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 3d5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.042 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 1 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 2 T N 2.083 116.522 114.554 -0.192 0.000 2.855 2 T HA 0.255 4.557 4.350 -0.079 0.000 0.281 2 T C -0.702 173.909 174.700 -0.148 0.000 1.007 2 T CA -0.564 61.481 62.100 -0.093 0.000 1.009 2 T CB 2.698 71.520 68.868 -0.077 0.000 0.983 2 T HN 0.213 nan 8.240 nan 0.000 0.455 3 D N 2.252 122.579 120.400 -0.122 0.000 2.359 3 D HA 0.218 4.811 4.640 -0.079 0.000 0.230 3 D C 0.206 176.352 176.300 -0.258 0.000 1.118 3 D CA -0.602 53.303 54.000 -0.158 0.000 0.844 3 D CB 0.549 41.308 40.800 -0.069 0.000 1.059 3 D HN 0.417 nan 8.370 nan 0.000 0.493 4 L N 2.570 123.497 121.223 -0.494 0.000 2.791 4 L HA 0.185 4.478 4.340 -0.079 0.000 0.239 4 L C 0.527 177.255 176.870 -0.236 0.000 1.203 4 L CA -0.313 54.131 54.840 -0.659 0.000 1.002 4 L CB -0.048 41.041 42.059 -1.617 0.000 1.295 4 L HN 0.200 nan 8.230 nan 0.000 0.504 5 S N 0.669 116.345 115.700 -0.040 0.000 2.546 5 S HA 0.216 4.638 4.470 -0.079 0.000 0.290 5 S C 1.330 175.978 174.600 0.078 0.000 1.290 5 S CA 0.678 58.955 58.200 0.127 0.000 1.069 5 S CB 0.785 64.034 63.200 0.081 0.000 0.846 5 S HN 0.704 nan 8.310 nan 0.000 0.495 6 G N 2.662 111.521 108.800 0.098 0.000 2.155 6 G HA2 -0.253 3.659 3.960 -0.079 0.000 0.257 6 G HA3 -0.253 3.659 3.960 -0.079 0.000 0.257 6 G C -0.167 174.726 174.900 -0.011 0.000 0.983 6 G CA 0.368 45.473 45.100 0.009 0.000 0.676 6 G HN 0.605 nan 8.290 nan 0.000 0.528 7 K N -0.617 119.822 120.400 0.064 0.000 2.385 7 K HA 0.746 5.018 4.320 -0.079 0.000 0.248 7 K C -0.035 176.629 176.600 0.108 0.000 0.955 7 K CA -0.517 55.773 56.287 0.005 0.000 0.816 7 K CB 3.160 35.596 32.500 -0.106 0.000 1.250 7 K HN 0.625 nan 8.250 nan 0.000 0.434 8 V N -1.581 118.338 119.914 0.008 0.000 3.074 8 V HA 0.629 4.701 4.120 -0.079 0.000 0.314 8 V C -1.095 174.995 176.094 -0.007 0.000 1.117 8 V CA -0.998 61.356 62.300 0.090 0.000 1.014 8 V CB 1.277 33.200 31.823 0.167 0.000 1.057 8 V HN 0.524 nan 8.190 nan 0.000 0.438 9 F N 1.857 121.963 119.950 0.260 0.000 2.410 9 F HA 0.681 5.160 4.527 -0.080 0.000 0.349 9 F C 0.254 176.130 175.800 0.127 0.000 1.117 9 F CA -0.515 57.532 58.000 0.080 0.000 1.104 9 F CB 1.828 40.877 39.000 0.082 0.000 1.122 9 F HN 0.554 nan 8.300 nan 0.000 0.483 10 V N 6.135 126.128 119.914 0.132 0.000 2.357 10 V HA 0.477 4.549 4.120 -0.079 0.000 0.284 10 V C -1.107 174.919 176.094 -0.113 0.000 1.018 10 V CA -0.621 61.760 62.300 0.134 0.000 0.841 10 V CB 0.492 32.362 31.823 0.078 0.000 0.991 10 V HN 0.539 nan 8.190 nan 0.000 0.437 11 F N 8.581 128.578 119.950 0.078 0.000 2.351 11 F HA 0.460 4.943 4.527 -0.073 0.000 0.362 11 F C -1.376 174.355 175.800 -0.115 0.000 1.131 11 F CA -1.982 56.010 58.000 -0.014 0.000 1.187 11 F CB 1.253 40.332 39.000 0.130 0.000 1.434 11 F HN 0.442 nan 8.300 nan 0.000 0.553 12 P HA -0.087 nan 4.420 nan 0.000 0.223 12 P C -0.492 176.808 177.300 -0.000 0.000 1.151 12 P CA 1.007 64.038 63.100 -0.114 0.000 0.787 12 P CB 0.231 31.750 31.700 -0.302 0.000 0.788 13 R N -2.005 118.527 120.500 0.055 0.000 2.710 13 R HA 0.474 4.766 4.340 -0.079 0.000 0.270 13 R C -0.910 175.434 176.300 0.075 0.000 1.021 13 R CA -1.002 55.148 56.100 0.083 0.000 0.889 13 R CB 0.376 30.774 30.300 0.163 0.000 1.243 13 R HN -0.272 nan 8.270 nan 0.000 0.464 14 E N 1.084 121.308 120.200 0.040 0.000 2.413 14 E HA 0.354 4.656 4.350 -0.079 0.000 0.263 14 E C -0.874 175.770 176.600 0.073 0.000 1.015 14 E CA 0.610 57.031 56.400 0.035 0.000 0.916 14 E CB 0.549 30.260 29.700 0.018 0.000 0.947 14 E HN 0.732 nan 8.360 nan 0.000 0.440 15 S N 0.932 116.680 115.700 0.081 0.000 2.645 15 S HA 0.140 4.562 4.470 -0.079 0.000 0.268 15 S C -0.126 174.541 174.600 0.112 0.000 1.110 15 S CA -0.347 57.916 58.200 0.105 0.000 0.823 15 S CB 0.723 64.007 63.200 0.140 0.000 1.091 15 S HN 0.533 nan 8.310 nan 0.000 0.466 16 V N -1.596 118.401 119.914 0.139 0.000 3.578 16 V HA 0.342 4.414 4.120 -0.079 0.000 0.290 16 V C 1.157 177.423 176.094 0.288 0.000 1.376 16 V CA 1.021 63.436 62.300 0.191 0.000 1.083 16 V CB -0.749 31.171 31.823 0.160 0.000 0.911 16 V HN 0.871 nan 8.190 nan 0.000 0.433 17 T N 0.054 114.755 114.554 0.244 0.000 3.401 17 T HA 0.113 4.416 4.350 -0.079 0.000 0.225 17 T C 0.050 174.970 174.700 0.366 0.000 0.961 17 T CA 0.572 62.857 62.100 0.309 0.000 1.429 17 T CB -0.324 68.677 68.868 0.221 0.000 1.213 17 T HN 0.491 nan 8.240 nan 0.000 0.440 18 D N 3.407 123.969 120.400 0.269 0.000 3.139 18 D HA -0.000 4.592 4.640 -0.079 0.000 0.212 18 D C 0.279 176.756 176.300 0.296 0.000 1.084 18 D CA 1.107 55.252 54.000 0.242 0.000 0.777 18 D CB -0.197 40.736 40.800 0.222 0.000 1.156 18 D HN 0.728 nan 8.370 nan 0.000 0.537 19 H N -1.906 117.209 119.070 0.075 0.000 2.950 19 H HA 0.562 5.070 4.556 -0.079 0.000 0.307 19 H C -1.750 173.586 175.328 0.013 0.000 1.403 19 H CA -1.032 55.059 56.048 0.071 0.000 1.145 19 H CB 0.453 30.094 29.762 -0.201 0.000 1.844 19 H HN 0.082 nan 8.280 nan 0.000 0.515 20 V N 2.177 122.078 119.914 -0.023 0.000 2.577 20 V HA 0.238 4.310 4.120 -0.079 0.000 0.303 20 V C -0.511 175.519 176.094 -0.107 0.000 1.042 20 V CA -0.936 61.224 62.300 -0.233 0.000 0.872 20 V CB 1.588 33.098 31.823 -0.521 0.000 0.998 20 V HN 0.650 nan 8.190 nan 0.000 0.423 21 N N 5.001 123.651 118.700 -0.085 0.000 2.419 21 N HA 0.533 5.226 4.740 -0.079 0.000 0.264 21 N C -0.753 174.737 175.510 -0.033 0.000 1.031 21 N CA -0.252 52.781 53.050 -0.029 0.000 0.951 21 N CB 1.954 40.440 38.487 -0.002 0.000 1.101 21 N HN 0.535 nan 8.380 nan 0.000 0.488 22 L N 2.586 123.780 121.223 -0.048 0.000 2.307 22 L HA 0.511 4.803 4.340 -0.079 0.000 0.282 22 L C -0.131 176.721 176.870 -0.031 0.000 1.051 22 L CA -0.904 53.934 54.840 -0.003 0.000 0.804 22 L CB 0.898 42.970 42.059 0.022 0.000 1.197 22 L HN 0.256 nan 8.230 nan 0.000 0.431 23 I N 1.529 122.091 120.570 -0.013 0.000 2.377 23 I HA 0.367 4.489 4.170 -0.079 0.000 0.293 23 I C 0.094 176.205 176.117 -0.011 0.000 0.987 23 I CA 0.066 61.350 61.300 -0.026 0.000 1.185 23 I CB 2.009 39.995 38.000 -0.023 0.000 1.341 23 I HN 0.494 nan 8.210 nan 0.000 0.455 24 T N 6.479 121.023 114.554 -0.016 0.000 2.823 24 T HA 0.395 4.698 4.350 -0.079 0.000 0.279 24 T C -1.741 172.966 174.700 0.012 0.000 0.998 24 T CA -1.068 61.036 62.100 0.006 0.000 0.994 24 T CB 1.812 70.691 68.868 0.017 0.000 0.960 24 T HN 0.460 nan 8.240 nan 0.000 0.448 25 P HA 0.120 nan 4.420 nan 0.000 0.231 25 P C -0.045 177.273 177.300 0.030 0.000 1.168 25 P CA 0.176 63.290 63.100 0.023 0.000 0.779 25 P CB 0.266 31.981 31.700 0.026 0.000 0.844 26 L N 1.589 122.836 121.223 0.041 0.000 2.288 26 L HA 0.232 4.524 4.340 -0.079 0.000 0.283 26 L C 0.301 177.203 176.870 0.054 0.000 1.072 26 L CA 0.308 55.179 54.840 0.052 0.000 0.862 26 L CB 0.353 42.454 42.059 0.070 0.000 1.245 26 L HN -0.110 nan 8.230 nan 0.000 0.432 27 E N 3.690 123.916 120.200 0.043 0.000 2.346 27 E HA 0.660 4.962 4.350 -0.079 