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 2h2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXYSQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.401 55.300 0.167 0.000 0.988 1 M CB 0.000 32.776 32.600 0.294 0.000 1.302 2 K N 1.391 121.901 120.400 0.185 0.000 2.412 2 K HA 0.230 4.556 4.320 0.010 0.000 0.284 2 K C 0.378 177.138 176.600 0.267 0.000 1.046 2 K CA 0.088 56.477 56.287 0.169 0.000 0.999 2 K CB 0.631 33.207 32.500 0.126 0.000 0.941 2 K HN 0.492 nan 8.250 nan 0.000 0.474 3 M N 2.211 121.912 119.600 0.169 0.000 2.510 3 M HA -0.044 4.442 4.480 0.010 0.000 0.256 3 M C 1.735 178.163 176.300 0.213 0.000 1.132 3 M CA 0.877 56.280 55.300 0.172 0.000 1.105 3 M CB -0.463 32.150 32.600 0.021 0.000 1.375 3 M HN 0.559 nan 8.290 nan 0.000 0.477 4 K N 1.457 121.946 120.400 0.149 0.000 2.015 4 K HA -0.229 4.097 4.320 0.010 0.000 0.216 4 K C 1.664 178.343 176.600 0.130 0.000 1.052 4 K CA 2.060 58.413 56.287 0.111 0.000 0.937 4 K CB 0.015 32.562 32.500 0.079 0.000 0.719 4 K HN 0.357 nan 8.250 nan 0.000 0.446 5 E N -0.632 119.672 120.200 0.174 0.000 2.118 5 E HA -0.214 4.143 4.350 0.010 0.000 0.195 5 E C 1.892 178.620 176.600 0.213 0.000 0.992 5 E CA 1.386 57.887 56.400 0.169 0.000 0.804 5 E CB -0.207 29.598 29.700 0.174 0.000 0.741 5 E HN 0.359 nan 8.360 nan 0.000 0.458 6 F N 1.320 121.387 119.950 0.195 0.000 2.113 6 F HA -0.118 4.382 4.527 -0.044 0.000 0.297 6 F C 1.901 177.753 175.800 0.088 0.000 1.103 6 F CA 1.155 59.265 58.000 0.184 0.000 1.248 6 F CB -0.192 38.928 39.000 0.201 0.000 0.999 6 F HN -0.107 nan 8.300 nan 0.000 0.475 7 L N 0.076 121.272 121.223 -0.045 0.000 2.079 7 L HA -0.235 4.111 4.340 0.010 0.000 0.210 7 L C 2.168 178.934 176.870 -0.173 0.000 1.081 7 L CA 1.462 56.204 54.840 -0.165 0.000 0.752 7 L CB -0.907 41.147 42.059 -0.008 0.000 0.896 7 L HN 0.121 nan 8.230 nan 0.000 0.433 8 D N 0.181 120.530 120.400 -0.085 0.000 2.097 8 D HA -0.144 4.502 4.640 0.010 0.000 0.195 8 D C 2.424 178.663 176.300 -0.102 0.000 0.989 8 D CA 1.151 55.111 54.000 -0.066 0.000 0.827 8 D CB -0.179 40.610 40.800 -0.018 0.000 0.966 8 D HN 0.268 nan 8.370 nan 0.000 0.456 9 L N 0.160 121.307 121.223 -0.125 0.000 2.046 9 L HA -0.159 4.187 4.340 0.010 0.000 0.208 9 L C 2.460 179.212 176.870 -0.197 0.000 1.077 9 L CA 0.479 55.243 54.840 -0.127 0.000 0.747 9 L CB -0.338 41.669 42.059 -0.086 0.000 0.896 9 L HN 0.072 nan 8.230 nan 0.000 0.432 10 L N 0.113 121.117 121.223 -0.365 0.000 2.046 10 L HA -0.173 4.173 4.340 0.010 0.000 0.208 10 L C 2.234 178.993 176.870 -0.186 0.000 1.077 10 L CA 1.770 56.402 54.840 -0.347 0.000 0.747 10 L CB -0.637 41.083 42.059 -0.566 0.000 0.896 10 L HN 0.250 nan 8.230 nan 0.000 0.432 11 N N -0.318 118.287 118.700 -0.157 0.000 2.331 11 N HA -0.123 4.623 4.740 0.010 0.000 0.180 11 N C 1.537 177.006 175.510 -0.069 0.000 1.019 11 N CA 1.149 54.142 53.050 -0.094 0.000 0.881 11 N CB 0.010 38.452 38.487 -0.075 0.000 0.972 11 N HN 0.579 nan 8.380 nan 0.000 0.435 12 E N 0.134 120.291 120.200 -0.072 0.000 2.318 12 E HA 0.050 4.406 4.350 0.010 0.000 0.193 12 E C 0.324 176.897 176.600 -0.045 0.000 0.998 12 E CA -0.107 56.263 56.400 -0.049 0.000 0.859 12 E CB 0.254 29.929 29.700 -0.042 0.000 0.812 12 E HN -0.007 nan 8.360 nan 0.000 0.492 13 S N 0.912 116.577 115.700 -0.057 0.000 2.533 13 S HA 0.008 4.484 4.470 0.010 0.000 0.282 13 S C 1.190 175.768 174.600 -0.036 0.000 1.304 13 S CA -0.397 57.776 58.200 -0.045 0.000 1.063 13 S CB 0.596 63.764 63.200 -0.053 0.000 0.881 13 S HN 0.257 nan 8.310 nan 0.000 0.493 14 R N 3.917 124.400 120.500 -0.027 0.000 2.127 14 R HA 0.282 4.628 4.340 0.010 0.000 0.217 14 R C 0.271 176.558 176.300 -0.022 0.000 1.074 14 R CA 0.245 56.332 56.100 -0.023 0.000 0.991 14 R CB -0.007 30.282 30.300 -0.018 0.000 0.895 14 R HN 0.450 nan 8.270 nan 0.000 0.450 15 L N 1.854 123.064 121.223 -0.022 0.000 2.491 15 L HA 0.439 4.785 4.340 0.010 0.000 0.267 15 L C -1.786 175.072 176.870 -0.021 0.000 0.971 15 L CA -0.109 54.718 54.840 -0.020 0.000 0.857 15 L CB 2.286 44.334 42.059 -0.018 0.000 1.226 15 L HN 0.082 nan 8.230 nan 0.000 0.408 16 T N 4.527 119.069 114.554 -0.021 0.000 2.824 16 T HA 0.687 5.043 4.350 0.010 0.000 0.282 16 T C -0.247 174.444 174.700 -0.014 0.000 0.993 16 T CA -0.413 61.678 62.100 -0.016 0.000 0.967 16 T CB 2.144 71.002 68.868 -0.016 0.000 0.960 16 T HN 0.489 nan 8.240 nan 0.000 0.441 17 V N 0.617 120.522 119.914 -0.015 0.000 3.001 17 V HA 1.008 5.134 4.120 0.010 0.000 0.314 17 V C -0.244 175.838 176.094 -0.021 0.000 1.099 17 V CA -0.997 61.287 62.300 -0.026 0.000 0.989 17 V CB 1.858 33.658 31.823 -0.039 0.000 1.040 17 V HN 0.976 nan 8.190 nan 0.000 0.434 18 T N 1.217 115.747 114.554 -0.039 0.000 2.893 18 T HA 0.773 5.130 4.350 0.010 0.000 0.291 18 T C -1.087 173.569 174.700 -0.073 0.000 1.028 18 T CA -0.590 61.488 62.100 -0.038 0.000 0.995 18 T CB 1.652 70.507 68.868 -0.023 0.000 1.051 18 T HN 1.303 nan 8.240 nan 0.000 0.470 19 L N 2.889 124.071 121.223 -0.068 0.000 2.349 19 L HA 0.747 5.093 4.340 0.010 0.000 0.278 19 L C -0.044 176.793 176.870 -0.056 0.000 0.996 19 L CA -0.059 54.731 54.840 -0.082 0.000 0.825 19 L CB 1.761 43.762 42.059 -0.097 0.000 1.243 19 L HN 1.120 nan 8.230 nan 0.000 0.412 20 T N 1.507 116.041 114.554 -0.032 0.000 2.885 20 T HA 0.957 5.313 4.350 0.010 0.000 0.285 20 T C 0.024 174.745 174.700 0.035 0.000 1.019 20 T CA -0.171 61.949 62.100 0.034 0.000 1.010 20 T CB 1.733 70.714 68.868 0.188 0.000 1.022 20 T HN 0.841 nan 8.240 nan 0.000 0.466 21 G N -0.240 108.579 108.800 0.032 0.000 3.211 21 G HA2 0.622 4.588 3.960 0.010 0.000 0.262 21 G HA3 0.622 4.588 3.960 0.010 0.000 0.262 21 G C 0.995 175.921 174.900 0.043 0.000 1.352 21 G CA -0.441 44.680 45.100 0.035 0.000 1.004 21 G HN 1.009 nan 8.290 nan 0.000 0.559 22 A N -0.820 122.028 122.820 0.046 0.000 1.986 22 A HA 0.045 4.371 4.320 0.010 0.000 0.220 22 A C 2.476 180.069 177.584 0.016 0.000 1.171 22 A CA 2.572 54.634 52.037 0.041 0.000 0.640 22 A CB -1.027 18.000 19.000 0.044 0.000 0.811 22 A HN 1.352 nan 8.150 nan 0.000 0.451 23 G N -0.671 108.131 108.800 0.002 0.000 2.498 23 G HA2 -0.124 3.842 3.960 0.010 0.000 0.219 23 G HA3 -0.124 3.842 3.960 0.010 0.000 0.219 23 G C 1.397 176.275 174.900 -0.037 0.000 1.119 23 G CA 0.938 46.028 45.100 -0.017 0.000 0.766 23 G HN 0.583 nan 8.290 nan 0.000 0.552 24 I N -0.415 120.127 120.570 -0.047 0.000 3.226 24 I HA 0.085 4.261 4.170 0.010 0.000 0.277 24 I C 1.861 177.905 176.117 -0.122 0.000 1.243 24 I CA 0.538 61.758 61.300 -0.133 0.000 1.459 24 I CB 0.425 38.315 38.000 -0.182 0.000 1.093 24 I HN 0.057 nan 8.210 nan 0.000 0.453 25 S N -0.603 115.103 115.700 0.010 0.000 2.512 25 S HA -0.009 4.467 4.470 0.010 0.000 0.216 25 S C 1.732 176.361 174.600 0.048 0.000 1.006 25 S CA 0.755 59.014 58.200 0.097 0.000 0.915 25 S CB 0.178 63.447 63.200 0.116 0.000 0.824 25 S HN 0.582 nan 8.310 nan 0.000 0.497 26 T N 1.266 115.827 114.554 0.012 0.000 2.833 26 T HA -0.021 4.335 4.350 0.010 0.000 0.269 26 T C -0.998 173.703 174.700 0.002 0.000 1.054 26 T CA 1.057 63.154 62.100 -0.006 0.000 1.135 26 T CB -1.781 67.075 68.868 -0.020 0.000 0.869 26 T HN 0.255 nan 8.240 nan 0.000 0.466 27 P HA 0.128 nan 4.420 nan 0.000 0.226 27 P C 1.297 178.612 177.300 0.025 0.000 1.153 27 P CA 0.688 63.793 63.100 0.009 0.000 0.777 27 P CB -0.100 31.601 31.700 0.001 0.000 0.794 28 S N -1.606 114.121 115.700 0.045 0.000 2.593 28 S HA 0.294 4.770 4.470 0.010 0.000 0.217 28 S C 1.489 176.104 174.600 0.024 0.000 0.966 28 S CA 0.662 58.890 58.200 0.047 0.000 0.914 28 S CB -0.589 62.657 63.200 0.076 0.000 0.776 28 S HN 0.316 nan 8.310 nan 0.000 0.523 29 G N 1.516 110.325 108.800 0.014 0.000 2.144 29 G HA2 -0.201 3.765 3.960 0.010 0.000 0.218 29 G HA3 -0.201 3.765 3.960 0.010 0.000 0.218 29 G C -0.019 174.879 174.900 -0.003 0.000 0.988 29 G CA -0.424 44.678 45.100 0.004 0.000 0.659 29 G HN 0.503 nan 8.290 nan 0.000 0.522 30 I N 3.180 123.750 120.570 -0.001 0.000 2.306 30 I HA 0.281 4.457 4.170 0.010 0.000 0.288 30 I C -1.610 174.468 176.117 -0.066 0.000 1.036 30 I CA -2.216 59.080 61.300 -0.007 0.000 1.221 30 I CB 1.353 