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 1qde_1_A DATA FIRST_RESID 12 DATA SEQUENCE IQTNYDKVVY KFDDMELDEN LLRGVFGYGF EEPSAIQQRA IMPIIEGHDV DATA SEQUENCE LAQAQSGTGK TGTFSIAALQ RIDTSVKAPQ ALMLAPTREL ALQIQKVVMA DATA SEQUENCE LAFHMDIKVH ACIGXXXXXX XXXGLRDAQI VVGTPGRVFD NIQRRRFRTD DATA SEQUENCE KIKMFILDEA DEMLSSGFKE QIYQIFTLLP PTTQVVLLSA TMPNDVLEVT DATA SEQUENCE TKFMRNPVRI LV 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.119 176.117 0.004 0.000 1.063 12 I CA 0.000 61.302 61.300 0.003 0.000 1.566 12 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 13 Q N 3.440 123.243 119.800 0.005 0.000 2.333 13 Q HA 0.843 5.182 4.340 -0.001 0.000 0.268 13 Q C -1.043 174.962 176.000 0.009 0.000 1.007 13 Q CA -0.346 55.461 55.803 0.006 0.000 0.810 13 Q CB 2.051 30.792 28.738 0.005 0.000 1.264 13 Q HN 0.727 nan 8.270 nan 0.000 0.452 14 T N 1.440 116.001 114.554 0.012 0.000 2.900 14 T HA 0.340 4.689 4.350 -0.001 0.000 0.303 14 T C -0.467 174.249 174.700 0.027 0.000 1.142 14 T CA -0.652 61.463 62.100 0.024 0.000 1.007 14 T CB 0.818 69.711 68.868 0.042 0.000 1.156 14 T HN 0.771 nan 8.240 nan 0.000 0.490 15 N N 2.143 120.866 118.700 0.039 0.000 2.273 15 N HA 0.138 4.877 4.740 -0.001 0.000 0.231 15 N C -0.808 174.746 175.510 0.074 0.000 1.134 15 N CA -0.320 52.750 53.050 0.034 0.000 0.856 15 N CB -0.130 38.369 38.487 0.019 0.000 1.068 15 N HN 0.533 nan 8.380 nan 0.000 0.510 16 Y N 0.297 120.554 120.300 -0.072 0.000 2.406 16 Y HA 0.404 4.954 4.550 -0.001 0.000 0.340 16 Y C -0.530 175.331 175.900 -0.064 0.000 0.975 16 Y CA -1.073 56.973 58.100 -0.090 0.000 1.056 16 Y CB 1.840 40.229 38.460 -0.119 0.000 1.210 16 Y HN -0.162 nan 8.280 nan 0.000 0.448 17 D N 3.189 123.343 120.400 -0.410 0.000 2.398 17 D HA 0.042 4.682 4.640 -0.001 0.000 0.210 17 D C -0.117 176.004 176.300 -0.299 0.000 1.094 17 D CA 0.274 54.114 54.000 -0.267 0.000 0.839 17 D CB 0.423 41.116 40.800 -0.179 0.000 0.963 17 D HN 0.395 nan 8.370 nan 0.000 0.506 18 K N 1.450 121.526 120.400 -0.540 0.000 2.379 18 K HA 0.244 4.564 4.320 -0.001 0.000 0.284 18 K C -0.852 175.676 176.600 -0.120 0.000 1.044 18 K CA 0.071 56.175 56.287 -0.305 0.000 0.974 18 K CB 0.702 32.995 32.500 -0.346 0.000 0.962 18 K HN -0.274 nan 8.250 nan 0.000 0.474 19 V N 5.383 125.222 119.914 -0.125 0.000 2.443 19 V HA 0.258 4.377 4.120 -0.001 0.000 0.293 19 V C -0.683 175.240 176.094 -0.284 0.000 1.021 19 V CA -0.970 61.198 62.300 -0.219 0.000 0.848 19 V CB 1.766 33.428 31.823 -0.268 0.000 0.998 19 V HN 0.500 nan 8.190 nan 0.000 0.424 20 V N 5.453 125.181 119.914 -0.309 0.000 2.417 20 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 20 V C -0.057 175.805 176.094 -0.386 0.000 1.024 20 V CA -0.264 61.897 62.300 -0.232 0.000 0.861 20 V CB 1.460 33.216 31.823 -0.111 0.000 0.985 20 V HN 0.864 nan 8.190 nan 0.000 0.436 21 Y N 2.403 122.649 120.300 -0.089 0.000 2.510 21 Y HA 0.286 4.836 4.550 -0.001 0.000 0.273 21 Y C 1.069 176.874 175.900 -0.158 0.000 1.119 21 Y CA 0.178 58.209 58.100 -0.116 0.000 1.286 21 Y CB 0.522 38.941 38.460 -0.068 0.000 1.061 21 Y HN 0.395 nan 8.280 nan 0.000 0.542 22 K N -0.460 119.938 120.400 -0.004 0.000 2.378 22 K HA 0.246 4.565 4.320 -0.001 0.000 0.252 22 K C -0.454 176.126 176.600 -0.033 0.000 0.931 22 K CA -0.735 55.545 56.287 -0.010 0.000 0.794 22 K CB 1.349 33.918 32.500 0.113 0.000 1.181 22 K HN -0.064 nan 8.250 nan 0.000 0.425 23 F N 1.278 121.285 119.950 0.096 0.000 2.333 23 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 23 F C 1.594 177.417 175.800 0.039 0.000 1.083 23 F CA 1.128 59.125 58.000 -0.004 0.000 1.395 23 F CB 0.081 38.971 39.000 -0.182 0.000 1.056 23 F HN 0.611 nan 8.300 nan 0.000 0.529 24 D N 0.127 120.715 120.400 0.313 0.000 2.218 24 D HA -0.161 4.479 4.640 -0.001 0.000 0.204 24 D C 1.290 177.679 176.300 0.148 0.000 0.976 24 D CA 1.266 55.412 54.000 0.243 0.000 0.853 24 D CB -0.348 40.593 40.800 0.236 0.000 0.939 24 D HN 0.395 nan 8.370 nan 0.000 0.481 25 D N 0.210 120.682 120.400 0.120 0.000 2.347 25 D HA 0.025 4.664 4.640 -0.001 0.000 0.213 25 D C 1.769 178.110 176.300 0.069 0.000 0.985 25 D CA 0.174 54.223 54.000 0.082 0.000 0.879 25 D CB -0.004 40.837 40.800 0.068 0.000 0.919 25 D HN 0.275 nan 8.370 nan 0.000 0.526 26 M N 0.031 119.679 119.600 0.080 0.000 2.659 26 M HA 0.011 4.490 4.480 -0.001 0.000 0.243 26 M C -0.127 176.214 176.300 0.068 0.000 1.111 26 M CA 0.413 55.757 55.300 0.072 0.000 1.070 26 M CB -0.070 32.586 32.600 0.093 0.000 1.525 26 M HN -0.132 nan 8.290 nan 0.000 0.517 27 E N 0.978 121.219 120.200 0.068 0.000 2.476 27 E HA -0.197 4.152 4.350 -0.001 0.000 0.251 27 E C -0.739 175.890 176.600 0.047 0.000 1.130 27 E CA 0.008 56.441 56.400 0.056 0.000 0.736 27 E CB -1.804 27.925 29.700 0.049 0.000 1.298 27 E HN 0.539 nan 8.360 nan 0.000 0.400 28 L N 0.184 121.436 121.223 0.047 0.000 2.453 28 L HA 0.196 4.535 4.340 -0.001 0.000 0.261 28 L C 0.904 177.786 176.870 0.019 0.000 1.179 28 L CA -0.354 54.502 54.840 0.027 0.000 0.813 28 L CB 0.253 42.317 42.059 0.009 0.000 1.110 28 L HN 0.060 nan 8.230 nan 0.000 0.466 29 D N 0.316 120.722 120.400 0.010 0.000 2.472 29 D HA -0.099 4.541 4.640 -0.001 0.000 0.237 29 D C 1.036 177.338 176.300 0.004 0.000 1.141 29 D CA 0.313 54.319 54.000 0.010 0.000 0.875 29 D CB 0.850 41.654 40.800 0.006 0.000 1.192 29 D HN 0.602 nan 8.370 nan 0.000 0.450 30 E N 2.248 122.456 120.200 0.013 0.000 2.110 30 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 30 E C 1.091 177.683 176.600 -0.012 0.000 0.988 30 E CA 0.798 57.205 56.400 0.011 0.000 0.804 30 E CB 0.124 29.837 29.700 0.022 0.000 0.745 30 E HN 0.492 nan 8.360 nan 0.000 0.458 31 N N 0.717 119.416 118.700 -0.002 0.000 2.244 31 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 31 N C 1.853 177.364 175.510 0.001 0.000 1.016 31 N CA 0.662 53.716 53.050 0.006 0.000 0.866 31 N CB -0.198 38.317 38.487 0.047 0.000 0.980 31 N HN 0.223 nan 8.380 nan 0.000 0.430 32 L N 0.892 122.109 121.223 -0.011 0.000 2.023 32 L HA 0.028 4.367 4.340 -0.001 0.000 0.205 32 L C 2.019 178.833 176.870 -0.093 0.000 1.073 32 L CA 1.176 55.996 54.840 -0.032 0.000 0.745 32 L CB -1.054 40.983 42.059 -0.036 0.000 0.900 32 L HN -0.020 nan 8.230 nan 0.000 0.435 33 L N 0.138 121.297 121.223 -0.106 0.000 2.043 33 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 33 L C 2.795 179.567 176.870 -0.164 0.000 1.075 33 L CA 1.872 56.596 54.840 -0.194 0.000 0.752 33 L CB -0.832 41.184 42.059 -0.071 0.000 0.891 33 L HN 0.371 nan 8.230 nan 0.000 0.432 34 R N -1.046 119.398 120.500 -0.092 0.000 2.083 34 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 34 R C 2.165 178.405 176.300 -0.100 0.000 1.137 34 R CA 1.504 57.521 56.100 -0.139 0.000 0.951 34 R CB -0.773 29.261 30.300 -0.444 0.000 0.851 34 R HN 0.552 nan 8.270 nan 0.000 0.434 35 G N -0.283 108.495 108.800 -0.038 0.000 2.422 35 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 35 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 35 G C 1.403 176.295 174.900 -0.013 0.000 1.146 35 G CA 0.836 45.995 45.100 0.099 0.000 0.769 35 G HN 0.207 nan 8.290 nan 0.000 0.547 36 V N 0.480 120.300 119.914 -0.156 