0.000 0.239 27 E C -0.356 176.270 176.600 0.044 0.000 0.943 27 E CA -0.493 55.933 56.400 0.043 0.000 0.751 27 E CB 1.188 30.904 29.700 0.027 0.000 1.241 27 E HN 0.391 nan 8.360 nan 0.000 0.423 28 K N 2.030 122.461 120.400 0.053 0.000 2.589 28 K HA 0.437 4.709 4.320 -0.079 0.000 0.265 28 K C -3.111 173.509 176.600 0.032 0.000 0.935 28 K CA -1.652 54.656 56.287 0.034 0.000 0.850 28 K CB 0.298 32.809 32.500 0.019 0.000 1.372 28 K HN 0.056 nan 8.250 nan 0.000 0.420 29 P HA 0.008 nan 4.420 nan 0.000 0.264 29 P C -0.733 176.527 177.300 -0.066 0.000 1.156 29 P CA -0.200 62.881 63.100 -0.032 0.000 0.756 29 P CB 0.299 31.936 31.700 -0.105 0.000 0.764 30 L N 3.650 124.875 121.223 0.004 0.000 2.305 30 L HA 0.230 4.523 4.340 -0.079 0.000 0.284 30 L C 1.050 177.998 176.870 0.129 0.000 1.013 30 L CA 0.400 55.285 54.840 0.076 0.000 0.819 30 L CB 1.341 43.495 42.059 0.160 0.000 1.227 30 L HN 0.392 nan 8.230 nan 0.000 0.417 31 Q N 2.255 122.084 119.800 0.048 0.000 2.378 31 Q HA 0.249 4.542 4.340 -0.079 0.000 0.229 31 Q C -0.565 175.499 176.000 0.107 0.000 0.882 31 Q CA 0.147 56.013 55.803 0.106 0.000 0.936 31 Q CB 0.574 29.242 28.738 -0.117 0.000 1.092 31 Q HN 0.765 nan 8.270 nan 0.000 0.535 32 N N 0.497 119.294 118.700 0.161 0.000 2.367 32 N HA 0.554 5.246 4.740 -0.079 0.000 0.278 32 N C -1.177 174.501 175.510 0.281 0.000 1.117 32 N CA -0.826 52.283 53.050 0.099 0.000 0.867 32 N CB 1.278 39.732 38.487 -0.056 0.000 1.649 32 N HN 0.093 nan 8.380 nan 0.000 0.479 33 F N -2.131 117.927 119.950 0.179 0.000 2.713 33 F HA 0.867 5.344 4.527 -0.085 0.000 0.311 33 F C -1.706 174.201 175.800 0.179 0.000 1.141 33 F CA -0.674 57.439 58.000 0.189 0.000 0.939 33 F CB 1.602 40.716 39.000 0.190 0.000 1.325 33 F HN 0.400 nan 8.300 nan 0.000 0.453 34 T N 2.939 117.725 114.554 0.388 0.000 2.916 34 T HA 0.686 4.988 4.350 -0.079 0.000 0.298 34 T C -1.964 173.093 174.700 0.597 0.000 1.031 34 T CA -0.466 61.815 62.100 0.301 0.000 0.993 34 T CB 1.779 70.750 68.868 0.171 0.000 1.045 34 T HN 0.873 nan 8.240 nan 0.000 0.454 35 L N 2.486 123.963 121.223 0.424 0.000 2.436 35 L HA 0.838 5.130 4.340 -0.079 0.000 0.268 35 L C -1.524 175.508 176.870 0.270 0.000 0.974 35 L CA -0.195 54.844 54.840 0.332 0.000 0.826 35 L CB 1.251 43.383 42.059 0.123 0.000 1.291 35 L HN 0.892 nan 8.230 nan 0.000 0.406 36 c N 4.429 123.230 118.600 0.335 0.000 2.797 36 c HA 0.944 5.467 4.570 -0.079 0.000 0.306 36 c C -0.956 173.268 174.090 0.224 0.000 1.207 36 c CA -0.868 55.544 56.329 0.138 0.000 1.507 36 c CB 1.064 43.761 42.510 0.311 0.000 2.028 36 c HN 0.824 nan 8.230 nan 0.000 0.475 37 F N -0.863 119.018 119.950 -0.114 0.000 2.769 37 F HA 0.644 5.120 4.527 -0.085 0.000 0.313 37 F C -1.147 174.613 175.800 -0.067 0.000 1.146 37 F CA -1.172 56.786 58.000 -0.069 0.000 0.934 37 F CB 0.767 39.725 39.000 -0.070 0.000 1.283 37 F HN 0.431 nan 8.300 nan 0.000 0.443 38 R N 1.536 122.190 120.500 0.258 0.000 2.474 38 R HA 0.914 5.207 4.340 -0.079 0.000 0.295 38 R C -0.993 175.660 176.300 0.587 0.000 0.980 38 R CA -0.976 55.357 56.100 0.388 0.000 0.934 38 R CB 1.877 32.465 30.300 0.480 0.000 1.101 38 R HN 0.991 nan 8.270 nan 0.000 0.469 39 A N 2.116 125.234 122.820 0.496 0.000 2.515 39 A HA 0.532 4.804 4.320 -0.079 0.000 0.298 39 A C -1.978 175.686 177.584 0.133 0.000 1.059 39 A CA -0.552 51.749 52.037 0.441 0.000 0.698 39 A CB 1.777 21.077 19.000 0.500 0.000 1.289 39 A HN 0.629 nan 8.150 nan 0.000 0.404 40 Y N 1.262 121.467 120.300 -0.160 0.000 2.315 40 Y HA 0.691 5.192 4.550 -0.083 0.000 0.324 40 Y C -0.555 175.233 175.900 -0.187 0.000 1.062 40 Y CA -1.076 56.753 58.100 -0.451 0.000 1.159 40 Y CB 1.614 39.308 38.460 -1.276 0.000 1.145 40 Y HN 0.933 nan 8.280 nan 0.000 0.442 41 S N 3.520 119.233 115.700 0.022 0.000 2.541 41 S HA 0.468 4.890 4.470 -0.079 0.000 0.271 41 S C -1.190 173.331 174.600 -0.132 0.000 1.133 41 S CA -0.612 57.435 58.200 -0.254 0.000 0.876 41 S CB 0.990 63.905 63.200 -0.475 0.000 1.105 41 S HN 0.668 nan 8.310 nan 0.000 0.470 42 D N 3.023 123.296 120.400 -0.212 0.000 2.772 42 D HA 0.270 4.862 4.640 -0.079 0.000 0.272 42 D C -0.201 176.179 176.300 0.134 0.000 1.314 42 D CA -0.367 53.577 54.000 -0.093 0.000 0.835 42 D CB -0.049 40.587 40.800 -0.275 0.000 1.080 42 D HN 0.229 nan 8.370 nan 0.000 0.482 43 L N 0.547 121.821 121.223 0.084 0.000 2.397 43 L HA 0.303 4.595 4.340 -0.079 0.000 0.271 43 L C 1.428 178.420 176.870 0.203 0.000 1.148 43 L CA 0.214 55.094 54.840 0.066 0.000 0.825 43 L CB 1.466 43.429 42.059 -0.160 0.000 1.117 43 L HN 0.029 nan 8.230 nan 0.000 0.456 44 S N 1.795 117.547 115.700 0.088 0.000 2.497 44 S HA 0.155 4.578 4.470 -0.079 0.000 0.221 44 S C 0.565 175.128 174.600 -0.061 0.000 1.037 44 S CA -0.174 57.984 58.200 -0.070 0.000 0.920 44 S CB 0.147 63.309 63.200 -0.063 0.000 0.800 44 S HN 0.688 nan 8.310 nan 0.000 0.505 45 R N 1.251 121.760 120.500 0.016 0.000 2.615 45 R HA 0.669 4.962 4.340 -0.079 0.000 0.270 45 R C 0.119 176.426 176.300 0.011 0.000 1.081 45 R CA -0.261 55.845 56.100 0.011 0.000 1.154 45 R CB 0.273 30.597 30.300 0.040 0.000 1.063 45 R HN 0.070 nan 8.270 nan 0.000 0.519 46 A N 1.560 124.339 122.820 -0.069 0.000 2.466 46 A HA 0.325 4.598 4.320 -0.079 0.000 0.238 46 A C -0.798 176.687 177.584 -0.164 0.000 1.074 46 A CA -0.156 51.720 52.037 -0.269 0.000 0.774 46 A CB -0.180 18.731 19.000 -0.149 0.000 1.015 46 A HN 0.769 nan 8.150 nan 0.000 0.498 47 Y N -0.916 119.135 120.300 -0.415 0.000 2.609 47 Y HA 0.669 5.189 4.550 -0.051 0.000 0.336 47 Y C -0.183 175.611 175.900 -0.178 0.000 1.129 47 Y CA -0.949 57.047 58.100 -0.173 0.000 1.040 47 Y CB 0.719 39.153 38.460 -0.043 0.000 1.310 47 Y HN 0.543 nan 8.280 nan 0.000 0.460 48 S N 1.556 117.460 115.700 0.339 0.000 2.523 48 S HA 0.442 4.864 4.470 -0.079 0.000 0.275 48 S C 0.167 174.951 174.600 0.306 0.000 1.281 48 S CA -0.494 57.922 58.200 0.359 0.000 1.050 48 S CB 0.385 63.748 63.200 0.270 0.000 0.937 48 S HN 0.815 nan 8.310 nan 0.000 0.492 49 L N 3.659 125.047 121.223 0.274 0.000 2.467 49 L HA 0.506 4.798 4.340 -0.079 0.000 0.213 49 L C -0.202 176.682 176.870 0.024 0.000 1.053 49 L CA 0.197 55.121 54.840 0.141 0.000 0.847 49 L CB 0.315 42.580 42.059 0.343 0.000 1.075 49 L HN 0.714 nan 8.230 nan 0.000 0.479 50 F N -0.277 119.658 119.950 -0.024 0.000 2.689 50 F HA 0.399 4.876 4.527 -0.083 0.000 0.332 50 F C -0.763 175.058 175.800 0.035 0.000 1.209 50 F CA -0.479 57.478 58.000 -0.072 0.000 1.028 50 F CB 1.531 40.473 39.000 -0.097 0.000 1.291 50 F HN -0.373 nan 8.300 nan 0.000 0.500 51 S N 5.067 120.537 115.700 -0.382 0.000 2.509 51 S HA 0.540 4.962 4.470 -0.079 0.000 0.297 51 S C -1.935 172.418 174.600 -0.412 0.000 1.118 51 S CA -0.379 57.672 58.200 -0.249 0.000 1.074 51 S CB 1.273 64.372 63.200 -0.169 0.000 1.038 51 S HN 0.559 nan 8.310 nan 0.000 0.498 52 Y N 3.856 123.994 120.300 -0.271 0.000 2.344 52 Y HA 0.476 4.979 4.550 -0.078 0.000 0.328 52 Y C -0.896 174.937 175.900 -0.112 0.000 1.067 52 Y CA -0.708 57.267 58.100 -0.209 0.000 1.247 52 Y CB 0.537 38.967 38.460 -0.051 0.000 1.113 52 Y HN 