39.373 38.000 0.034 0.000 1.385 30 I HN -0.059 nan 8.210 nan 0.000 0.472 31 P HA 0.031 nan 4.420 nan 0.000 0.272 31 P C -0.897 176.155 177.300 -0.412 0.000 1.223 31 P CA -0.153 62.796 63.100 -0.251 0.000 0.784 31 P CB 1.083 32.615 31.700 -0.279 0.000 0.923 32 D N 1.319 121.550 120.400 -0.281 0.000 2.249 32 D HA 0.302 4.948 4.640 0.010 0.000 0.246 32 D C -0.453 175.708 176.300 -0.232 0.000 1.114 32 D CA -0.306 53.581 54.000 -0.190 0.000 0.854 32 D CB 0.019 40.792 40.800 -0.044 0.000 1.132 32 D HN 0.060 nan 8.370 nan 0.000 0.461 44 S N 1.248 116.928 115.700 -0.033 0.000 2.568 44 S HA 0.043 4.520 4.470 0.010 0.000 0.282 44 S C 0.992 175.421 174.600 -0.286 0.000 1.338 44 S CA 0.194 58.269 58.200 -0.209 0.000 1.045 44 S CB 0.661 63.613 63.200 -0.413 0.000 0.873 44 S HN 0.747 nan 8.310 nan 0.000 0.516 45 Q N 2.899 122.576 119.800 -0.204 0.000 2.436 45 Q HA 0.048 4.394 4.340 0.010 0.000 0.209 45 Q C 0.422 176.299 176.000 -0.206 0.000 0.965 45 Q CA 0.824 56.536 55.803 -0.151 0.000 0.910 45 Q CB -0.208 28.482 28.738 -0.081 0.000 0.980 45 Q HN 0.578 nan 8.270 nan 0.000 0.491 46 N N 0.755 119.235 118.700 -0.367 0.000 2.276 46 N HA 0.009 4.755 4.740 0.010 0.000 0.212 46 N C 1.162 176.329 175.510 -0.572 0.000 1.127 46 N CA 0.108 52.946 53.050 -0.353 0.000 0.834 46 N CB 1.062 39.381 38.487 -0.280 0.000 1.014 46 N HN 0.101 nan 8.380 nan 0.000 0.491 47 V N -0.171 119.324 119.914 -0.698 0.000 2.688 47 V HA -0.139 3.988 4.120 0.010 0.000 0.256 47 V C 0.742 176.743 176.094 -0.155 0.000 1.084 47 V CA 1.535 63.465 62.300 -0.618 0.000 1.103 47 V CB -0.494 30.735 31.823 -0.989 0.000 0.688 47 V HN 0.105 nan 8.190 nan 0.000 0.480 48 F N -0.171 119.826 119.950 0.078 0.000 2.641 48 F HA 0.371 4.905 4.527 0.012 0.000 0.302 48 F C 0.451 176.550 175.800 0.499 0.000 1.098 48 F CA -0.936 57.245 58.000 0.302 0.000 1.318 48 F CB 0.114 39.196 39.000 0.136 0.000 1.035 48 F HN 0.177 nan 8.300 nan 0.000 0.551 49 D N 0.126 120.811 120.400 0.475 0.000 2.210 49 D HA 0.110 4.756 4.640 0.010 0.000 0.249 49 D C 1.472 177.900 176.300 0.213 0.000 1.078 49 D CA -0.158 54.064 54.000 0.370 0.000 0.875 49 D CB 1.639 42.581 40.800 0.237 0.000 1.175 49 D HN -0.020 nan 8.370 nan 0.000 0.440 50 I N 2.367 123.004 120.570 0.112 0.000 2.264 50 I HA -0.250 3.926 4.170 0.010 0.000 0.248 50 I C 1.730 177.800 176.117 -0.078 0.000 1.111 50 I CA 1.602 62.789 61.300 -0.188 0.000 1.382 50 I CB -0.126 37.851 38.000 -0.038 0.000 1.060 50 I HN 0.424 nan 8.210 nan 0.000 0.418 51 D N -0.551 119.904 120.400 0.092 0.000 2.178 51 D HA -0.287 4.359 4.640 0.010 0.000 0.202 51 D C 2.172 178.522 176.300 0.083 0.000 0.974 51 D CA 1.181 55.252 54.000 0.118 0.000 0.841 51 D CB -1.003 39.867 40.800 0.116 0.000 0.953 51 D HN 0.432 nan 8.370 nan 0.000 0.478 52 F N 0.623 120.567 119.950 -0.010 0.000 2.163 52 F HA -0.032 4.502 4.527 0.010 0.000 0.297 52 F C 2.098 177.855 175.800 -0.071 0.000 1.094 52 F CA 0.749 58.759 58.000 0.016 0.000 1.290 52 F CB -0.429 38.611 39.000 0.066 0.000 1.017 52 F HN -0.109 nan 8.300 nan 0.000 0.483 53 F N 0.012 119.795 119.950 -0.278 0.000 2.069 53 F HA -0.271 4.262 4.527 0.011 0.000 0.298 53 F C 1.992 177.493 175.800 -0.498 0.000 1.113 53 F CA 1.879 59.519 58.000 -0.600 0.000 1.214 53 F CB -1.096 37.082 39.000 -1.370 0.000 0.978 53 F HN 0.000 nan 8.300 nan 0.000 0.474 54 Y N 0.221 120.248 120.300 -0.454 0.000 2.293 54 Y HA -0.142 4.414 4.550 0.011 0.000 0.291 54 Y C 2.802 178.422 175.900 -0.468 0.000 1.137 54 Y CA 1.379 59.210 58.100 -0.448 0.000 1.202 54 Y CB -1.179 37.159 38.460 -0.204 0.000 0.990 54 Y HN 0.067 nan 8.280 nan 0.000 0.537 55 S N -1.775 113.716 115.700 -0.349 0.000 2.395 55 S HA -0.052 4.424 4.470 0.010 0.000 0.225 55 S C 0.384 174.464 174.600 -0.866 0.000 1.027 55 S CA 0.863 58.714 58.200 -0.581 0.000 0.965 55 S CB -0.083 62.734 63.200 -0.637 0.000 0.812 55 S HN 0.437 nan 8.310 nan 0.000 0.482 56 H N 0.325 119.059 119.070 -0.559 0.000 2.439 56 H HA 0.249 4.811 4.556 0.010 0.000 0.230 56 H C -2.157 172.883 175.328 -0.480 0.000 1.420 56 H CA -1.660 54.064 56.048 -0.541 0.000 1.305 56 H CB 0.506 29.805 29.762 -0.772 0.000 1.667 56 H HN 0.275 nan 8.280 nan 0.000 0.515 57 P HA -0.186 nan 4.420 nan 0.000 0.218 57 P C 1.472 178.825 177.300 0.087 0.000 1.149 57 P CA 1.181 64.058 63.100 -0.371 0.000 0.817 57 P CB 0.526 31.946 31.700 -0.466 0.000 0.785 58 E N 0.843 121.095 120.200 0.087 0.000 2.150 58 E HA -0.190 4.166 4.350 0.010 0.000 0.193 58 E C 1.610 178.321 176.600 0.185 0.000 0.985 58 E CA 1.216 57.720 56.400 0.174 0.000 0.814 58 E CB -0.896 28.864 29.700 0.099 0.000 0.752 58 E HN 0.223 nan 8.360 nan 0.000 0.466 59 E N 0.173 120.456 120.200 0.140 0.000 2.152 59 E HA -0.060 4.296 4.350 0.010 0.000 0.192 59 E C 1.839 178.599 176.600 0.266 0.000 0.983 59 E CA 0.520 57.040 56.400 0.201 0.000 0.818 59 E CB -0.485 29.334 29.700 0.199 0.000 0.758 59 E HN 0.356 nan 8.360 nan 0.000 0.467 60 F N 0.579 120.603 119.950 0.124 0.000 2.113 60 F HA -0.224 4.309 4.527 0.009 0.000 0.297 60 F C 1.930 177.730 175.800 -0.001 0.000 1.103 60 F CA 1.273 59.332 58.000 0.097 0.000 1.248 60 F CB -0.337 38.706 39.000 0.072 0.000 0.999 60 F HN -0.065 nan 8.300 nan 0.000 0.475 61 Y N 0.320 120.707 120.300 0.144 0.000 2.439 61 Y HA -0.053 4.503 4.550 0.010 0.000 0.292 61 Y C 2.648 178.490 175.900 -0.097 0.000 1.130 61 Y CA 1.347 59.446 58.100 -0.002 0.000 1.254 61 Y CB -0.723 37.857 38.460 0.200 0.000 1.000 61 Y HN 0.062 nan 8.280 nan 0.000 0.554 62 R N -0.509 120.053 120.500 0.103 0.000 2.073 62 R HA -0.174 4.172 4.340 0.010 0.000 0.229 62 R C 2.135 178.370 176.300 -0.107 0.000 1.120 62 R CA 1.440 57.590 56.100 0.084 0.000 0.967 62 R CB -0.558 29.850 30.300 0.180 0.000 0.862 62 R HN 0.341 nan 8.270 nan 0.000 0.436 63 F N 0.983 120.644 119.950 -0.481 0.000 2.146 63 F HA 0.015 4.548 4.527 0.010 0.000 0.298 63 F C 1.949 177.268 175.800 -0.801 0.000 1.096 63 F CA 1.195 58.587 58.000 -1.015 0.000 1.275 63 F CB -0.526 37.865 39.000 -1.015 0.000 1.008 63 F HN 0.057 nan 8.300 nan 0.000 0.480 64 A N 0.816 122.982 122.820 -1.089 0.000 1.978 64 A HA -0.243 4.083 4.320 0.010 0.000 0.220 64 A C 2.232 179.134 177.584 -1.137 0.000 1.170 64 A CA 1.935 53.174 52.037 -1.330 0.000 0.636 64 A CB -0.798 17.420 19.000 -1.304 0.000 0.810 64 A HN 0.522 nan 8.150 nan 0.000 0.448 65 K N -1.020 119.034 120.400 -0.576 0.000 2.280 65 K HA -0.157 4.169 4.320 0.010 0.000 0.202 65 K C 1.898 178.418 176.600 -0.133 0.000 1.047 65 K CA 1.539 57.771 56.287 -0.091 0.000 0.942 65 K CB 0.005 32.552 32.500 0.079 0.000 0.739 65 K HN 0.756 nan 8.250 nan 0.000 0.457 66 E N -0.969 119.036 120.200 -0.326 0.000 2.399 66 E HA 0.014 4.370 4.350 0.010 0.000 0.205 66 E C 1.379 177.801 176.600 -0.296 0.000 0.906 66 E CA 0.139 56.421 56.400 -0.197 0.000 0.998 66 E CB 0.667 30.358 29.700 -0.016 0.000 1.002 66 E HN 0.255 nan 8.360 nan 0.000 0.501 67 G N 0.162 108.527 108.800 -0.725 0.000 3.192 67 G HA2 0.233 4.199 3.960 0.010 0.000 0.239 67 G HA3 0.233 4.199 3.960 0.010 0.000 0.239 67 G C 0.976 175.636 174.900 -0.400 0.000 1.084 67 G CA -0.108 44.660 45.100 -0.553 0.000 0.784 67 G HN 0.136 nan 8.290 nan 0.000 0.540 68 I N -1.368 118.875 120.570 -0.545 0.000 3.746 68 I HA 0.223 4.399 4.170 0.010 0.000 0.262 68 I C 1.631 177.685 176.117 -0.105 0.000 1.153 68 I CA -0.104 60.998 61.300 -0.330 0.000 1.395 68 I CB 0.048 37.706 38.000 -0.569 0.000 1.589 68 I HN -0.080 nan 8.210 nan 0.000 0.441 69 F N 1.943 121.854 119.950 -0.065 0.000 2.161 69 F HA -0.052 4.481 4.527 0.009 0.000 0.300 69 F C -0.528 175.268 175.800 -0.007 0.000 1.089 69 F CA 0.979 58.974 58.000 -0.009 0.000 1.282 69 F CB -2.518 36.470 39.000 -0.020 0.000 1.010 69 F HN 0.077 nan 8.300 nan 0.000 0.485 70 P HA -0.176 nan 4.420 nan 0.000 0.220 70 P C 1.745 179.088 177.300 0.072 0.000 1.148 70 P CA 1.536 64.685 63.100 0.083 0.000 0.803 70 P CB -0.417 31.305 31.700 0.037 0.000 0.782 71 M N -2.990 116.658 119.600 0.079 0.000 2.630 71 M HA 0.006 4.492 4.480 0.010 0.000 0.254 71 M C 1.315 177.654 176.300 0.066 0.000 1.092 71 M CA 1.524 56.867 55.300 0.070 0.000 1.087 71 M CB -1.010 31.643 32.600 0.088 