 V CB -1.251 30.482 31.823 -0.151 0.000 0.698 177 V HN -0.470 7.874 8.190 -0.042 -0.179 0.477 178 c N -1.081 117.553 118.600 0.056 0.000 2.539 178 c HA 0.007 nan 4.570 nan 0.000 0.268 178 c C 1.066 175.167 174.090 0.018 0.000 1.395 178 c CA 2.142 58.507 56.329 0.060 0.000 1.757 178 c CB -1.487 41.108 42.510 0.142 0.000 1.851 178 c HN -0.024 8.229 8.230 0.091 0.032 0.545 179 T N 0.574 115.134 114.554 0.010 0.000 3.215 179 T HA 0.194 nan 4.350 nan 0.000 0.271 179 T C 0.198 174.887 174.700 -0.019 0.000 1.012 179 T CA 0.365 62.466 62.100 0.001 0.000 0.899 179 T CB -0.541 68.337 68.868 0.017 0.000 1.089 179 T HN -0.312 7.737 8.240 0.012 0.199 0.552 180 G N 1.180 109.957 108.800 -0.038 0.000 2.157 180 G HA2 -0.339 nan 3.960 nan 0.000 0.239 180 G HA3 -0.339 nan 3.960 nan 0.000 0.239 180 G C -0.822 174.053 174.900 -0.042 0.000 0.982 180 G CA -0.021 45.051 45.100 -0.046 0.000 0.650 180 G HN -0.408 7.793 8.290 -0.047 0.061 0.527 181 S N 0.414 116.089 115.700 -0.041 0.000 2.704 181 S HA 0.294 nan 4.470 nan 0.000 0.305 181 S C -0.117 174.448 174.600 -0.058 0.000 1.107 181 S CA -1.289 56.886 58.200 -0.041 0.000 0.993 181 S CB 1.631 64.814 63.200 -0.029 0.000 1.110 181 S HN -0.486 7.801 8.310 -0.038 0.000 0.534 182 L N 0.250 121.439 121.223 -0.055 0.000 2.857 182 L HA 0.222 nan 4.340 nan 0.000 0.249 182 L C -0.136 176.689 176.870 -0.075 0.000 1.172 182 L CA -0.671 54.127 54.840 -0.070 0.000 0.980 182 L CB 0.647 42.675 42.059 -0.051 0.000 1.299 182 L HN 0.306 8.510 8.230 -0.043 0.000 0.535 183 I N 1.309 121.841 120.570 -0.063 0.000 2.496 183 I HA -0.088 nan 4.170 nan 0.000 0.285 183 I C -0.266 175.807 176.117 -0.074 0.000 1.080 183 I CA -0.537 60.734 61.300 -0.049 0.000 1.404 183 I CB -0.184 37.800 38.000 -0.025 0.000 1.403 183 I HN -0.332 7.772 8.210 -0.055 0.073 0.539 184 V N 7.223 127.108 119.914 -0.048 0.000 2.348 184 V HA 0.092 nan 4.120 nan 0.000 0.270 184 V C -1.047 175.071 176.094 0.041 0.000 1.037 184 V CA -0.231 62.054 62.300 -0.026 0.000 0.872 184 V CB -0.003 31.839 31.823 0.032 0.000 1.002 184 V HN 0.261 8.435 8.190 -0.027 0.000 0.464 185 A N 7.729 130.591 122.820 0.070 0.000 2.346 185 A HA 0.426 nan 4.320 nan 0.000 0.313 185 A C -0.164 177.489 177.584 0.115 0.000 1.140 185 A CA -1.247 50.836 52.037 0.077 0.000 0.826 185 A CB 1.970 21.004 19.000 0.056 0.000 1.332 185 A HN 0.050 8.242 8.150 0.071 0.000 0.457 186 A N -0.848 122.018 122.820 0.076 0.000 1.927 186 A HA -0.179 nan 4.320 nan 0.000 0.220 186 A C -0.538 177.079 177.584 0.056 0.000 1.185 186 A CA 4.113 56.187 52.037 0.062 0.000 0.639 186 A CB -2.389 16.630 19.000 0.031 0.000 0.820 186 A HN 0.703 8.887 8.150 0.056 0.000 0.451 187 P HA -0.195 nan 4.420 nan 0.000 0.221 187 P C 1.315 178.619 177.300 0.008 0.000 1.145 187 P CA 2.422 65.519 63.100 -0.004 0.000 0.795 187 P CB -0.336 31.379 31.700 0.025 0.000 0.775 188 H N -0.785 118.334 119.070 0.082 0.000 2.491 188 H HA -0.148 nan 4.556 nan 0.000 0.290 188 H C 0.702 176.235 175.328 0.342 0.000 1.050 188 H CA 2.495 58.714 56.048 0.285 0.000 1.309 188 H CB 0.117 30.032 29.762 0.255 0.000 1.392 188 H HN -0.267 8.015 8.280 0.263 0.155 0.554 189 L N -3.208 118.087 121.223 0.121 0.000 2.700 189 L HA 0.101 nan 4.340 nan 0.000 0.234 189 L C -0.535 176.286 176.870 -0.082 0.000 1.156 189 L CA -0.832 54.039 54.840 0.050 0.000 0.946 189 L CB -0.477 41.628 42.059 0.076 0.000 1.216 189 L HN -0.499 7.644 8.230 0.119 0.158 0.493 190 A N -1.323 121.357 122.820 -0.233 0.000 2.965 190 A HA 0.306 nan 4.320 nan 0.000 0.304 190 A C -0.258 177.077 177.584 -0.415 0.000 1.214 190 A CA 0.010 51.879 52.037 -0.282 0.000 0.977 190 A CB -0.098 18.762 19.000 -0.233 0.000 1.127 190 A HN -0.806 6.982 8.150 -0.314 0.173 0.572 191 Y N -2.702 117.505 120.300 -0.155 0.000 2.457 191 Y HA 0.004 nan 4.550 nan 0.000 0.263 191 Y C 1.249 176.978 175.900 -0.284 0.000 1.164 191 Y CA -0.403 57.579 58.100 -0.197 0.000 1.274 191 Y CB -0.157 38.131 38.460 -0.286 0.000 1.097 191 Y HN -0.114 7.996 8.280 -0.181 0.061 0.523 192 G N 1.258 109.967 108.800 -0.151 0.000 2.553 192 G HA2 -0.358 nan 3.960 nan 0.000 0.218 192 G HA3 -0.358 nan 3.960 nan 0.000 0.218 192 G C -1.224 173.601 174.900 -0.124 0.000 1.195 192 G CA 2.550 47.554 45.100 -0.160 0.000 0.779 192 G HN 0.615 8.755 8.290 -0.154 0.058 0.577 193 P HA -0.194 nan 4.420 nan 0.000 0.216 193 P C 1.205 178.472 177.300 -0.055 0.000 1.153 193 P CA 2.814 65.882 63.100 -0.053 0.000 0.858 193 P CB -0.298 31.384 31.700 -0.030 0.000 0.789 194 D N -2.696 117.666 120.400 -0.063 0.000 2.117 194 D HA -0.261 nan 4.640 nan 0.000 0.197 194 D C 1.845 178.055 176.300 -0.151 0.000 0.987 194 D CA 3.287 57.189 54.000 -0.163 0.000 0.829 194 D CB -0.736 39.890 40.800 -0.291 0.000 0.961 194 D HN -0.605 7.744 8.370 -0.035 0.000 0.460 195 A N -1.483 121.252 122.820 -0.141 0.000 2.067 195 A HA -0.181 nan 4.320 nan 0.000 0.219 195 A C 1.003 178.530 177.584 -0.094 0.000 1.158 195 A CA 2.227 54.176 52.037 -0.147 0.000 0.661 195 A