0.586 nan 8.280 nan 0.000 0.465 53 N N 2.343 120.994 118.700 -0.081 0.000 2.312 53 N HA 0.624 5.316 4.740 -0.079 0.000 0.296 53 N C -1.288 174.171 175.510 -0.084 0.000 1.193 53 N CA -0.226 52.813 53.050 -0.018 0.000 0.773 53 N CB 2.496 40.941 38.487 -0.069 0.000 1.435 53 N HN 0.610 nan 8.380 nan 0.000 0.484 54 T N -1.978 112.630 114.554 0.089 0.000 2.907 54 T HA 0.372 4.674 4.350 -0.079 0.000 0.292 54 T C -0.345 174.558 174.700 0.339 0.000 1.043 54 T CA -0.978 61.243 62.100 0.201 0.000 1.003 54 T CB 1.340 70.314 68.868 0.178 0.000 1.084 54 T HN 0.438 nan 8.240 nan 0.000 0.483 55 Q N 0.997 121.058 119.800 0.435 0.000 2.304 55 Q HA 0.361 4.653 4.340 -0.079 0.000 0.301 55 Q C 1.238 177.300 176.000 0.102 0.000 1.063 55 Q CA 0.238 56.132 55.803 0.152 0.000 0.947 55 Q CB -0.291 28.307 28.738 -0.234 0.000 1.201 55 Q HN 1.356 nan 8.270 nan 0.000 0.389 56 G N 2.091 110.939 108.800 0.081 0.000 5.219 56 G HA2 -0.275 3.637 3.960 -0.079 0.000 0.267 56 G HA3 -0.275 3.637 3.960 -0.079 0.000 0.267 56 G C 0.094 175.045 174.900 0.085 0.000 1.495 56 G CA -0.050 45.088 45.100 0.062 0.000 0.988 56 G HN 0.600 nan 8.290 nan 0.000 0.707 57 R N 2.223 122.788 120.500 0.108 0.000 2.817 57 R HA 0.423 4.716 4.340 -0.079 0.000 0.264 57 R C -0.769 175.587 176.300 0.093 0.000 1.009 57 R CA 0.629 56.796 56.100 0.111 0.000 1.133 57 R CB -0.048 30.341 30.300 0.148 0.000 1.013 57 R HN 0.585 nan 8.270 nan 0.000 0.453 58 D N 0.696 121.136 120.400 0.066 0.000 2.891 58 D HA 0.173 4.766 4.640 -0.079 0.000 0.224 58 D C -0.430 175.870 176.300 -0.000 0.000 1.321 58 D CA -0.355 53.662 54.000 0.029 0.000 0.929 58 D CB 0.899 41.704 40.800 0.008 0.000 1.551 58 D HN 0.534 nan 8.370 nan 0.000 0.574 59 N N 1.570 120.261 118.700 -0.015 0.000 2.861 59 N HA -0.197 4.496 4.740 -0.079 0.000 0.247 59 N C 0.768 176.295 175.510 0.028 0.000 1.117 59 N CA 0.188 53.204 53.050 -0.056 0.000 0.703 59 N CB -0.199 38.173 38.487 -0.192 0.000 1.052 59 N HN 0.357 nan 8.380 nan 0.000 0.555 60 E N 0.909 121.159 120.200 0.084 0.000 2.160 60 E HA 0.080 4.382 4.350 -0.079 0.000 0.195 60 E C 0.330 176.960 176.600 0.050 0.000 0.991 60 E CA 1.192 57.664 56.400 0.121 0.000 0.810 60 E CB 0.291 30.119 29.700 0.213 0.000 0.742 60 E HN 0.515 nan 8.360 nan 0.000 0.466 61 L N 0.300 121.561 121.223 0.064 0.000 2.753 61 L HA 0.315 4.608 4.340 -0.079 0.000 0.259 61 L C -2.082 174.894 176.870 0.177 0.000 0.958 61 L CA -0.668 54.173 54.840 0.001 0.000 0.955 61 L CB 0.982 42.831 42.059 -0.350 0.000 1.317 61 L HN 0.065 nan 8.230 nan 0.000 0.436 62 L N 5.265 126.637 121.223 0.247 0.000 2.409 62 L HA 0.687 4.979 4.340 -0.079 0.000 0.272 62 L C -1.357 175.793 176.870 0.466 0.000 0.980 62 L CA -0.329 54.707 54.840 0.327 0.000 0.826 62 L CB 2.168 44.327 42.059 0.168 0.000 1.268 62 L HN 0.242 nan 8.230 nan 0.000 0.407 63 V N 5.418 125.636 119.914 0.507 0.000 2.383 63 V HA 0.425 4.497 4.120 -0.079 0.000 0.275 63 V C -0.998 175.429 176.094 0.555 0.000 1.036 63 V CA -0.382 62.245 62.300 0.544 0.000 0.889 63 V CB 1.046 33.198 31.823 0.547 0.000 0.985 63 V HN 0.701 nan 8.190 nan 0.000 0.459 64 Y N 4.029 124.538 120.300 0.348 0.000 2.524 64 Y HA 0.532 5.014 4.550 -0.113 0.000 0.347 64 Y C -0.243 175.679 175.900 0.037 0.000 1.005 64 Y CA -1.195 57.030 58.100 0.209 0.000 1.025 64 Y CB 2.021 40.654 38.460 0.288 0.000 1.275 64 Y HN 0.527 nan 8.280 nan 0.000 0.460 65 K N 4.818 124.782 120.400 -0.728 0.000 2.425 65 K HA 0.268 4.541 4.320 -0.079 0.000 0.259 65 K C 0.048 176.090 176.600 -0.931 0.000 0.978 65 K CA -0.326 55.465 56.287 -0.828 0.000 0.883 65 K CB 1.000 32.870 32.500 -1.050 0.000 1.110 65 K HN 0.855 nan 8.250 nan 0.000 0.436 66 E N 3.614 123.496 120.200 -0.530 0.000 2.042 66 E HA -0.007 4.296 4.350 -0.079 0.000 0.189 66 E C 0.232 176.640 176.600 -0.320 0.000 0.974 66 E CA 0.797 57.017 56.400 -0.299 0.000 0.806 66 E CB 0.374 30.020 29.700 -0.089 0.000 0.769 66 E HN 0.495 nan 8.360 nan 0.000 0.451 67 R N 0.095 120.378 120.500 -0.362 0.000 2.846 67 R HA 0.455 4.747 4.340 -0.079 0.000 0.263 67 R C -0.820 175.247 176.300 -0.388 0.000 1.080 67 R CA -0.854 55.052 56.100 -0.324 0.000 0.961 67 R CB 1.434 31.594 30.300 -0.233 0.000 1.231 67 R HN -0.154 nan 8.270 nan 0.000 0.465 68 V N 1.556 121.259 119.914 -0.351 0.000 2.529 68 V HA 0.196 4.269 4.120 -0.079 0.000 0.292 68 V C 1.224 177.172 176.094 -0.243 0.000 1.028 68 V CA 1.810 63.917 62.300 -0.322 0.000 1.074 68 V CB 0.663 32.260 31.823 -0.376 0.000 0.958 68 V HN 1.089 nan 8.190 nan 0.000 0.481 69 G N 3.900 112.571 108.800 -0.216 0.000 2.159 69 G HA2 -0.230 3.683 3.960 -0.079 0.000 0.256 69 G HA3 -0.230 3.683 3.960 -0.079 0.000 0.256 69 G C 0.050 174.817 174.900 -0.222 0.000 0.977 69 G CA 0.362 45.380 45.100 -0.138 0.000 0.652 69 G HN 0.738 nan 8.290 nan 0.000 0.531 70 E N -0.404 119.518 120.200 -0.462 0.000 2.241 70 E HA 0.609 4.911 4.350 -0.079 0.000 0.263 70 E C -1.186 174.971 176.600 -0.737 0.000 0.882 70 E CA -0.850 55.292 56.400 -0.430 0.000 0.769 70 E CB 1.136 30.665 29.700 -0.285 0.000 1.185 70 E HN 0.208 nan 8.360 nan 0.000 0.415 71 Y N 0.884 120.977 120.300 -0.344 0.000 2.429 71 Y HA 0.462 4.976 4.550 -0.060 0.000 0.342 71 Y C 0.132 175.814 175.900 -0.363 0.000 1.004 71 Y CA -0.545 57.263 58.100 -0.488 0.000 1.075 71 Y CB 2.421 40.279 38.460 -1.004 0.000 1.214 71 Y HN 0.289 nan 8.280 nan 0.000 0.455 72 S N 3.503 119.224 115.700 0.034 0.000 2.548 72 S HA 0.631 5.053 4.470 -0.079 0.000 0.286 72 S C -1.899 172.943 174.600 0.402 0.000 1.098 72 S CA -0.741 57.560 58.200 0.168 0.000 0.930 72 S CB 1.718 64.973 63.200 0.092 0.000 1.070 72 S HN 0.519 nan 8.310 nan 0.000 0.480 73 L N 3.155 124.547 121.223 0.281 0.000 2.439 73 L HA 0.570 4.862 4.340 -0.079 0.000 0.270 73 L C -2.188 174.692 176.870 0.016 0.000 0.972 73 L CA -0.446 54.553 54.840 0.266 0.000 0.836 73 L CB 1.108 43.304 42.059 0.229 0.000 1.255 73 L HN 0.761 nan 8.230 nan 0.000 0.404 74 Y N 5.149 125.513 120.300 0.106 0.000 2.360 74 Y HA 0.564 5.079 4.550 -0.058 0.000 0.337 74 Y C 0.305 176.170 175.900 -0.058 0.000 1.039 74 Y CA -0.714 57.401 58.100 0.024 0.000 1.109 74 Y CB 1.989 40.458 38.460 0.015 0.000 1.201 74 Y HN 0.310 nan 8.280 nan 0.000 0.458 75 I N 2.438 123.023 120.570 0.026 0.000 2.439 75 I HA 0.277 4.399 4.170 -0.079 0.000 0.285 75 I C 0.566 176.598 176.117 -0.141 0.000 1.021 75 I CA -0.905 60.293 61.300 -0.170 0.000 1.091 75 I CB 1.100 38.800 38.000 -0.498 0.000 1.242 75 I HN 0.858 nan 8.210 nan 0.000 0.439 76 G N 6.775 115.523 108.800 -0.087 0.000 2.386 76 G HA2 -0.336 3.576 3.960 -0.079 0.000 0.295 76 G HA3 -0.336 3.576 3.960 -0.079 0.000 0.295 76 G C 0.997 175.926 174.900 0.048 0.000 0.979 76 G CA 1.023 46.065 45.100 -0.096 0.000 1.193 76 G HN 0.907 nan 8.290 nan 0.000 0.508 77 R N -2.399 118.170 120.500 0.115 0.000 3.870 77 R HA -0.219 4.073 4.340 -0.079 0.000 0.463 77 R C 0.854 177.308 176.300 0.257 0.000 0.790 77 R CA 1.896 58.089 56.100 0.156 0.000 1.576 77 R CB -1.637 28.725 30.300 0.103 0.000 2.233 77 R HN 0.757 nan 8.270 nan 0.000 0.463 78 H N 1.277 120.372 119.070 0.041 