0.000 2.233 36 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 36 V C 2.495 178.509 176.094 -0.134 0.000 1.050 36 V CA 1.906 64.049 62.300 -0.262 0.000 1.010 36 V CB -0.809 30.605 31.823 -0.680 0.000 0.637 36 V HN 0.419 nan 8.190 nan 0.000 0.444 37 F N 0.941 120.867 119.950 -0.039 0.000 2.171 37 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 37 F C 2.447 178.242 175.800 -0.008 0.000 1.090 37 F CA 0.997 59.000 58.000 0.005 0.000 1.293 37 F CB -0.730 38.276 39.000 0.010 0.000 1.013 37 F HN 0.289 nan 8.300 nan 0.000 0.486 38 G N -1.454 107.446 108.800 0.167 0.000 2.471 38 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 38 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 38 G C 1.280 176.200 174.900 0.033 0.000 1.125 38 G CA 0.390 45.547 45.100 0.095 0.000 0.775 38 G HN 0.400 nan 8.290 nan 0.000 0.548 39 Y N 0.825 121.038 120.300 -0.147 0.000 2.475 39 Y HA 0.289 4.839 4.550 -0.001 0.000 0.289 39 Y C 2.011 177.744 175.900 -0.278 0.000 1.121 39 Y CA 0.672 58.600 58.100 -0.286 0.000 1.257 39 Y CB 0.348 38.503 38.460 -0.508 0.000 1.026 39 Y HN 0.274 nan 8.280 nan 0.000 0.555 40 G N -1.251 107.429 108.800 -0.200 0.000 2.205 40 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.180 40 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.180 40 G C 0.094 175.057 174.900 0.104 0.000 1.004 40 G CA -0.389 44.623 45.100 -0.147 0.000 0.670 40 G HN 0.235 nan 8.290 nan 0.000 0.496 41 F N 1.938 121.946 119.950 0.095 0.000 2.462 41 F HA 0.288 4.814 4.527 -0.001 0.000 0.360 41 F C 1.515 177.511 175.800 0.326 0.000 1.134 41 F CA -0.775 57.314 58.000 0.149 0.000 1.148 41 F CB 0.752 39.704 39.000 -0.080 0.000 1.147 41 F HN 0.069 nan 8.300 nan 0.000 0.550 42 E N 2.136 122.666 120.200 0.550 0.000 2.094 42 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 42 E C 0.148 177.067 176.600 0.532 0.000 0.950 42 E CA 0.634 57.333 56.400 0.499 0.000 0.842 42 E CB 0.234 30.095 29.700 0.268 0.000 0.816 42 E HN 0.475 nan 8.360 nan 0.000 0.465 43 E N 1.854 122.260 120.200 0.343 0.000 2.187 43 E HA 0.336 4.686 4.350 -0.001 0.000 0.268 43 E C -2.383 174.183 176.600 -0.057 0.000 0.896 43 E CA -2.452 54.022 56.400 0.124 0.000 0.766 43 E CB 2.022 31.770 29.700 0.079 0.000 1.142 43 E HN -0.011 nan 8.360 nan 0.000 0.408 44 P HA -0.013 nan 4.420 nan 0.000 0.268 44 P C 0.073 177.226 177.300 -0.246 0.000 1.204 44 P CA -0.074 62.669 63.100 -0.596 0.000 0.768 44 P CB 0.664 31.800 31.700 -0.941 0.000 0.842 45 S N 1.886 117.484 115.700 -0.171 0.000 2.634 45 S HA 0.348 4.817 4.470 -0.001 0.000 0.261 45 S C 1.664 176.198 174.600 -0.109 0.000 1.271 45 S CA -0.044 58.096 58.200 -0.100 0.000 0.985 45 S CB 0.326 63.481 63.200 -0.074 0.000 0.968 45 S HN 0.519 nan 8.310 nan 0.000 0.568 46 A N 0.985 123.765 122.820 -0.067 0.000 1.884 46 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 46 A C 2.003 179.540 177.584 -0.079 0.000 1.197 46 A CA 2.211 54.209 52.037 -0.065 0.000 0.637 46 A CB -1.362 17.620 19.000 -0.031 0.000 0.827 46 A HN 0.813 nan 8.150 nan 0.000 0.450 47 I N -0.043 120.490 120.570 -0.062 0.000 2.179 47 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 47 I C 2.558 178.633 176.117 -0.070 0.000 1.088 47 I CA 1.830 63.099 61.300 -0.052 0.000 1.357 47 I CB -0.881 37.099 38.000 -0.033 0.000 1.051 47 I HN 0.412 nan 8.210 nan 0.000 0.409 48 Q N 0.118 119.859 119.800 -0.098 0.000 2.291 48 Q HA -0.191 4.148 4.340 -0.001 0.000 0.205 48 Q C 2.194 178.105 176.000 -0.149 0.000 0.970 48 Q CA 0.876 56.614 55.803 -0.108 0.000 0.876 48 Q CB -0.337 28.327 28.738 -0.124 0.000 0.935 48 Q HN 0.600 nan 8.270 nan 0.000 0.455 49 Q N 0.204 119.890 119.800 -0.190 0.000 2.291 49 Q HA -0.068 4.272 4.340 -0.001 0.000 0.205 49 Q C 1.535 177.431 176.000 -0.173 0.000 0.970 49 Q CA 0.998 56.648 55.803 -0.255 0.000 0.876 49 Q CB 0.308 28.850 28.738 -0.325 0.000 0.935 49 Q HN 0.279 nan 8.270 nan 0.000 0.455 50 R N -2.094 118.349 120.500 -0.095 0.000 2.310 50 R HA 0.258 4.597 4.340 -0.001 0.000 0.199 50 R C 1.643 177.947 176.300 0.008 0.000 0.891 50 R CA 0.658 56.752 56.100 -0.011 0.000 1.060 50 R CB 0.368 30.666 30.300 -0.004 0.000 1.188 50 R HN 0.011 nan 8.270 nan 0.000 0.607 51 A N 1.020 123.819 122.820 -0.034 0.000 2.044 51 A HA 0.130 4.449 4.320 -0.001 0.000 0.213 51 A C 1.954 179.511 177.584 -0.045 0.000 1.169 51 A CA 0.312 52.317 52.037 -0.054 0.000 0.724 51 A CB -0.125 18.856 19.000 -0.030 0.000 0.840 51 A HN 0.060 nan 8.150 nan 0.000 0.463 52 I N -0.369 120.190 120.570 -0.019 0.000 2.127 52 I HA -0.298 3.872 4.170 -0.001 0.000 0.241 52 I C 2.611 178.733 176.117 0.009 0.000 1.075 52 I CA 1.247 62.552 61.300 0.007 0.000 1.334 52 I CB -0.347 37.672 38.000 0.031 0.000 1.040 52 I HN 0.239 nan 8.210 nan 0.000 0.405 53 M N 0.454 120.068 119.600 0.022 0.000 2.073 53 M HA -0.133 4.346 4.480 -0.001 0.000 0.258 53 M C -0.224 176.085 176.300 0.015 0.000 1.070 53 M CA 2.119 57.454 55.300 0.058 0.000 1.103 53 M CB -2.529 30.159 32.600 0.147 0.000 1.321 53 M HN 0.111 nan 8.290 nan 0.000 0.405 54 P HA -0.118 nan 4.420 nan 0.000 0.218 54 P C 1.861 179.146 177.300 -0.026 0.000 1.149 54 P CA 1.447 64.391 63.100 -0.260 0.000 0.817 54 P CB -0.197 30.986 31.700 -0.861 0.000 0.785 55 I N -0.487 120.058 120.570 -0.041 0.000 2.202 55 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 55 I C 2.686 178.812 176.117 0.015 0.000 1.091 55 I CA 1.275 62.577 61.300 0.004 0.000 1.368 55 I CB -0.578 37.433 38.000 0.019 0.000 1.058 55 I HN -0.180 nan 8.210 nan 0.000 0.410 56 I N 0.759 121.341 120.570 0.021 0.000 2.264 56 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 56 I C 2.075 178.200 176.117 0.013 0.000 1.111 56 I CA 1.534 62.849 61.300 0.023 0.000 1.382 56 I CB -0.394 37.626 38.000 0.034 0.000 1.060 56 I HN 0.268 nan 8.210 nan 0.000 0.418 57 E N 0.469 120.682 120.200 0.023 0.000 2.516 57 E HA -0.033 4.316 4.350 -0.001 0.000 0.199 57 E C 1.492 178.010 176.600 -0.138 0.000 1.069 57 E CA 0.600 56.992 56.400 -0.014 0.000 0.876 57 E CB 0.019 29.765 29.700 0.078 0.000 0.843 57 E HN 0.662 nan 8.360 nan 0.000 0.530 58 G N 1.264 110.005 108.800 -0.099 0.000 2.176 58 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.232 58 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.232 58 G C 0.063 174.878 174.900 -0.142 0.000 0.986 58 G CA -0.247 44.779 45.100 -0.122 0.000 0.643 58 G HN 0.330 nan 8.290 nan 0.000 0.522 59 H N 1.131 120.182 119.070 -0.031 0.000 2.690 59 H HA 0.308 4.863 4.556 -0.001 0.000 0.365 59 H C -0.105 175.206 175.328 -0.029 0.000 1.142 59 H CA 0.158 56.183 56.048 -0.037 0.000 1.417 59 H CB 0.705 30.412 29.762 -0.092 0.000 1.446 59 H HN 0.183 nan 8.280 nan 0.000 0.599 60 D N 1.480 121.955 120.400 0.125 0.000 2.350 60 D HA 0.180 4.820 4.640 -0.001 0.000 0.249 60 D C -0.352 175.980 176.300 0.053 0.000 1.119 60 D CA -0.071 53.977 54.000 0.080 0.000 0.886 60 D CB 1.166 42.014 40.800 0.081 0.000 1.195 60 D HN 0.095 nan 8.370 nan 0.000 0.437 61 V N 3.121 123.050 119.914 0.024 0.000 2.577 61 V HA 0.300 4.420 4.120 -0.001 0.000 0.303 61 V C -0.688 175.400 176.094 -0.009 0.000 1.042 61 V CA -0.934 61.359 62.300 -0.012 0.000 0.872 61 V CB 1.994 