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 3d81_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXXQNVFDI 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 EEGGIS 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 0.000 176.407 176.300 0.179 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.753 32.600 0.255 0.000 1.302 2 K N 1.695 122.210 120.400 0.192 0.000 2.315 2 K HA 0.310 4.617 4.320 -0.021 0.000 0.291 2 K C 0.256 177.034 176.600 0.296 0.000 1.074 2 K CA 0.274 56.668 56.287 0.178 0.000 0.936 2 K CB 0.375 32.945 32.500 0.117 0.000 1.049 2 K HN 0.489 nan 8.250 nan 0.000 0.471 3 M N 2.929 122.654 119.600 0.208 0.000 2.495 3 M HA 0.014 4.481 4.480 -0.021 0.000 0.237 3 M C 1.295 177.724 176.300 0.214 0.000 1.131 3 M CA 0.560 55.985 55.300 0.208 0.000 1.032 3 M CB -0.297 32.331 32.600 0.047 0.000 1.513 3 M HN 0.582 nan 8.290 nan 0.000 0.488 4 K N 1.345 121.844 120.400 0.165 0.000 2.002 4 K HA -0.183 4.124 4.320 -0.021 0.000 0.209 4 K C 1.495 178.176 176.600 0.136 0.000 1.048 4 K CA 1.719 58.076 56.287 0.118 0.000 0.930 4 K CB 0.231 32.779 32.500 0.081 0.000 0.714 4 K HN 0.177 nan 8.250 nan 0.000 0.438 5 E N -0.016 120.291 120.200 0.179 0.000 2.118 5 E HA -0.197 4.141 4.350 -0.021 0.000 0.195 5 E C 1.627 178.361 176.600 0.223 0.000 0.992 5 E CA 1.379 57.883 56.400 0.173 0.000 0.804 5 E CB -0.265 29.538 29.700 0.171 0.000 0.741 5 E HN 0.342 nan 8.360 nan 0.000 0.458 6 F N 0.792 120.858 119.950 0.193 0.000 2.163 6 F HA -0.030 4.472 4.527 -0.042 0.000 0.297 6 F C 1.624 177.479 175.800 0.091 0.000 1.094 6 F CA 1.112 59.222 58.000 0.183 0.000 1.290 6 F CB -0.073 39.062 39.000 0.225 0.000 1.017 6 F HN -0.074 nan 8.300 nan 0.000 0.483 7 L N -0.085 121.058 121.223 -0.133 0.000 2.093 7 L HA -0.184 4.143 4.340 -0.021 0.000 0.208 7 L C 2.125 178.872 176.870 -0.205 0.000 1.085 7 L CA 1.227 55.914 54.840 -0.255 0.000 0.755 7 L CB -0.945 41.075 42.059 -0.065 0.000 0.904 7 L HN 0.077 nan 8.230 nan 0.000 0.435 8 D N 0.550 120.891 120.400 -0.097 0.000 2.092 8 D HA -0.166 4.461 4.640 -0.021 0.000 0.193 8 D C 2.421 178.662 176.300 -0.098 0.000 0.994 8 D CA 1.258 55.218 54.000 -0.066 0.000 0.828 8 D CB -0.311 40.481 40.800 -0.013 0.000 0.963 8 D HN 0.220 nan 8.370 nan 0.000 0.450 9 L N 0.113 121.273 121.223 -0.105 0.000 2.012 9 L HA -0.185 4.142 4.340 -0.021 0.000 0.210 9 L C 2.539 179.304 176.870 -0.174 0.000 1.073 9 L CA 0.644 55.424 54.840 -0.100 0.000 0.748 9 L CB -0.527 41.507 42.059 -0.043 0.000 0.891 9 L HN 0.079 nan 8.230 nan 0.000 0.431 10 L N 0.257 121.267 121.223 -0.354 0.000 2.042 10 L HA -0.216 4.112 4.340 -0.021 0.000 0.210 10 L C 2.244 179.000 176.870 -0.190 0.000 1.076 10 L CA 1.862 56.493 54.840 -0.348 0.000 0.749 10 L CB -0.669 41.024 42.059 -0.611 0.000 0.893 10 L HN 0.281 nan 8.230 nan 0.000 0.432 11 N N -0.708 117.892 118.700 -0.167 0.000 2.457 11 N HA -0.120 4.607 4.740 -0.021 0.000 0.180 11 N C 1.599 177.067 175.510 -0.071 0.000 1.050 11 N CA 0.826 53.816 53.050 -0.101 0.000 0.906 11 N CB 0.137 38.573 38.487 -0.085 0.000 0.968 11 N HN 0.441 nan 8.380 nan 0.000 0.445 12 E N 0.529 120.687 120.200 -0.070 0.000 2.140 12 E HA 0.078 4.415 4.350 -0.021 0.000 0.191 12 E C 0.390 176.966 176.600 -0.040 0.000 0.973 12 E CA 0.002 56.375 56.400 -0.046 0.000 0.829 12 E CB -0.109 29.568 29.700 -0.037 0.000 0.781 12 E HN 0.011 nan 8.360 nan 0.000 0.466 13 S N 0.533 116.204 115.700 -0.048 0.000 2.573 13 S HA -0.123 4.334 4.470 -0.021 0.000 0.297 13 S C 1.175 175.757 174.600 -0.030 0.000 1.280 13 S CA 0.101 58.279 58.200 -0.036 0.000 1.061 13 S CB 0.498 63.673 63.200 -0.041 0.000 0.812 13 S HN 0.258 nan 8.310 nan 0.000 0.500 14 R N 3.444 123.932 120.500 -0.022 0.000 2.080 14 R HA 0.284 4.612 4.340 -0.021 0.000 0.222 14 R C 0.241 176.531 176.300 -0.018 0.000 1.107 14 R CA 0.711 56.800 56.100 -0.018 0.000 0.980 14 R CB 0.026 30.317 30.300 -0.014 0.000 0.879 14 R HN 0.688 nan 8.270 nan 0.000 0.439 15 L N 1.501 122.713 121.223 -0.017 0.000 2.482 15 L HA 0.375 4.703 4.340 -0.021 0.000 0.269 15 L C -1.570 175.291 176.870 -0.016 0.000 0.967 15 L CA -0.449 54.382 54.840 -0.017 0.000 0.851 15 L CB 2.366 44.416 42.059 -0.016 0.000 1.242 15 L HN 0.024 nan 8.230 nan 0.000 0.404 16 T N 3.458 118.002 114.554 -0.015 0.000 2.855 16 T HA 0.691 5.028 4.350 -0.021 0.000 0.281 16 T C -0.640 174.054 174.700 -0.010 0.000 1.007 16 T CA -0.322 61.773 62.100 -0.009 0.000 1.009 16 T CB 2.033 70.897 68.868 -0.006 0.000 0.983 16 T HN 0.276 nan 8.240 nan 0.000 0.455 17 V N 2.509 122.417 119.914 -0.010 0.000 2.962 17 V HA 0.786 4.893 4.120 -0.021 0.000 0.313 17 V C -0.043 176.038 176.094 -0.022 0.000 