0.000 2.582 78 H HA 0.326 4.834 4.556 -0.080 0.000 0.345 78 H C 0.194 175.518 175.328 -0.005 0.000 1.104 78 H CA -0.148 55.904 56.048 0.007 0.000 1.390 78 H CB 1.311 31.031 29.762 -0.070 0.000 1.461 78 H HN 0.056 nan 8.280 nan 0.000 0.551 79 K N 2.058 122.434 120.400 -0.040 0.000 2.267 79 K HA 0.518 4.790 4.320 -0.079 0.000 0.246 79 K C -1.564 174.934 176.600 -0.170 0.000 0.954 79 K CA -0.746 55.352 56.287 -0.315 0.000 0.824 79 K CB 1.793 34.010 32.500 -0.473 0.000 1.167 79 K HN 0.284 nan 8.250 nan 0.000 0.431 80 V N 2.131 121.937 119.914 -0.180 0.000 2.733 80 V HA 0.366 4.438 4.120 -0.079 0.000 0.306 80 V C -1.256 174.845 176.094 0.011 0.000 1.084 80 V CA -0.547 61.736 62.300 -0.030 0.000 0.905 80 V CB 2.390 34.242 31.823 0.049 0.000 1.010 80 V HN 0.933 nan 8.190 nan 0.000 0.424 81 T N 3.486 118.050 114.554 0.018 0.000 2.893 81 T HA 0.736 5.038 4.350 -0.079 0.000 0.293 81 T C -0.639 174.076 174.700 0.025 0.000 1.027 81 T CA -0.566 61.543 62.100 0.015 0.000 0.988 81 T CB 1.759 70.605 68.868 -0.038 0.000 1.043 81 T HN 0.878 nan 8.240 nan 0.000 0.461 82 S N 2.162 117.863 115.700 0.002 0.000 2.546 82 S HA 0.730 5.152 4.470 -0.079 0.000 0.274 82 S C -1.108 173.461 174.600 -0.052 0.000 1.121 82 S CA -1.158 57.040 58.200 -0.004 0.000 0.887 82 S CB 1.840 65.079 63.200 0.065 0.000 1.094 82 S HN 0.553 nan 8.310 nan 0.000 0.474 83 K N 0.530 120.905 120.400 -0.042 0.000 2.168 83 K HA 0.870 5.142 4.320 -0.079 0.000 0.239 83 K C -1.135 175.452 176.600 -0.022 0.000 0.999 83 K CA -0.959 55.301 56.287 -0.045 0.000 0.900 83 K CB 1.794 34.263 32.500 -0.051 0.000 1.111 83 K HN 0.499 nan 8.250 nan 0.000 0.452 84 V N 1.679 121.589 119.914 -0.006 0.000 3.098 84 V HA 0.325 4.398 4.120 -0.079 0.000 0.294 84 V C -1.631 174.469 176.094 0.011 0.000 1.351 84 V CA -0.828 61.476 62.300 0.008 0.000 0.999 84 V CB 1.826 33.676 31.823 0.045 0.000 1.104 84 V HN 0.627 nan 8.190 nan 0.000 0.438 85 I N 4.686 125.259 120.570 0.006 0.000 2.379 85 I HA 0.427 4.549 4.170 -0.079 0.000 0.290 85 I C 0.232 176.370 176.117 0.036 0.000 1.063 85 I CA 0.329 61.636 61.300 0.012 0.000 1.351 85 I CB 0.641 38.645 38.000 0.006 0.000 1.410 85 I HN 0.620 nan 8.210 nan 0.000 0.505 86 E N 6.051 126.281 120.200 0.050 0.000 2.317 86 E HA 0.392 4.694 4.350 -0.079 0.000 0.270 86 E C -1.042 175.618 176.600 0.100 0.000 0.885 86 E CA -0.998 55.453 56.400 0.084 0.000 0.760 86 E CB 2.344 32.113 29.700 0.115 0.000 1.227 86 E HN 0.412 nan 8.360 nan 0.000 0.434 87 K N 2.007 122.470 120.400 0.105 0.000 2.205 87 K HA 0.311 4.583 4.320 -0.079 0.000 0.279 87 K C -1.084 175.625 176.600 0.181 0.000 1.027 87 K CA -0.236 56.116 56.287 0.109 0.000 0.932 87 K CB 0.699 33.237 32.500 0.062 0.000 1.032 87 K HN 0.265 nan 8.250 nan 0.000 0.466 88 F N 5.193 125.159 119.950 0.028 0.000 2.539 88 F HA 0.430 4.918 4.527 -0.066 0.000 0.318 88 F C -2.191 173.630 175.800 0.035 0.000 1.135 88 F CA -2.001 56.020 58.000 0.035 0.000 0.915 88 F CB 1.068 40.081 39.000 0.021 0.000 1.176 88 F HN 0.432 nan 8.300 nan 0.000 0.440 89 P HA 0.810 nan 4.420 nan 0.000 0.284 89 P C -1.911 175.302 177.300 -0.145 0.000 1.258 89 P CA -0.516 62.151 63.100 -0.722 0.000 0.824 89 P CB 2.006 33.197 31.700 -0.847 0.000 1.038 90 A N 2.047 124.869 122.820 0.003 0.000 2.605 90 A HA 0.635 4.907 4.320 -0.079 0.000 0.294 90 A C -3.091 174.363 177.584 -0.216 0.000 1.062 90 A CA -1.198 50.781 52.037 -0.097 0.000 0.682 90 A CB 0.699 19.677 19.000 -0.037 0.000 1.278 90 A HN 0.340 nan 8.150 nan 0.000 0.410 91 P HA 0.445 nan 4.420 nan 0.000 0.272 91 P C -0.800 176.455 177.300 -0.074 0.000 1.230 91 P CA -0.176 62.609 63.100 -0.525 0.000 0.788 91 P CB 1.035 32.426 31.700 -0.514 0.000 0.949 92 V N 1.289 121.241 119.914 0.063 0.000 3.012 92 V HA 0.440 4.513 4.120 -0.079 0.000 0.307 92 V C -1.688 174.518 176.094 0.186 0.000 1.166 92 V CA -0.645 61.736 62.300 0.136 0.000 0.974 92 V CB 2.047 33.944 31.823 0.122 0.000 1.040 92 V HN 0.635 nan 8.190 nan 0.000 0.428 93 H N 5.209 124.323 119.070 0.072 0.000 2.459 93 H HA 0.786 5.295 4.556 -0.078 0.000 0.332 93 H C -0.924 174.310 175.328 -0.156 0.000 1.094 93 H CA -0.424 55.643 56.048 0.032 0.000 1.224 93 H CB 1.440 31.311 29.762 0.183 0.000 1.449 93 H HN 0.680 nan 8.280 nan 0.000 0.484 94 I N 4.864 124.908 120.570 -0.877 0.000 2.545 94 I HA 0.340 4.463 4.170 -0.079 0.000 0.292 94 I C -0.835 174.879 176.117 -0.672 0.000 1.040 94 I CA -0.713 60.160 61.300 -0.711 0.000 1.068 94 I CB 1.829 39.332 38.000 -0.828 0.000 1.251 94 I HN 0.550 nan 8.210 nan 0.000 0.424 95 c N 5.021 123.481 118.600 -0.234 0.000 2.609 95 c HA 0.781 5.303 4.570 -0.079 0.000 0.313 95 c C -0.420 173.680 174.090 0.017 0.000 1.175 95 c CA -0.625 55.651 56.329 -0.090 0.000 1.434 95 c CB 2.042 44.515 42.510 -0.061 0.000 2.005 95 c HN 0.589 nan 8.230 nan 0.000 0.471 96 V N 3.328 123.203 119.914 -0.065 0.000 2.971 96 V HA 0.950 5.023 4.120 -0.079 0.000 0.309 96 V C -0.743 175.239 176.094 -0.187 0.000 1.130 96 V CA 0.084 62.209 62.300 -0.292 0.000 0.964 96 V CB 2.505 33.973 31.823 -0.591 0.000 1.029 96 V HN 1.156 nan 8.190 nan 0.000 0.427 97 S N 4.417 119.951 115.700 -0.276 0.000 2.550 97 S HA 0.800 5.223 4.470 -0.079 0.000 0.270 97 S C -1.671 172.718 174.600 -0.353 0.000 1.145 97 S CA -0.669 57.289 58.200 -0.404 0.000 0.852 97 S CB 1.759 64.822 63.200 -0.230 0.000 1.119 97 S HN 1.461 nan 8.310 nan 0.000 0.465 98 W N 1.134 121.943 121.300 -0.819 0.000 3.127 98 W HA 0.678 5.290 4.660 -0.079 0.000 0.330 98 W C -1.753 174.586 176.519 -0.301 0.000 1.187 98 W CA -0.374 56.694 57.345 -0.461 0.000 1.198 98 W CB 1.570 30.818 29.460 -0.354 0.000 1.408 98 W HN 0.854 nan 8.180 nan 0.000 0.529 99 E N 2.812 122.440 120.200 -0.953 0.000 2.218 99 E HA 0.174 4.476 4.350 -0.079 0.000 0.263 99 E C 0.288 176.092 176.600 -1.327 0.000 0.879 99 E CA -0.221 55.664 56.400 -0.857 0.000 0.762 99 E CB 2.487 31.918 29.700 -0.448 0.000 1.166 99 E HN 0.451 nan 8.360 nan 0.000 0.415 100 S N 2.486 117.493 115.700 -1.156 0.000 2.348 100 S HA -0.207 4.216 4.470 -0.079 0.000 0.221 100 S C 2.039 176.451 174.600 -0.314 0.000 1.033 100 S CA 2.250 60.009 58.200 -0.734 0.000 1.010 100 S CB -0.113 63.046 63.200 -0.068 0.000 0.891 100 S HN 0.602 nan 8.310 nan 0.000 0.442 101 S N 1.413 116.987 115.700 -0.209 0.000 2.389 101 S HA -0.215 4.208 4.470 -0.079 0.000 0.229 101 S C 2.153 176.681 174.600 -0.121 0.000 1.048 101 S CA 3.002 61.134 58.200 -0.114 0.000 1.117 101 S CB -1.296 61.848 63.200 -0.093 0.000 1.020 101 S HN 0.872 nan 8.310 nan 0.000 0.430 102 S N -0.269 115.331 115.700 -0.168 0.000 2.446 102 S HA 0.370 4.792 4.470 -0.079 0.000 0.225 102 S C 1.856 176.392 174.600 -0.106 0.000 1.016 102 S CA 1.034 59.163 58.200 -0.118 0.000 0.943 102 S CB -0.723 62.408 63.200 -0.114 0.000 0.786 102 S HN 1.882 nan 8.310 nan 0.000 0.508 103 G N 0.983 109.654 108.800 -0.215 0.000 2.157 103 G HA2 -0.217 3.695 3.960 -0.079 0.000 0.248 103 G HA3 -0.217 3.695 3.960 -0.079 0.000 0.248 103 G C 0.008 174.924 174.900 0.026 0.000 0.979 103 G CA 0.173 45.233 45.100 -0.067 0.000 0.650 103 G HN 0.584 