0.000 1.453 71 M HN -0.126 nan 8.290 nan 0.000 0.509 72 L N 0.407 121.684 121.223 0.090 0.000 2.275 72 L HA -0.132 4.214 4.340 0.010 0.000 0.215 72 L C 1.872 178.767 176.870 0.042 0.000 1.119 72 L CA 0.839 55.724 54.840 0.075 0.000 0.790 72 L CB -0.480 41.636 42.059 0.095 0.000 0.919 72 L HN 0.392 nan 8.230 nan 0.000 0.443 73 Q N -0.153 119.670 119.800 0.038 0.000 2.425 73 Q HA 0.227 4.573 4.340 0.010 0.000 0.204 73 Q C 0.690 176.697 176.000 0.012 0.000 0.933 73 Q CA 0.129 55.945 55.803 0.022 0.000 0.939 73 Q CB 0.092 28.844 28.738 0.024 0.000 1.044 73 Q HN 0.368 nan 8.270 nan 0.000 0.513 74 A N 1.046 123.871 122.820 0.010 0.000 2.498 74 A HA 0.243 4.569 4.320 0.010 0.000 0.239 74 A C -0.182 177.386 177.584 -0.027 0.000 1.068 74 A CA 0.058 52.092 52.037 -0.005 0.000 0.766 74 A CB 0.280 19.276 19.000 -0.006 0.000 1.003 74 A HN 0.124 nan 8.150 nan 0.000 0.497 75 K N 2.707 123.091 120.400 -0.026 0.000 2.203 75 K HA 0.498 4.824 4.320 0.010 0.000 0.251 75 K C -2.708 173.856 176.600 -0.060 0.000 0.944 75 K CA -1.912 54.353 56.287 -0.037 0.000 0.829 75 K CB 1.570 34.064 32.500 -0.010 0.000 1.125 75 K HN 0.528 nan 8.250 nan 0.000 0.430 76 P HA -0.022 nan 4.420 nan 0.000 0.271 76 P C -1.279 176.077 177.300 0.094 0.000 1.218 76 P CA -0.213 62.814 63.100 -0.121 0.000 0.780 76 P CB 0.542 32.163 31.700 -0.132 0.000 0.901 77 N N 1.666 120.562 118.700 0.327 0.000 2.671 77 N HA 0.164 4.910 4.740 0.010 0.000 0.303 77 N C 0.920 176.501 175.510 0.119 0.000 1.277 77 N CA -0.841 52.311 53.050 0.170 0.000 0.933 77 N CB -0.489 38.070 38.487 0.121 0.000 1.190 77 N HN 0.111 nan 8.380 nan 0.000 0.600 78 L N -0.731 120.522 121.223 0.050 0.000 2.129 78 L HA -0.031 4.316 4.340 0.010 0.000 0.212 78 L C 2.073 178.951 176.870 0.013 0.000 1.087 78 L CA 2.116 56.971 54.840 0.024 0.000 0.757 78 L CB -1.156 40.904 42.059 0.001 0.000 0.896 78 L HN 0.796 nan 8.230 nan 0.000 0.434 79 A N -1.552 121.249 122.820 -0.030 0.000 1.897 79 A HA -0.210 4.116 4.320 0.010 0.000 0.215 79 A C 2.056 179.618 177.584 -0.038 0.000 1.181 79 A CA 1.629 53.627 52.037 -0.065 0.000 0.620 79 A CB -0.906 18.006 19.000 -0.148 0.000 0.821 79 A HN 0.632 nan 8.150 nan 0.000 0.443 80 H N -0.825 118.266 119.070 0.035 0.000 2.353 80 H HA -0.074 4.488 4.556 0.011 0.000 0.300 80 H C 2.036 177.410 175.328 0.077 0.000 1.090 80 H CA 1.600 57.683 56.048 0.058 0.000 1.327 80 H CB -0.157 29.581 29.762 -0.040 0.000 1.383 80 H HN 0.250 nan 8.280 nan 0.000 0.508 81 V N 0.723 120.738 119.914 0.169 0.000 2.407 81 V HA -0.217 3.909 4.120 0.010 0.000 0.248 81 V C 2.378 178.520 176.094 0.079 0.000 1.055 81 V CA 1.453 63.815 62.300 0.104 0.000 1.049 81 V CB -0.587 31.276 31.823 0.068 0.000 0.662 81 V HN 0.279 nan 8.190 nan 0.000 0.455 82 L N -0.083 121.178 121.223 0.064 0.000 2.042 82 L HA -0.175 4.172 4.340 0.010 0.000 0.210 82 L C 2.199 179.111 176.870 0.069 0.000 1.076 82 L CA 1.951 56.820 54.840 0.049 0.000 0.749 82 L CB -0.576 41.501 42.059 0.029 0.000 0.893 82 L HN 0.217 nan 8.230 nan 0.000 0.432 83 L N -0.686 120.595 121.223 0.096 0.000 2.083 83 L HA -0.181 4.165 4.340 0.010 0.000 0.209 83 L C 2.676 179.591 176.870 0.076 0.000 1.083 83 L CA 1.129 56.025 54.840 0.094 0.000 0.752 83 L CB -0.980 41.150 42.059 0.118 0.000 0.899 83 L HN 0.410 nan 8.230 nan 0.000 0.433 84 A N 0.192 123.066 122.820 0.089 0.000 1.898 84 A HA -0.201 4.125 4.320 0.010 0.000 0.216 84 A C 2.332 179.943 177.584 0.044 0.000 1.181 84 A CA 1.569 53.645 52.037 0.065 0.000 0.620 84 A CB -0.298 18.745 19.000 0.072 0.000 0.819 84 A HN 0.309 nan 8.150 nan 0.000 0.442 85 K N -0.376 120.050 120.400 0.043 0.000 2.097 85 K HA 0.025 4.351 4.320 0.010 0.000 0.205 85 K C 1.799 178.414 176.600 0.025 0.000 1.050 85 K CA 1.144 57.448 56.287 0.029 0.000 0.938 85 K CB -0.321 32.194 32.500 0.025 0.000 0.718 85 K HN 0.457 nan 8.250 nan 0.000 0.442 86 L N 0.835 122.077 121.223 0.033 0.000 2.093 86 L HA -0.162 4.184 4.340 0.010 0.000 0.208 86 L C 2.615 179.495 176.870 0.018 0.000 1.085 86 L CA 1.166 56.023 54.840 0.029 0.000 0.755 86 L CB -0.368 41.720 42.059 0.048 0.000 0.904 86 L HN 0.301 nan 8.230 nan 0.000 0.435 87 E N 0.606 120.818 120.200 0.020 0.000 2.077 87 E HA -0.303 4.053 4.350 0.010 0.000 0.193 87 E C 2.014 178.619 176.600 0.007 0.000 0.989 87 E CA 1.467 57.873 56.400 0.010 0.000 0.800 87 E CB 0.127 29.834 29.700 0.011 0.000 0.746 87 E HN 0.344 nan 8.360 nan 0.000 0.452 88 E N 0.943 121.150 120.200 0.011 0.000 2.118 88 E HA -0.173 4.183 4.350 0.010 0.000 0.195 88 E C 1.423 178.025 176.600 0.003 0.000 0.992 88 E CA 1.555 57.959 56.400 0.008 0.000 0.804 88 E CB 0.058 29.764 29.700 0.010 0.000 0.741 88 E HN 0.162 nan 8.360 nan 0.000 0.458 89 K N -1.189 119.213 120.400 0.003 0.000 2.487 89 K HA 0.155 4.481 4.320 0.010 0.000 0.192 89 K C 0.858 177.454 176.600 -0.006 0.000 1.027 89 K CA 0.466 56.752 56.287 -0.002 0.000 1.054 89 K CB 0.309 32.808 32.500 -0.002 0.000 0.824 89 K HN 0.289 nan 8.250 nan 0.000 0.510 90 G N 1.492 110.290 108.800 -0.005 0.000 2.160 90 G HA2 -0.261 3.705 3.960 0.010 0.000 0.251 90 G HA3 -0.261 3.705 3.960 0.010 0.000 0.251 90 G C 0.519 175.412 174.900 -0.012 0.000 1.008 90 G CA 0.034 45.129 45.100 -0.008 0.000 0.724 90 G HN 0.306 nan 8.290 nan 0.000 0.514 91 L N -0.656 120.561 121.223 -0.010 0.000 2.585 91 L HA 0.399 4.745 4.340 0.010 0.000 0.226 91 L C 0.485 177.349 176.870 -0.010 0.000 1.113 91 L CA 0.125 54.955 54.840 -0.017 0.000 0.876 91 L CB 0.159 42.206 42.059 -0.020 0.000 1.072 91 L HN 0.160 nan 8.230 nan 0.000 0.468 92 I N -0.370 120.198 120.570 -0.003 0.000 2.534 92 I HA 0.134 4.310 4.170 0.010 0.000 0.288 92 I C 0.694 176.805 176.117 -0.011 0.000 1.077 92 I CA -0.155 61.144 61.300 -0.001 0.000 1.051 92 I CB 2.020 40.025 38.000 0.010 0.000 1.234 92 I HN -0.114 nan 8.210 nan 0.000 0.425 93 E N 5.250 125.440 120.200 -0.017 0.000 2.122 93 E HA 0.348 4.704 4.350 0.010 0.000 0.190 93 E C 0.148 176.732 176.600 -0.027 0.000 0.977 93 E CA 0.814 57.202 56.400 -0.020 0.000 0.820 93 E CB 0.599 30.285 29.700 -0.022 0.000 0.770 93 E HN 0.694 nan 8.360 nan 0.000 0.462 94 A N -0.959 121.839 122.820 -0.037 0.000 2.601 94 A HA 0.584 4.910 4.320 0.010 0.000 0.291 94 A C -1.660 175.876 177.584 -0.080 0.000 1.075 94 A CA -0.575 51.431 52.037 -0.053 0.000 0.671 94 A CB 1.536 20.505 19.000 -0.052 0.000 1.277 94 A HN -0.046 nan 8.150 nan 0.000 0.417 95 V N 1.754 121.596 119.914 -0.120 0.000 2.384 95 V HA 0.444 4.570 4.120 0.010 0.000 0.287 95 V C -0.519 175.463 176.094 -0.188 0.000 1.020 95 V CA -0.128 62.048 62.300 -0.206 0.000 0.850 95 V CB 1.135 32.725 31.823 -0.388 0.000 0.987 95 V HN 0.627 nan 8.190 nan 0.000 0.436 96 I N 4.225 124.698 120.570 -0.161 0.000 2.339 96 I HA 0.477 4.653 4.170 0.010 0.000 0.290 96 I C 0.196 176.229 176.117 -0.140 0.000 0.994 96 I CA 0.038 61.257 61.300 -0.136 0.000 1.191 96 I CB 1.854 39.785 38.000 -0.116 0.000 1.343 96 I HN 0.562 nan 8.210 nan 0.000 0.458 97 T N 4.055 118.535 114.554 -0.123 0.000 2.893 97 T HA 0.306 4.662 4.350 0.010 0.000 0.291 97 T C 0.328 174.939 174.700 -0.150 0.000 1.028 97 T CA -0.380 61.679 62.100 -0.068 0.000 0.995 97 T CB 1.723 70.643 68.868 0.086 0.000 1.051 97 T HN 0.661 nan 8.240 nan 0.000 0.470 98 Q N 1.516 121.239 119.800 -0.127 0.000 2.392 98 Q HA 0.196 4.542 4.340 0.010 0.000 0.203 98 Q C 0.043 176.056 176.000 0.021 0.000 0.917 98 Q CA -0.029 55.647 55.803 -0.211 0.000 0.939 98 Q CB 0.301 29.018 28.738 -0.036 0.000 1.063 98 Q HN 0.467 nan 8.270 nan 0.000 0.516 99 N N 1.303 120.026 118.700 0.039 0.000 2.530 99 N HA 0.117 4.863 4.740 0.010 0.000 0.277 99 N C 0.629 176.165 175.510 0.042 0.000 1.168 99 N CA 0.025 53.112 53.050 0.063 0.000 0.979 99 N CB 1.028 39.566 38.487 0.083 0.000 1.141 99 N HN 0.211 nan 8.380 nan 0.000 0.459 100 I N -2.195 118.391 120.570 0.027 0.000 4.018 100 I HA 0.189 4.365 4.170 0.010 0.000 0.337 100 I C 0.404 176.538 176.117 0.029 0.000 1.327 100 I CA -0.176 61.130 61.300 0.011 0.000 1.100 100 I CB -0.040 37.942 38.000 -0.029 0.000 1.025 100 I HN 0.207 nan 8.210 nan 0.000 0.396 101 D N 0.814 121.233 120.400 0.032 0.000 2.371 101 D HA -0.133 4.513 4.640 0.010 