33.797 31.823 -0.033 0.000 0.998 61 V HN 0.299 nan 8.190 nan 0.000 0.423 62 L N 4.850 126.065 121.223 -0.013 0.000 2.305 62 L HA 0.949 5.289 4.340 -0.001 0.000 0.284 62 L C -0.064 176.801 176.870 -0.008 0.000 1.013 62 L CA -0.307 54.530 54.840 -0.006 0.000 0.819 62 L CB 1.223 43.282 42.059 0.000 0.000 1.227 62 L HN 0.785 nan 8.230 nan 0.000 0.417 63 A N 5.055 127.874 122.820 -0.002 0.000 2.385 63 A HA 0.495 4.814 4.320 -0.001 0.000 0.290 63 A C -0.923 176.668 177.584 0.011 0.000 1.094 63 A CA -0.534 51.506 52.037 0.004 0.000 0.729 63 A CB 0.958 19.964 19.000 0.009 0.000 1.194 63 A HN 0.724 nan 8.150 nan 0.000 0.442 64 Q N 2.192 121.998 119.800 0.010 0.000 2.377 64 Q HA 0.601 4.940 4.340 -0.001 0.000 0.249 64 Q C -0.551 175.458 176.000 0.016 0.000 1.005 64 Q CA -0.223 55.588 55.803 0.014 0.000 0.912 64 Q CB 0.725 29.470 28.738 0.012 0.000 1.223 64 Q HN 0.952 nan 8.270 nan 0.000 0.459 65 A N 4.444 127.278 122.820 0.022 0.000 2.398 65 A HA 0.434 4.753 4.320 -0.001 0.000 0.301 65 A C -0.970 176.631 177.584 0.028 0.000 1.041 65 A CA -0.866 51.185 52.037 0.023 0.000 0.711 65 A CB 1.584 20.601 19.000 0.027 0.000 1.240 65 A HN 0.696 nan 8.150 nan 0.000 0.420 66 Q N 0.997 120.811 119.800 0.024 0.000 2.394 66 Q HA 0.312 4.652 4.340 -0.001 0.000 0.248 66 Q C 0.365 176.383 176.000 0.031 0.000 0.992 66 Q CA 0.109 55.927 55.803 0.026 0.000 0.888 66 Q CB 0.571 29.322 28.738 0.022 0.000 1.257 66 Q HN 0.725 nan 8.270 nan 0.000 0.462 67 S N 0.030 115.750 115.700 0.034 0.000 2.579 67 S HA 0.356 4.826 4.470 -0.001 0.000 0.275 67 S C 1.132 175.754 174.600 0.036 0.000 1.345 67 S CA 0.300 58.523 58.200 0.039 0.000 1.031 67 S CB 0.410 63.634 63.200 0.039 0.000 0.892 67 S HN 0.849 nan 8.310 nan 0.000 0.529 68 G N 0.904 109.729 108.800 0.041 0.000 2.184 68 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 68 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 68 G C 0.622 175.545 174.900 0.038 0.000 0.975 68 G CA 0.665 45.791 45.100 0.044 0.000 0.642 68 G HN 1.033 nan 8.290 nan 0.000 0.536 69 T N -2.157 112.414 114.554 0.028 0.000 3.122 69 T HA 0.478 4.828 4.350 -0.001 0.000 0.250 69 T C 1.889 176.587 174.700 -0.004 0.000 1.067 69 T CA 1.179 63.287 62.100 0.014 0.000 0.966 69 T CB 0.521 69.395 68.868 0.010 0.000 1.002 69 T HN 2.167 nan 8.240 nan 0.000 0.542 70 G N 1.723 110.525 108.800 0.004 0.000 2.164 70 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.212 70 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.212 70 G C 0.636 175.497 174.900 -0.066 0.000 1.031 70 G CA 0.206 45.285 45.100 -0.035 0.000 0.730 70 G HN 0.510 nan 8.290 nan 0.000 0.501 71 K N -0.548 119.834 120.400 -0.031 0.000 2.001 71 K HA -0.064 4.256 4.320 -0.001 0.000 0.208 71 K C 2.656 179.107 176.600 -0.247 0.000 1.048 71 K CA 1.852 58.128 56.287 -0.019 0.000 0.932 71 K CB -0.325 32.232 32.500 0.094 0.000 0.715 71 K HN 0.352 nan 8.250 nan 0.000 0.437 72 T N 0.549 114.911 114.554 -0.319 0.000 2.665 72 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 72 T C 1.989 176.223 174.700 -0.777 0.000 1.035 72 T CA 1.642 63.275 62.100 -0.778 0.000 1.151 72 T CB -0.684 68.004 68.868 -0.300 0.000 0.862 72 T HN 0.499 nan 8.240 nan 0.000 0.438 73 G N 0.908 109.536 108.800 -0.287 0.000 2.422 73 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 73 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 73 G C 1.702 176.473 174.900 -0.216 0.000 1.146 73 G CA 1.405 46.428 45.100 -0.130 0.000 0.769 73 G HN 0.454 nan 8.290 nan 0.000 0.547 74 T N 1.589 116.006 114.554 -0.229 0.000 2.622 74 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 74 T C 2.034 176.709 174.700 -0.041 0.000 1.047 74 T CA 1.742 63.780 62.100 -0.103 0.000 1.159 74 T CB -0.406 68.439 68.868 -0.038 0.000 0.863 74 T HN 0.511 nan 8.240 nan 0.000 0.422 75 F N 1.219 121.160 119.950 -0.015 0.000 2.456 75 F HA 0.303 4.830 4.527 -0.001 0.000 0.298 75 F C 2.302 178.090 175.800 -0.020 0.000 1.104 75 F CA 0.073 58.059 58.000 -0.022 0.000 1.435 75 F CB -1.018 37.961 39.000 -0.035 0.000 1.078 75 F HN -0.031 nan 8.300 nan 0.000 0.546 76 S N 1.565 117.153 115.700 -0.188 0.000 2.357 76 S HA -0.025 4.445 4.470 -0.001 0.000 0.221 76 S C 2.105 176.688 174.600 -0.029 0.000 1.031 76 S CA 1.424 59.579 58.200 -0.075 0.000 0.982 76 S CB -0.488 62.579 63.200 -0.222 0.000 0.853 76 S HN 0.421 nan 8.310 nan 0.000 0.458 77 I N 1.716 122.255 120.570 -0.051 0.000 2.179 77 I HA -0.194 3.975 4.170 -0.001 0.000 0.242 77 I C 2.710 178.829 176.117 0.005 0.000 1.088 77 I CA 1.144 62.426 61.300 -0.031 0.000 1.357 77 I CB -0.493 37.486 38.000 -0.035 0.000 1.051 77 I HN 0.261 nan 8.210 nan 0.000 0.409 78 A N 0.730 123.568 122.820 0.030 0.000 1.902 78 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 78 A C 2.534 180.146 177.584 0.046 0.000 1.181 78 A CA 1.771 53.834 52.037 0.043 0.000 0.623 78 A CB -0.769 18.264 19.000 0.056 0.000 0.818 78 A HN 0.430 nan 8.150 nan 0.000 0.443 79 A N -0.305 122.556 122.820 0.067 0.000 1.898 79 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 79 A C 2.153 179.756 177.584 0.031 0.000 1.181 79 A CA 1.428 53.500 52.037 0.058 0.000 0.620 79 A CB -0.576 18.478 19.000 0.091 0.000 0.819 79 A HN 0.461 nan 8.150 nan 0.000 0.442 80 L N -1.010 120.225 121.223 0.021 0.000 2.083 80 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 80 L C 2.800 179.672 176.870 0.004 0.000 1.083 80 L CA 1.589 56.432 54.840 0.005 0.000 0.752 80 L CB -0.339 41.714 42.059 -0.010 0.000 0.899 80 L HN 0.477 nan 8.230 nan 0.000 0.433 81 Q N 0.065 119.869 119.800 0.008 0.000 2.224 81 Q HA -0.137 4.203 4.340 -0.001 0.000 0.203 81 Q C 1.985 177.992 176.000 0.011 0.000 0.970 81 Q CA 1.356 57.164 55.803 0.009 0.000 0.865 81 Q CB 0.096 28.842 28.738 0.015 0.000 0.922 81 Q HN 0.185 nan 8.270 nan 0.000 0.445 82 R N -0.266 120.242 120.500 0.013 0.000 2.300 82 R HA 0.151 4.491 4.340 -0.001 0.000 0.199 82 R C -0.060 176.244 176.300 0.008 0.000 0.920 82 R CA -0.087 56.020 56.100 0.011 0.000 1.046 82 R CB 0.245 30.553 30.300 0.015 0.000 0.984 82 R HN 0.231 nan 8.270 nan 0.000 0.493 83 I N 2.125 122.698 120.570 0.006 0.000 2.588 83 I HA -0.029 4.140 4.170 -0.001 0.000 0.283 83 I C 0.531 176.647 176.117 -0.001 0.000 1.119 83 I CA -0.489 60.812 61.300 0.001 0.000 1.419 83 I CB 0.499 38.498 38.000 -0.002 0.000 1.394 83 I HN -0.141 nan 8.210 nan 0.000 0.562 84 D N 5.114 125.513 120.400 -0.002 0.000 2.456 84 D HA 0.045 4.685 4.640 -0.001 0.000 0.219 84 D C 1.332 177.628 176.300 -0.006 0.000 1.126 84 D CA -0.232 53.767 54.000 -0.003 0.000 0.890 84 D CB 0.834 41.633 40.800 -0.002 0.000 1.025 84 D HN 0.676 nan 8.370 nan 0.000 0.511 85 T N -0.054 114.496 114.554 -0.006 0.000 3.025 85 T HA -0.190 4.159 4.350 -0.001 0.000 0.270 85 T C 1.741 176.434 174.700 -0.011 0.000 1.126 85 T CA 1.360 63.454 62.100 -0.010 0.000 1.105 85 T CB -0.153 68.708 68.868 -0.011 0.000 0.884 85 T HN 0.255 nan 8.240 nan 0.000 0.522 86 S N 0.730 116.425 115.700 -0.008 0.000 2.395 86 S HA 0.081 4.550 4.470 -0.001 0.000 0.225 86 S C 0.844 175.438 174.600 -0.009 0.000 1.027 86 S CA -0.035 58.160 58.200 -0.008 0.000 0.965 86 S CB -0.720 62.476 63.200 -0.006 