nan 8.290 nan 0.000 0.529 104 I N 1.617 122.126 120.570 -0.102 0.000 2.416 104 I HA 0.505 4.628 4.170 -0.079 0.000 0.288 104 I C 0.787 176.931 176.117 0.045 0.000 1.051 104 I CA 0.118 61.415 61.300 -0.005 0.000 1.375 104 I CB 1.400 39.375 38.000 -0.042 0.000 1.407 104 I HN 0.309 nan 8.210 nan 0.000 0.516 105 A N 6.777 129.682 122.820 0.142 0.000 2.318 105 A HA 0.654 4.926 4.320 -0.079 0.000 0.324 105 A C -0.568 177.017 177.584 0.002 0.000 1.170 105 A CA -0.544 51.558 52.037 0.109 0.000 0.810 105 A CB 0.798 19.891 19.000 0.154 0.000 1.198 105 A HN 0.784 nan 8.150 nan 0.000 0.484 106 E N 1.801 121.963 120.200 -0.063 0.000 2.234 106 E HA 0.680 4.982 4.350 -0.079 0.000 0.266 106 E C -1.674 174.879 176.600 -0.078 0.000 0.877 106 E CA -0.500 55.877 56.400 -0.038 0.000 0.758 106 E CB 1.555 31.277 29.700 0.036 0.000 1.170 106 E HN 0.399 nan 8.360 nan 0.000 0.415 107 F N 1.653 121.571 119.950 -0.053 0.000 2.432 107 F HA 0.555 5.053 4.527 -0.049 0.000 0.329 107 F C -0.739 174.952 175.800 -0.182 0.000 1.076 107 F CA -0.429 57.551 58.000 -0.035 0.000 1.018 107 F CB 1.326 40.273 39.000 -0.089 0.000 1.201 107 F HN 0.473 nan 8.300 nan 0.000 0.489 108 W N 4.583 125.920 121.300 0.061 0.000 2.830 108 W HA 0.542 5.157 4.660 -0.074 0.000 0.335 108 W C -1.582 174.854 176.519 -0.140 0.000 1.043 108 W CA -0.541 56.770 57.345 -0.057 0.000 1.239 108 W CB 1.183 30.595 29.460 -0.080 0.000 1.378 108 W HN -0.035 nan 8.180 nan 0.000 0.456 109 I N 4.454 125.016 120.570 -0.014 0.000 2.378 109 I HA 0.186 4.309 4.170 -0.079 0.000 0.291 109 I C 0.302 176.334 176.117 -0.141 0.000 0.992 109 I CA -1.237 59.986 61.300 -0.127 0.000 1.154 109 I CB 1.229 39.126 38.000 -0.172 0.000 1.315 109 I HN 0.524 nan 8.210 nan 0.000 0.448 110 N N 5.172 123.747 118.700 -0.208 0.000 2.698 110 N HA -0.227 4.465 4.740 -0.079 0.000 0.258 110 N C 1.147 176.158 175.510 -0.832 0.000 0.978 110 N CA 1.182 53.946 53.050 -0.476 0.000 0.777 110 N CB -0.885 37.570 38.487 -0.053 0.000 0.907 110 N HN 1.130 nan 8.380 nan 0.000 0.543 111 G N -1.837 106.455 108.800 -0.848 0.000 2.155 111 G HA2 -0.326 3.587 3.960 -0.079 0.000 0.257 111 G HA3 -0.326 3.587 3.960 -0.079 0.000 0.257 111 G C 0.109 175.047 174.900 0.063 0.000 0.983 111 G CA 0.829 45.710 45.100 -0.365 0.000 0.676 111 G HN 0.525 nan 8.290 nan 0.000 0.528 112 T N 3.400 117.962 114.554 0.013 0.000 2.772 112 T HA 0.557 4.859 4.350 -0.079 0.000 0.288 112 T C -2.198 172.357 174.700 -0.241 0.000 0.994 112 T CA -0.895 61.177 62.100 -0.048 0.000 0.951 112 T CB 2.713 71.537 68.868 -0.073 0.000 0.933 112 T HN 0.171 nan 8.240 nan 0.000 0.447 113 P HA 0.186 nan 4.420 nan 0.000 0.268 113 P C -0.398 176.552 177.300 -0.582 0.000 1.204 113 P CA -0.263 62.131 63.100 -1.177 0.000 0.768 113 P CB 0.933 31.812 31.700 -1.369 0.000 0.842 114 L N 2.514 123.445 121.223 -0.487 0.000 2.544 114 L HA 0.394 4.686 4.340 -0.079 0.000 0.256 114 L C 0.568 177.326 176.870 -0.186 0.000 1.097 114 L CA -1.498 53.206 54.840 -0.227 0.000 0.812 114 L CB 0.753 42.758 42.059 -0.089 0.000 1.440 114 L HN 0.073 nan 8.230 nan 0.000 0.496 115 V N 1.449 121.306 119.914 -0.095 0.000 2.415 115 V HA 0.042 4.115 4.120 -0.079 0.000 0.267 115 V C 0.430 176.508 176.094 -0.028 0.000 1.042 115 V CA -0.397 61.863 62.300 -0.067 0.000 1.000 115 V CB 0.164 31.962 31.823 -0.042 0.000 1.015 115 V HN 0.598 nan 8.190 nan 0.000 0.478 116 K N 4.569 124.943 120.400 -0.043 0.000 2.508 116 K HA 0.163 4.436 4.320 -0.079 0.000 0.273 116 K C -0.093 176.520 176.600 0.022 0.000 0.964 116 K CA 0.235 56.516 56.287 -0.009 0.000 0.948 116 K CB 0.288 32.775 32.500 -0.022 0.000 0.917 116 K HN 0.479 nan 8.250 nan 0.000 0.512 117 K N 0.009 120.438 120.400 0.048 0.000 2.536 117 K HA 0.408 4.680 4.320 -0.079 0.000 0.269 117 K C -0.490 176.159 176.600 0.082 0.000 0.965 117 K CA -0.847 55.477 56.287 0.061 0.000 0.860 117 K CB 2.174 34.722 32.500 0.080 0.000 1.423 117 K HN 0.790 nan 8.250 nan 0.000 0.438 118 G N 0.502 109.352 108.800 0.083 0.000 2.400 118 G HA2 0.726 4.638 3.960 -0.079 0.000 0.333 118 G HA3 0.726 4.638 3.960 -0.079 0.000 0.333 118 G C -1.421 173.569 174.900 0.151 0.000 1.143 118 G CA -0.371 44.796 45.100 0.111 0.000 0.914 118 G HN 0.370 nan 8.290 nan 0.000 0.480 119 L N 0.616 121.979 121.223 0.233 0.000 2.643 119 L HA 0.536 4.828 4.340 -0.079 0.000 0.257 119 L C 0.052 177.125 176.870 0.339 0.000 0.922 119 L CA -0.760 54.222 54.840 0.237 0.000 0.909 119 L CB 1.698 43.863 42.059 0.177 0.000 1.424 119 L HN 0.556 nan 8.230 nan 0.000 0.422 120 R N 2.704 123.293 120.500 0.147 0.000 3.109 120 R HA -0.215 4.078 4.340 -0.079 0.000 0.241 120 R C -0.219 176.301 176.300 0.365 0.000 0.882 120 R CA 0.852 57.016 56.100 0.106 0.000 0.604 120 R CB -1.365 28.882 30.300 -0.088 0.000 1.040 120 R HN 0.860 nan 8.270 nan 0.000 0.480 121 Q N -0.084 119.849 119.800 0.221 0.000 2.311 121 Q HA 0.233 4.526 4.340 -0.079 0.000 0.272 121 Q C 1.372 177.447 176.000 0.124 0.000 1.012 121 Q CA 1.316 57.211 55.803 0.154 0.000 0.891 121 Q CB 0.407 29.189 28.738 0.072 0.000 1.201 121 Q HN 0.603 nan 8.270 nan 0.000 0.391 122 G N 2.981 111.830 108.800 0.082 0.000 2.267 122 G HA2 -0.371 3.541 3.960 -0.079 0.000 0.257 122 G HA3 -0.371 3.541 3.960 -0.079 0.000 0.257 122 G C -0.163 174.684 174.900 -0.088 0.000 0.998 122 G CA 0.475 45.568 45.100 -0.012 0.000 0.620 122 G HN 0.734 nan 8.290 nan 0.000 0.529 123 Y N 0.894 121.201 120.300 0.012 0.000 2.385 123 Y HA 0.579 5.083 4.550 -0.076 0.000 0.346 123 Y C 0.227 176.295 175.900 0.280 0.000 1.270 123 Y CA -0.178 57.940 58.100 0.031 0.000 1.472 123 Y CB 0.300 38.837 38.460 0.129 0.000 1.354 123 Y HN 0.105 nan 8.280 nan 0.000 0.611 124 F N 2.598 122.188 119.950 -0.601 0.000 2.563 124 F HA 0.488 4.966 4.527 -0.081 0.000 0.316 124 F C -0.790 174.657 175.800 -0.588 0.000 1.076 124 F CA -1.560 56.252 58.000 -0.313 0.000 0.921 124 F CB 1.794 40.678 39.000 -0.193 0.000 1.209 124 F HN 0.074 nan 8.300 nan 0.000 0.462 125 V N 1.897 121.872 119.914 0.102 0.000 2.546 125 V HA 0.101 4.173 4.120 -0.079 0.000 0.284 125 V C 0.134 176.289 176.094 0.102 0.000 1.050 125 V CA -0.467 61.884 62.300 0.085 0.000 0.981 125 V CB 1.282 33.142 31.823 0.062 0.000 0.990 125 V HN 0.657 nan 8.190 nan 0.000 0.474 126 E N 2.718 123.004 120.200 0.142 0.000 2.458 126 E HA 0.158 4.461 4.350 -0.079 0.000 0.264 126 E C 0.882 177.586 176.600 0.173 0.000 1.097 126 E CA 0.866 57.355 56.400 0.148 0.000 0.973 126 E CB 0.807 30.607 29.700 0.166 0.000 0.963 126 E HN 0.760 nan 8.360 nan 0.000 0.451 127 A N 3.169 126.061 122.820 0.120 0.000 2.169 127 A HA 0.025 4.297 4.320 -0.079 0.000 0.210 127 A C 0.325 177.954 177.584 0.076 0.000 1.168 127 A CA 0.255 52.352 52.037 0.100 0.000 0.813 127 A CB 0.293 19.332 19.000 0.065 0.000 0.861 127 A HN 0.422 nan 8.150 nan 0.000 0.481 128 Q N 1.284 121.128 119.800 0.073 0.000 2.916 128 Q HA 0.228 4.520 4.340 -0.079 0.000 0.314 128 Q C -2.683 173.332 176.000 0.025 0.000 1.194 128 Q CA -1.911 53.925 55.803 0.054 0.000 1.079 128 Q CB 0.863 29.646 28.738 0.075 0.000 1.322 128 Q HN 0.470 nan 8.270 