1.099 17 V CA -1.007 61.279 62.300 -0.025 0.000 0.971 17 V CB 2.481 34.282 31.823 -0.037 0.000 1.028 17 V HN 1.083 nan 8.190 nan 0.000 0.430 18 T N 1.178 115.707 114.554 -0.043 0.000 2.876 18 T HA 0.783 5.120 4.350 -0.021 0.000 0.289 18 T C -1.232 173.422 174.700 -0.077 0.000 1.014 18 T CA -0.642 61.431 62.100 -0.045 0.000 0.986 18 T CB 1.758 70.606 68.868 -0.034 0.000 1.021 18 T HN 0.516 nan 8.240 nan 0.000 0.458 19 L N 3.249 124.429 121.223 -0.072 0.000 2.325 19 L HA 0.722 5.050 4.340 -0.021 0.000 0.281 19 L C 0.030 176.866 176.870 -0.057 0.000 1.004 19 L CA -0.035 54.754 54.840 -0.085 0.000 0.823 19 L CB 1.654 43.651 42.059 -0.104 0.000 1.236 19 L HN 1.115 nan 8.230 nan 0.000 0.415 20 T N 1.482 116.020 114.554 -0.027 0.000 2.888 20 T HA 0.955 5.293 4.350 -0.021 0.000 0.284 20 T C 0.029 174.751 174.700 0.038 0.000 1.017 20 T CA -0.205 61.919 62.100 0.040 0.000 1.022 20 T CB 1.769 70.757 68.868 0.199 0.000 1.013 20 T HN 0.800 nan 8.240 nan 0.000 0.465 21 G N -0.273 108.553 108.800 0.043 0.000 3.211 21 G HA2 0.621 4.568 3.960 -0.021 0.000 0.262 21 G HA3 0.621 4.568 3.960 -0.021 0.000 0.262 21 G C 0.950 175.899 174.900 0.083 0.000 1.352 21 G CA -0.452 44.683 45.100 0.058 0.000 1.004 21 G HN 0.996 nan 8.290 nan 0.000 0.559 22 A N -0.853 122.040 122.820 0.121 0.000 2.076 22 A HA 0.099 4.407 4.320 -0.021 0.000 0.220 22 A C 2.464 180.081 177.584 0.055 0.000 1.160 22 A CA 2.424 54.530 52.037 0.116 0.000 0.653 22 A CB -0.949 18.160 19.000 0.181 0.000 0.801 22 A HN 1.249 nan 8.150 nan 0.000 0.455 23 G N -0.338 108.487 108.800 0.042 0.000 2.432 23 G HA2 -0.194 3.753 3.960 -0.021 0.000 0.219 23 G HA3 -0.194 3.753 3.960 -0.021 0.000 0.219 23 G C 1.449 176.338 174.900 -0.018 0.000 1.135 23 G CA 1.006 46.112 45.100 0.010 0.000 0.767 23 G HN 0.544 nan 8.290 nan 0.000 0.550 24 I N 0.069 120.621 120.570 -0.030 0.000 3.251 24 I HA 0.036 4.193 4.170 -0.021 0.000 0.277 24 I C 2.015 178.063 176.117 -0.116 0.000 1.268 24 I CA 0.528 61.759 61.300 -0.115 0.000 1.449 24 I CB 0.334 38.243 38.000 -0.152 0.000 1.083 24 I HN 0.078 nan 8.210 nan 0.000 0.464 25 S N -0.719 114.991 115.700 0.016 0.000 2.505 25 S HA -0.045 4.412 4.470 -0.021 0.000 0.216 25 S C 1.826 176.454 174.600 0.048 0.000 1.018 25 S CA 0.870 59.130 58.200 0.100 0.000 0.911 25 S CB 0.136 63.400 63.200 0.106 0.000 0.818 25 S HN 0.613 nan 8.310 nan 0.000 0.497 26 T N 1.257 115.819 114.554 0.013 0.000 2.849 26 T HA -0.041 4.296 4.350 -0.021 0.000 0.270 26 T C -1.003 173.699 174.700 0.004 0.000 1.066 26 T CA 1.154 63.251 62.100 -0.004 0.000 1.130 26 T CB -1.700 67.159 68.868 -0.014 0.000 0.864 26 T HN 0.251 nan 8.240 nan 0.000 0.481 27 P HA 0.167 nan 4.420 nan 0.000 0.229 27 P C 1.269 178.584 177.300 0.025 0.000 1.160 27 P CA 0.598 63.705 63.100 0.011 0.000 0.777 27 P CB -0.044 31.658 31.700 0.003 0.000 0.814 28 S N -1.654 114.072 115.700 0.043 0.000 2.575 28 S HA 0.306 4.764 4.470 -0.021 0.000 0.215 28 S C 1.491 176.101 174.600 0.017 0.000 0.966 28 S CA 0.625 58.851 58.200 0.044 0.000 0.911 28 S CB -0.416 62.828 63.200 0.073 0.000 0.780 28 S HN 0.304 nan 8.310 nan 0.000 0.514 29 G N 1.452 110.257 108.800 0.008 0.000 2.159 29 G HA2 -0.193 3.755 3.960 -0.021 0.000 0.227 29 G HA3 -0.193 3.755 3.960 -0.021 0.000 0.227 29 G C -0.030 174.862 174.900 -0.013 0.000 0.986 29 G CA -0.470 44.627 45.100 -0.003 0.000 0.651 29 G HN 0.482 nan 8.290 nan 0.000 0.523 30 I N 2.000 122.562 120.570 -0.013 0.000 2.312 30 I HA 0.303 4.461 4.170 -0.021 0.000 0.290 30 I C -2.076 174.003 176.117 -0.063 0.000 1.008 30 I CA -2.299 58.983 61.300 -0.030 0.000 1.226 30 I CB 1.681 39.673 38.000 -0.013 0.000 1.371 30 I HN -0.144 nan 8.210 nan 0.000 0.468 31 P HA 0.053 nan 4.420 nan 0.000 0.271 31 P C -0.803 176.305 177.300 -0.319 0.000 1.216 31 P CA -0.211 62.799 63.100 -0.149 0.000 0.776 31 P CB 0.602 32.233 31.700 -0.116 0.000 0.881 32 D N 2.491 122.700 120.400 -0.319 0.000 2.446 32 D HA 0.306 4.933 4.640 -0.021 0.000 0.288 32 D C -0.205 175.634 176.300 -0.768 0.000 1.195 32 D CA 0.038 53.741 54.000 -0.496 0.000 1.095 32 D CB 0.179 40.920 40.800 -0.097 0.000 1.153 32 D HN 0.191 nan 8.370 nan 0.000 0.568 46 N N -1.092 117.424 118.700 -0.306 0.000 3.101 46 N HA -0.163 4.564 4.740 -0.021 0.000 0.240 46 N C 0.014 175.250 175.510 -0.456 0.000 1.046 46 N CA 0.963 53.803 53.050 -0.350 0.000 0.894 46 N CB -1.349 36.883 38.487 -0.425 0.000 1.107 46 N HN 0.397 nan 8.380 nan 0.000 0.542 47 V N -2.867 116.829 119.914 -0.364 0.000 3.217 47 V HA 0.251 4.359 4.120 -0.021 0.000 0.264 47 V C 1.440 177.609 176.094 0.126 0.000 1.135 47 V CA 1.211 63.417 62.300 -0.157 0.000 1.142 47 V CB -0.800 30.662 31.823 -0.602 0.000 0.754 47 V HN 0.199 nan 8.190 nan 0.000 0.484 48 F N 0.643 120.758 119.950 0.274 0.000 2.645 48 F HA 0.419 4.934 4.527 -0.020 0.000 0.300 48 F C 0.435 176.596 175.800 0.603 0.000 1.115 48 F CA -1.111 57.140 58.000 0.417 0.000 1.355 48 F CB -0.207 38.949 39.000 0.260 0.000 1.026 48 F HN 0.176 nan 8.300 nan 0.000 0.536 49 D N 0.045 120.807 120.400 0.602 0.000 2.264 49 D HA 0.105 4.732 4.640 -0.021 0.000 0.250 49 D C 1.436 177.949 176.300 0.355 0.000 1.113 49 D CA -0.073 54.199 54.000 0.454 0.000 0.871 49 D CB 1.423 42.386 40.800 0.272 0.000 1.167 49 D HN -0.021 nan 8.370 nan 0.000 0.447 50 I N 2.459 123.158 120.570 0.214 0.000 2.315 50 I HA -0.213 3.944 4.170 -0.021 0.000 0.248 50 I C 1.630 177.736 176.117 -0.019 0.000 1.117 50 I CA 1.468 62.701 61.300 -0.112 0.000 1.404 50 I CB -0.135 37.867 38.000 0.003 0.000 1.071 50 I HN 0.412 nan 8.210 nan 0.000 0.419 51 D N -0.534 119.952 120.400 0.143 0.000 2.219 51 D HA -0.279 4.349 4.640 -0.021 0.000 0.205 51 D C 2.120 178.492 176.300 0.120 0.000 0.970 51 D CA 1.087 55.184 54.000 0.163 0.000 0.851 51 D CB -1.048 39.837 40.800 0.142 0.000 0.943 51 D HN 0.417 nan 8.370 nan 0.000 0.488 52 F N 0.403 120.365 119.950 0.020 0.000 2.325 52 F HA 0.033 4.547 4.527 -0.021 0.000 0.299 52 F C 1.908 177.689 175.800 -0.033 0.000 1.090 52 F CA 0.305 58.324 58.000 0.032 0.000 1.392 52 F CB -0.268 38.795 39.000 0.104 0.000 1.053 52 F HN -0.107 nan 8.300 nan 0.000 0.521 53 F N -0.327 119.432 119.950 -0.319 0.000 2.113 53 F HA -0.185 4.330 4.527 -0.020 0.000 0.297 53 F C 1.805 177.297 175.800 -0.515 0.000 1.103 53 F CA 1.677 59.312 58.000 -0.608 0.000 1.248 53 F CB -0.936 37.290 39.000 -1.289 0.000 0.999 53 F HN -0.044 nan 8.300 nan 0.000 0.475 54 Y N 0.084 120.124 120.300 -0.433 0.000 2.263 54 Y HA -0.106 4.432 4.550 -0.021 0.000 0.292 54 Y C 2.813 178.448 175.900 -0.442 0.000 1.130 54 Y CA 1.329 59.175 58.100 -0.424 0.000 1.179 54 Y CB -1.181 37.163 38.460 -0.193 0.000 0.998 54 Y HN 0.028 nan 8.280 nan 0.000 0.532 55 S N -1.516 113.992 115.700 -0.321 0.000 2.357 55 S HA -0.086 4.371 4.470 -0.021 0.000 0.221 55 S C 0.264 174.366 174.600 -0.830 0.000 1.031 55 S CA 1.045 58.909 58.200 -0.560 0.000 0.982 55 S CB -0.196 62.618 63.200 -0.643 0.000 0.853 55 S HN 0.407 nan 8.310 nan 0.000 0.458 56 H N -0.056 118.695 119.070 -0.531 0.000 2.541 56 H HA 0.308 4.851 4.556 -0.021 0.000 0.246 56 H C -2.336 172.679 175.328 -0.522 0.000 1.341 56 H CA -1.932 53.793 56.048 -0.539 0.000 1.469 56 H CB 0.812 30.137 29.762 -0.729 0.000 1.472 56 H HN 0.200 nan 8.280 nan 0.000 0.503 57 P HA -0.150 nan 4.420 nan 0.000 0.217 57 P C 1.789 179.156 177.300 0.110 0.000 1.151 57 P CA 0.991 63.879 63.100 -0.353 0.000 0.828 57 P CB 0.534 32.022 31.700 -0.354 0.000 0.788 58 E N 0.310 120.565 120.200 0.092 0.000 2.204 58 E HA -0.217 4.120 4.350 -0.021 0.000 0.195 58 E C 1.542 178.236 176.600 0.157 0.000 0.990 58 E CA 1.313 57.810 56.400 0.161 0.000 0.821 58 E CB -0.951 28.798 29.700 0.081 0.000 0.750 58 E HN 0.212 nan 8.360 nan 0.000 0.477 59 E N 0.141 120.400 120.200 0.099 0.000 2.158 59 E HA -0.048 4.289 4.350 -0.021 0.000 0.191 59 E C 1.743 178.472 176.600 0.215 0.000 0.982 59 E CA 0.390 56.868 56.400 0.130 0.000 0.823 59 E CB -0.401 29.361 29.700 0.103 0.000 0.766 59 E HN 0.347 nan 8.360 nan 0.000 0.468 60 F N 0.425 120.428 119.950 0.088 0.000 2.084 60 F HA -0.220 4.294 4.527 -0.022 0.000 0.296 60 F C 1.885 177.716 175.800 0.051 0.000 1.111 60 F CA 1.316 59.394 58.000 0.131 0.000 1.224 60 F CB -0.539 38.537 39.000 0.127 0.000 0.991 60 F HN -0.037 nan 8.300 nan 0.000 0.471 61 Y N 0.525 120.878 120.300 0.089 0.000 2.497 61 Y HA -0.084 4.453 4.550 -0.021 0.000 0.292 61 Y C 2.647 178.478 175.900 -0.115 0.000 1.137 61 Y CA 1.420 59.486 58.100 -0.057 0.000 1.285 61 Y CB -0.702 37.867 38.460 0.181 0.000 0.991 61 Y HN 0.115 nan 8.280 nan 0.000 0.556 62 R N -0.492 120.056 120.500 0.079 0.000 2.073 62 R HA -0.164 4.163 4.340 -0.021 0.000 0.229 62 R C 2.091 178.378 176.300 -0.023 0.000 1.120 62 R CA 1.349 57.481 56.100 0.055 0.000 0.967 62 R CB -0.584 29.768 30.300 0.087 0.000 0.862 62 R HN 0.340 nan 8.270 nan 0.000 0.436 63 F N 1.332 121.152 119.950 -0.217 0.000 2.206 63 F HA 0.076 4.590 4.527 -0.022 0.000 0.298 63 F C 1.942 177.477 175.800 -0.442 0.000 1.090 63 F CA 0.959 58.789 58.000 -0.283 0.000 1.323 63 F CB -0.539 38.285 39.000 -0.293 0.000 1.028 63 F HN 0.083 nan 8.300 nan 0.000 0.492 64 A N 1.175 123.400 122.820 -0.992 0.000 1.873 64 A HA -0.262 4.046 4.320 -0.021 0.000 0.218 64 A C 2.285 179.203 177.584 -1.110 0.000 1.193 64 A CA 2.159 53.389 52.037 -1.344 