CB -0.468 18.292 19.000 -0.399 0.000 0.801 195 A HN -0.306 7.732 8.150 -0.187 0.000 0.452 196 R N -3.589 116.857 120.500 -0.089 0.000 2.173 196 R HA -0.055 nan 4.340 nan 0.000 0.208 196 R C 0.904 177.184 176.300 -0.034 0.000 1.035 196 R CA 1.628 57.690 56.100 -0.063 0.000 1.004 196 R CB 0.616 30.879 30.300 -0.061 0.000 0.917 196 R HN -0.475 7.596 8.270 -0.100 0.138 0.462 197 G N -1.877 106.912 108.800 -0.018 0.000 2.443 197 G HA2 0.445 nan 3.960 nan 0.000 0.188 197 G HA3 0.445 nan 3.960 nan 0.000 0.188 197 G C -1.946 172.990 174.900 0.060 0.000 1.654 197 G CA 0.333 45.441 45.100 0.014 0.000 0.685 197 G HN -0.286 7.880 8.290 -0.034 0.103 0.694 198 P HA -0.181 nan 4.420 nan 0.000 0.218 198 P C 1.124 178.614 177.300 0.317 0.000 1.148 198 P CA 2.453 65.688 63.100 0.226 0.000 0.822 198 P CB -0.244 31.660 31.700 0.339 0.000 0.784 199 A N -1.406 121.509 122.820 0.159 0.000 1.845 199 A HA -0.108 nan 4.320 nan 0.000 0.215 199 A C -0.849 176.881 177.584 0.244 0.000 1.195 199 A CA 4.822 57.000 52.037 0.234 0.000 0.616 199 A CB -2.634 16.446 19.000 0.132 0.000 0.832 199 A HN 0.346 8.482 8.150 -0.023 0.000 0.443 200 P HA -0.211 nan 4.420 nan 0.000 0.219 200 P C 1.591 178.938 177.300 0.079 0.000 1.150 200 P CA 2.534 65.666 63.100 0.053 0.000 0.814 200 P CB -0.563 31.124 31.700 -0.022 0.000 0.787 201 E N -0.259 120.007 120.200 0.111 0.000 2.058 201 E HA -0.370 nan 4.350 nan 0.000 0.194 201 E C 1.961 178.650 176.600 0.149 0.000 0.997 201 E CA 3.271 59.732 56.400 0.103 0.000 0.801 201 E CB -0.218 29.554 29.700 0.119 0.000 0.746 201 E HN -0.168 8.250 8.360 0.118 0.013 0.450 202 F N 0.545 120.550 119.950 0.092 0.000 2.102 202 F HA -0.354 nan 4.527 nan 0.000 0.298 202 F C 1.531 177.384 175.800 0.089 0.000 1.105 202 F CA 3.489 61.544 58.000 0.092 0.000 1.239 202 F CB 0.224 39.298 39.000 0.123 0.000 0.991 202 F HN -0.115 8.428 8.300 0.406 0.000 0.474 203 L N -1.378 119.936 121.223 0.152 0.000 2.046 203 L HA -0.503 nan 4.340 nan 0.000 0.208 203 L C 2.223 179.114 176.870 0.036 0.000 1.077 203 L CA 3.492 58.369 54.840 0.062 0.000 0.747 203 L CB -0.338 41.795 42.059 0.123 0.000 0.896 203 L HN -0.285 8.138 8.230 0.320 0.000 0.432 204 I N -1.573 119.032 120.570 0.057 0.000 2.226 204 I HA -0.627 nan 4.170 nan 0.000 0.245 204 I C 1.763 177.901 176.117 0.035 0.000 1.100 204 I CA 4.475 65.825 61.300 0.083 0.000 1.374 204 I CB -0.377 37.571 38.000 -0.086 0.000 1.057 204 I HN 0.293 8.531 8.210 0.047 0.000 0.413 205 E N 0.406 120.575 