0.000 0.221 101 D C 1.146 177.438 176.300 -0.014 0.000 0.986 101 D CA 0.052 54.063 54.000 0.018 0.000 0.899 101 D CB -0.115 40.688 40.800 0.005 0.000 0.902 101 D HN 0.196 nan 8.370 nan 0.000 0.530 102 R N -0.894 119.602 120.500 -0.007 0.000 3.953 102 R HA -0.183 4.163 4.340 0.010 0.000 0.340 102 R C 1.034 177.285 176.300 -0.082 0.000 1.195 102 R CA 0.711 56.804 56.100 -0.011 0.000 0.929 102 R CB -2.235 28.071 30.300 0.010 0.000 1.402 102 R HN 0.394 nan 8.270 nan 0.000 0.540 103 L N -0.541 120.557 121.223 -0.209 0.000 2.201 103 L HA -0.131 4.215 4.340 0.010 0.000 0.212 103 L C 2.380 178.999 176.870 -0.419 0.000 1.105 103 L CA 1.156 55.726 54.840 -0.451 0.000 0.775 103 L CB -0.434 41.095 42.059 -0.884 0.000 0.913 103 L HN 0.275 nan 8.230 nan 0.000 0.440 104 H N 0.042 119.049 119.070 -0.104 0.000 2.357 104 H HA -0.150 4.410 4.556 0.006 0.000 0.301 104 H C 2.295 177.618 175.328 -0.008 0.000 1.082 104 H CA 1.462 57.520 56.048 0.015 0.000 1.342 104 H CB -0.008 29.790 29.762 0.061 0.000 1.389 104 H HN 0.371 nan 8.280 nan 0.000 0.511 105 Q N 0.467 120.325 119.800 0.096 0.000 2.119 105 Q HA -0.035 4.311 4.340 0.010 0.000 0.201 105 Q C 2.366 178.376 176.000 0.017 0.000 0.972 105 Q CA 0.862 56.696 55.803 0.051 0.000 0.847 105 Q CB -0.021 28.740 28.738 0.038 0.000 0.903 105 Q HN 0.322 nan 8.270 nan 0.000 0.433 106 R N -0.150 120.337 120.500 -0.022 0.000 2.189 106 R HA 0.039 4.385 4.340 0.010 0.000 0.223 106 R C 1.797 178.084 176.300 -0.022 0.000 1.092 106 R CA 0.973 57.053 56.100 -0.033 0.000 0.989 106 R CB -0.151 30.108 30.300 -0.069 0.000 0.876 106 R HN 0.180 nan 8.270 nan 0.000 0.457 107 A N -0.069 122.744 122.820 -0.011 0.000 2.208 107 A HA 0.216 4.542 4.320 0.010 0.000 0.209 107 A C 1.467 179.081 177.584 0.050 0.000 1.161 107 A CA 0.880 52.937 52.037 0.033 0.000 0.782 107 A CB 0.089 19.148 19.000 0.097 0.000 0.816 107 A HN 0.426 nan 8.150 nan 0.000 0.477 108 G N -1.386 107.441 108.800 0.044 0.000 2.179 108 G HA2 -0.185 3.781 3.960 0.010 0.000 0.220 108 G HA3 -0.185 3.781 3.960 0.010 0.000 0.220 108 G C 0.293 175.220 174.900 0.045 0.000 0.990 108 G CA 0.162 45.285 45.100 0.039 0.000 0.646 108 G HN 0.563 nan 8.290 nan 0.000 0.517 109 S N 0.311 116.050 115.700 0.066 0.000 2.549 109 S HA 0.336 4.813 4.470 0.010 0.000 0.283 109 S C 1.383 176.003 174.600 0.033 0.000 1.320 109 S CA 0.376 58.609 58.200 0.054 0.000 1.058 109 S CB 1.456 64.700 63.200 0.074 0.000 0.882 109 S HN 0.464 nan 8.310 nan 0.000 0.498 110 K N 1.300 121.710 120.400 0.017 0.000 2.242 110 K HA 0.076 4.402 4.320 0.010 0.000 0.200 110 K C 0.376 176.977 176.600 0.000 0.000 1.050 110 K CA 0.512 56.805 56.287 0.009 0.000 0.981 110 K CB 0.126 32.630 32.500 0.006 0.000 0.795 110 K HN 0.183 nan 8.250 nan 0.000 0.477 111 K N 1.838 122.232 120.400 -0.009 0.000 2.404 111 K HA 0.216 4.542 4.320 0.010 0.000 0.257 111 K C -1.599 174.977 176.600 -0.039 0.000 1.026 111 K CA -0.382 55.892 56.287 -0.021 0.000 0.951 111 K CB 1.091 33.577 32.500 -0.025 0.000 1.203 111 K HN -0.241 nan 8.250 nan 0.000 0.446 112 V N 6.102 125.995 119.914 -0.034 0.000 2.531 112 V HA 0.495 4.621 4.120 0.010 0.000 0.301 112 V C -0.294 175.773 176.094 -0.046 0.000 1.034 112 V CA -0.797 61.471 62.300 -0.053 0.000 0.865 112 V CB 1.649 33.465 31.823 -0.011 0.000 0.995 112 V HN 0.617 nan 8.190 nan 0.000 0.424 113 I N 3.886 124.415 120.570 -0.068 0.000 2.328 113 I HA 0.371 4.547 4.170 0.010 0.000 0.287 113 I C 0.205 176.279 176.117 -0.073 0.000 1.012 113 I CA -0.269 60.993 61.300 -0.063 0.000 1.195 113 I CB 1.302 39.260 38.000 -0.071 0.000 1.350 113 I HN 0.646 nan 8.210 nan 0.000 0.464 114 E N 6.778 126.944 120.200 -0.056 0.000 1.963 114 E HA 0.193 4.549 4.350 0.010 0.000 0.274 114 E C 0.758 177.300 176.600 -0.097 0.000 1.061 114 E CA -0.225 56.136 56.400 -0.064 0.000 0.847 114 E CB 1.045 30.730 29.700 -0.026 0.000 1.083 114 E HN 0.643 nan 8.360 nan 0.000 0.402 115 L N 1.425 122.535 121.223 -0.190 0.000 2.191 115 L HA -0.158 4.188 4.340 0.010 0.000 0.212 115 L C 1.206 177.982 176.870 -0.155 0.000 1.103 115 L CA 1.265 55.958 54.840 -0.244 0.000 0.769 115 L CB -0.294 41.499 42.059 -0.443 0.000 0.908 115 L HN 0.608 nan 8.230 nan 0.000 0.438 116 H N -1.209 117.802 119.070 -0.098 0.000 2.581 116 H HA 0.357 4.920 4.556 0.012 0.000 0.275 116 H C 1.048 176.284 175.328 -0.153 0.000 1.126 116 H CA -0.093 55.864 56.048 -0.152 0.000 1.097 116 H CB 0.547 30.181 29.762 -0.212 0.000 1.626 116 H HN 0.337 nan 8.280 nan 0.000 0.565 117 G N 1.888 110.686 108.800 -0.004 0.000 2.584 117 G HA2 -0.277 3.689 3.960 0.010 0.000 0.229 117 G HA3 -0.277 3.689 3.960 0.010 0.000 0.229 117 G C -0.729 174.154 174.900 -0.028 0.000 1.320 117 G CA -0.319 44.764 45.100 -0.029 0.000 0.891 117 G HN 0.672 nan 8.290 nan 0.000 0.573 118 N N -3.113 115.565 118.700 -0.037 0.000 2.708 118 N HA 0.536 5.282 4.740 0.010 0.000 0.257 118 N C 0.160 175.659 175.510 -0.020 0.000 1.373 118 N CA 0.007 53.050 53.050 -0.012 0.000 0.843 118 N CB 1.807 40.304 38.487 0.017 0.000 1.503 118 N HN 1.246 nan 8.380 nan 0.000 0.504 119 V N 0.062 119.997 119.914 0.034 0.000 3.573 119 V HA 0.095 4.221 4.120 0.010 0.000 0.270 119 V C 0.829 177.042 176.094 0.197 0.000 1.221 119 V CA 1.232 63.590 62.300 0.097 0.000 1.163 119 V CB -0.833 31.070 31.823 0.134 0.000 0.847 119 V HN 0.746 nan 8.190 nan 0.000 0.468 120 E N -0.288 120.004 120.200 0.153 0.000 2.364 120 E HA 0.114 4.470 4.350 0.010 0.000 0.196 120 E C 0.305 177.063 176.600 0.265 0.000 0.990 120 E CA 0.040 56.567 56.400 0.211 0.000 0.886 120 E CB 0.466 30.247 29.700 0.135 0.000 0.866 120 E HN 0.650 nan 8.360 nan 0.000 0.493 121 E N 0.168 120.468 120.200 0.167 0.000 2.191 121 E HA 0.405 4.761 4.350 0.010 0.000 0.278 121 E C -1.272 175.384 176.600 0.093 0.000 0.972 121 E CA -0.344 56.172 56.400 0.193 0.000 0.804 121 E CB 1.298 31.077 29.700 0.132 0.000 1.110 121 E HN -0.001 nan 8.360 nan 0.000 0.394 122 Y N 1.045 121.493 120.300 0.247 0.000 2.581 122 Y HA 0.486 5.043 4.550 0.010 0.000 0.345 122 Y C -0.920 175.198 175.900 0.364 0.000 1.036 122 Y CA -0.923 57.320 58.100 0.238 0.000 1.042 122 Y CB 1.733 40.335 38.460 0.236 0.000 1.289 122 Y HN 0.506 nan 8.280 nan 0.000 0.471 123 Y N -1.443 119.090 120.300 0.388 0.000 2.604 123 Y HA 0.515 5.071 4.550 0.010 0.000 0.331 123 Y C -1.159 174.936 175.900 0.324 0.000 1.158 123 Y CA -2.135 56.169 58.100 0.340 0.000 1.056 123 Y CB 0.186 38.764 38.460 0.197 0.000 1.330 123 Y HN 0.794 nan 8.280 nan 0.000 0.457 124 C N 3.855 123.455 119.300 0.500 0.000 2.632 124 C HA 0.361 4.827 4.460 0.010 0.000 0.415 124 C C 2.021 177.239 174.990 0.379 0.000 1.332 124 C CA 0.368 59.595 59.018 0.348 0.000 1.874 124 C CB -0.471 27.463 27.740 0.323 0.000 2.596 124 C HN 1.042 nan 8.230 nan 0.000 0.590 125 V N 4.714 124.789 119.914 0.269 0.000 2.594 125 V HA -0.073 4.053 4.120 0.010 0.000 0.253 125 V C 2.331 178.567 176.094 0.236 0.000 1.069 125 V CA 2.126 64.604 62.300 0.297 0.000 1.082 125 V CB -1.016 30.967 31.823 0.266 0.000 0.680 125 V HN 0.949 nan 8.190 nan 0.000 0.469 126 R N 1.357 121.966 120.500 0.181 0.000 2.048 126 R HA 0.059 4.405 4.340 0.010 0.000 0.221 126 R C 2.176 178.548 176.300 0.121 0.000 1.174 126 R CA 2.139 58.315 56.100 0.125 0.000 0.971 126 R CB -1.142 29.213 30.300 0.092 0.000 0.863 126 R HN 0.760 nan 8.270 nan 0.000 0.439 127 C N -0.072 119.309 119.300 0.135 0.000 2.791 127 C HA 0.441 4.907 4.460 0.010 0.000 0.270 127 C C 0.195 175.258 174.990 0.121 0.000 1.257 127 C CA -0.039 59.044 59.018 0.109 0.000 1.699 127 C CB -0.612 27.186 27.740 0.097 0.000 1.904 127 C HN 0.709 nan 8.230 nan 0.000 0.603 128 E N 0.219 120.533 120.200 0.190 0.000 2.971 128 E HA -0.273 4.083 4.350 0.010 0.000 0.278 128 E C 0.187 176.894 176.600 0.179 0.000 1.009 128 E CA 0.892 57.412 56.400 0.199 0.000 0.862 128 E CB -1.210 28.515 29.700 0.041 0.000 1.436 128 E HN 0.883 nan 8.360 nan 0.000 0.434 129 K N 1.941 122.456 120.400 0.193 0.000 2.448 129 K HA 0.049 4.375 4.320 0.010 0.000 0.278 129 K C -0.156 176.515 176.600 0.117 0.000 1.009 129 K CA 0.357 56.704 56.287 0.100 0.000 0.995 129 K CB 0.559 33.115 32.500 0.093 0.000 0.917 129 K