0.000 0.812 86 S HN 0.367 nan 8.310 nan 0.000 0.482 87 V N 3.775 123.684 119.914 -0.008 0.000 2.415 87 V HA 0.211 4.331 4.120 -0.001 0.000 0.267 87 V C 0.109 176.195 176.094 -0.012 0.000 1.042 87 V CA -0.180 62.115 62.300 -0.008 0.000 1.000 87 V CB 0.531 32.350 31.823 -0.006 0.000 1.015 87 V HN 0.340 nan 8.190 nan 0.000 0.478 88 K N 4.845 125.237 120.400 -0.013 0.000 2.518 88 K HA 0.664 4.984 4.320 -0.001 0.000 0.244 88 K C -0.058 176.532 176.600 -0.017 0.000 1.232 88 K CA 0.174 56.451 56.287 -0.017 0.000 1.189 88 K CB 0.825 33.315 32.500 -0.017 0.000 1.737 88 K HN 0.735 nan 8.250 nan 0.000 0.333 89 A N 1.324 124.134 122.820 -0.018 0.000 2.610 89 A HA 0.574 4.893 4.320 -0.001 0.000 0.291 89 A C -2.986 174.580 177.584 -0.030 0.000 1.086 89 A CA -1.505 50.523 52.037 -0.015 0.000 0.677 89 A CB 1.329 20.330 19.000 0.002 0.000 1.278 89 A HN 0.040 nan 8.150 nan 0.000 0.414 90 P HA 0.202 nan 4.420 nan 0.000 0.263 90 P C -0.202 177.073 177.300 -0.041 0.000 1.195 90 P CA 0.723 63.770 63.100 -0.087 0.000 0.762 90 P CB 0.527 32.128 31.700 -0.166 0.000 0.799 91 Q N 2.122 121.898 119.800 -0.040 0.000 2.369 91 Q HA 0.341 4.680 4.340 -0.001 0.000 0.254 91 Q C 0.100 176.094 176.000 -0.011 0.000 0.858 91 Q CA 0.031 55.824 55.803 -0.017 0.000 0.961 91 Q CB 0.802 29.533 28.738 -0.011 0.000 1.119 91 Q HN 0.470 nan 8.270 nan 0.000 0.538 92 A N 1.143 123.949 122.820 -0.022 0.000 2.359 92 A HA 0.614 4.933 4.320 -0.001 0.000 0.303 92 A C -1.725 175.844 177.584 -0.025 0.000 1.066 92 A CA -0.511 51.522 52.037 -0.006 0.000 0.730 92 A CB 1.159 20.162 19.000 0.004 0.000 1.211 92 A HN 0.144 nan 8.150 nan 0.000 0.439 93 L N 3.125 124.359 121.223 0.019 0.000 2.305 93 L HA 0.773 5.112 4.340 -0.001 0.000 0.284 93 L C -0.660 176.225 176.870 0.026 0.000 1.013 93 L CA -0.278 54.580 54.840 0.030 0.000 0.819 93 L CB 1.014 43.137 42.059 0.105 0.000 1.227 93 L HN 0.735 nan 8.230 nan 0.000 0.417 94 M N 6.092 125.658 119.600 -0.056 0.000 2.243 94 M HA 0.435 4.915 4.480 -0.001 0.000 0.324 94 M C -1.338 174.872 176.300 -0.150 0.000 1.031 94 M CA -0.674 54.528 55.300 -0.162 0.000 0.949 94 M CB 1.865 34.383 32.600 -0.137 0.000 1.615 94 M HN 0.344 nan 8.290 nan 0.000 0.430 95 L N 2.923 124.002 121.223 -0.240 0.000 2.313 95 L HA 0.841 5.180 4.340 -0.001 0.000 0.283 95 L C -0.397 176.335 176.870 -0.229 0.000 1.013 95 L CA -0.143 54.569 54.840 -0.212 0.000 0.816 95 L CB 1.720 43.636 42.059 -0.238 0.000 1.236 95 L HN 0.846 nan 8.230 nan 0.000 0.419 96 A N 5.732 128.443 122.820 -0.182 0.000 2.380 96 A HA 0.838 5.158 4.320 -0.001 0.000 0.315 96 A C -2.106 175.371 177.584 -0.178 0.000 1.101 96 A CA -1.198 50.754 52.037 -0.141 0.000 0.771 96 A CB 1.292 20.248 19.000 -0.072 0.000 1.287 96 A HN 0.577 nan 8.150 nan 0.000 0.436 97 P HA -0.026 nan 4.420 nan 0.000 0.221 97 P C 0.617 177.889 177.300 -0.047 0.000 1.150 97 P CA 1.709 64.745 63.100 -0.106 0.000 0.800 97 P CB 0.045 31.748 31.700 0.005 0.000 0.787 98 T N -4.673 109.865 114.554 -0.026 0.000 2.901 98 T HA 0.503 4.853 4.350 -0.001 0.000 0.293 98 T C 0.863 175.558 174.700 -0.007 0.000 1.084 98 T CA -0.822 61.284 62.100 0.010 0.000 1.008 98 T CB 2.218 71.105 68.868 0.032 0.000 1.170 98 T HN -0.335 nan 8.240 nan 0.000 0.509 99 R N 0.109 120.614 120.500 0.008 0.000 2.189 99 R HA 0.117 4.456 4.340 -0.001 0.000 0.218 99 R C 1.924 178.223 176.300 -0.002 0.000 1.074 99 R CA 1.066 57.166 56.100 -0.001 0.000 0.991 99 R CB -0.424 29.882 30.300 0.010 0.000 0.883 99 R HN 0.690 nan 8.270 nan 0.000 0.457 100 E N -0.174 120.031 120.200 0.008 0.000 2.046 100 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 100 E C 1.573 178.178 176.600 0.009 0.000 0.982 100 E CA 0.621 57.026 56.400 0.009 0.000 0.800 100 E CB -0.322 29.388 29.700 0.016 0.000 0.756 100 E HN 0.062 nan 8.360 nan 0.000 0.449 101 L N 0.754 121.984 121.223 0.012 0.000 1.994 101 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 101 L C 2.066 178.945 176.870 0.014 0.000 1.071 101 L CA 2.169 57.021 54.840 0.019 0.000 0.745 101 L CB -1.084 40.986 42.059 0.018 0.000 0.892 101 L HN 0.128 nan 8.230 nan 0.000 0.431 102 A N -0.912 121.904 122.820 -0.007 0.000 1.917 102 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 102 A C 2.236 179.807 177.584 -0.020 0.000 1.182 102 A CA 2.123 54.148 52.037 -0.020 0.000 0.633 102 A CB -0.980 17.994 19.000 -0.043 0.000 0.819 102 A HN 0.436 nan 8.150 nan 0.000 0.448 103 L N -0.371 120.840 121.223 -0.020 0.000 2.046 103 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 103 L C 2.678 179.540 176.870 -0.013 0.000 1.077 103 L CA 2.402 57.228 54.840 -0.024 0.000 0.747 103 L CB -0.756 41.293 42.059 -0.017 0.000 0.896 103 L HN 0.656 nan 8.230 nan 0.000 0.432 104 Q N -0.526 119.274 119.800 0.000 0.000 2.084 104 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 104 Q C 2.300 178.299 176.000 -0.001 0.000 0.978 104 Q CA 1.903 57.709 55.803 0.006 0.000 0.844 104 Q CB -0.156 28.594 28.738 0.020 0.000 0.898 104 Q HN 0.551 nan 8.270 nan 0.000 0.426 105 I N 0.668 121.248 120.570 0.018 0.000 2.361 105 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 105 I C 2.673 178.787 176.117 -0.004 0.000 1.133 105 I CA 1.270 62.590 61.300 0.033 0.000 1.413 105 I CB -0.367 37.709 38.000 0.126 0.000 1.073 105 I HN 0.422 nan 8.210 nan 0.000 0.424 106 Q N 1.161 120.952 119.800 -0.016 0.000 2.119 106 Q HA -0.197 4.143 4.340 -0.001 0.000 0.201 106 Q C 2.158 178.131 176.000 -0.045 0.000 0.972 106 Q CA 1.191 56.974 55.803 -0.034 0.000 0.847 106 Q CB 0.195 28.904 28.738 -0.049 0.000 0.903 106 Q HN 0.378 nan 8.270 nan 0.000 0.433 107 K N -0.051 120.324 120.400 -0.042 0.000 2.009 107 K HA -0.131 4.188 4.320 -0.001 0.000 0.210 107 K C 2.172 178.710 176.600 -0.104 0.000 1.049 107 K CA 1.369 57.629 56.287 -0.045 0.000 0.929 107 K CB -0.765 31.723 32.500 -0.020 0.000 0.714 107 K HN 0.141 nan 8.250 nan 0.000 0.440 108 V N 1.664 121.485 119.914 -0.155 0.000 2.295 108 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 108 V C 2.628 178.534 176.094 -0.313 0.000 1.049 108 V CA 1.486 63.579 62.300 -0.344 0.000 1.024 108 V CB -0.508 31.133 31.823 -0.304 0.000 0.648 108 V HN -0.005 nan 8.190 nan 0.000 0.447 109 V N -0.490 119.322 119.914 -0.170 0.000 2.332 109 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 109 V C 2.386 178.426 176.094 -0.090 0.000 1.055 109 V CA 2.471 64.704 62.300 -0.112 0.000 1.038 109 V CB -0.635 31.161 31.823 -0.044 0.000 0.651 109 V HN 0.464 nan 8.190 nan 0.000 0.450 110 M N -0.443 119.115 119.600 -0.070 0.000 2.175 110 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 110 M C 2.398 178.699 176.300 0.002 0.000 1.063 110 M CA 1.959 57.245 55.300 -0.022 0.000 1.119 110 M CB -0.563 32.034 32.600 -0.005 0.000 1.377 110 M HN 0.423 nan 8.290 nan 0.000 0.415 111 A N 0.627 123.402 122.820 -0.075 0.000 1.902 111 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 111 A C 2.066 179.620 177.584 -0.050 0.000 1.181 111 A CA 1.311 53.308 52.037 -0.066 0.000 0.623 111 A CB -0.874 18.018 19.000 -0.180 0.000 0.818 111 A HN 0.455 nan 8.150 nan 0.000 0.443 112 L N -1.006 120.114 121.223 -0.171 0.000 2.141 112 