120.200 -0.052 0.000 2.077 205 E HA -0.422 nan 4.350 nan 0.000 0.193 205 E C 2.496 179.016 176.600 -0.134 0.000 0.989 205 E CA 3.584 59.932 56.400 -0.087 0.000 0.800 205 E CB -0.185 29.452 29.700 -0.104 0.000 0.746 205 E HN -0.222 8.106 8.360 -0.053 0.000 0.452 206 K N -1.948 118.300 120.400 -0.254 0.000 2.148 206 K HA -0.205 nan 4.320 nan 0.000 0.204 206 K C 2.798 179.337 176.600 -0.102 0.000 1.050 206 K CA 2.148 58.285 56.287 -0.249 0.000 0.942 206 K CB -0.395 31.855 32.500 -0.415 0.000 0.724 206 K HN -0.206 7.840 8.250 -0.339 0.000 0.446 207 V N 0.164 120.062 119.914 -0.027 0.000 2.323 207 V HA -0.364 nan 4.120 nan 0.000 0.244 207 V C 2.019 178.123 176.094 0.015 0.000 1.041 207 V CA 4.327 66.630 62.300 0.005 0.000 1.025 207 V CB -0.588 31.274 31.823 0.065 0.000 0.656 207 V HN -0.002 8.184 8.190 -0.007 0.000 0.451 208 R N -1.339 119.196 120.500 0.058 0.000 2.148 208 R HA -0.322 nan 4.340 nan 0.000 0.227 208 R C 2.398 178.695 176.300 -0.005 0.000 1.103 208 R CA 3.300 59.425 56.100 0.043 0.000 0.983 208 R CB -0.403 29.926 30.300 0.048 0.000 0.874 208 R HN 0.276 8.594 8.270 0.080 0.000 0.451 209 A N -0.541 122.261 122.820 -0.031 0.000 1.940 209 A HA -0.189 nan 4.320 nan 0.000 0.219 209 A C 1.312 178.871 177.584 -0.042 0.000 1.176 209 A CA 2.968 54.979 52.037 -0.043 0.000 0.631 209 A CB -0.380 18.580 19.000 -0.066 0.000 0.814 209 A HN -0.030 7.982 8.150 -0.040 0.114 0.446 210 V N -6.879 113.007 119.914 -0.047 0.000 3.125 210 V HA 0.083 nan 4.120 nan 0.000 0.249 210 V C 1.429 177.494 176.094 -0.050 0.000 1.113 210 V CA 1.228 63.497 62.300 -0.052 0.000 1.106 210 V CB 0.141 31.924 31.823 -0.066 0.000 0.768 210 V HN -0.581 7.571 8.190 -0.049 0.008 0.468 211 R N -1.380 119.094 120.500 -0.043 0.000 2.265 211 R HA 0.113 nan 4.340 nan 0.000 0.194 211 R C 0.873 177.161 176.300 -0.020 0.000 0.931 211 R CA 0.121 56.196 56.100 -0.041 0.000 1.032 211 R CB 1.025 31.293 30.300 -0.052 0.000 0.980 211 R HN 0.213 8.461 8.270 -0.036 0.000 0.497 212 G N -0.038 108.756 108.800 -0.010 0.000 2.528 212 G HA2 -0.328 nan 3.960 nan 0.000 0.262 212 G HA3 -0.328 nan 3.960 nan 0.000 0.262 212 G C -2.095 172.814 174.900 0.014 0.000 1.200 212 G CA 0.281 45.380 45.100 -0.003 0.000 0.951 212 G HN 0.199 8.376 8.290 -0.012 0.106 0.566 213 S N 0.000 115.707 115.700 0.011 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.213 58.200 0.022 0.000 1.107 213 S CB 0.000 63.219 63.200 0.032 0.000 0.593 213 S HN 0.000 8.312 8.310 0.003 0.000 0.517