nan 0.000 0.500 129 P HA 0.069 nan 4.420 nan 0.000 0.271 129 P C -0.456 176.650 177.300 -0.324 0.000 1.216 129 P CA -0.195 62.691 63.100 -0.357 0.000 0.776 129 P CB 0.939 32.174 31.700 -0.774 0.000 0.881 130 K N 3.628 123.765 120.400 -0.438 0.000 2.483 130 K HA 0.480 4.753 4.320 -0.079 0.000 0.256 130 K C -1.094 175.247 176.600 -0.432 0.000 0.961 130 K CA -0.508 55.528 56.287 -0.419 0.000 0.873 130 K CB 0.183 32.270 32.500 -0.688 0.000 1.107 130 K HN 0.327 nan 8.250 nan 0.000 0.432 131 I N 5.877 126.230 120.570 -0.362 0.000 2.330 131 I HA 0.299 4.422 4.170 -0.079 0.000 0.289 131 I C -0.325 175.610 176.117 -0.304 0.000 1.001 131 I CA -1.203 59.857 61.300 -0.401 0.000 1.193 131 I CB 1.576 39.360 38.000 -0.360 0.000 1.345 131 I HN 0.481 nan 8.210 nan 0.000 0.461 132 V N 5.690 125.412 119.914 -0.321 0.000 2.815 132 V HA 0.686 4.759 4.120 -0.079 0.000 0.314 132 V C -1.192 174.734 176.094 -0.279 0.000 1.064 132 V CA -0.734 61.451 62.300 -0.192 0.000 0.952 132 V CB 2.222 34.002 31.823 -0.072 0.000 1.020 132 V HN 0.543 nan 8.190 nan 0.000 0.439 133 L N 3.971 125.089 121.223 -0.174 0.000 2.365 133 L HA 0.948 5.240 4.340 -0.079 0.000 0.273 133 L C 0.864 177.586 176.870 -0.246 0.000 1.000 133 L CA 1.249 55.957 54.840 -0.219 0.000 0.819 133 L CB 1.563 43.555 42.059 -0.110 0.000 1.284 133 L HN 1.328 nan 8.230 nan 0.000 0.418 134 G N 1.834 110.314 108.800 -0.534 0.000 2.217 134 G HA2 -0.153 3.759 3.960 -0.079 0.000 0.246 134 G HA3 -0.153 3.759 3.960 -0.079 0.000 0.246 134 G C 0.126 174.847 174.900 -0.300 0.000 0.990 134 G CA -0.009 44.699 45.100 -0.654 0.000 0.627 134 G HN 0.517 nan 8.290 nan 0.000 0.522 135 Q N -0.337 119.267 119.800 -0.327 0.000 2.418 135 Q HA 0.465 4.757 4.340 -0.079 0.000 0.282 135 Q C -1.182 174.678 176.000 -0.234 0.000 1.044 135 Q CA -0.692 54.865 55.803 -0.410 0.000 0.813 135 Q CB 1.890 29.926 28.738 -1.170 0.000 1.428 135 Q HN 0.447 nan 8.270 nan 0.000 0.402 136 E N 1.902 122.057 120.200 -0.075 0.000 2.014 136 E HA 0.167 4.470 4.350 -0.079 0.000 0.275 136 E C -0.655 176.007 176.600 0.103 0.000 0.997 136 E CA -0.059 56.354 56.400 0.020 0.000 0.804 136 E CB 0.721 30.456 29.700 0.058 0.000 1.090 136 E HN 0.350 nan 8.360 nan 0.000 0.401 137 Q N 2.664 122.520 119.800 0.094 0.000 2.450 137 Q HA -0.100 4.193 4.340 -0.079 0.000 0.294 137 Q C 0.037 176.065 176.000 0.047 0.000 1.129 137 Q CA 0.973 56.855 55.803 0.131 0.000 0.970 137 Q CB 0.733 29.474 28.738 0.005 0.000 1.294 137 Q HN 0.658 nan 8.270 nan 0.000 0.453 138 D N -1.377 119.021 120.400 -0.004 0.000 2.954 138 D HA 0.002 4.594 4.640 -0.079 0.000 0.266 138 D C 1.415 177.698 176.300 -0.028 0.000 1.277 138 D CA 0.914 54.897 54.000 -0.028 0.000 1.130 138 D CB 0.251 41.026 40.800 -0.043 0.000 1.440 138 D HN 0.522 nan 8.370 nan 0.000 0.427 139 S N -0.330 115.345 115.700 -0.041 0.000 2.371 139 S HA -0.054 4.369 4.470 -0.079 0.000 0.219 139 S C 1.571 176.229 174.600 0.096 0.000 1.040 139 S CA 0.729 58.932 58.200 0.005 0.000 0.958 139 S CB 0.266 63.455 63.200 -0.019 0.000 0.860 139 S HN 0.392 nan 8.310 nan 0.000 0.487 140 Y N 0.690 120.949 120.300 -0.068 0.000 2.466 140 Y HA 0.442 4.945 4.550 -0.078 0.000 0.285 140 Y C 0.779 176.648 175.900 -0.052 0.000 1.088 140 Y CA 0.091 58.161 58.100 -0.049 0.000 1.039 140 Y CB 0.599 39.030 38.460 -0.048 0.000 1.363 140 Y HN 0.375 nan 8.280 nan 0.000 0.570 141 G N 0.560 109.254 108.800 -0.177 0.000 5.005 141 G HA2 0.454 4.366 3.960 -0.079 0.000 0.222 141 G HA3 0.454 4.366 3.960 -0.079 0.000 0.222 141 G C -0.092 174.661 174.900 -0.244 0.000 1.437 141 G CA 0.181 45.148 45.100 -0.222 0.000 0.894 141 G HN 0.770 nan 8.290 nan 0.000 0.394 142 G N -0.290 108.281 108.800 -0.382 0.000 2.846 142 G HA2 0.583 4.496 3.960 -0.079 0.000 0.299 142 G HA3 0.583 4.496 3.960 -0.079 0.000 0.299 142 G C -0.730 173.689 174.900 -0.802 0.000 1.242 142 G CA -0.541 44.049 45.100 -0.850 0.000 0.800 142 G HN 0.591 nan 8.290 nan 0.000 0.538 143 K N -0.336 119.666 120.400 -0.663 0.000 4.856 143 K HA -0.144 4.128 4.320 -0.079 0.000 0.306 143 K C -1.077 175.372 176.600 -0.251 0.000 0.895 143 K CA 0.546 56.625 56.287 -0.347 0.000 0.963 143 K CB -1.483 30.912 32.500 -0.175 0.000 1.737 143 K HN 0.281 nan 8.250 nan 0.000 0.424 144 F N 0.985 120.905 119.950 -0.050 0.000 2.411 144 F HA 0.197 4.677 4.527 -0.080 0.000 0.350 144 F C 1.220 177.014 175.800 -0.010 0.000 1.114 144 F CA -1.389 56.584 58.000 -0.045 0.000 1.135 144 F CB 0.805 39.771 39.000 -0.057 0.000 1.120 144 F HN 0.121 nan 8.300 nan 0.000 0.495 145 D N 2.111 122.643 120.400 0.220 0.000 2.277 145 D HA 0.355 4.947 4.640 -0.079 0.000 0.249 145 D C 1.272 177.640 176.300 0.113 0.000 1.134 145 D CA -0.042 54.034 54.000 0.127 0.000 0.863 145 D CB 1.218 42.074 40.800 0.093 0.000 1.143 145 D HN 0.642 nan 8.370 nan 0.000 0.458 146 R N 2.042 122.598 120.500 0.092 0.000 2.092 146 R HA -0.082 4.210 4.340 -0.079 0.000 0.231 146 R C 2.120 178.463 176.300 0.071 0.000 1.119 146 R CA 1.825 57.971 56.100 0.077 0.000 0.970 146 R CB -1.346 nan 30.300 nan 0.000 0.864 146 R HN 0.544 nan 8.270 nan 0.000 0.440 147 S N 1.008 116.752 115.700 0.075 0.000 2.440 147 S HA -0.127 4.296 4.470 -0.079 0.000 0.238 147 S C 1.386 176.056 174.600 0.116 0.000 1.010 147 S CA 1.243 59.492 58.200 0.081 0.000 0.972 147 S CB 0.033 63.279 63.200 0.076 0.000 0.774 147 S HN 0.691 nan 8.310 nan 0.000 0.501 148 Q N 0.913 120.792 119.800 0.131 0.000 2.247 148 Q HA 0.198 4.491 4.340 -0.079 0.000 0.211 148 Q C 0.349 176.445 176.000 0.160 0.000 0.861 148 Q CA -0.085 55.833 55.803 0.193 0.000 0.949 148 Q CB 0.268 29.131 28.738 0.208 0.000 1.115 148 Q HN 0.570 nan 8.270 nan 0.000 0.507 149 S N 0.395 116.150 115.700 0.091 0.000 2.564 149 S HA 0.328 4.750 4.470 -0.079 0.000 0.278 149 S C -0.218 174.397 174.600 0.026 0.000 1.333 149 S CA -0.698 57.526 58.200 0.039 0.000 1.048 149 S CB 0.672 63.883 63.200 0.018 0.000 0.900 149 S HN 0.212 nan 8.310 nan 0.000 0.505 150 F N 2.803 122.636 119.950 -0.196 0.000 2.412 150 F HA 0.577 5.053 4.527 -0.086 0.000 0.348 150 F C -0.640 174.988 175.800 -0.288 0.000 1.102 150 F CA -0.611 57.187 58.000 -0.336 0.000 1.196 150 F CB 0.828 39.536 39.000 -0.486 0.000 1.144 150 F HN 0.440 nan 8.300 nan 0.000 0.541 151 V N 6.180 125.423 119.914 -1.118 0.000 2.482 151 V HA 0.826 4.899 4.120 -0.079 0.000 0.295 151 V C 0.056 175.537 176.094 -1.021 0.000 1.026 151 V CA 0.219 62.102 62.300 -0.694 0.000 0.856 151 V CB 0.584 32.167 31.823 -0.400 0.000 1.001 151 V HN 1.224 nan 8.190 nan 0.000 0.424 152 G N 4.998 113.477 108.800 -0.534 0.000 2.366 152 G HA2 0.156 4.068 3.960 -0.079 0.000 0.190 152 G HA3 0.156 4.068 3.960 -0.079 0.000 0.190 152 G C -1.284 173.802 174.900 0.310 0.000 1.299 152 G CA -0.592 44.336 45.100 -0.287 0.000 1.056 152 G HN 0.537 nan 8.290 nan 0.000 0.468 153 E N -0.298 120.187 120.200 0.475 0.000 2.248 153 E HA 0.681 4.984 4.350 -0.079 0.000 0.267 153 E C -0.957 176.084 176.600 0.735 0.000 0.877 153 E CA -0.625 56.176 56.400 0.670 0.000 0.759 153 E CB 2.659 32.797 29.700 0.730 0.000 1.182 153 E HN 0.439 nan 8.360 