0.000 0.629 64 A CB -0.906 17.217 19.000 -1.461 0.000 0.826 64 A HN 0.477 nan 8.150 nan 0.000 0.447 65 K N -0.868 119.168 120.400 -0.607 0.000 2.218 65 K HA -0.231 4.076 4.320 -0.021 0.000 0.205 65 K C 1.998 178.507 176.600 -0.152 0.000 1.046 65 K CA 1.783 58.001 56.287 -0.115 0.000 0.933 65 K CB -0.049 32.489 32.500 0.063 0.000 0.728 65 K HN 0.754 nan 8.250 nan 0.000 0.454 66 E N -0.591 119.437 120.200 -0.287 0.000 2.206 66 E HA -0.010 4.328 4.350 -0.021 0.000 0.195 66 E C 1.666 178.092 176.600 -0.291 0.000 0.935 66 E CA 0.761 57.036 56.400 -0.209 0.000 0.875 66 E CB 0.286 29.916 29.700 -0.117 0.000 0.841 66 E HN 0.190 nan 8.360 nan 0.000 0.477 67 G N -0.375 108.061 108.800 -0.607 0.000 3.159 67 G HA2 0.222 4.170 3.960 -0.021 0.000 0.232 67 G HA3 0.222 4.170 3.960 -0.021 0.000 0.232 67 G C 1.100 175.694 174.900 -0.510 0.000 1.116 67 G CA -0.057 44.712 45.100 -0.552 0.000 0.767 67 G HN 0.230 nan 8.290 nan 0.000 0.547 68 I N -1.085 119.123 120.570 -0.603 0.000 3.674 68 I HA 0.205 4.363 4.170 -0.021 0.000 0.248 68 I C 1.733 177.786 176.117 -0.107 0.000 1.134 68 I CA -0.116 60.968 61.300 -0.359 0.000 1.519 68 I CB 0.049 37.749 38.000 -0.500 0.000 1.598 68 I HN -0.061 nan 8.210 nan 0.000 0.442 69 F N 1.842 121.739 119.950 -0.089 0.000 2.147 69 F HA -0.125 4.389 4.527 -0.022 0.000 0.301 69 F C -0.554 175.225 175.800 -0.034 0.000 1.084 69 F CA 1.241 59.222 58.000 -0.031 0.000 1.268 69 F CB -2.601 36.377 39.000 -0.036 0.000 1.009 69 F HN 0.119 nan 8.300 nan 0.000 0.486 70 P HA -0.153 nan 4.420 nan 0.000 0.226 70 P C 1.954 179.273 177.300 0.032 0.000 1.153 70 P CA 1.135 64.263 63.100 0.046 0.000 0.777 70 P CB -0.235 31.463 31.700 -0.004 0.000 0.794 71 M N -1.030 118.590 119.600 0.033 0.000 2.358 71 M HA -0.104 4.363 4.480 -0.021 0.000 0.264 71 M C 1.308 177.631 176.300 0.039 0.000 1.064 71 M CA 1.497 56.813 55.300 0.027 0.000 1.093 71 M CB -0.470 32.150 32.600 0.034 0.000 1.401 71 M HN -0.083 nan 8.290 nan 0.000 0.440 72 L N -0.088 121.174 121.223 0.065 0.000 2.217 72 L HA -0.174 4.154 4.340 -0.021 0.000 0.211 72 L C 2.320 179.205 176.870 0.025 0.000 1.107 72 L CA 0.553 55.426 54.840 0.055 0.000 0.783 72 L CB -0.629 41.474 42.059 0.073 0.000 0.919 72 L HN 0.341 nan 8.230 nan 0.000 0.442 73 Q N 0.411 120.223 119.800 0.020 0.000 2.378 73 Q HA 0.156 4.484 4.340 -0.021 0.000 0.205 73 Q C 1.056 177.055 176.000 -0.002 0.000 0.954 73 Q CA 0.522 56.330 55.803 0.008 0.000 0.901 73 Q CB -0.420 28.323 28.738 0.009 0.000 0.981 73 Q HN 0.394 nan 8.270 nan 0.000 0.483 74 A N 2.050 124.866 122.820 -0.006 0.000 2.531 74 A HA 0.113 4.420 4.320 -0.021 0.000 0.236 74 A C -0.038 177.526 177.584 -0.034 0.000 1.062 74 A CA 0.181 52.207 52.037 -0.018 0.000 0.760 74 A CB 0.142 19.128 19.000 -0.023 0.000 0.995 74 A HN 0.105 nan 8.150 nan 0.000 0.501 75 K N 2.628 123.011 120.400 -0.028 0.000 2.123 75 K HA 0.481 4.789 4.320 -0.021 0.000 0.259 75 K C -2.805 173.766 176.600 -0.048 0.000 0.960 75 K CA -1.800 54.467 56.287 -0.033 0.000 0.872 75 K CB 0.986 33.481 32.500 -0.009 0.000 1.079 75 K HN 0.381 nan 8.250 nan 0.000 0.440 76 P HA -0.031 nan 4.420 nan 0.000 0.268 76 P C -1.055 176.311 177.300 0.109 0.000 1.205 76 P CA -0.166 62.881 63.100 -0.087 0.000 0.771 76 P CB 0.444 32.099 31.700 -0.074 0.000 0.858 77 N N 2.294 121.197 118.700 0.337 0.000 2.643 77 N HA 0.185 4.912 4.740 -0.021 0.000 0.305 77 N C 0.658 176.237 175.510 0.114 0.000 1.283 77 N CA -0.657 52.495 53.050 0.171 0.000 0.946 77 N CB -0.474 38.085 38.487 0.120 0.000 1.149 77 N HN 0.066 nan 8.380 nan 0.000 0.600 78 L N -0.703 120.549 121.223 0.049 0.000 2.079 78 L HA -0.021 4.307 4.340 -0.021 0.000 0.210 78 L C 2.158 179.038 176.870 0.015 0.000 1.081 78 L CA 2.156 57.011 54.840 0.026 0.000 0.752 78 L CB -1.276 40.786 42.059 0.006 0.000 0.896 78 L HN 0.793 nan 8.230 nan 0.000 0.433 79 A N -1.535 121.266 122.820 -0.032 0.000 1.873 79 A HA -0.235 4.073 4.320 -0.021 0.000 0.215 79 A C 2.086 179.649 177.584 -0.036 0.000 1.186 79 A CA 1.736 53.737 52.037 -0.061 0.000 0.616 79 A CB -0.962 17.949 19.000 -0.149 0.000 0.823 79 A HN 0.628 nan 8.150 nan 0.000 0.442 80 H N -0.899 118.199 119.070 0.048 0.000 2.319 80 H HA -0.105 4.439 4.556 -0.020 0.000 0.299 80 H C 2.091 177.471 175.328 0.087 0.000 1.092 80 H CA 1.703 57.793 56.048 0.070 0.000 1.302 80 H CB -0.202 29.546 29.762 -0.024 0.000 1.373 80 H HN 0.239 nan 8.280 nan 0.000 0.497 81 V N 0.683 120.702 119.914 0.176 0.000 2.287 81 V HA -0.239 3.868 4.120 -0.021 0.000 0.248 81 V C 2.418 178.563 176.094 0.085 0.000 1.053 81 V CA 1.607 63.973 62.300 0.109 0.000 1.027 81 V CB -0.622 31.245 31.823 0.074 0.000 0.646 