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 112 L C 2.602 179.482 176.870 0.017 0.000 1.094 112 L CA 0.903 55.676 54.840 -0.112 0.000 0.763 112 L CB -0.335 41.617 42.059 -0.179 0.000 0.908 112 L HN 0.412 nan 8.230 nan 0.000 0.437 113 A N -1.197 121.637 122.820 0.024 0.000 2.278 113 A HA -0.050 4.269 4.320 -0.001 0.000 0.212 113 A C 1.793 179.425 177.584 0.081 0.000 1.213 113 A CA -0.251 51.812 52.037 0.043 0.000 0.840 113 A CB -0.667 18.334 19.000 0.002 0.000 0.866 113 A HN 0.350 nan 8.150 nan 0.000 0.489 114 F N 0.838 120.782 119.950 -0.010 0.000 2.147 114 F HA -0.255 4.272 4.527 -0.001 0.000 0.301 114 F C 1.617 177.314 175.800 -0.171 0.000 1.084 114 F CA 2.231 60.181 58.000 -0.083 0.000 1.268 114 F CB -0.129 38.811 39.000 -0.099 0.000 1.009 114 F HN 0.487 nan 8.300 nan 0.000 0.486 115 H N -0.837 118.225 119.070 -0.013 0.000 2.519 115 H HA 0.345 4.900 4.556 -0.001 0.000 0.289 115 H C -0.153 175.122 175.328 -0.088 0.000 1.040 115 H CA -0.028 55.963 56.048 -0.095 0.000 1.165 115 H CB -0.233 29.549 29.762 0.034 0.000 1.462 115 H HN 0.147 nan 8.280 nan 0.000 0.555 116 M N -0.718 118.872 119.600 -0.017 0.000 2.716 116 M HA 0.225 4.704 4.480 -0.001 0.000 0.307 116 M C -0.783 175.479 176.300 -0.064 0.000 1.223 116 M CA -0.941 54.347 55.300 -0.020 0.000 0.871 116 M CB 1.963 34.566 32.600 0.004 0.000 1.739 116 M HN -0.156 nan 8.290 nan 0.000 0.475 117 D N 1.967 122.339 120.400 -0.047 0.000 2.557 117 D HA 0.525 5.165 4.640 -0.001 0.000 0.236 117 D C -1.420 174.857 176.300 -0.038 0.000 1.154 117 D CA 0.084 54.053 54.000 -0.053 0.000 0.985 117 D CB -0.067 40.706 40.800 -0.046 0.000 1.010 117 D HN 0.392 nan 8.370 nan 0.000 0.516 118 I N 1.649 122.196 120.570 -0.038 0.000 2.545 118 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 118 I C -0.023 176.079 176.117 -0.025 0.000 1.040 118 I CA -1.076 60.208 61.300 -0.027 0.000 1.068 118 I CB 2.195 40.183 38.000 -0.020 0.000 1.251 118 I HN -0.044 nan 8.210 nan 0.000 0.424 119 K N 5.877 126.264 120.400 -0.021 0.000 2.263 119 K HA 0.617 4.936 4.320 -0.001 0.000 0.272 119 K C -1.498 175.098 176.600 -0.006 0.000 1.033 119 K CA -0.435 55.844 56.287 -0.014 0.000 0.884 119 K CB 1.342 33.831 32.500 -0.018 0.000 1.107 119 K HN 0.409 nan 8.250 nan 0.000 0.460 120 V N 4.372 124.290 119.914 0.007 0.000 2.417 120 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 120 V C -0.833 175.290 176.094 0.049 0.000 1.024 120 V CA -0.857 61.448 62.300 0.009 0.000 0.861 120 V CB 1.110 32.927 31.823 -0.009 0.000 0.985 120 V HN 0.801 nan 8.190 nan 0.000 0.436 121 H N 3.104 122.135 119.070 -0.066 0.000 2.637 121 H HA 0.794 5.350 4.556 -0.001 0.000 0.363 121 H C -0.312 174.980 175.328 -0.060 0.000 1.131 121 H CA -0.021 55.991 56.048 -0.059 0.000 1.183 121 H CB 1.830 31.549 29.762 -0.071 0.000 1.637 121 H HN 0.849 nan 8.280 nan 0.000 0.531 122 A N 3.336 125.707 122.820 -0.748 0.000 2.305 122 A HA 0.445 4.765 4.320 -0.001 0.000 0.322 122 A C -0.603 176.675 177.584 -0.511 0.000 1.187 122 A CA -0.577 51.181 52.037 -0.464 0.000 0.825 122 A CB 0.303 19.137 19.000 -0.277 0.000 1.164 122 A HN 0.812 nan 8.150 nan 0.000 0.498 123 C N 4.082 123.276 119.300 -0.177 0.000 2.184 123 C HA 0.515 4.974 4.460 -0.001 0.000 0.328 123 C C 1.402 176.386 174.990 -0.011 0.000 1.081 123 C CA -0.207 58.801 59.018 -0.016 0.000 1.533 123 C CB -2.179 25.615 27.740 0.089 0.000 1.905 123 C HN 0.765 nan 8.230 nan 0.000 0.439 124 I N 0.991 121.551 120.570 -0.016 0.000 4.578 124 I HA 0.557 4.727 4.170 -0.001 0.000 0.312 124 I C 0.778 176.910 176.117 0.026 0.000 1.224 124 I CA 0.056 61.357 61.300 0.001 0.000 1.318 124 I CB 0.212 38.199 38.000 -0.023 0.000 1.388 124 I HN 0.543 nan 8.210 nan 0.000 0.461 136 L N 0.928 121.905 121.223 -0.411 0.000 2.341 136 L HA 0.217 4.556 4.340 -0.001 0.000 0.214 136 L C 2.923 179.738 176.870 -0.092 0.000 1.115 136 L CA 0.433 55.107 54.840 -0.276 0.000 0.820 136 L CB -0.134 41.892 42.059 -0.054 0.000 0.944 136 L HN 0.114 nan 8.230 nan 0.000 0.452 137 R N 0.435 120.904 120.500 -0.050 0.000 2.120 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 137 R C 0.700 176.990 176.300 -0.016 0.000 1.123 137 R CA 1.533 57.634 56.100 0.002 0.000 0.975 137 R CB -0.242 30.056 30.300 -0.004 0.000 0.866 137 R HN 0.477 nan 8.270 nan 0.000 0.446 138 D N -0.882 119.490 120.400 -0.047 0.000 2.571 138 D HA 0.122 4.761 4.640 -0.001 0.000 0.239 138 D C -0.434 175.835 176.300 -0.050 0.000 1.267 138 D CA -0.281 53.695 54.000 -0.039 0.000 0.823 138 D CB 0.209 40.989 40.800 -0.033 0.000 1.056 138 D HN 0.018 nan 8.370 nan 0.000 0.494 139 A N 0.600 123.376 122.820 -0.072 0.000 2.401 139 A HA 0.259 4.579 4.320 -0.001 0.000 0.259 139 A C 1.020 178.563 177.584 -0.069 0.000 1.103 139 A CA -0.260 51.740 52.037 -0.062 0.000 0.789 139 A CB 0.781 19.747 19.000 -0.056 0.000 1.035 139 A HN 0.101 nan 8.150 nan 0.000 0.491 140 Q N 0.996 120.767 119.800 -0.048 0.000 2.302 140 Q HA 0.239 4.579 4.340 -0.001 0.000 0.202 140 Q C -0.373 175.594 176.000 -0.054 0.000 0.936 140 Q CA 0.869 56.645 55.803 -0.046 0.000 0.886 140 Q CB 0.223 28.944 28.738 -0.029 0.000 0.986 140 Q HN 0.782 nan 8.270 nan 0.000 0.487 141 I N 0.723 121.262 120.570 -0.052 0.000 2.466 141 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 141 I C -1.124 174.948 176.117 -0.076 0.000 1.026 141 I CA -0.929 60.339 61.300 -0.053 0.000 1.078 141 I CB 2.283 40.270 38.000 -0.022 0.000 1.249 141 I HN -0.254 nan 8.210 nan 0.000 0.429 142 V N 7.060 126.901 119.914 -0.122 0.000 2.448 142 V HA 0.471 4.590 4.120 -0.001 0.000 0.295 142 V C -0.235 175.794 176.094 -0.108 0.000 1.025 142 V CA -0.607 61.598 62.300 -0.158 0.000 0.859 142 V CB 2.185 33.780 31.823 -0.379 0.000 0.988 142 V HN 0.402 nan 8.190 nan 0.000 0.431 143 V N 3.585 123.445 119.914 -0.090 0.000 2.628 143 V HA 1.051 5.171 4.120 -0.001 0.000 0.306 143 V C 0.478 176.527 176.094 -0.076 0.000 1.045 143 V CA 0.020 62.277 62.300 -0.073 0.000 0.905 143 V CB 1.409 33.198 31.823 -0.056 0.000 0.997 143 V HN 1.104 nan 8.190 nan 0.000 0.436 144 G N 1.835 110.596 108.800 -0.064 0.000 2.342 144 G HA2 0.570 4.529 3.960 -0.001 0.000 0.297 144 G HA3 0.570 4.529 3.960 -0.001 0.000 0.297 144 G C -0.684 174.167 174.900 -0.082 0.000 1.313 144 G CA 0.010 45.077 45.100 -0.054 0.000 0.830 144 G HN 0.851 nan 8.290 nan 0.000 0.506 145 T N -0.767 113.737 114.554 -0.083 0.000 2.909 145 T HA 0.579 4.928 4.350 -0.001 0.000 0.286 145 T C -1.606 172.988 174.700 -0.177 0.000 1.002 145 T CA -1.319 60.668 62.100 -0.188 0.000 1.074 145 T CB 2.136 70.919 68.868 -0.142 0.000 0.984 145 T HN 0.139 nan 8.240 nan 0.000 0.495 146 P HA -0.109 nan 4.420 nan 0.000 0.216 146 P C 1.846 179.210 177.300 0.108 0.000 1.157 146 P CA 1.602 64.591 63.100 -0.184 0.000 0.880 146 P CB -0.375 31.068 31.700 -0.428 0.000 0.791 147 G N -0.281 108.654 108.800 0.225 0.000 2.433 147 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 147 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 147 G C 1.691 176.735 174.900 0.241 0.000 1.186 147 G CA 0.571 45.875 45.100 0.340 0.000 0.779 147 G HN 0.125 nan 8.290 nan 0.000 0.543 148 R N 0.122 120.719 120.500 0.162 0.000 2.073 148 R