nan 0.000 0.418 154 I N 1.473 122.414 120.570 0.620 0.000 2.582 154 I HA 0.673 4.795 4.170 -0.079 0.000 0.292 154 I C 0.086 176.347 176.117 0.240 0.000 1.066 154 I CA -0.681 60.849 61.300 0.384 0.000 1.053 154 I CB 2.229 40.286 38.000 0.094 0.000 1.241 154 I HN 0.658 nan 8.210 nan 0.000 0.421 155 G N 2.112 110.900 108.800 -0.021 0.000 2.645 155 G HA2 0.429 4.341 3.960 -0.079 0.000 0.292 155 G HA3 0.429 4.341 3.960 -0.079 0.000 0.292 155 G C -1.420 172.905 174.900 -0.958 0.000 1.415 155 G CA -0.549 44.151 45.100 -0.666 0.000 0.785 155 G HN 0.530 nan 8.290 nan 0.000 0.483 156 D N -0.977 118.368 120.400 -1.757 0.000 2.802 156 D HA -0.136 4.456 4.640 -0.079 0.000 0.229 156 D C -0.054 176.052 176.300 -0.324 0.000 1.203 156 D CA 0.585 54.054 54.000 -0.884 0.000 0.712 156 D CB -0.519 40.206 40.800 -0.125 0.000 0.973 156 D HN 0.351 nan 8.370 nan 0.000 0.407 157 L N 1.272 122.108 121.223 -0.644 0.000 2.275 157 L HA 0.521 4.813 4.340 -0.079 0.000 0.288 157 L C -0.934 175.813 176.870 -0.204 0.000 1.046 157 L CA -0.688 54.092 54.840 -0.100 0.000 0.805 157 L CB 0.468 42.514 42.059 -0.022 0.000 1.193 157 L HN 0.110 nan 8.230 nan 0.000 0.426 158 Y N 4.894 125.208 120.300 0.023 0.000 2.562 158 Y HA 0.670 5.171 4.550 -0.081 0.000 0.345 158 Y C -0.209 175.447 175.900 -0.407 0.000 1.045 158 Y CA -0.774 57.163 58.100 -0.272 0.000 1.028 158 Y CB 2.063 40.208 38.460 -0.524 0.000 1.297 158 Y HN 0.587 nan 8.280 nan 0.000 0.463 159 M N 2.988 122.341 119.600 -0.412 0.000 2.277 159 M HA 0.419 4.851 4.480 -0.079 0.000 0.282 159 M C -2.285 173.900 176.300 -0.191 0.000 1.074 159 M CA -0.286 54.924 55.300 -0.150 0.000 0.954 159 M CB 1.809 34.453 32.600 0.073 0.000 1.672 159 M HN 0.719 nan 8.290 nan 0.000 0.471 160 W N 2.848 124.273 121.300 0.208 0.000 2.639 160 W HA 0.306 4.917 4.660 -0.083 0.000 0.347 160 W C 0.153 176.788 176.519 0.192 0.000 1.067 160 W CA -0.436 57.009 57.345 0.166 0.000 1.218 160 W CB 1.361 30.886 29.460 0.108 0.000 1.393 160 W HN 0.668 nan 8.180 nan 0.000 0.557 161 D N -0.060 120.563 120.400 0.372 0.000 2.538 161 D HA 0.043 4.635 4.640 -0.079 0.000 0.234 161 D C 0.246 176.682 176.300 0.227 0.000 1.191 161 D CA 0.089 54.261 54.000 0.286 0.000 0.828 161 D CB -0.107 40.811 40.800 0.197 0.000 0.981 161 D HN 0.192 nan 8.370 nan 0.000 0.490 162 S N -1.933 113.903 115.700 0.226 0.000 2.776 162 S HA 0.562 4.984 4.470 -0.079 0.000 0.292 162 S C -0.867 173.749 174.600 0.026 0.000 1.187 162 S CA -0.914 57.342 58.200 0.094 0.000 0.834 162 S CB 1.544 64.777 63.200 0.054 0.000 1.199 162 S HN -0.088 nan 8.310 nan 0.000 0.514 163 V N 2.194 122.070 119.914 -0.064 0.000 2.294 163 V HA 0.388 4.461 4.120 -0.079 0.000 0.272 163 V C -0.639 175.348 176.094 -0.179 0.000 1.027 163 V CA -0.564 61.659 62.300 -0.129 0.000 0.823 163 V CB 0.258 32.000 31.823 -0.136 0.000 1.030 163 V HN 0.694 nan 8.190 nan 0.000 0.457 164 L N 9.351 130.408 121.223 -0.277 0.000 2.490 164 L HA 0.256 4.549 4.340 -0.079 0.000 0.274 164 L C -1.434 175.246 176.870 -0.317 0.000 1.201 164 L CA -0.643 53.962 54.840 -0.392 0.000 0.869 164 L CB 0.012 41.678 42.059 -0.655 0.000 1.123 164 L HN 0.429 nan 8.230 nan 0.000 0.484 165 P HA 0.204 nan 4.420 nan 0.000 0.274 165 P C -2.315 174.813 177.300 -0.287 0.000 1.256 165 P CA -1.542 61.433 63.100 -0.209 0.000 0.795 165 P CB 0.191 31.797 31.700 -0.157 0.000 1.038 166 P HA -0.197 nan 4.420 nan 0.000 0.217 166 P C 1.231 178.345 177.300 -0.309 0.000 1.148 166 P CA 1.641 64.553 63.100 -0.312 0.000 0.828 166 P CB 0.012 31.699 31.700 -0.021 0.000 0.783 167 E N -0.694 119.382 120.200 -0.207 0.000 2.031 167 E HA -0.161 4.141 4.350 -0.079 0.000 0.193 167 E C 1.838 178.307 176.600 -0.220 0.000 0.994 167 E CA 1.198 57.494 56.400 -0.172 0.000 0.800 167 E CB -0.986 28.638 29.700 -0.127 0.000 0.752 167 E HN 0.281 nan 8.360 nan 0.000 0.447 168 N N 0.251 118.786 118.700 -0.276 0.000 2.309 168 N HA -0.077 4.615 4.740 -0.079 0.000 0.182 168 N C 1.886 177.177 175.510 -0.365 0.000 1.018 168 N CA 0.736 53.596 53.050 -0.316 0.000 0.876 168 N CB -0.070 38.178 38.487 -0.397 0.000 0.972 168 N HN 0.204 nan 8.380 nan 0.000 0.434 169 I N 1.297 121.592 120.570 -0.458 0.000 2.113 169 I HA -0.240 3.882 4.170 -0.079 0.000 0.238 169 I C 2.080 178.020 176.117 -0.295 0.000 1.070 169 I CA 0.972 61.980 61.300 -0.488 0.000 1.332 169 I CB -0.293 37.158 38.000 -0.915 0.000 1.044 169 I HN 0.030 nan 8.210 nan 0.000 0.402 170 L N -0.230 120.833 121.223 -0.268 0.000 2.261 170 L HA -0.230 4.063 4.340 -0.079 0.000 0.216 170 L C 2.608 179.432 176.870 -0.077 0.000 1.114 170 L CA 0.963 55.750 54.840 -0.089 0.000 0.777 170 L CB -0.556 41.473 42.059 -0.051 0.000 0.910 170 L HN 0.252 nan 8.230 nan 0.000 0.440 171 S N -0.586 115.035 115.700 -0.131 0.000 2.406 171 S HA -0.047 4.375 4.470 -0.079 0.000 0.228 171 S C 2.105 176.636 174.600 -0.115 0.000 1.020 171 S CA 0.994 59.124 58.200 -0.115 0.000 0.965 171 S CB 0.081 63.208 63.200 -0.122 0.000 0.798 171 S HN 0.469 nan 8.310 nan 0.000 0.488 172 A N 0.027 122.777 122.820 -0.117 0.000 1.898 172 A HA -0.027 4.245 4.320 -0.079 0.000 0.216 172 A C 1.973 179.449 177.584 -0.179 0.000 1.181 172 A CA 1.428 53.418 52.037 -0.078 0.000 0.620 172 A CB -0.981 18.057 19.000 0.062 0.000 0.819 172 A HN 0.684 nan 8.150 nan 0.000 0.442 173 Y N 0.679 120.689 120.300 -0.483 0.000 2.293 173 Y HA -0.119 4.386 4.550 -0.074 0.000 0.291 173 Y C 2.146 177.848 175.900 -0.329 0.000 1.137 173 Y CA 1.940 59.618 58.100 -0.703 0.000 1.202 173 Y CB -0.424 37.730 38.460 -0.511 0.000 0.990 173 Y HN 0.442 nan 8.280 nan 0.000 0.537 174 Q N -0.821 118.818 119.800 -0.267 0.000 2.472 174 Q HA 0.152 4.445 4.340 -0.079 0.000 0.208 174 Q C 1.556 177.435 176.000 -0.202 0.000 0.958 174 Q CA 0.715 56.349 55.803 -0.281 0.000 0.932 174 Q CB 0.140 28.777 28.738 -0.168 0.000 1.007 174 Q HN 0.720 nan 8.270 nan 0.000 0.508 175 G N -0.065 108.636 108.800 -0.164 0.000 2.307 175 G HA2 -0.194 3.718 3.960 -0.079 0.000 0.210 175 G HA3 -0.194 3.718 3.960 -0.079 0.000 0.210 175 G C 0.435 175.296 174.900 -0.064 0.000 1.005 175 G CA 0.002 45.044 45.100 -0.098 0.000 0.634 175 G HN 0.267 nan 8.290 nan 0.000 0.496 176 T N 4.702 119.211 114.554 -0.075 0.000 3.281 176 T HA 0.548 4.850 4.350 -0.079 0.000 0.359 176 T C -2.328 172.326 174.700 -0.076 0.000 1.459 176 T CA -0.717 61.349 62.100 -0.057 0.000 1.114 176 T CB 1.897 70.737 68.868 -0.047 0.000 1.162 176 T HN 0.372 nan 8.240 nan 0.000 0.665 177 P HA 0.228 nan 4.420 nan 0.000 0.275 177 P C -0.093 177.206 177.300 -0.001 0.000 1.228 177 P CA -0.849 62.173 63.100 -0.129 0.000 0.786 177 P CB 0.820 32.208 31.700 -0.521 0.000 0.927 178 L N 5.253 126.532 121.223 0.094 0.000 2.416 178 L HA 0.313 4.606 4.340 -0.079 0.000 0.272 178 L C -2.245 174.870 176.870 0.407 0.000 1.161 178 L CA -1.837 53.093 54.840 0.151 0.000 0.845 178 L CB -0.617 41.435 42.059 -0.012 0.000 1.119 178 L HN 0.260 nan 8.230 nan 0.000 0.464 179 P HA 0.044 nan 4.420 nan 0.000 0.258 179 P C -1.133 176.382 177.300 0.358 0.000 1.172 179 P CA 0.286 63.547 63.100 0.268 0.000 0.762 179 P CB 