81 V HN 0.281 nan 8.190 nan 0.000 0.447 82 L N -0.065 121.200 121.223 0.070 0.000 2.013 82 L HA -0.189 4.138 4.340 -0.021 0.000 0.212 82 L C 2.206 179.121 176.870 0.074 0.000 1.073 82 L CA 1.977 56.851 54.840 0.057 0.000 0.753 82 L CB -0.684 41.401 42.059 0.044 0.000 0.890 82 L HN 0.230 nan 8.230 nan 0.000 0.432 83 L N -0.688 120.594 121.223 0.099 0.000 2.083 83 L HA -0.192 4.135 4.340 -0.021 0.000 0.209 83 L C 2.649 179.565 176.870 0.076 0.000 1.083 83 L CA 1.179 56.076 54.840 0.095 0.000 0.752 83 L CB -1.057 41.075 42.059 0.121 0.000 0.899 83 L HN 0.428 nan 8.230 nan 0.000 0.433 84 A N 0.091 122.965 122.820 0.091 0.000 1.930 84 A HA -0.170 4.137 4.320 -0.021 0.000 0.217 84 A C 2.346 179.957 177.584 0.045 0.000 1.175 84 A CA 1.329 53.407 52.037 0.067 0.000 0.627 84 A CB -0.242 18.804 19.000 0.076 0.000 0.815 84 A HN 0.293 nan 8.150 nan 0.000 0.443 85 K N -0.283 120.144 120.400 0.045 0.000 2.057 85 K HA 0.013 4.320 4.320 -0.021 0.000 0.206 85 K C 1.794 178.408 176.600 0.024 0.000 1.050 85 K CA 1.200 57.505 56.287 0.030 0.000 0.935 85 K CB -0.351 32.165 32.500 0.027 0.000 0.715 85 K HN 0.450 nan 8.250 nan 0.000 0.439 86 L N 0.886 122.128 121.223 0.032 0.000 2.131 86 L HA -0.180 4.147 4.340 -0.021 0.000 0.210 86 L C 2.592 179.471 176.870 0.015 0.000 1.092 86 L CA 1.177 56.032 54.840 0.026 0.000 0.759 86 L CB -0.376 41.709 42.059 0.044 0.000 0.903 86 L HN 0.329 nan 8.230 nan 0.000 0.435 87 E N 0.386 120.597 120.200 0.017 0.000 2.028 87 E HA -0.269 4.068 4.350 -0.021 0.000 0.191 87 E C 2.134 178.738 176.600 0.005 0.000 0.988 87 E CA 1.013 57.418 56.400 0.008 0.000 0.799 87 E CB 0.006 29.711 29.700 0.008 0.000 0.755 87 E HN 0.277 nan 8.360 nan 0.000 0.447 88 E N 1.132 121.338 120.200 0.010 0.000 2.209 88 E HA -0.202 4.135 4.350 -0.021 0.000 0.196 88 E C 1.186 177.788 176.600 0.003 0.000 0.993 88 E CA 1.154 57.559 56.400 0.007 0.000 0.819 88 E CB 0.043 29.750 29.700 0.010 0.000 0.745 88 E HN 0.210 nan 8.360 nan 0.000 0.477 89 K N -0.980 119.421 120.400 0.002 0.000 2.417 89 K HA 0.132 4.439 4.320 -0.021 0.000 0.196 89 K C 0.891 177.486 176.600 -0.007 0.000 1.023 89 K CA 0.450 56.735 56.287 -0.003 0.000 1.122 89 K CB 0.312 32.810 32.500 -0.004 0.000 0.850 89 K HN 0.231 nan 8.250 nan 0.000 0.521 90 G N 1.368 110.164 108.800 -0.006 0.000 2.153 90 G HA2 -0.276 3.672 3.960 -0.021 0.000 0.252 90 G HA3 -0.276 3.672 3.960 -0.021 0.000 0.252 90 G C 0.592 175.484 174.900 -0.013 0.000 0.994 90 G CA 0.134 45.229 45.100 -0.009 0.000 0.698 90 G HN 0.312 nan 8.290 nan 0.000 0.521 91 L N -0.294 120.922 121.223 -0.012 0.000 2.446 91 L HA 0.399 4.726 4.340 -0.021 0.000 0.219 91 L C 1.481 178.344 176.870 -0.011 0.000 1.116 91 L CA 0.854 55.683 54.840 -0.018 0.000 0.844 91 L CB 0.036 42.082 42.059 -0.021 0.000 0.970 91 L HN 0.601 nan 8.230 nan 0.000 0.457 92 I N -4.738 115.831 120.570 -0.003 0.000 2.582 92 I HA 0.353 4.510 4.170 -0.021 0.000 0.292 92 I C 0.653 176.764 176.117 -0.011 0.000 1.066 92 I CA -0.639 60.659 61.300 -0.002 0.000 1.053 92 I CB 2.231 40.236 38.000 0.009 0.000 1.241 92 I HN -0.229 nan 8.210 nan 0.000 0.421 93 E N 5.091 125.281 120.200 -0.016 0.000 2.046 93 E HA 0.315 4.653 4.350 -0.021 0.000 0.190 93 E C 0.367 176.950 176.600 -0.027 0.000 0.982 93 E CA 1.515 57.903 56.400 -0.020 0.000 0.800 93 E CB 0.285 29.972 29.700 -0.021 0.000 0.756 93 E HN 0.909 nan 8.360 nan 0.000 0.449 94 A N -1.222 121.576 122.820 -0.037 0.000 2.599 94 A HA 0.608 4.916 4.320 -0.021 0.000 0.290 94 A C -1.637 175.899 177.584 -0.080 0.000 1.101 94 A CA -0.529 51.476 52.037 -0.053 0.000 0.674 94 A CB 1.561 20.530 19.000 -0.052 0.000 1.277 94 A HN -0.044 nan 8.150 nan 0.000 0.419 95 V N 1.338 121.181 119.914 -0.119 0.000 2.378 95 V HA 0.435 4.542 4.120 -0.021 0.000 0.288 95 V C -0.642 175.343 176.094 -0.181 0.000 1.016 95 V CA -0.096 62.085 62.300 -0.198 0.000 0.840 95 V CB 1.138 32.738 31.823 -0.372 0.000 0.994 95 V HN 0.617 nan 8.190 nan 0.000 0.431 96 I N 4.152 124.629 120.570 -0.154 0.000 2.321 96 I HA 0.460 4.617 4.170 -0.021 0.000 0.291 96 I C 0.250 176.285 176.117 -0.137 0.000 0.998 96 I CA 0.071 61.291 61.300 -0.133 0.000 1.227 96 I CB 1.776 39.706 38.000 -0.117 0.000 1.368 96 I HN 0.578 nan 8.210 nan 0.000 0.466 97 T N 4.088 118.571 114.554 -0.118 0.000 2.908 97 T HA 0.312 4.650 4.350 -0.021 0.000 0.290 97 T C 0.352 174.962 174.700 -0.150 0.000 1.034 97 T CA -0.357 61.705 62.100 -0.063 0.000 1.010 97 T CB 1.732 70.661 68.868 0.101 0.000 1.068 97 T HN 0.661 nan 8.240 nan 0.000 0.481 98 Q N 1.582 121.299 119.800 -0.140 0.000 2.356 98 Q HA 0.219 4.546 4.340 -0.021 0.000 0.205 98 Q C 0.160 176.148 176.000 -0.019 