HN -0.044 nan 8.250 nan 0.000 0.481 130 K N 3.125 123.506 120.400 -0.031 0.000 2.218 130 K HA 0.176 4.503 4.320 0.010 0.000 0.276 130 K C -1.072 175.395 176.600 -0.222 0.000 1.022 130 K CA -0.223 56.076 56.287 0.019 0.000 0.946 130 K CB 0.633 33.145 32.500 0.019 0.000 1.000 130 K HN 0.398 nan 8.250 nan 0.000 0.468 131 Y N -0.493 119.923 120.300 0.194 0.000 2.553 131 Y HA 0.175 4.731 4.550 0.010 0.000 0.347 131 Y C 0.466 176.482 175.900 0.194 0.000 1.019 131 Y CA -0.890 57.303 58.100 0.155 0.000 1.032 131 Y CB 2.145 40.687 38.460 0.137 0.000 1.284 131 Y HN 0.645 nan 8.280 nan 0.000 0.466 132 T N -2.254 112.469 114.554 0.281 0.000 2.927 132 T HA 0.280 4.636 4.350 0.010 0.000 0.281 132 T C 0.847 175.648 174.700 0.168 0.000 0.998 132 T CA -0.500 61.736 62.100 0.226 0.000 1.019 132 T CB 1.456 70.398 68.868 0.124 0.000 1.061 132 T HN 0.563 nan 8.240 nan 0.000 0.518 133 V N 0.931 120.974 119.914 0.215 0.000 2.490 133 V HA -0.114 4.012 4.120 0.010 0.000 0.250 133 V C 2.279 178.279 176.094 -0.157 0.000 1.061 133 V CA 2.017 64.370 62.300 0.088 0.000 1.064 133 V CB -0.899 31.103 31.823 0.300 0.000 0.670 133 V HN 0.952 nan 8.190 nan 0.000 0.461 134 E N -0.851 119.298 120.200 -0.085 0.000 2.285 134 E HA -0.146 4.210 4.350 0.010 0.000 0.194 134 E C 1.758 178.273 176.600 -0.141 0.000 0.997 134 E CA 0.994 57.309 56.400 -0.142 0.000 0.845 134 E CB -0.118 29.538 29.700 -0.073 0.000 0.782 134 E HN 0.620 nan 8.360 nan 0.000 0.491 135 D N 0.720 121.073 120.400 -0.078 0.000 2.097 135 D HA -0.112 4.534 4.640 0.010 0.000 0.197 135 D C 2.099 178.298 176.300 -0.168 0.000 0.984 135 D CA 0.786 54.762 54.000 -0.040 0.000 0.826 135 D CB -0.076 40.805 40.800 0.135 0.000 0.973 135 D HN -0.008 nan 8.370 nan 0.000 0.460 136 V N 1.208 120.943 119.914 -0.297 0.000 2.358 136 V HA -0.192 3.934 4.120 0.010 0.000 0.246 136 V C 2.522 178.374 176.094 -0.402 0.000 1.047 136 V CA 0.964 63.000 62.300 -0.440 0.000 1.035 136 V CB -0.300 31.076 31.823 -0.744 0.000 0.658 136 V HN 0.194 nan 8.190 nan 0.000 0.452 137 I N -0.079 120.208 120.570 -0.472 0.000 2.208 137 I HA -0.297 3.879 4.170 0.010 0.000 0.245 137 I C 2.586 178.534 176.117 -0.280 0.000 1.097 137 I CA 1.885 62.881 61.300 -0.505 0.000 1.363 137 I CB -0.377 37.269 38.000 -0.590 0.000 1.051 137 I HN 0.291 nan 8.210 nan 0.000 0.413 138 K N 1.386 121.655 120.400 -0.218 0.000 2.057 138 K HA -0.188 4.138 4.320 0.010 0.000 0.206 138 K C 2.115 178.635 176.600 -0.133 0.000 1.050 138 K CA 1.378 57.579 56.287 -0.142 0.000 0.935 138 K CB 0.055 32.494 32.500 -0.102 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.439 139 K N 0.520 120.820 120.400 -0.166 0.000 2.097 139 K HA -0.088 4.238 4.320 0.010 0.000 0.206 139 K C 1.865 178.375 176.600 -0.150 0.000 1.049 139 K CA 1.096 57.286 56.287 -0.162 0.000 0.933 139 K CB -0.075 32.292 32.500 -0.223 0.000 0.717 139 K HN 0.189 nan 8.250 nan 0.000 0.442 140 L N 1.130 122.251 121.223 -0.170 0.000 2.633 140 L HA -0.105 4.241 4.340 0.010 0.000 0.235 140 L C 1.513 178.344 176.870 -0.066 0.000 1.163 140 L CA 0.690 55.460 54.840 -0.116 0.000 0.859 140 L CB -0.230 41.777 42.059 -0.087 0.000 0.973 140 L HN 0.208 nan 8.230 nan 0.000 0.451 141 E N -0.693 119.463 120.200 -0.074 0.000 2.385 141 E HA -0.059 4.297 4.350 0.010 0.000 0.194 141 E C 1.635 178.213 176.600 -0.037 0.000 1.013 141 E CA 1.008 57.379 56.400 -0.049 0.000 0.866 141 E CB 0.255 29.923 29.700 -0.054 0.000 0.832 141 E HN 0.459 nan 8.360 nan 0.000 0.500 142 S N -1.043 114.630 115.700 -0.045 0.000 2.733 142 S HA 0.228 4.704 4.470 0.010 0.000 0.247 142 S C 0.209 174.789 174.600 -0.035 0.000 1.043 142 S CA -0.569 57.610 58.200 -0.035 0.000 1.066 142 S CB 1.088 64.267 63.200 -0.036 0.000 1.045 142 S HN -0.005 nan 8.310 nan 0.000 0.586 143 S N -0.137 115.537 115.700 -0.043 0.000 2.565 143 S HA 0.458 4.934 4.470 0.010 0.000 0.269 143 S C -1.186 173.394 174.600 -0.034 0.000 1.153 143 S CA -0.488 57.688 58.200 -0.040 0.000 0.835 143 S CB 1.308 64.473 63.200 -0.058 0.000 1.122 143 S HN 0.055 nan 8.310 nan 0.000 0.462 144 D N 0.847 121.240 120.400 -0.011 0.000 2.349 144 D HA 0.222 4.868 4.640 0.010 0.000 0.215 144 D C -0.089 176.224 176.300 0.022 0.000 1.016 144 D CA 0.837 54.851 54.000 0.022 0.000 0.870 144 D CB 0.466 41.293 40.800 0.045 0.000 0.917 144 D HN 0.220 nan 8.370 nan 0.000 0.524 145 V N 2.251 122.141 119.914 -0.040 0.000 2.733 145 V HA 0.256 4.383 4.120 0.010 0.000 0.306 145 V C -2.486 173.508 176.094 -0.167 0.000 1.084 145 V CA -1.601 60.655 62.300 -0.073 0.000 0.905 145 V CB 3.072 34.900 31.823 0.008 0.000 1.010 145 V HN -0.127 nan 8.190 nan 0.000 0.424 146 P HA 0.384 nan 4.420 nan 0.000 0.282 146 P C -1.164 176.018 177.300 -0.196 0.000 1.274 146 P CA -0.058 62.862 63.100 -0.299 0.000 0.770 146 P CB 1.047 32.480 31.700 -0.446 0.000 0.867 147 L N 3.279 124.397 121.223 -0.176 0.000 2.334 147 L HA 0.410 4.756 4.340 0.010 0.000 0.276 147 L C 0.909 177.695 176.870 -0.140 0.000 1.014 147 L CA -1.146 53.626 54.840 -0.112 0.000 0.815 147 L CB 2.005 44.028 42.059 -0.060 0.000 1.268 147 L HN 0.427 nan 8.230 nan 0.000 0.428 148 C N 1.899 121.165 119.300 -0.056 0.000 2.611 148 C HA -0.022 4.444 4.460 0.010 0.000 0.416 148 C C 1.622 176.667 174.990 0.092 0.000 1.366 148 C CA -0.255 58.795 59.018 0.054 0.000 1.761 148 C CB -0.269 27.566 27.740 0.158 0.000 2.619 148 C HN 0.827 nan 8.230 nan 0.000 0.606 149 D N 2.233 122.749 120.400 0.194 0.000 2.347 149 D HA -0.041 4.605 4.640 0.010 0.000 0.215 149 D C 1.061 177.425 176.300 0.107 0.000 0.976 149 D CA 1.130 55.211 54.000 0.136 0.000 0.884 149 D CB 0.173 41.075 40.800 0.170 0.000 0.915 149 D HN 0.684 nan 8.370 nan 0.000 0.526 150 D N -0.472 120.003 120.400 0.124 0.000 2.369 150 D HA -0.033 4.613 4.640 0.010 0.000 0.231 150 D C 1.980 178.321 176.300 0.069 0.000 0.967 150 D CA 0.638 54.689 54.000 0.086 0.000 0.905 150 D CB -0.002 40.850 40.800 0.087 0.000 1.044 150 D HN 0.287 nan 8.370 nan 0.000 0.487 151 C N -0.783 118.564 119.300 0.078 0.000 3.336 151 C HA 0.441 4.907 4.460 0.010 0.000 0.291 151 C C 0.844 175.863 174.990 0.049 0.000 1.363 151 C CA -0.457 58.596 59.018 0.059 0.000 1.737 151 C CB -0.972 26.806 27.740 0.064 0.000 2.274 151 C HN 0.277 nan 8.230 nan 0.000 0.663 152 N N 0.956 119.686 118.700 0.050 0.000 2.753 152 N HA -0.170 4.576 4.740 0.010 0.000 0.251 152 N C -0.123 175.403 175.510 0.026 0.000 1.097 152 N CA 1.006 54.073 53.050 0.028 0.000 0.786 152 N CB -1.485 37.012 38.487 0.017 0.000 1.137 152 N HN 0.754 nan 8.380 nan 0.000 0.566 153 S N -0.365 115.363 115.700 0.047 0.000 2.645 153 S HA 0.430 4.906 4.470 0.010 0.000 0.266 153 S C 0.166 174.799 174.600 0.054 0.000 1.258 153 S CA -0.677 57.554 58.200 0.051 0.000 0.990 153 S CB 1.065 64.310 63.200 0.075 0.000 0.967 153 S HN 0.380 nan 8.310 nan 0.000 0.556 154 L N 2.131 123.393 121.223 0.066 0.000 2.499 154 L HA 0.286 4.632 4.340 0.010 0.000 0.273 154 L C -0.791 176.160 176.870 0.135 0.000 1.195 154 L CA 0.739 55.632 54.840 0.088 0.000 0.882 154 L CB -0.297 41.822 42.059 0.100 0.000 1.133 154 L HN 0.473 nan 8.230 nan 0.000 0.483 155 I N 5.977 126.619 120.570 0.121 0.000 2.331 155 I HA 0.400 4.576 4.170 0.010 0.000 0.292 155 I C 0.120 176.446 176.117 0.347 0.000 0.998 155 I CA -0.525 60.862 61.300 0.145 0.000 1.267 155 I CB 0.793 38.766 38.000 -0.045 0.000 1.386 155 I HN 0.725 nan 8.210 nan 0.000 0.476 156 R N 7.438 128.057 120.500 0.200 0.000 2.854 156 R HA 0.698 5.044 4.340 0.010 0.000 0.271 156 R C -2.973 173.229 176.300 -0.163 0.000 0.996 156 R CA -2.016 54.168 56.100 0.140 0.000 0.961 156 R CB 1.340 31.544 30.300 -0.160 0.000 1.182 156 R HN 0.183 nan 8.270 nan 0.000 0.479 157 P HA 0.022 nan 4.420 nan 0.000 0.277 157 P C -0.914 176.082 177.300 -0.506 0.000 1.240 157 P CA -0.427 62.152 63.100 -0.867 0.000 0.798 157 P CB 0.699 32.006 31.700 -0.655 0.000 0.979 158 N N 2.338 120.836 118.700 -0.337 0.000 3.303 158 N HA 0.181 4.927 4.740 0.010 0.000 0.304 158 N C -0.681 174.768 175.510 -0.103 0.000 1.302 158 N CA -0.061 52.992 53.050 0.006 0.000 1.213 158 N CB -1.228 37.348 38.487 0.149 0.000 1.481 158 N HN 0.336 nan 8.380 nan 0.000 0.546 