0.178 31.982 31.700 0.174 0.000 0.764 180 A N 3.779 126.682 122.820 0.138 0.000 2.310 180 A HA 0.318 4.591 4.320 -0.079 0.000 0.299 180 A C 1.129 178.674 177.584 -0.064 0.000 1.147 180 A CA -0.484 51.387 52.037 -0.277 0.000 0.818 180 A CB 0.271 18.883 19.000 -0.647 0.000 1.096 180 A HN 0.621 nan 8.150 nan 0.000 0.495 181 N N 1.645 120.327 118.700 -0.031 0.000 2.205 181 N HA 0.082 4.774 4.740 -0.079 0.000 0.201 181 N C 0.597 176.131 175.510 0.040 0.000 1.128 181 N CA 0.503 53.582 53.050 0.048 0.000 0.867 181 N CB 0.003 38.557 38.487 0.112 0.000 0.996 181 N HN 0.583 nan 8.380 nan 0.000 0.503 182 I N -0.633 119.944 120.570 0.011 0.000 3.341 182 I HA 0.179 4.302 4.170 -0.079 0.000 0.243 182 I C -0.376 175.759 176.117 0.030 0.000 1.094 182 I CA 0.134 61.466 61.300 0.053 0.000 1.507 182 I CB 0.260 38.326 38.000 0.111 0.000 1.441 182 I HN -0.066 nan 8.210 nan 0.000 0.465 183 L N 0.987 122.208 121.223 -0.004 0.000 2.365 183 L HA 0.499 4.791 4.340 -0.079 0.000 0.273 183 L C -1.083 175.739 176.870 -0.080 0.000 1.000 183 L CA -0.233 54.608 54.840 0.002 0.000 0.819 183 L CB 1.231 43.337 42.059 0.079 0.000 1.284 183 L HN 0.054 nan 8.230 nan 0.000 0.418 184 D N 0.992 121.346 120.400 -0.076 0.000 2.936 184 D HA 0.096 4.689 4.640 -0.079 0.000 0.238 184 D C 0.268 176.447 176.300 -0.201 0.000 1.248 184 D CA -0.453 53.462 54.000 -0.142 0.000 0.903 184 D CB 1.317 42.125 40.800 0.014 0.000 1.544 184 D HN 0.533 nan 8.370 nan 0.000 0.543 185 W N 2.972 123.779 121.300 -0.821 0.000 2.392 185 W HA -0.115 4.500 4.660 -0.076 0.000 0.279 185 W C 0.848 177.240 176.519 -0.212 0.000 1.225 185 W CA 0.797 57.822 57.345 -0.533 0.000 1.233 185 W CB 0.507 29.533 29.460 -0.723 0.000 1.122 185 W HN 0.571 nan 8.180 nan 0.000 0.561 186 Q N -0.681 119.106 119.800 -0.021 0.000 2.360 186 Q HA 0.154 4.446 4.340 -0.079 0.000 0.202 186 Q C 0.294 176.263 176.000 -0.052 0.000 0.915 186 Q CA 0.329 56.127 55.803 -0.008 0.000 0.943 186 Q CB 0.580 29.400 28.738 0.136 0.000 1.064 186 Q HN 0.063 nan 8.270 nan 0.000 0.511 187 A N 0.928 123.701 122.820 -0.077 0.000 3.277 187 A HA 0.364 4.636 4.320 -0.079 0.000 0.281 187 A C -1.413 176.118 177.584 -0.087 0.000 1.179 187 A CA -0.512 51.490 52.037 -0.058 0.000 0.879 187 A CB 0.174 19.172 19.000 -0.003 0.000 1.374 187 A HN 0.175 nan 8.150 nan 0.000 0.590 188 L N 0.828 121.957 121.223 -0.157 0.000 2.334 188 L HA 0.647 4.939 4.340 -0.079 0.000 0.275 188 L C -0.757 176.048 176.870 -0.108 0.000 1.036 188 L CA -0.261 54.505 54.840 -0.124 0.000 0.807 188 L CB 1.423 43.347 42.059 -0.225 0.000 1.231 188 L HN 0.476 nan 8.230 nan 0.000 0.438 189 N N 3.675 122.344 118.700 -0.052 0.000 2.442 189 N HA 0.404 5.097 4.740 -0.079 0.000 0.274 189 N C -1.611 173.893 175.510 -0.009 0.000 1.002 189 N CA -0.182 52.786 53.050 -0.136 0.000 0.910 189 N CB 1.631 40.068 38.487 -0.083 0.000 1.244 189 N HN 0.563 nan 8.380 nan 0.000 0.492 190 Y N -0.847 119.359 120.300 -0.156 0.000 2.669 190 Y HA 0.649 5.152 4.550 -0.079 0.000 0.335 190 Y C -1.010 174.836 175.900 -0.089 0.000 1.116 190 Y CA -1.166 56.870 58.100 -0.107 0.000 1.081 190 Y CB 1.418 39.833 38.460 -0.075 0.000 1.297 190 Y HN 0.159 nan 8.280 nan 0.000 0.484 191 E N 2.017 122.206 120.200 -0.019 0.000 2.302 191 E HA 0.416 4.718 4.350 -0.079 0.000 0.263 191 E C -1.384 175.195 176.600 -0.036 0.000 0.897 191 E CA -0.506 55.848 56.400 -0.078 0.000 0.809 191 E CB 2.350 32.003 29.700 -0.078 0.000 1.270 191 E HN 0.576 nan 8.360 nan 0.000 0.410 192 I N 3.316 123.897 120.570 0.018 0.000 2.441 192 I HA 0.224 4.346 4.170 -0.079 0.000 0.287 192 I C 0.166 176.204 176.117 -0.132 0.000 1.049 192 I CA -0.294 60.964 61.300 -0.070 0.000 1.381 192 I CB 0.363 38.380 38.000 0.029 0.000 1.409 192 I HN 0.229 nan 8.210 nan 0.000 0.523 193 R N 5.232 125.573 120.500 -0.264 0.000 2.435 193 R HA 0.604 4.897 4.340 -0.079 0.000 0.308 193 R C 0.132 176.369 176.300 -0.104 0.000 0.975 193 R CA -0.321 55.634 56.100 -0.241 0.000 0.867 193 R CB 1.496 31.466 30.300 -0.549 0.000 1.171 193 R HN 0.968 nan 8.270 nan 0.000 0.470 194 G N 2.279 111.090 108.800 0.020 0.000 2.466 194 G HA2 -0.318 3.594 3.960 -0.079 0.000 0.218 194 G HA3 -0.318 3.594 3.960 -0.079 0.000 0.218 194 G C -1.497 173.488 174.900 0.142 0.000 1.237 194 G CA -0.461 44.701 45.100 0.104 0.000 0.954 194 G HN 0.480 nan 8.290 nan 0.000 0.580 195 Y N 1.325 121.630 120.300 0.007 0.000 2.676 195 Y HA 0.603 5.105 4.550 -0.079 0.000 0.338 195 Y C 0.261 176.126 175.900 -0.058 0.000 1.057 195 Y CA -0.787 57.307 58.100 -0.010 0.000 1.314 195 Y CB 0.627 39.097 38.460 0.016 0.000 1.164 195 Y HN 1.317 nan 8.280 nan 0.000 0.509 196 V N 7.555 127.361 119.914 -0.179 0.000 2.655 196 V HA 0.588 4.660 4.120 -0.079 0.000 0.301 196 V C -1.640 174.317 176.094 -0.228 0.000 1.082 196 V CA -0.687 61.366 62.300 -0.412 0.000 0.899 196 V CB 1.310 32.754 31.823 -0.633 0.000 1.014 196 V HN 0.437 nan 8.190 nan 0.000 0.429 197 I N 6.687 127.116 120.570 -0.236 0.000 2.577 197 I HA 0.553 4.675 4.170 -0.079 0.000 0.305 197 I C 0.164 176.265 176.117 -0.026 0.000 0.986 197 I CA -0.589 60.661 61.300 -0.082 0.000 1.189 197 I CB 1.857 39.807 38.000 -0.083 0.000 1.355 197 I HN 0.538 nan 8.210 nan 0.000 0.476 198 I N 5.167 125.721 120.570 -0.026 0.000 2.336 198 I HA 0.378 4.500 4.170 -0.079 0.000 0.292 198 I C -0.132 175.944 176.117 -0.069 0.000 0.991 198 I CA -0.662 60.571 61.300 -0.112 0.000 1.227 198 I CB 0.617 38.507 38.000 -0.182 0.000 1.366 198 I HN 0.339 nan 8.210 nan 0.000 0.466 199 K N 6.308 126.674 120.400 -0.057 0.000 2.482 199 K HA 0.528 4.800 4.320 -0.079 0.000 0.257 199 K C -2.728 173.858 176.600 -0.023 0.000 0.969 199 K CA -2.190 54.088 56.287 -0.015 0.000 0.842 199 K CB 2.089 34.609 32.500 0.034 0.000 1.359 199 K HN 0.079 nan 8.250 nan 0.000 0.441 200 P HA 0.041 nan 4.420 nan 0.000 0.271 200 P C -0.418 176.850 177.300 -0.055 0.000 1.220 200 P CA -0.572 62.507 63.100 -0.034 0.000 0.768 200 P CB 0.328 32.018 31.700 -0.017 0.000 0.848 201 L N 6.431 127.571 121.223 -0.139 0.000 2.433 201 L HA 0.113 4.405 4.340 -0.079 0.000 0.275 201 L C 0.567 177.291 176.870 -0.244 0.000 1.128 201 L CA 0.343 54.981 54.840 -0.336 0.000 0.875 201 L CB -0.168 41.584 42.059 -0.513 0.000 1.171 201 L HN 0.295 nan 8.230 nan 0.000 0.463 202 V N 1.835 121.664 119.914 -0.142 0.000 3.398 202 V HA 0.258 4.331 4.120 -0.079 0.000 0.298 202 V C 0.039 176.244 176.094 0.185 0.000 1.496 202 V CA -0.720 61.596 62.300 0.026 0.000 1.044 202 V CB -0.744 31.134 31.823 0.092 0.000 0.880 202 V HN 0.682 nan 8.190 nan 0.000 0.443 203 W N 2.783 124.135 121.300 0.086 0.000 2.513 203 W HA 0.362 4.976 4.660 -0.077 0.000 0.339 203 W C 0.947 177.470 176.519 0.006 0.000 1.257 203 W CA 0.467 57.849 57.345 0.060 0.000 1.280 203 W CB -1.487 27.968 29.460 -0.008 0.000 1.214 203 W HN 0.441 nan 8.180 nan 0.000 0.567 204 V N 0.000 120.048 119.914 0.224 0.000 2.409 204 V HA 0.000 4.072 4.120 -0.079 0.000 0.244 204 V CA 0.000 62.370 62.300 0.116 0.000 1.235 204 V CB 0.000 31.864 31.823 0.069 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556