HA -0.031 4.309 4.340 -0.001 0.000 0.234 148 R C 2.738 179.124 176.300 0.142 0.000 1.134 148 R CA 1.026 57.202 56.100 0.126 0.000 0.952 148 R CB -1.256 29.099 30.300 0.092 0.000 0.850 148 R HN 0.344 nan 8.270 nan 0.000 0.433 149 V N 1.084 121.096 119.914 0.162 0.000 2.295 149 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 149 V C 2.150 178.364 176.094 0.199 0.000 1.049 149 V CA 1.743 64.180 62.300 0.227 0.000 1.024 149 V CB -0.659 31.294 31.823 0.216 0.000 0.648 149 V HN 0.128 nan 8.190 nan 0.000 0.447 150 F N 1.759 121.736 119.950 0.046 0.000 2.134 150 F HA -0.195 4.332 4.527 -0.001 0.000 0.299 150 F C 2.144 177.929 175.800 -0.024 0.000 1.097 150 F CA 2.102 60.105 58.000 0.004 0.000 1.264 150 F CB -0.574 38.451 39.000 0.041 0.000 1.001 150 F HN 0.322 nan 8.300 nan 0.000 0.479 151 D N -0.415 119.921 120.400 -0.107 0.000 2.144 151 D HA -0.201 4.438 4.640 -0.001 0.000 0.199 151 D C 1.779 177.952 176.300 -0.212 0.000 0.984 151 D CA 1.811 55.688 54.000 -0.205 0.000 0.834 151 D CB -0.424 40.357 40.800 -0.031 0.000 0.955 151 D HN 0.448 nan 8.370 nan 0.000 0.465 152 N N -0.895 117.731 118.700 -0.123 0.000 2.331 152 N HA 0.005 4.744 4.740 -0.001 0.000 0.180 152 N C 1.699 176.972 175.510 -0.396 0.000 1.019 152 N CA 0.416 53.381 53.050 -0.142 0.000 0.881 152 N CB 0.186 38.715 38.487 0.070 0.000 0.972 152 N HN 0.247 nan 8.380 nan 0.000 0.435 153 I N 0.784 121.053 120.570 -0.503 0.000 2.286 153 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 153 I C 2.316 178.165 176.117 -0.447 0.000 1.104 153 I CA 0.985 61.907 61.300 -0.628 0.000 1.397 153 I CB -0.151 37.573 38.000 -0.461 0.000 1.072 153 I HN 0.202 nan 8.210 nan 0.000 0.417 154 Q N 0.583 120.093 119.800 -0.482 0.000 2.084 154 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 154 Q C 1.819 177.658 176.000 -0.269 0.000 0.978 154 Q CA 1.337 56.892 55.803 -0.413 0.000 0.844 154 Q CB 0.028 28.436 28.738 -0.549 0.000 0.898 154 Q HN 0.418 nan 8.270 nan 0.000 0.426 155 R N 0.293 120.648 120.500 -0.242 0.000 2.335 155 R HA 0.123 4.462 4.340 -0.001 0.000 0.223 155 R C -0.350 175.856 176.300 -0.157 0.000 0.940 155 R CA -0.065 55.937 56.100 -0.164 0.000 1.086 155 R CB 0.179 30.406 30.300 -0.122 0.000 1.073 155 R HN 0.165 nan 8.270 nan 0.000 0.504 156 R N 0.496 120.868 120.500 -0.214 0.000 3.322 156 R HA -0.210 4.130 4.340 -0.001 0.000 0.253 156 R C 0.345 176.554 176.300 -0.152 0.000 0.987 156 R CA 0.244 56.223 56.100 -0.203 0.000 0.666 156 R CB -1.051 29.168 30.300 -0.135 0.000 1.072 156 R HN 0.200 nan 8.270 nan 0.000 0.447 157 R N 0.558 120.956 120.500 -0.170 0.000 2.236 157 R HA 0.030 4.369 4.340 -0.001 0.000 0.208 157 R C 0.682 177.035 176.300 0.089 0.000 1.036 157 R CA 1.112 57.191 56.100 -0.035 0.000 1.001 157 R CB 0.013 30.326 30.300 0.020 0.000 0.896 157 R HN 0.395 nan 8.270 nan 0.000 0.464 158 F N -1.611 118.310 119.950 -0.048 0.000 2.650 158 F HA 0.507 5.034 4.527 -0.001 0.000 0.310 158 F C -0.782 174.992 175.800 -0.044 0.000 1.112 158 F CA -1.731 56.242 58.000 -0.044 0.000 0.986 158 F CB 0.803 39.781 39.000 -0.037 0.000 1.285 158 F HN -0.407 nan 8.300 nan 0.000 0.440 159 R N 1.152 121.777 120.500 0.208 0.000 2.531 159 R HA 0.428 4.767 4.340 -0.001 0.000 0.273 159 R C 0.644 177.068 176.300 0.206 0.000 1.070 159 R CA 0.306 56.466 56.100 0.100 0.000 1.112 159 R CB 0.935 31.270 30.300 0.059 0.000 1.049 159 R HN 0.964 nan 8.270 nan 0.000 0.508 160 T N -3.683 110.923 114.554 0.088 0.000 3.040 160 T HA -0.022 4.328 4.350 -0.001 0.000 0.266 160 T C 0.791 175.512 174.700 0.035 0.000 1.005 160 T CA -0.140 62.018 62.100 0.096 0.000 0.906 160 T CB 0.070 68.956 68.868 0.031 0.000 1.082 160 T HN 0.568 nan 8.240 nan 0.000 0.531 161 D N 1.635 122.050 120.400 0.026 0.000 2.264 161 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 161 D C 1.420 177.727 176.300 0.011 0.000 0.966 161 D CA 0.581 54.588 54.000 0.011 0.000 0.864 161 D CB -0.011 40.793 40.800 0.006 0.000 0.933 161 D HN 0.240 nan 8.370 nan 0.000 0.499 162 K N 0.391 120.802 120.400 0.018 0.000 2.374 162 K HA 0.251 4.570 4.320 -0.001 0.000 0.196 162 K C 0.786 177.390 176.600 0.007 0.000 1.023 162 K CA -0.399 55.894 56.287 0.010 0.000 1.103 162 K CB 0.765 33.270 32.500 0.009 0.000 0.848 162 K HN 0.307 nan 8.250 nan 0.000 0.528 163 I N 3.210 123.785 120.570 0.008 0.000 2.581 163 I HA -0.093 4.076 4.170 -0.001 0.000 0.285 163 I C 1.508 177.626 176.117 0.002 0.000 1.129 163 I CA 0.434 61.734 61.300 -0.000 0.000 1.397 163 I CB 0.477 38.470 38.000 -0.012 0.000 1.399 163 I HN 0.140 nan 8.210 nan 0.000 0.537 164 K N 5.732 126.138 120.400 0.010 0.000 2.367 164 K HA 0.314 4.633 4.320 -0.001 0.000 0.195 164 K C 0.342 176.962 176.600 0.034 0.000 1.060 164 K CA 0.062 56.360 56.287 0.017 0.000 1.022 164 K CB 0.851 33.358 32.500 0.012 0.000 0.894 164 K HN 0.463 nan 8.250 nan 0.000 0.540 165 M N 1.408 121.034 119.600 0.043 0.000 2.327 165 M HA 0.355 4.834 4.480 -0.001 0.000 0.298 165 M C -1.943 174.431 176.300 0.124 0.000 1.065 165 M CA -1.025 54.315 55.300 0.066 0.000 0.916 165 M CB 2.478 35.100 32.600 0.038 0.000 1.630 165 M HN 0.021 nan 8.290 nan 0.000 0.442 166 F N 5.830 125.729 119.950 -0.085 0.000 2.434 166 F HA 0.602 5.128 4.527 -0.001 0.000 0.355 166 F C -1.497 174.200 175.800 -0.172 0.000 1.115 166 F CA -1.134 56.774 58.000 -0.153 0.000 1.010 166 F CB 0.671 39.553 39.000 -0.197 0.000 1.234 166 F HN 0.374 nan 8.300 nan 0.000 0.439 167 I N 6.670 127.024 120.570 -0.361 0.000 2.354 167 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 167 I C -1.091 174.608 176.117 -0.696 0.000 0.989 167 I CA -0.915 60.069 61.300 -0.527 0.000 1.188 167 I CB 1.423 39.089 38.000 -0.557 0.000 1.342 167 I HN 0.257 nan 8.210 nan 0.000 0.457 168 L N 6.012 126.855 121.223 -0.634 0.000 2.301 168 L HA 0.340 4.680 4.340 -0.001 0.000 0.278 168 L C -0.260 176.390 176.870 -0.367 0.000 1.022 168 L CA -0.188 54.341 54.840 -0.519 0.000 0.854 168 L CB 0.591 42.383 42.059 -0.445 0.000 1.226 168 L HN 0.435 nan 8.230 nan 0.000 0.429 169 D N 3.576 123.760 120.400 -0.359 0.000 2.264 169 D HA 0.206 4.845 4.640 -0.001 0.000 0.250 169 D C -0.004 176.234 176.300 -0.103 0.000 1.113 169 D CA 0.167 54.036 54.000 -0.218 0.000 0.871 169 D CB 0.755 41.450 40.800 -0.175 0.000 1.167 169 D HN 0.494 nan 8.370 nan 0.000 0.447 170 E N 1.876 122.053 120.200 -0.039 0.000 2.246 170 E HA -0.258 4.091 4.350 -0.001 0.000 0.211 170 E C 0.481 177.070 176.600 -0.018 0.000 1.278 170 E CA 0.439 56.834 56.400 -0.009 0.000 0.694 170 E CB -1.495 28.210 29.700 0.007 0.000 1.166 170 E HN 0.544 nan 8.360 nan 0.000 0.370 171 A N 1.712 124.516 122.820 -0.026 0.000 1.908 171 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 171 A C 1.939 179.546 177.584 0.037 0.000 1.181 171 A CA 2.090 54.123 52.037 -0.007 0.000 0.627 171 A CB -0.245 18.752 19.000 -0.004 0.000 0.818 171 A HN 0.578 nan 8.150 nan 0.000 0.445 172 D N -0.129 120.293 120.400 0.037 0.000 2.149 172 D HA -0.200 4.439 4.640 -0.001 0.000 0.198 172 D C 1.456 177.792 176.300 0.060 0.000 0.990 172 D CA 1.462 55.492 54.000 0.049 0.000 0.839 172 D CB -0.575 40.249 40.800 0.039 0.000 0.948 172 D HN 0.467 nan 8.370 