159 I N 0.153 120.588 120.570 -0.226 0.000 2.569 159 I HA 0.275 4.451 4.170 0.010 0.000 0.296 159 I C -0.247 175.673 176.117 -0.327 0.000 1.028 159 I CA -1.306 59.805 61.300 -0.315 0.000 1.082 159 I CB 2.323 40.016 38.000 -0.511 0.000 1.264 159 I HN -0.201 nan 8.210 nan 0.000 0.429 160 V N 6.033 125.787 119.914 -0.266 0.000 2.405 160 V HA 0.193 4.320 4.120 0.010 0.000 0.264 160 V C -0.061 175.805 176.094 -0.381 0.000 1.048 160 V CA -0.053 62.127 62.300 -0.200 0.000 0.966 160 V CB -0.087 31.670 31.823 -0.110 0.000 1.015 160 V HN 0.349 nan 8.190 nan 0.000 0.477 161 F N 3.782 123.576 119.950 -0.261 0.000 2.380 161 F HA 0.482 5.016 4.527 0.012 0.000 0.325 161 F C 0.494 176.162 175.800 -0.220 0.000 1.136 161 F CA -0.420 57.439 58.000 -0.236 0.000 1.171 161 F CB 0.578 39.466 39.000 -0.186 0.000 1.230 161 F HN 0.299 nan 8.300 nan 0.000 0.554 162 F N 1.204 121.238 119.950 0.139 0.000 2.578 162 F HA 0.347 4.880 4.527 0.010 0.000 0.376 162 F C 1.196 177.057 175.800 0.101 0.000 1.085 162 F CA 0.982 59.022 58.000 0.066 0.000 1.260 162 F CB 0.038 39.075 39.000 0.062 0.000 1.095 162 F HN 0.642 nan 8.300 nan 0.000 0.573 163 G N 1.734 110.685 108.800 0.251 0.000 2.195 163 G HA2 -0.207 3.759 3.960 0.010 0.000 0.224 163 G HA3 -0.207 3.759 3.960 0.010 0.000 0.224 163 G C 0.014 174.995 174.900 0.135 0.000 0.990 163 G CA -0.373 44.833 45.100 0.177 0.000 0.639 163 G HN 0.549 nan 8.290 nan 0.000 0.514 164 E N 0.759 121.029 120.200 0.117 0.000 2.202 164 E HA 0.397 4.753 4.350 0.010 0.000 0.272 164 E C -0.384 176.261 176.600 0.075 0.000 0.951 164 E CA -0.973 55.486 56.400 0.098 0.000 0.813 164 E CB 0.757 30.517 29.700 0.101 0.000 1.151 164 E HN 0.194 nan 8.360 nan 0.000 0.398 165 N N 1.564 120.309 118.700 0.075 0.000 2.518 165 N HA 0.088 4.834 4.740 0.010 0.000 0.266 165 N C -0.328 175.217 175.510 0.059 0.000 1.196 165 N CA -0.124 52.966 53.050 0.066 0.000 0.947 165 N CB 0.482 39.005 38.487 0.060 0.000 1.098 165 N HN 0.219 nan 8.380 nan 0.000 0.450 166 L N 2.924 124.183 121.223 0.060 0.000 2.472 166 L HA 0.257 4.603 4.340 0.010 0.000 0.260 166 L C -1.546 175.346 176.870 0.036 0.000 1.209 166 L CA -1.250 53.624 54.840 0.057 0.000 0.817 166 L CB -0.444 41.654 42.059 0.066 0.000 1.106 166 L HN 0.442 nan 8.230 nan 0.000 0.479 167 P HA -0.052 nan 4.420 nan 0.000 0.263 167 P C -0.061 177.242 177.300 0.005 0.000 1.195 167 P CA 0.028 63.134 63.100 0.010 0.000 0.762 167 P CB 0.653 32.352 31.700 -0.001 0.000 0.799 168 Q N 2.786 122.590 119.800 0.006 0.000 2.030 168 Q HA -0.221 4.125 4.340 0.010 0.000 0.204 168 Q C 1.148 177.146 176.000 -0.004 0.000 0.986 168 Q CA 1.947 57.753 55.803 0.004 0.000 0.843 168 Q CB -0.067 28.674 28.738 0.005 0.000 0.904 168 Q HN 0.412 nan 8.270 nan 0.000 0.420 169 D N -0.092 120.303 120.400 -0.008 0.000 2.117 169 D HA -0.147 4.499 4.640 0.010 0.000 0.197 169 D C 1.751 178.041 176.300 -0.017 0.000 0.987 169 D CA 1.346 55.339 54.000 -0.012 0.000 0.829 169 D CB -0.297 40.495 40.800 -0.014 0.000 0.961 169 D HN 0.421 nan 8.370 nan 0.000 0.460 170 A N 1.006 123.814 122.820 -0.020 0.000 1.877 170 A HA -0.152 4.174 4.320 0.010 0.000 0.216 170 A C 2.188 179.751 177.584 -0.034 0.000 1.186 170 A CA 1.073 53.092 52.037 -0.030 0.000 0.620 170 A CB -0.756 18.223 19.000 -0.034 0.000 0.822 170 A HN 0.229 nan 8.150 nan 0.000 0.443 171 L N -0.427 120.780 121.223 -0.026 0.000 2.093 171 L HA -0.086 4.261 4.340 0.010 0.000 0.208 171 L C 2.373 179.230 176.870 -0.022 0.000 1.085 171 L CA 2.357 57.181 54.840 -0.025 0.000 0.755 171 L CB -0.637 41.418 42.059 -0.007 0.000 0.904 171 L HN 0.393 nan 8.230 nan 0.000 0.435 172 R N 0.219 120.710 120.500 -0.015 0.000 2.081 172 R HA -0.209 4.137 4.340 0.010 0.000 0.235 172 R C 2.306 178.594 176.300 -0.019 0.000 1.131 172 R CA 2.074 58.166 56.100 -0.013 0.000 0.960 172 R CB -0.575 29.720 30.300 -0.009 0.000 0.856 172 R HN 0.640 nan 8.270 nan 0.000 0.436 173 E N -0.758 119.428 120.200 -0.023 0.000 2.106 173 E HA -0.125 4.231 4.350 0.010 0.000 0.192 173 E C 1.694 178.274 176.600 -0.034 0.000 0.984 173 E CA 1.052 57.435 56.400 -0.027 0.000 0.806 173 E CB -0.167 29.516 29.700 -0.028 0.000 0.750 173 E HN 0.430 nan 8.360 nan 0.000 0.458 174 A N 1.034 123.829 122.820 -0.042 0.000 1.902 174 A HA -0.142 4.184 4.320 0.010 0.000 0.217 174 A C 2.151 179.707 177.584 -0.048 0.000 1.181 174 A CA 1.219 53.224 52.037 -0.053 0.000 0.623 174 A CB -0.553 18.407 19.000 -0.067 0.000 0.818 174 A HN 0.337 nan 8.150 nan 0.000 0.443 175 I N -0.431 120.116 120.570 -0.038 0.000 2.252 175 I HA -0.176 4.001 4.170 0.010 0.000 0.245 175 I C 2.703 178.804 176.117 -0.027 0.000 1.102 175 I CA 1.012 62.293 61.300 -0.032 0.000 1.385 175 I CB -0.605 37.383 38.000 -0.020 0.000 1.064 175 I HN 0.407 nan 8.210 nan 0.000 0.414 176 G N 1.171 109.957 108.800 -0.024 0.000 2.459 176 G HA2 -0.216 3.750 3.960 0.010 0.000 0.217 176 G HA3 -0.216 3.750 3.960 0.010 0.000 0.217 176 G C 1.698 176.584 174.900 -0.024 0.000 1.183 176 G CA 0.589 45.676 45.100 -0.020 0.000 0.776 176 G HN 0.256 nan 8.290 nan 0.000 0.552 177 L N 0.738 121.944 121.223 -0.029 0.000 2.046 177 L HA -0.097 4.249 4.340 0.010 0.000 0.208 177 L C 3.208 180.059 176.870 -0.033 0.000 1.077 177 L CA 1.288 56.110 54.840 -0.031 0.000 0.747 177 L CB -0.352 41.685 42.059 -0.036 0.000 0.896 177 L HN 0.179 nan 8.230 nan 0.000 0.432 178 S N -0.407 115.270 115.700 -0.039 0.000 2.399 178 S HA -0.157 4.319 4.470 0.010 0.000 0.231 178 S C 2.122 176.702 174.600 -0.033 0.000 1.022 178 S CA 1.471 59.645 58.200 -0.043 0.000 0.983 178 S CB -0.237 62.930 63.200 -0.055 0.000 0.803 178 S HN 0.628 nan 8.310 nan 0.000 0.480 179 S N 1.291 116.975 115.700 -0.027 0.000 2.489 179 S HA 0.099 4.575 4.470 0.010 0.000 0.228 179 S C 1.530 176.120 174.600 -0.016 0.000 0.995 179 S CA 0.237 58.425 58.200 -0.019 0.000 0.934 179 S CB -0.121 63.070 63.200 -0.015 0.000 0.771 179 S HN 0.428 nan 8.310 nan 0.000 0.522 180 R N 0.705 121.194 120.500 -0.018 0.000 2.307 180 R HA 0.437 4.783 4.340 0.010 0.000 0.200 180 R C 0.655 176.946 176.300 -0.017 0.000 0.893 180 R CA 0.393 56.484 56.100 -0.016 0.000 1.042 180 R CB 0.151 30.442 30.300 -0.015 0.000 1.059 180 R HN 0.416 nan 8.270 nan 0.000 0.530 181 A N 1.310 124.118 122.820 -0.020 0.000 2.477 181 A HA 0.090 4.416 4.320 0.010 0.000 0.246 181 A C 1.120 178.694 177.584 -0.016 0.000 1.078 181 A CA 0.016 52.042 52.037 -0.019 0.000 0.770 181 A CB 0.417 19.403 19.000 -0.023 0.000 1.011 181 A HN 0.339 nan 8.150 nan 0.000 0.494 182 S N 1.316 117.007 115.700 -0.015 0.000 2.501 182 S HA 0.279 4.755 4.470 0.010 0.000 0.220 182 S C 0.108 174.702 174.600 -0.010 0.000 0.997 182 S CA 0.379 58.571 58.200 -0.013 0.000 0.919 182 S CB -0.276 62.915 63.200 -0.015 0.000 0.778 182 S HN 0.966 nan 8.310 nan 0.000 0.523 183 L N 1.283 122.500 121.223 -0.011 0.000 2.505 183 L HA 0.756 5.103 4.340 0.010 0.000 0.266 183 L C -1.377 175.494 176.870 0.003 0.000 0.954 183 L CA -0.817 54.022 54.840 -0.001 0.000 0.852 183 L CB 2.181 44.234 42.059 -0.010 0.000 1.282 183 L HN 0.264 nan 8.230 nan 0.000 0.403 184 M N 6.330 125.936 119.600 0.010 0.000 2.311 184 M HA 0.669 5.155 4.480 0.010 0.000 0.325 184 M C -1.843 174.474 176.300 0.029 0.000 1.061 184 M CA -0.099 55.201 55.300 0.000 0.000 0.957 184 M CB 1.345 33.929 32.600 -0.028 0.000 1.646 184 M HN 0.459 nan 8.290 nan 0.000 0.434 185 I N 5.592 126.183 120.570 0.035 0.000 2.382 185 I HA 0.420 4.596 4.170 0.010 0.000 0.286 185 I C -0.966 175.146 176.117 -0.009 0.000 1.002 185 I CA -0.999 60.336 61.300 0.059 0.000 1.135 185 I CB 1.662 39.749 38.000 0.145 0.000 1.288 185 I HN 0.394 nan 8.210 nan 0.000 0.448 186 V N 7.728 127.617 119.914 -0.041 0.000 2.432 186 V HA 0.391 4.517 4.120 0.010 0.000 0.275 186 V C 0.019 176.052 176.094 -0.102 0.000 1.043 186 V CA -0.345 61.914 62.300 -0.067 0.000 0.925 186 V CB 1.523 33.306 31.823 -0.067 0.000 0.985 186 V HN 0.473 nan 8.190 nan 0.000 0.466 187 L N 4.464 125.636 121.223 -0.086 0.000 2.377 187 L HA 0.621 4.967 4.340 0.010 0.000 0.270 187 L C 0.931 177.758 176.870 -0.070 0.000 0.991 187 L CA -0.345 54.428 54.840 -0.111 0.000 0.851 187 L CB 1.524 43.535 