0.000 0.901 98 Q CA 0.082 55.729 55.803 -0.261 0.000 0.938 98 Q CB 0.334 28.990 28.738 -0.137 0.000 1.081 98 Q HN 0.627 nan 8.270 nan 0.000 0.517 99 N N 1.162 119.882 118.700 0.035 0.000 2.515 99 N HA 0.192 4.920 4.740 -0.021 0.000 0.279 99 N C 0.620 176.159 175.510 0.049 0.000 1.164 99 N CA -0.154 52.939 53.050 0.071 0.000 0.982 99 N CB 1.015 39.554 38.487 0.087 0.000 1.170 99 N HN 0.144 nan 8.380 nan 0.000 0.474 100 I N -1.884 118.713 120.570 0.045 0.000 4.018 100 I HA 0.158 4.316 4.170 -0.021 0.000 0.337 100 I C 0.563 176.707 176.117 0.044 0.000 1.327 100 I CA -0.078 61.243 61.300 0.035 0.000 1.100 100 I CB -0.070 37.942 38.000 0.021 0.000 1.025 100 I HN 0.404 nan 8.210 nan 0.000 0.396 101 D N 1.021 121.442 120.400 0.034 0.000 2.348 101 D HA -0.171 4.456 4.640 -0.021 0.000 0.216 101 D C 1.047 177.334 176.300 -0.022 0.000 0.970 101 D CA 0.173 54.179 54.000 0.009 0.000 0.889 101 D CB -0.140 40.651 40.800 -0.014 0.000 0.912 101 D HN 0.201 nan 8.370 nan 0.000 0.524 102 R N -0.859 119.633 120.500 -0.014 0.000 3.875 102 R HA -0.177 4.151 4.340 -0.021 0.000 0.321 102 R C 0.892 177.136 176.300 -0.094 0.000 1.196 102 R CA 0.669 56.759 56.100 -0.016 0.000 0.868 102 R CB -2.420 27.885 30.300 0.009 0.000 1.333 102 R HN 0.402 nan 8.270 nan 0.000 0.522 103 L N -0.665 120.415 121.223 -0.238 0.000 2.313 103 L HA -0.066 4.262 4.340 -0.021 0.000 0.214 103 L C 2.368 178.971 176.870 -0.445 0.000 1.119 103 L CA 0.787 55.343 54.840 -0.473 0.000 0.809 103 L CB -0.367 41.137 42.059 -0.926 0.000 0.933 103 L HN 0.251 nan 8.230 nan 0.000 0.449 104 H N 0.219 119.214 119.070 -0.125 0.000 2.299 104 H HA -0.129 4.413 4.556 -0.024 0.000 0.302 104 H C 2.267 177.589 175.328 -0.011 0.000 1.078 104 H CA 1.467 57.518 56.048 0.006 0.000 1.323 104 H CB -0.057 29.739 29.762 0.056 0.000 1.381 104 H HN 0.322 nan 8.280 nan 0.000 0.498 105 Q N 0.621 120.485 119.800 0.107 0.000 2.084 105 Q HA -0.075 4.253 4.340 -0.021 0.000 0.202 105 Q C 2.393 178.407 176.000 0.023 0.000 0.978 105 Q CA 1.085 56.922 55.803 0.057 0.000 0.844 105 Q CB -0.130 28.633 28.738 0.041 0.000 0.898 105 Q HN 0.322 nan 8.270 nan 0.000 0.426 106 R N -0.166 120.326 120.500 -0.014 0.000 2.152 106 R HA 0.007 4.334 4.340 -0.021 0.000 0.232 106 R C 1.889 178.181 176.300 -0.015 0.000 1.117 106 R CA 1.033 57.117 56.100 -0.027 0.000 0.981 106 R CB -0.234 30.029 30.300 -0.063 0.000 0.870 106 R HN 0.221 nan 8.270 nan 0.000 0.451 107 A N -0.206 122.612 122.820 -0.004 0.000 2.169 107 A HA 0.195 4.502 4.320 -0.021 0.000 0.212 107 A C 1.466 179.082 177.584 0.054 0.000 1.153 107 A CA 0.977 53.037 52.037 0.039 0.000 0.756 107 A CB 0.124 19.185 19.000 0.101 0.000 0.813 107 A HN 0.442 nan 8.150 nan 0.000 0.471 108 G N -1.564 107.265 108.800 0.048 0.000 2.184 108 G HA2 -0.172 3.776 3.960 -0.021 0.000 0.206 108 G HA3 -0.172 3.776 3.960 -0.021 0.000 0.206 108 G C 0.272 175.200 174.900 0.047 0.000 0.995 108 G CA 0.129 45.254 45.100 0.041 0.000 0.651 108 G HN 0.525 nan 8.290 nan 0.000 0.511 109 S N 0.786 116.527 115.700 0.068 0.000 2.525 109 S HA 0.279 4.736 4.470 -0.021 0.000 0.285 109 S C 1.486 176.105 174.600 0.031 0.000 1.283 109 S CA 0.361 58.593 58.200 0.054 0.000 1.072 109 S CB 1.254 64.498 63.200 0.074 0.000 0.867 109 S HN 0.475 nan 8.310 nan 0.000 0.492 110 K N 2.543 122.952 120.400 0.016 0.000 2.137 110 K HA 0.053 4.360 4.320 -0.021 0.000 0.202 110 K C 0.729 177.329 176.600 -0.001 0.000 1.052 110 K CA 0.687 56.979 56.287 0.009 0.000 0.961 110 K CB 0.159 32.663 32.500 0.005 0.000 0.741 110 K HN 0.341 nan 8.250 nan 0.000 0.452 111 K N 1.987 122.380 120.400 -0.011 0.000 2.478 111 K HA 0.219 4.526 4.320 -0.021 0.000 0.236 111 K C -1.591 174.983 176.600 -0.042 0.000 1.021 111 K CA -0.231 56.042 56.287 -0.023 0.000 1.010 111 K CB 1.113 33.598 32.500 -0.025 0.000 1.331 111 K HN -0.209 nan 8.250 nan 0.000 0.470 112 V N 6.153 126.045 119.914 -0.035 0.000 2.444 112 V HA 0.413 4.521 4.120 -0.021 0.000 0.294 112 V C -0.184 175.883 176.094 -0.045 0.000 1.022 112 V CA -0.822 61.444 62.300 -0.056 0.000 0.850 112 V CB 1.545 33.358 31.823 -0.017 0.000 0.992 112 V HN 0.629 nan 8.190 nan 0.000 0.426 113 I N 4.162 124.692 120.570 -0.066 0.000 2.312 113 I HA 0.363 4.520 4.170 -0.021 0.000 0.290 113 I C 0.230 176.306 176.117 -0.069 0.000 1.008 113 I CA -0.235 61.029 61.300 -0.060 0.000 1.226 113 I CB 1.141 39.101 38.000 -0.068 0.000 1.371 113 I HN 0.632 nan 8.210 nan 0.000 0.468 114 E N 6.766 126.936 120.200 -0.050 0.000 2.014 114 E HA 0.214 4.551 4.350 -0.021 0.000 0.275 114 E C 0.623 177.170 176.600 -0.088 0.000 0.997 114 E CA -0.247 56.119 56.400 -0.058 0.000 0.804 114 E CB 1.180 