nan 0.000 0.460 173 E N 0.286 120.519 120.200 0.055 0.000 2.047 173 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 173 E C 2.412 179.081 176.600 0.115 0.000 0.987 173 E CA 0.729 57.171 56.400 0.070 0.000 0.799 173 E CB -0.319 29.414 29.700 0.055 0.000 0.752 173 E HN 0.452 nan 8.360 nan 0.000 0.449 174 M N 0.330 119.996 119.600 0.109 0.000 2.117 174 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 174 M C 2.430 178.890 176.300 0.266 0.000 1.065 174 M CA 1.265 56.682 55.300 0.194 0.000 1.114 174 M CB -0.368 32.261 32.600 0.048 0.000 1.361 174 M HN 0.045 nan 8.290 nan 0.000 0.408 175 L N -0.264 121.064 121.223 0.174 0.000 2.275 175 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 175 L C 2.615 179.554 176.870 0.115 0.000 1.119 175 L CA 1.108 56.046 54.840 0.164 0.000 0.790 175 L CB -0.683 41.465 42.059 0.149 0.000 0.919 175 L HN 0.399 nan 8.230 nan 0.000 0.443 176 S N -2.420 113.341 115.700 0.102 0.000 2.501 176 S HA -0.004 4.466 4.470 -0.001 0.000 0.220 176 S C 1.574 176.201 174.600 0.044 0.000 0.997 176 S CA 0.327 58.565 58.200 0.062 0.000 0.919 176 S CB 0.047 63.280 63.200 0.055 0.000 0.778 176 S HN 0.230 nan 8.310 nan 0.000 0.523 177 S N 0.838 116.585 115.700 0.078 0.000 2.622 177 S HA 0.505 4.975 4.470 -0.001 0.000 0.236 177 S C 1.263 175.730 174.600 -0.222 0.000 0.956 177 S CA 0.130 58.327 58.200 -0.005 0.000 0.971 177 S CB -0.028 63.258 63.200 0.144 0.000 0.782 177 S HN 1.014 nan 8.310 nan 0.000 0.468 178 G N 0.976 109.699 108.800 -0.128 0.000 2.148 178 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 178 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 178 G C 0.430 175.197 174.900 -0.221 0.000 0.981 178 G CA 0.093 45.078 45.100 -0.192 0.000 0.670 178 G HN 0.602 nan 8.290 nan 0.000 0.528 179 F N 0.545 120.507 119.950 0.020 0.000 2.780 179 F HA 0.201 4.728 4.527 -0.001 0.000 0.299 179 F C 2.376 178.201 175.800 0.043 0.000 1.146 179 F CA 1.059 59.073 58.000 0.023 0.000 1.428 179 F CB 0.114 39.133 39.000 0.031 0.000 1.115 179 F HN 0.282 nan 8.300 nan 0.000 0.583 180 K N 0.872 121.389 120.400 0.194 0.000 2.077 180 K HA -0.268 4.052 4.320 -0.001 0.000 0.213 180 K C 1.865 178.561 176.600 0.159 0.000 1.051 180 K CA 2.080 58.485 56.287 0.197 0.000 0.929 180 K CB -0.026 32.516 32.500 0.071 0.000 0.715 180 K HN 0.116 nan 8.250 nan 0.000 0.451 181 E N 0.513 120.711 120.200 -0.004 0.000 2.072 181 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 181 E C 2.201 178.777 176.600 -0.040 0.000 0.985 181 E CA 1.254 57.616 56.400 -0.064 0.000 0.801 181 E CB -0.236 29.402 29.700 -0.104 0.000 0.750 181 E HN 0.401 nan 8.360 nan 0.000 0.452 182 Q N 0.575 120.339 119.800 -0.061 0.000 2.084 182 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 182 Q C 2.329 178.250 176.000 -0.132 0.000 0.978 182 Q CA 0.956 56.605 55.803 -0.256 0.000 0.844 182 Q CB -0.352 28.366 28.738 -0.033 0.000 0.898 182 Q HN 0.339 nan 8.270 nan 0.000 0.426 183 I N -0.941 119.694 120.570 0.108 0.000 2.226 183 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 183 I C 1.600 177.879 176.117 0.271 0.000 1.100 183 I CA 1.117 62.517 61.300 0.166 0.000 1.374 183 I CB -0.295 37.860 38.000 0.259 0.000 1.057 183 I HN 0.198 nan 8.210 nan 0.000 0.413 184 Y N 1.423 121.822 120.300 0.166 0.000 2.207 184 Y HA -0.258 4.291 4.550 -0.001 0.000 0.287 184 Y C 2.743 178.696 175.900 0.088 0.000 1.156 184 Y CA 1.369 59.590 58.100 0.202 0.000 1.182 184 Y CB -0.594 37.989 38.460 0.204 0.000 0.979 184 Y HN 0.260 nan 8.280 nan 0.000 0.521 185 Q N -0.562 119.306 119.800 0.114 0.000 2.123 185 Q HA -0.124 4.215 4.340 -0.001 0.000 0.199 185 Q C 2.310 178.306 176.000 -0.006 0.000 0.966 185 Q CA 1.489 57.286 55.803 -0.010 0.000 0.845 185 Q CB -0.219 28.344 28.738 -0.291 0.000 0.907 185 Q HN 0.498 nan 8.270 nan 0.000 0.439 186 I N 0.199 120.718 120.570 -0.085 0.000 2.179 186 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 186 I C 1.966 177.913 176.117 -0.284 0.000 1.088 186 I CA 1.297 62.516 61.300 -0.134 0.000 1.357 186 I CB -0.323 37.565 38.000 -0.185 0.000 1.051 186 I HN 0.118 nan 8.210 nan 0.000 0.409 187 F N 1.358 121.086 119.950 -0.370 0.000 2.063 187 F HA -0.365 4.161 4.527 -0.001 0.000 0.298 187 F C 3.013 178.649 175.800 -0.274 0.000 1.109 187 F CA 2.387 60.094 58.000 -0.490 0.000 1.212 187 F CB -0.921 37.532 39.000 -0.912 0.000 0.973 187 F HN 0.209 nan 8.300 nan 0.000 0.480 188 T N -1.380 113.216 114.554 0.070 0.000 2.881 188 T HA -0.185 4.164 4.350 -0.001 0.000 0.270 188 T C 1.740 176.459 174.700 0.032 0.000 1.068 188 T CA 1.268 63.417 62.100 0.080 0.000 1.131 188 T CB -0.798 68.138 68.868 0.113 0.000 0.871 188 T HN 0.314 nan 8.240 nan 0.000 0.479 189 L N 0.067 121.288 121.223 -0.003 0.000 2.554 189 L HA 0.345 4.684 4.340 -0.001 0.000 0.226 189 L C 0.858 177.690 176.870 -0.064 0.000 1.137 189 L CA 0.097 54.925 54.840 -0.020 0.000 0.863 189 L CB -0.303 41.754 42.059 -0.005 0.000 0.985 189 L HN 0.269 nan 8.230 nan 0.000 0.451 190 L N -0.442 120.716 121.223 -0.108 0.000 2.375 190 L HA 0.372 4.712 4.340 -0.001 0.000 0.268 190 L C -2.036 174.804 176.870 -0.050 0.000 1.058 190 L CA -2.195 52.570 54.840 -0.125 0.000 0.803 190 L CB 0.335 42.234 42.059 -0.268 0.000 1.212 190 L HN -0.256 nan 8.230 nan 0.000 0.451 191 P HA -0.022 nan 4.420 nan 0.000 0.265 191 P C -1.946 175.363 177.300 0.016 0.000 1.187 191 P CA -0.730 62.367 63.100 -0.004 0.000 0.766 191 P CB 0.027 31.726 31.700 -0.002 0.000 0.820 192 P HA -0.128 nan 4.420 nan 0.000 0.228 192 P C 0.677 178.007 177.300 0.051 0.000 1.151 192 P CA 1.433 64.561 63.100 0.047 0.000 0.770 192 P CB -0.230 31.493 31.700 0.038 0.000 0.786 193 T N -4.687 109.890 114.554 0.038 0.000 3.163 193 T HA 0.122 4.471 4.350 -0.001 0.000 0.252 193 T C 0.559 175.286 174.700 0.044 0.000 1.056 193 T CA -0.279 61.843 62.100 0.037 0.000 0.947 193 T CB -1.116 67.766 68.868 0.022 0.000 1.016 193 T HN -0.103 nan 8.240 nan 0.000 0.554 194 T N 3.081 117.668 114.554 0.056 0.000 2.870 194 T HA 0.161 4.511 4.350 -0.001 0.000 0.300 194 T C -0.029 174.734 174.700 0.105 0.000 0.989 194 T CA -0.306 61.835 62.100 0.067 0.000 1.139 194 T CB 1.142 70.041 68.868 0.052 0.000 0.920 194 T HN 0.490 nan 8.240 nan 0.000 0.537 195 Q N 2.466 122.319 119.800 0.089 0.000 2.314 195 Q HA 0.364 4.703 4.340 -0.001 0.000 0.258 195 Q C -1.205 174.875 176.000 0.135 0.000 0.954 195 Q CA -0.442 55.415 55.803 0.090 0.000 0.890 195 Q CB 0.592 29.360 28.738 0.051 0.000 1.210 195 Q HN 0.448 nan 8.270 nan 0.000 0.410 196 V N 4.655 124.656 119.914 0.145 0.000 2.417 196 V HA 0.397 4.516 4.120 -0.001 0.000 0.291 196 V C -0.577 175.549 176.094 0.053 0.000 1.024 196 V CA -0.721 61.673 62.300 0.157 0.000 0.861 196 V CB 1.763 33.759 31.823 0.288 0.000 0.985 196 V HN 0.598 nan 8.190 nan 0.000 0.436 197 V N 6.450 126.340 119.914 -0.041 0.000 2.407 197 V HA 0.496 4.616 4.120 -0.001 0.000 0.291 197 V C -0.454 175.551 176.094 -0.149 0.000 1.018 197 V CA -0.436 61.819 62.300 -0.075 0.000 0.842 197 V CB 1.752 33.525 31.823 -0.082 0.000 0.996 197 V HN 0.726 nan 8.190 nan 0.000 0.426 198 L N 6.448 127.619 121.223 -0.086 0.000 2.333 198 L HA 0.719 5.059 4.340 -0.001 0.000 0.280 198 L C -1.531 175.304 176.870 -0.059 0.000 1.004 198 L CA -0.564 54.219 54.840 -0.095 0.000 0.820 198 L CB 1.571 43.611 42.059 -0.031 0.000 1.247 198 L HN 0.532 nan 8.230 nan 0.000 0.416 199 L N 4.604 125.784 121.223 -0.071 0.000 2.341 199 L HA 0.658 4.997 4.340 -0.001 0.000 0.278 199 L C -0.270 176.596 176.870 -0.007 0.000 1.005 199 L CA -0.007 54.825 54.840 -0.013 0.000 0.818 199 L CB 1.912 43.993 42.059 0.037 0.000 1.259 199 L HN 0.528 nan 8.230 nan 0.000 0.418 200 S N 0.567 116.274 115.700 0.011 0.000 2.541 200 S HA 0.749 5.219 4.470 -0.001 0.000 0.271 200 S C 0.499 175.113 174.600 0.023 0.000 1.133 200 S CA 0.170 58.379 58.200 0.016 0.000 0.876 200 S CB 1.782 64.992 63.200 0.016 0.000 1.105 200 S HN 0.688 nan 8.310 nan 0.000 0.470 201 A N 2.370 125.205 122.820 0.026 0.000 1.898 201 A HA 0.240 4.560 4.320 -0.001 0.000 0.214 201 A C 1.244 178.841 177.584 0.022 0.000 1.183 201 A CA 1.641 53.693 52.037 0.025 0.000 0.622 201 A CB -0.943 18.073 19.000 0.027 0.000 0.824 201 A HN 1.018 nan 8.150 nan 0.000 0.444 202 T N -4.332 110.236 114.554 0.023 0.000 2.937 202 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 202 T C -0.027 174.686 174.700 0.022 0.000 1.012 202 T CA -0.672 61.441 62.100 0.022 0.000 0.997 202 T CB 1.147 70.028 68.868 0.023 0.000 1.136 202 T HN -0.044 nan 8.240 nan 0.000 0.551 203 M N 1.447 121.059 119.600 0.020 0.000 3.074 203 M HA 0.341 4.820 4.480 -0.001 0.000 0.252 203 M C -2.648 173.666 176.300 0.022 0.000 1.181 203 M CA -2.344 52.968 55.300 0.020 0.000 0.771 203 M CB -0.113 32.496 32.600 0.016 0.000 1.375 203 M HN 0.456 nan 8.290 nan 0.000 0.512 204 P HA 0.066 nan 4.420 nan 0.000 0.267 204 P C 0.832 178.149 177.300 0.030 0.000 1.201 204 P CA 0.129 63.246 63.100 0.028 0.000 0.775 204 P CB 0.627 32.348 31.700 0.035 0.000 0.854 205 N N 1.362 120.078 118.700 0.025 0.000 2.258 205 N HA -0.191 4.548 4.740 -0.001 0.000 0.187 205 N C 1.102 176.633 175.510 0.035 0.000 1.012 205 N CA 1.289 54.353 53.050 0.024 0.000 0.870 205 N CB -0.382 38.116 38.487 0.018 0.000 0.977 205 N HN 0.496 nan 8.380 nan 0.000 0.434 206 D N 0.504 120.932 120.400 0.047 0.000 2.144 206 D HA -0.046 4.594 4.640 -0.001 0.000 0.200 206 D C 2.000 178.352 176.300 0.087 0.000 0.978 206 D CA 0.354 54.398 54.000 0.073 0.000 0.833 206 D CB 0.108 40.955 40.800 0.077 0.000 0.961 206 D HN -0.020 nan 8.370 nan 0.000 0.470 207 V N 0.956 120.911 119.914 0.068 0.000 2.307 207 V HA -0.202 3.917 4.120 -0.001 0.000 0.245 207 V C 2.437 178.560 176.094 0.048 0.000 1.045 207 V CA 0.875 63.214 62.300 0.065 0.000 1.024 207 V CB -0.323 31.528 31.823 0.047 0.000 0.651 207 V HN 0.243 nan 8.190 nan 0.000 0.449 208 L N 0.073 121.315 121.223 0.032 0.000 2.127 208 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 208 L C 2.417 179.287 176.870 0.001 0.000 1.089 208 L CA 2.029 56.877 54.840 0.013 0.000 0.757 208 L CB -1.503 40.561 42.059 0.008 0.000 0.899 208 L HN 0.534 nan 8.230 nan 0.000 0.434 209 E N 0.120 120.331 120.200 0.018 0.000 2.031 209 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 209 E C 2.240 178.819 176.600 -0.036 0.000 0.994 209 E CA 1.416 57.820 56.400 0.006 0.000 0.800 209 E CB 0.152 29.888 29.700 0.061 0.000 0.752 209 E HN 0.210 nan 8.360 nan 0.000 0.447 210 V N 0.833 120.766 119.914 0.031 0.000 2.490 210 V HA -0.261 3.859 4.120 -0.001 0.000 0.250 210 V C 2.345 178.405 176.094 -0.057 0.000 1.061 210 V CA 2.131 64.435 62.300 0.007 0.000 1.064 210 V CB -0.768 31.157 31.823 0.169 0.000 0.670 210 V HN 0.398 nan 8.190 nan 0.000 0.461 211 T N 0.322 114.864 114.554 -0.020 0.000 2.746 211 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 211 T C 2.023 176.671 174.700 -0.086 0.000 1.039 211 T CA 2.150 64.236 62.100 -0.023 0.000 1.142 211 T CB -0.425 68.441 68.868 -0.004 0.000 0.866 211 T HN 0.788 nan 8.240 nan 0.000 0.444 212 T N 0.073 114.556 114.554 -0.117 0.000 2.985 212 T HA 0.074 4.423 4.350 -0.001 0.000 0.266 212 T C 1.836 176.386 174.700 -0.251 0.000 1.076 212 T CA 0.907 62.924 62.100 -0.139 0.000 1.135 212 T CB -0.080 68.724 68.868 -0.106 0.000 0.890 212 T HN 0.340 nan 8.240 nan 0.000 0.480 213 K N -0.115 120.023 120.400 -0.437 0.000 2.243 213 K HA 0.197 4.516 4.320 -0.001 0.000 0.201 213 K C 0.897 176.839 176.600 -1.096 0.000 1.051 213 K CA 0.642 56.439 56.287 -0.817 0.000 0.970 213 K CB 0.022 31.820 32.500 -1.171 0.000 0.755 213 K HN 0.490 nan 8.250 nan 0.000 0.465 214 F N -0.267 119.474 119.950 -0.349 0.000 2.728 214 F HA 0.342 4.869 4.527 -0.001 0.000 0.314 214 F C 0.449 176.165 175.800 -0.141 0.000 1.094 214 F CA -0.760 57.016 58.000 -0.374 0.000 1.217 214 F CB 0.587 39.049 39.000 -0.896 0.000 1.056 214 F HN -0.194 nan 8.300 nan 0.000 0.577 215 M N 0.605 120.210 119.600 0.008 0.000 2.472 215 M HA 0.479 4.959 4.480 -0.001 0.000 0.331 215 M C -0.559 175.747 176.300 0.010 0.000 1.170 215 M CA -0.371 54.954 55.300 0.042 0.000 1.009 215 M CB 2.060 34.685 32.600 0.040 0.000 1.672 215 M HN -0.115 nan 8.290 nan 0.000 0.453 216 R N 1.458 121.978 120.500 0.034 0.000 2.388 216 R HA 0.284 4.623 4.340 -0.001 0.000 0.314 216 R C -0.429 175.894 176.300 0.039 0.000 0.959 216 R CA -0.535 55.581 56.100 0.026 0.000 0.851 216 R CB 0.736 31.055 30.300 0.033 0.000 1.168 216 R HN 0.856 nan 8.270 nan 0.000 0.472 217 N N 2.547 121.263 118.700 0.027 0.000 2.686 217 N HA -0.127 4.612 4.740 -0.001 0.000 0.261 217 N C -2.031 173.505 175.510 0.045 0.000 1.001 217 N CA -0.478 52.593 53.050 0.034 0.000 0.764 217 N CB 0.127 38.642 38.487 0.048 0.000 0.898 217 N HN 0.397 nan 8.380 nan 0.000 0.544 218 P HA 0.065 nan 4.420 nan 0.000 0.272 218 P C -0.017 177.276 177.300 -0.012 0.000 1.223 218 P CA -0.217 62.896 63.100 0.022 0.000 0.784 218 P CB 0.984 32.694 31.700 0.016 0.000 0.923 219 V N 3.903 123.786 119.914 -0.052 0.000 2.530 219 V HA 0.188 4.308 4.120 -0.001 0.000 0.282 219 V C 1.055 177.115 176.094 -0.056 0.000 1.048 219 V CA -0.078 62.158 62.300 -0.108 0.000 0.997 219 V CB 0.147 31.809 31.823 -0.267 0.000 0.987 219 V HN 0.502 nan 8.190 nan 0.000 0.477 220 R N 5.332 125.815 120.500 -0.028 0.000 2.437 220 R HA 0.686 5.026 4.340 -0.001 0.000 0.310 220 R C -1.128 175.170 176.300 -0.004 0.000 0.955 220 R CA -0.491 55.601 56.100 -0.013 0.000 0.851 220 R CB 1.826 32.123 30.300 -0.003 0.000 1.161 220 R HN 0.595 nan 8.270 nan 0.000 0.446 221 I N 5.170 125.736 120.570 -0.006 0.000 2.493 221 I HA 0.192 4.361 4.170 -0.001 0.000 0.279 221 I C 0.172 176.291 176.117 0.002 0.000 1.045 221 I CA -0.108 61.192 61.300 0.000 0.000 1.106 221 I CB 1.238 39.234 38.000 -0.006 0.000 1.216 221 I HN 0.561 nan 8.210 nan 0.000 0.459 222 L N 7.088 128.313 121.223 0.005 0.000 3.031 222 L HA 0.746 5.085 4.340 -0.001 0.000 0.167 222 L C 0.370 177.243 176.870 0.005 0.000 1.203 222 L CA -0.139 54.704 54.840 0.005 0.000 0.857 222 L CB 0.206 42.269 42.059 0.006 0.000 1.368 222 L HN 0.471 nan 8.230 nan 0.000 0.534 223 V N 0.000 119.917 119.914 0.005 0.000 2.409 223 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 223 V CA 0.000 nan 62.300 nan 0.000 1.235 223 V CB 0.000 nan 31.823 nan 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556