42.059 -0.080 0.000 1.218 187 L HN 0.882 nan 8.230 nan 0.000 0.420 188 G N 1.819 110.571 108.800 -0.079 0.000 2.176 188 G HA2 -0.267 3.699 3.960 0.010 0.000 0.252 188 G HA3 -0.267 3.699 3.960 0.010 0.000 0.252 188 G C 0.077 174.965 174.900 -0.020 0.000 1.024 188 G CA 0.573 45.646 45.100 -0.046 0.000 0.755 188 G HN 0.578 nan 8.290 nan 0.000 0.507 189 S N -0.943 114.744 115.700 -0.022 0.000 2.473 189 S HA 0.686 5.162 4.470 0.010 0.000 0.307 189 S C 1.349 175.954 174.600 0.008 0.000 1.094 189 S CA 0.488 58.686 58.200 -0.004 0.000 1.070 189 S CB 1.609 64.797 63.200 -0.020 0.000 1.019 189 S HN 0.459 nan 8.310 nan 0.000 0.480 190 S N 3.943 119.659 115.700 0.028 0.000 2.522 190 S HA 0.169 4.645 4.470 0.010 0.000 0.227 190 S C 0.684 175.328 174.600 0.072 0.000 0.986 190 S CA 0.043 58.269 58.200 0.044 0.000 0.929 190 S CB -0.719 62.509 63.200 0.047 0.000 0.769 190 S HN 0.839 nan 8.310 nan 0.000 0.529 191 L N 0.501 121.757 121.223 0.055 0.000 3.597 191 L HA -0.167 4.179 4.340 0.010 0.000 0.440 191 L C 0.743 177.670 176.870 0.094 0.000 1.277 191 L CA 0.027 54.904 54.840 0.061 0.000 0.852 191 L CB -1.747 40.420 42.059 0.180 0.000 1.708 191 L HN 0.358 nan 8.230 nan 0.000 0.885 192 V N -4.550 115.408 119.914 0.073 0.000 3.556 192 V HA 0.311 4.437 4.120 0.010 0.000 0.287 192 V C 0.746 176.969 176.094 0.215 0.000 1.422 192 V CA -0.067 62.331 62.300 0.164 0.000 1.038 192 V CB 1.281 33.194 31.823 0.150 0.000 0.850 192 V HN 0.091 nan 8.190 nan 0.000 0.437 193 V N 2.130 122.108 119.914 0.106 0.000 2.370 193 V HA 0.532 4.658 4.120 0.010 0.000 0.279 193 V C -0.552 175.594 176.094 0.086 0.000 1.029 193 V CA -0.468 61.962 62.300 0.217 0.000 0.870 193 V CB 0.651 32.614 31.823 0.233 0.000 0.984 193 V HN 0.402 nan 8.190 nan 0.000 0.451 194 Y N 6.013 126.414 120.300 0.168 0.000 2.453 194 Y HA 0.464 5.022 4.550 0.013 0.000 0.326 194 Y C -0.841 175.140 175.900 0.135 0.000 1.186 194 Y CA -2.114 56.069 58.100 0.137 0.000 1.200 194 Y CB 0.907 39.441 38.460 0.123 0.000 1.247 194 Y HN 0.442 nan 8.280 nan 0.000 0.482 195 P HA 0.094 nan 4.420 nan 0.000 0.249 195 P C 0.759 178.071 177.300 0.020 0.000 1.229 195 P CA 0.733 63.946 63.100 0.188 0.000 0.788 195 P CB 0.142 31.930 31.700 0.147 0.000 1.072 196 A N 1.617 124.436 122.820 -0.001 0.000 1.917 196 A HA -0.125 4.201 4.320 0.010 0.000 0.219 196 A C 2.438 179.902 177.584 -0.200 0.000 1.182 196 A CA 2.026 54.006 52.037 -0.095 0.000 0.633 196 A CB -1.386 17.563 19.000 -0.085 0.000 0.819 196 A HN 0.269 nan 8.150 nan 0.000 0.448 197 A N -0.422 122.205 122.820 -0.322 0.000 2.024 197 A HA -0.184 4.142 4.320 0.010 0.000 0.220 197 A C 1.772 179.008 177.584 -0.581 0.000 1.164 197 A CA 1.693 53.440 52.037 -0.483 0.000 0.643 197 A CB -0.460 18.078 19.000 -0.771 0.000 0.806 197 A HN 0.675 nan 8.150 nan 0.000 0.451 198 E N -0.499 119.479 120.200 -0.370 0.000 2.489 198 E HA 0.125 4.481 4.350 0.010 0.000 0.193 198 E C 1.472 177.932 176.600 -0.233 0.000 1.057 198 E CA -0.163 56.078 56.400 -0.264 0.000 0.866 198 E CB -0.085 29.620 29.700 0.008 0.000 0.916 198 E HN 0.647 nan 8.360 nan 0.000 0.500 199 L N 0.755 121.841 121.223 -0.228 0.000 2.046 199 L HA -0.109 4.237 4.340 0.010 0.000 0.208 199 L C -0.667 176.092 176.870 -0.185 0.000 1.077 199 L CA 1.243 55.984 54.840 -0.166 0.000 0.747 199 L CB -1.262 40.712 42.059 -0.143 0.000 0.896 199 L HN 0.096 nan 8.230 nan 0.000 0.432 200 P HA -0.183 nan 4.420 nan 0.000 0.217 200 P C 1.752 178.931 177.300 -0.201 0.000 1.150 200 P CA 1.007 63.969 63.100 -0.230 0.000 0.832 200 P CB 0.076 31.596 31.700 -0.300 0.000 0.787 201 L N -0.604 120.449 121.223 -0.284 0.000 2.046 201 L HA -0.146 4.200 4.340 0.010 0.000 0.208 201 L C 2.125 178.959 176.870 -0.060 0.000 1.077 201 L CA 1.786 56.545 54.840 -0.135 0.000 0.747 201 L CB -1.173 40.827 42.059 -0.097 0.000 0.896 201 L HN -0.117 nan 8.230 nan 0.000 0.432 202 I N -1.094 119.432 120.570 -0.073 0.000 2.226 202 I HA -0.321 3.855 4.170 0.010 0.000 0.245 202 I C 2.212 178.308 176.117 -0.034 0.000 1.100 202 I CA 1.730 63.007 61.300 -0.039 0.000 1.374 202 I CB -0.680 37.295 38.000 -0.042 0.000 1.057 202 I HN 0.292 nan 8.210 nan 0.000 0.413 203 T N 0.426 114.950 114.554 -0.049 0.000 2.708 203 T HA -0.128 4.228 4.350 0.010 0.000 0.266 203 T C 2.014 176.702 174.700 -0.020 0.000 1.037 203 T CA 1.341 63.421 62.100 -0.035 0.000 1.146 203 T CB -0.275 68.569 68.868 -0.042 0.000 0.865 203 T HN 0.101 nan 8.240 nan 0.000 0.435 204 V N 1.692 121.595 119.914 -0.019 0.000 2.295 204 V HA -0.145 3.981 4.120 0.010 0.000 0.246 204 V C 2.701 178.799 176.094 0.007 0.000 1.049 204 V CA 1.471 63.771 62.300 0.000 0.000 1.024 204 V CB -0.497 31.334 31.823 0.013 0.000 0.648 204 V HN 0.319 nan 8.190 nan 0.000 0.447 205 R N 0.137 120.642 120.500 0.008 0.000 2.152 205 R HA -0.035 4.311 4.340 0.010 0.000 0.232 205 R C 2.262 178.567 176.300 0.007 0.000 1.117 205 R CA 1.243 57.351 56.100 0.013 0.000 0.981 205 R CB -0.698 29.613 30.300 0.018 0.000 0.870 205 R HN 0.493 nan 8.270 nan 0.000 0.451 206 S N -0.903 114.797 115.700 0.000 0.000 2.562 206 S HA 0.126 4.602 4.470 0.010 0.000 0.221 206 S C 1.230 175.830 174.600 -0.001 0.000 0.975 206 S CA 0.766 58.965 58.200 -0.002 0.000 0.918 206 S CB 0.647 63.843 63.200 -0.007 0.000 0.772 206 S HN 0.629 nan 8.310 nan 0.000 0.531 207 G N 0.735 109.536 108.800 0.001 0.000 2.184 207 G HA2 -0.107 3.859 3.960 0.010 0.000 0.206 207 G HA3 -0.107 3.859 3.960 0.010 0.000 0.206 207 G C 0.234 175.134 174.900 0.001 0.000 0.995 207 G CA -0.403 44.698 45.100 0.002 0.000 0.651 207 G HN 0.770 nan 8.290 nan 0.000 0.511 208 G N -0.244 108.554 108.800 -0.002 0.000 2.502 208 G HA2 0.595 4.561 3.960 0.010 0.000 0.305 208 G HA3 0.595 4.561 3.960 0.010 0.000 0.305 208 G C -0.073 174.829 174.900 0.003 0.000 1.190 208 G CA -0.536 44.562 45.100 -0.002 0.000 0.933 208 G HN 0.351 nan 8.290 nan 0.000 0.503 209 K N -0.754 119.651 120.400 0.007 0.000 2.098 209 K HA 0.514 4.840 4.320 0.010 0.000 0.258 209 K C -1.132 175.482 176.600 0.024 0.000 0.973 209 K CA -0.635 55.663 56.287 0.018 0.000 0.898 209 K CB 2.000 34.514 32.500 0.023 0.000 1.057 209 K HN 0.234 nan 8.250 nan 0.000 0.447 210 L N 1.922 123.165 121.223 0.034 0.000 2.362 210 L HA 0.421 4.767 4.340 0.010 0.000 0.275 210 L C -1.461 175.450 176.870 0.068 0.000 0.998 210 L CA -0.621 54.241 54.840 0.036 0.000 0.820 210 L CB 1.944 44.013 42.059 0.016 0.000 1.270 210 L HN 0.325 nan 8.230 nan 0.000 0.415 211 V N 6.503 126.472 119.914 0.092 0.000 2.448 211 V HA 0.529 4.655 4.120 0.010 0.000 0.295 211 V C -0.145 175.982 176.094 0.055 0.000 1.025 211 V CA -0.399 61.984 62.300 0.140 0.000 0.859 211 V CB 1.731 33.731 31.823 0.294 0.000 0.988 211 V HN 0.624 nan 8.190 nan 0.000 0.431 212 I N 4.976 125.564 120.570 0.029 0.000 2.389 212 I HA 0.489 4.665 4.170 0.010 0.000 0.288 212 I C -0.800 175.265 176.117 -0.086 0.000 0.999 212 I CA -0.783 60.498 61.300 -0.033 0.000 1.129 212 I CB 2.103 40.098 38.000 -0.008 0.000 1.288 212 I HN 0.259 nan 8.210 nan 0.000 0.444 213 V N 5.689 125.475 119.914 -0.213 0.000 2.350 213 V HA 0.485 4.612 4.120 0.010 0.000 0.285 213 V C -0.597 175.381 176.094 -0.194 0.000 1.014 213 V CA -0.481 61.616 62.300 -0.339 0.000 0.831 213 V CB 1.310 32.631 31.823 -0.837 0.000 1.000 213 V HN 0.805 nan 8.190 nan 0.000 0.433 214 N N 3.372 122.008 118.700 -0.108 0.000 2.516 214 N HA 0.347 5.093 4.740 0.010 0.000 0.268 214 N C -1.377 174.113 175.510 -0.033 0.000 1.096 214 N CA -0.652 52.361 53.050 -0.062 0.000 0.954 214 N CB 1.786 40.250 38.487 -0.039 0.000 1.676 214 N HN 0.521 nan 8.380 nan 0.000 0.490 215 L N 3.388 124.597 121.223 -0.023 0.000 2.404 215 L HA 0.723 5.069 4.340 0.010 0.000 0.277 215 L C 0.307 177.173 176.870 -0.006 0.000 1.184 215 L CA 0.777 55.611 54.840 -0.009 0.000 1.013 215 L CB -0.854 41.201 42.059 -0.007 0.000 1.318 215 L HN 0.712 nan 8.230 nan 0.000 0.435 216 G N 3.026 111.823 108.800 -0.005 0.000 2.317 216 G HA2 -0.020 3.946 3.960 0.010 0.000 0.445 216 G HA3 -0.020 3.946 3.960 0.010 0.000 0.445 216 G C -1.121 173.778 174.900 -0.000 0.000 1.486 216 G CA -1.032 44.067 45.100 -0.002 0.000 0.991 216 G HN 0.411 nan 8.290 nan 0.000 0.660 217 E N -0.167 120.033 120.200 0.000 0.000 2.390 217 E HA 0.504 4.860 4.350 0.010 0.000 0.261 217 E C 0.695 177.301 176.600 0.011 0.000 1.076 217 E CA 0.460 56.860 56.400 0.001 0.000 0.905 217 E CB 1.040 30.737 29.700 -0.005 0.000 0.984 217 E HN 0.750 nan 8.360 nan 0.000 0.427 218 T N -1.193 113.374 114.554 0.021 0.000 2.916 218 T HA 0.332 4.688 4.350 0.010 0.000 0.292 218 T C -2.395 172.310 174.700 0.008 0.000 1.055 218 T CA -2.241 59.886 62.100 0.046 0.000 1.009 218 T CB 1.734 70.664 68.868 0.103 0.000 1.118 218 T HN 0.038 nan 8.240 nan 0.000 0.497 219 P HA 0.170 nan 4.420 nan 0.000 0.231 219 P C 0.003 177.016 177.300 -0.479 0.000 1.158 219 P CA 0.571 63.503 63.100 -0.279 0.000 0.763 219 P CB -0.190 31.283 31.700 -0.379 0.000 0.805 220 F N -1.916 118.038 119.950 0.006 0.000 2.683 220 F HA 0.161 4.694 4.527 0.011 0.000 0.306 220 F C 1.387 177.184 175.800 -0.005 0.000 1.102 220 F CA -0.187 57.815 58.000 0.002 0.000 1.244 220 F CB -0.145 38.850 39.000 -0.008 0.000 1.029 220 F HN -0.203 nan 8.300 nan 0.000 0.545 221 D N 0.816 121.276 120.400 0.101 0.000 2.218 221 D HA -0.180 4.466 4.640 0.010 0.000 0.204 221 D C 1.926 178.253 176.300 0.045 0.000 0.976 221 D CA 1.508 55.543 54.000 0.059 0.000 0.853 221 D CB -0.239 40.573 40.800 0.020 0.000 0.939 221 D HN 0.424 nan 8.370 nan 0.000 0.481 222 D N 1.087 121.511 120.400 0.039 0.000 2.263 222 D HA -0.151 4.495 4.640 0.010 0.000 0.208 222 D C 1.879 178.208 176.300 0.049 0.000 0.971 222 D CA 0.511 54.529 54.000 0.029 0.000 0.867 222 D CB -0.432 40.375 40.800 0.011 0.000 0.929 222 D HN 0.443 nan 8.370 nan 0.000 0.492 223 I N -3.230 117.391 120.570 0.085 0.000 3.976 223 I HA 0.476 4.652 4.170 0.010 0.000 0.337 223 I C 0.566 176.721 176.117 0.063 0.000 1.359 223 I CA -0.792 60.557 61.300 0.081 0.000 1.098 223 I CB 0.368 38.439 38.000 0.118 0.000 1.027 223 I HN -0.113 nan 8.210 nan 0.000 0.394 224 A N 1.025 123.879 122.820 0.056 0.000 2.331 224 A HA 0.486 4.812 4.320 0.010 0.000 0.283 224 A C 1.103 178.705 177.584 0.029 0.000 1.142 224 A CA -0.174 51.888 52.037 0.042 0.000 0.812 224 A CB 0.545 19.567 19.000 0.036 0.000 1.074 224 A HN 0.301 nan 8.150 nan 0.000 0.497 225 T N 1.913 116.489 114.554 0.037 0.000 2.812 225 T HA 0.115 4.471 4.350 0.010 0.000 0.264 225 T C 0.434 175.149 174.700 0.025 0.000 1.042 225 T CA 1.177 63.297 62.100 0.034 0.000 1.140 225 T CB -0.330 68.567 68.868 0.048 0.000 0.870 225 T HN 0.473 nan 8.240 nan 0.000 0.445 226 L N 0.890 122.136 121.223 0.038 0.000 2.431 226 L HA 0.638 4.984 4.340 0.010 0.000 0.266 226 L C -0.896 175.942 176.870 -0.053 0.000 0.978 226 L CA -1.222 53.608 54.840 -0.017 0.000 0.822 226 L CB 2.283 44.406 42.059 0.106 0.000 1.310 226 L HN -0.192 nan 8.230 nan 0.000 0.409 227 K N 2.142 122.427 120.400 -0.192 0.000 2.502 227 K HA 0.446 4.772 4.320 0.010 0.000 0.254 227 K C -1.844 174.581 176.600 -0.292 0.000 0.947 227 K CA -0.305 55.893 56.287 -0.148 0.000 0.834 227 K CB 0.813 33.260 32.500 -0.087 0.000 1.112 227 K HN 0.291 nan 8.250 nan 0.000 0.427 228 Y N 3.197 123.435 120.300 -0.103 0.000 2.491 228 Y HA 0.315 4.883 4.550 0.029 0.000 0.334 228 Y C 0.324 176.162 175.900 -0.102 0.000 0.969 228 Y CA -0.726 57.315 58.100 -0.098 0.000 1.241 228 Y CB 1.144 39.489 38.460 -0.192 0.000 1.105 228 Y HN 0.531 nan 8.280 nan 0.000 0.503 229 N N 6.864 125.586 118.700 0.036 0.000 2.663 229 N HA 0.225 4.971 4.740 0.010 0.000 0.250 229 N C -0.940 174.593 175.510 0.038 0.000 1.129 229 N CA 0.208 53.268 53.050 0.017 0.000 0.995 229 N CB -0.044 38.442 38.487 -0.001 0.000 1.324 229 N HN 0.826 nan 8.380 nan 0.000 0.512 230 M N -0.653 118.968 119.600 0.035 0.000 2.833 230 M HA 0.342 4.828 4.480 0.010 0.000 0.270 230 M C -1.263 175.048 176.300 0.018 0.000 1.209 230 M CA -1.019 54.307 55.300 0.044 0.000 0.826 230 M CB 1.118 33.776 32.600 0.096 0.000 1.657 230 M HN -0.048 nan 8.290 nan 0.000 0.492 231 D N 0.624 121.038 120.400 0.022 0.000 2.488 231 D HA 0.221 4.867 4.640 0.010 0.000 0.238 231 D C 0.798 177.109 176.300 0.018 0.000 1.138 231 D CA 0.072 54.078 54.000 0.009 0.000 0.873 231 D CB 1.281 42.088 40.800 0.011 0.000 1.183 231 D HN 0.440 nan 8.370 nan 0.000 0.458 232 V N 3.637 123.544 119.914 -0.011 0.000 2.407 232 V HA -0.202 3.924 4.120 0.010 0.000 0.248 232 V C 2.183 178.298 176.094 0.034 0.000 1.055 232 V CA 1.136 63.431 62.300 -0.008 0.000 1.049 232 V CB -0.299 31.486 31.823 -0.064 0.000 0.662 232 V HN 0.608 nan 8.190 nan 0.000 0.455 233 V N 0.111 120.024 119.914 -0.001 0.000 2.427 233 V HA -0.219 3.907 4.120 0.010 0.000 0.248 233 V C 2.544 178.639 176.094 0.002 0.000 1.051 233 V CA 2.124 64.419 62.300 -0.008 0.000 1.048 233 V CB -0.488 31.327 31.823 -0.014 0.000 0.666 233 V HN 0.623 nan 8.190 nan 0.000 0.456 234 E N 0.236 120.446 120.200 0.017 0.000 2.106 234 E HA -0.237 4.119 4.350 0.010 0.000 0.192 234 E C 1.892 178.491 176.600 -0.001 0.000 0.984 234 E CA 1.442 57.847 56.400 0.008 0.000 0.806 234 E CB -0.440 29.273 29.700 0.023 0.000 0.750 234 E HN 0.534 nan 8.360 nan 0.000 0.458 235 F N 0.693 120.569 119.950 -0.125 0.000 2.102 235 F HA -0.092 4.455 4.527 0.033 0.000 0.298 235 F C 2.047 177.719 175.800 -0.213 0.000 1.105 235 F CA 1.795 59.668 58.000 -0.211 0.000 1.239 235 F CB -0.758 38.076 39.000 -0.277 0.000 0.991 235 F HN 0.112 nan 8.300 nan 0.000 0.474 236 A N 0.742 123.480 122.820 -0.136 0.000 1.902 236 A HA -0.220 4.106 4.320 0.010 0.000 0.217 236 A C 2.428 179.888 177.584 -0.206 0.000 1.181 236 A CA 1.764 53.685 52.037 -0.194 0.000 0.623 236 A CB -0.946 18.025 19.000 -0.047 0.000 0.818 236 A HN 0.491 nan 8.150 nan 0.000 0.443 237 R N -0.881 119.536 120.500 -0.138 0.000 2.083 237 R HA -0.151 4.195 4.340 0.010 0.000 0.237 237 R C 2.320 178.531 176.300 -0.147 0.000 1.137 237 R CA 1.395 57.431 56.100 -0.108 0.000 0.951 237 R CB -0.212 30.048 30.300 -0.066 0.000 0.851 237 R HN 0.336 nan 8.270 nan 0.000 0.434 238 R N 0.104 120.480 120.500 -0.207 0.000 2.096 238 R HA -0.073 4.273 4.340 0.010 0.000 0.235 238 R C 2.271 178.409 176.300 -0.270 0.000 1.127 238 R CA 1.104 57.072 56.100 -0.219 0.000 0.968 238 R CB -0.721 29.438 30.300 -0.235 0.000 0.861 238 R HN 0.190 nan 8.270 nan 0.000 0.440 239 V N 1.476 121.131 119.914 -0.431 0.000 2.343 239 V HA -0.250 3.876 4.120 0.010 0.000 0.247 239 V C 2.479 178.479 176.094 -0.156 0.000 1.051 239 V CA 1.723 63.818 62.300 -0.341 0.000 1.036 239 V CB -0.415 31.135 31.823 -0.456 0.000 0.654 239 V HN 0.254 nan 8.190 nan 0.000 0.451 240 M N -0.518 118.999 119.600 -0.139 0.000 2.117 240 M HA -0.212 4.275 4.480 0.010 0.000 0.262 240 M C 2.264 178.527 176.300 -0.061 0.000 1.065 240 M CA 2.098 57.353 55.300 -0.076 0.000 1.114 240 M CB -0.491 32.072 32.600 -0.062 0.000 1.361 240 M HN 0.421 nan 8.290 nan 0.000 0.408 241 E N 0.529 120.686 120.200 -0.072 0.000 2.028 241 E HA -0.197 4.159 4.350 0.010 0.000 0.191 241 E C 1.829 178.404 176.600 -0.042 0.000 0.988 241 E CA 1.130 57.499 56.400 -0.051 0.000 0.799 241 E CB 0.185 29.854 29.700 -0.052 0.000 0.755 241 E HN 0.359 nan 8.360 nan 0.000 0.447 242 E N -0.467 119.702 120.200 -0.052 0.000 2.208 242 E HA -0.064 4.292 4.350 0.010 0.000 0.193 242 E C 1.836 178.423 176.600 -0.021 0.000 0.988 242 E CA 0.921 57.303 56.400 -0.031 0.000 0.828 242 E CB 0.016 29.699 29.700 -0.029 0.000 0.763 242 E HN 0.399 nan 8.360 nan 0.000 0.478 243 G N 0.197 108.980 108.800 -0.029 0.000 2.880 243 G HA2 0.134 4.100 3.960 0.010 0.000 0.209 243 G HA3 0.134 4.100 3.960 0.010 0.000 0.209 243 G C 1.060 175.950 174.900 -0.017 0.000 1.157 243 G CA 0.274 45.364 45.100 -0.017 0.000 0.779 243 G HN 0.342 nan 8.290 nan 0.000 0.539 244 G N 0.040 108.828 108.800 -0.020 0.000 2.246 244 G HA2 -0.264 3.702 3.960 0.010 0.000 0.273 244 G HA3 -0.264 3.702 3.960 0.010 0.000 0.273 244 G C 0.268 175.159 174.900 -0.014 0.000 1.055 244 G CA 0.461 45.551 45.100 -0.016 0.000 0.851 244 G HN 0.484 nan 8.290 nan 0.000 0.500 245 I N 0.000 120.560 120.570 -0.017 0.000 2.984 245 I HA 0.000 4.176 4.170 0.010 0.000 0.288 245 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 245 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494