30.870 29.700 -0.016 0.000 1.090 114 E HN 0.638 nan 8.360 nan 0.000 0.401 115 L N 1.581 122.695 121.223 -0.182 0.000 2.291 115 L HA -0.092 4.236 4.340 -0.021 0.000 0.214 115 L C 1.146 177.952 176.870 -0.105 0.000 1.120 115 L CA 1.051 55.762 54.840 -0.216 0.000 0.799 115 L CB -0.260 41.560 42.059 -0.398 0.000 0.925 115 L HN 0.597 nan 8.230 nan 0.000 0.446 116 H N -0.873 118.133 119.070 -0.106 0.000 2.512 116 H HA 0.361 4.905 4.556 -0.020 0.000 0.276 116 H C 1.030 176.272 175.328 -0.142 0.000 1.126 116 H CA -0.114 55.838 56.048 -0.160 0.000 1.060 116 H CB 0.533 30.155 29.762 -0.234 0.000 1.646 116 H HN 0.325 nan 8.280 nan 0.000 0.571 117 G N 1.915 110.726 108.800 0.018 0.000 2.632 117 G HA2 -0.284 3.663 3.960 -0.021 0.000 0.224 117 G HA3 -0.284 3.663 3.960 -0.021 0.000 0.224 117 G C -0.654 174.246 174.900 0.000 0.000 1.341 117 G CA -0.277 44.822 45.100 -0.002 0.000 0.880 117 G HN 0.670 nan 8.290 nan 0.000 0.566 118 N N -2.875 115.824 118.700 -0.001 0.000 2.610 118 N HA 0.607 5.334 4.740 -0.021 0.000 0.264 118 N C 0.598 176.126 175.510 0.029 0.000 1.348 118 N CA 0.023 53.087 53.050 0.023 0.000 0.819 118 N CB 1.557 40.069 38.487 0.042 0.000 1.521 118 N HN 1.466 nan 8.380 nan 0.000 0.497 119 V N -3.257 116.707 119.914 0.083 0.000 3.541 119 V HA 0.211 4.319 4.120 -0.021 0.000 0.267 119 V C 0.881 177.135 176.094 0.267 0.000 1.213 119 V CA 0.905 63.303 62.300 0.163 0.000 1.149 119 V CB -0.927 31.007 31.823 0.185 0.000 0.822 119 V HN 0.736 nan 8.190 nan 0.000 0.462 120 E N 0.674 120.994 120.200 0.201 0.000 2.415 120 E HA 0.147 4.484 4.350 -0.021 0.000 0.197 120 E C 0.213 176.998 176.600 0.307 0.000 1.007 120 E CA 0.132 56.681 56.400 0.248 0.000 0.890 120 E CB 0.303 30.094 29.700 0.152 0.000 0.891 120 E HN 0.732 nan 8.360 nan 0.000 0.496 121 E N 0.295 120.624 120.200 0.215 0.000 2.191 121 E HA 0.401 4.738 4.350 -0.021 0.000 0.278 121 E C -1.154 175.533 176.600 0.145 0.000 0.972 121 E CA -0.316 56.224 56.400 0.233 0.000 0.804 121 E CB 1.351 31.146 29.700 0.159 0.000 1.110 121 E HN 0.022 nan 8.360 nan 0.000 0.394 122 Y N 0.896 121.355 120.300 0.266 0.000 2.605 122 Y HA 0.486 5.023 4.550 -0.021 0.000 0.343 122 Y C -0.860 175.273 175.900 0.387 0.000 1.036 122 Y CA -0.994 57.256 58.100 0.249 0.000 1.065 122 Y CB 1.835 40.441 38.460 0.243 0.000 1.288 122 Y HN 0.522 nan 8.280 nan 0.000 0.481 123 Y N -1.618 118.922 120.300 0.400 0.000 2.620 123 Y HA 0.470 5.007 4.550 -0.022 0.000 0.331 123 Y C -1.193 174.905 175.900 0.330 0.000 1.173 123 Y CA -2.154 56.168 58.100 0.370 0.000 1.076 123 Y CB 0.056 38.647 38.460 0.218 0.000 1.336 123 Y HN 0.800 nan 8.280 nan 0.000 0.459 124 C N 3.399 123.022 119.300 0.539 0.000 2.648 124 C HA 0.297 4.744 4.460 -0.021 0.000 0.415 124 C C 1.754 176.980 174.990 0.394 0.000 1.366 124 C CA 0.186 59.422 59.018 0.363 0.000 1.756 124 C CB -0.428 27.521 27.740 0.348 0.000 2.549 124 C HN 0.834 nan 8.230 nan 0.000 0.597 125 V N 6.142 126.227 119.914 0.285 0.000 2.469 125 V HA -0.131 3.976 4.120 -0.021 0.000 0.251 125 V C 2.574 178.816 176.094 0.246 0.000 1.064 125 V CA 2.266 64.753 62.300 0.312 0.000 1.066 125 V CB -0.992 31.005 31.823 0.290 0.000 0.667 125 V HN 0.918 nan 8.190 nan 0.000 0.461 126 R N 1.105 121.720 120.500 0.191 0.000 2.048 126 R HA -0.050 4.278 4.340 -0.021 0.000 0.224 126 R C 2.132 178.509 176.300 0.128 0.000 1.163 126 R CA 2.280 58.460 56.100 0.133 0.000 0.956 126 R CB -1.253 29.108 30.300 0.100 0.000 0.849 126 R HN 0.636 nan 8.270 nan 0.000 0.435 127 C N 0.118 119.504 119.300 0.143 0.000 2.855 127 C HA 0.458 4.905 4.460 -0.021 0.000 0.279 127 C C -0.009 175.056 174.990 0.126 0.000 1.270 127 C CA -0.093 58.994 59.018 0.115 0.000 1.702 127 C CB -0.970 26.831 27.740 0.100 0.000 1.949 127 C HN 0.688 nan 8.230 nan 0.000 0.618 128 E N 0.430 120.746 120.200 0.193 0.000 2.722 128 E HA -0.269 4.069 4.350 -0.021 0.000 0.265 128 E C 0.112 176.816 176.600 0.172 0.000 1.081 128 E CA 0.802 57.312 56.400 0.183 0.000 0.781 128 E CB -1.117 28.592 29.700 0.014 0.000 1.372 128 E HN 0.865 nan 8.360 nan 0.000 0.423 129 K N 1.878 122.409 120.400 0.219 0.000 2.368 129 K HA 0.100 4.407 4.320 -0.021 0.000 0.282 129 K C -0.150 176.547 176.600 0.162 0.000 1.035 129 K CA 0.059 56.420 56.287 0.124 0.000 0.973 129 K CB 0.572 33.143 32.500 0.119 0.000 0.957 129 K HN -0.034 nan 8.250 nan 0.000 0.474 130 K N 3.322 123.732 120.400 0.017 0.000 2.298 130 K HA 0.141 4.448 4.320 -0.021 0.000 0.280 130 K C -1.006 175.514 176.600 -0.133 0.000 1.032 130 K CA -0.059 56.278 56.287 0.083 0.000 0.958 130 K CB 0.572 33.105 32.500 0.055 0.000 0.978 130 K HN 0.407 nan 8.250 nan 0.000 0.472 131 Y N -0.397 120.029 120.300 0.211 0.000 2.553 131 Y HA 0.174 4.711 4.550 -0.021 0.000 0.347 131 Y C 0.574 176.597 175.900 0.205 0.000 1.019 131 Y CA -0.924 57.277 58.100 0.167 0.000 1.032 131 Y CB 2.113 40.665 38.460 0.153 0.000 1.284 131 Y HN 0.632 nan 8.280 nan 0.000 0.466 132 T N -2.213 112.505 114.554 0.273 0.000 2.902 132 T HA 0.234 4.571 4.350 -0.021 0.000 0.280 132 T C 0.890 175.679 174.700 0.149 0.000 0.992 132 T CA -0.518 61.714 62.100 0.220 0.000 1.015 132 T CB 1.453 70.391 68.868 0.117 0.000 1.044 132 T HN 0.572 nan 8.240 nan 0.000 0.520 133 V N 0.858 120.878 119.914 0.176 0.000 2.490 133 V HA -0.105 4.003 4.120 -0.021 0.000 0.250 133 V C 2.282 178.238 176.094 -0.231 0.000 1.061 133 V CA 1.993 64.273 62.300 -0.032 0.000 1.064 133 V CB -0.923 31.058 31.823 0.262 0.000 0.670 133 V HN 0.964 nan 8.190 nan 0.000 0.461 134 E N -0.737 119.393 120.200 -0.115 0.000 2.216 134 E HA -0.147 4.190 4.350 -0.021 0.000 0.192 134 E C 1.791 178.301 176.600 -0.149 0.000 0.988 134 E CA 1.055 57.362 56.400 -0.156 0.000 0.834 134 E CB -0.092 29.561 29.700 -0.078 0.000 0.772 134 E HN 0.638 nan 8.360 nan 0.000 0.479 135 D N 0.519 120.869 120.400 -0.083 0.000 2.097 135 D HA -0.113 4.515 4.640 -0.021 0.000 0.197 135 D C 2.086 178.299 176.300 -0.144 0.000 0.984 135 D CA 0.802 54.781 54.000 -0.035 0.000 0.826 135 D CB -0.069 40.811 40.800 0.133 0.000 0.973 135 D HN 0.010 nan 8.370 nan 0.000 0.460 136 V N 1.362 121.117 119.914 -0.265 0.000 2.358 136 V HA -0.190 3.917 4.120 -0.021 0.000 0.246 136 V C 2.529 178.384 176.094 -0.398 0.000 1.047 136 V CA 0.962 63.028 62.300 -0.389 0.000 1.035 136 V CB -0.284 31.159 31.823 -0.633 0.000 0.658 136 V HN 0.186 nan 8.190 nan 0.000 0.452 137 I N -0.031 120.229 120.570 -0.515 0.000 2.286 137 I HA -0.263 3.894 4.170 -0.021 0.000 0.248 137 I C 2.550 178.492 176.117 -0.293 0.000 1.115 137 I CA 1.573 62.535 61.300 -0.564 0.000 1.392 137 I CB -0.307 37.305 38.000 -0.645 0.000 1.065 137 I HN 0.278 nan 8.210 nan 0.000 0.418 138 K N 1.800 122.065 120.400 -0.225 0.000 1.985 138 K HA -0.177 4.131 4.320 -0.021 0.000 0.210 138 K C 1.966 178.489 176.600 -0.127 0.000 1.047 138 K CA 1.719 57.921 56.287 -0.141 0.000 0.932 138 K CB -0.169 32.270 32.500 -0.101 0.000 0.716 138 K HN 0.078 nan 8.250 nan 0.000 0.439 139 K N 0.175 120.486 120.400 -0.148 0.000 2.152 139 K HA -0.104 4.203 4.320 -0.021 0.000 0.206 139 K C 1.836 178.353 176.600 -0.138 0.000 1.048 139 K CA 1.390 57.592 56.287 -0.142 0.000 0.933 139 K CB -0.183 32.205 32.500 -0.188 0.000 0.721 139 K HN 0.190 nan 8.250 nan 0.000 0.447 140 L N 0.889 122.019 121.223 -0.154 0.000 2.610 140 L HA -0.064 4.263 4.340 -0.021 0.000 0.232 140 L C 1.550 178.385 176.870 -0.057 0.000 1.149 140 L CA 0.551 55.328 54.840 -0.105 0.000 0.872 140 L CB -0.143 41.876 42.059 -0.066 0.000 0.992 140 L HN 0.195 nan 8.230 nan 0.000 0.447 141 E N -0.340 119.820 120.200 -0.067 0.000 2.371 141 E HA -0.043 4.295 4.350 -0.021 0.000 0.194 141 E C 0.858 177.437 176.600 -0.034 0.000 1.012 141 E CA 0.815 57.188 56.400 -0.044 0.000 0.860 141 E CB 0.244 29.913 29.700 -0.051 0.000 0.811 141 E HN 0.374 nan 8.360 nan 0.000 0.502 142 S N -0.009 115.665 115.700 -0.042 0.000 2.399 142 S HA 0.437 4.895 4.470 -0.021 0.000 0.198 142 S C -0.484 174.093 174.600 -0.038 0.000 1.294 142 S CA -0.620 57.560 58.200 -0.033 0.000 1.237 142 S CB 0.991 64.172 63.200 -0.032 0.000 1.286 142 S HN 0.008 nan 8.310 nan 0.000 0.404 143 S N 1.434 117.112 115.700 -0.037 0.000 2.785 143 S HA 0.166 4.624 4.470 -0.021 0.000 0.286 143 S C -0.987 173.591 174.600 -0.036 0.000 0.918 143 S CA -0.179 57.996 58.200 -0.041 0.000 0.866 143 S CB 0.269 63.431 63.200 -0.063 0.000 1.087 143 S HN 0.519 nan 8.310 nan 0.000 0.472 144 D N 1.659 122.047 120.400 -0.019 0.000 2.340 144 D HA 0.150 4.777 4.640 -0.021 0.000 0.220 144 D C 0.809 177.114 176.300 0.007 0.000 1.039 144 D CA 0.735 54.741 54.000 0.010 0.000 0.866 144 D CB 0.015 40.832 40.800 0.029 0.000 0.913 144 D HN 0.880 nan 8.370 nan 0.000 0.523 145 V N -3.218 116.657 119.914 -0.064 0.000 2.891 145 V HA 0.480 4.587 4.120 -0.021 0.000 0.304 145 V C -3.206 172.759 176.094 -0.215 0.000 1.171 145 V CA -2.058 60.162 62.300 -0.132 0.000 0.943 145 V CB 2.400 34.212 31.823 -0.019 0.000 1.037 145 V HN -0.227 nan 8.190 nan 0.000 0.427 146 P HA 0.431 nan 4.420 nan 0.000 0.276 146 P C -1.231 175.945 177.300 -0.207 0.000 1.253 146 P CA 0.025 62.935 63.100 -0.316 0.000 0.766 146 P CB 1.507 32.947 31.700 -0.434 0.000 0.845 147 L N 4.614 125.729 121.223 -0.181 0.000 2.334 147 L HA 0.340 4.667 4.340 -0.021 0.000 0.276 147 L C 0.638 177.417 176.870 -0.152 0.000 1.014 147 L CA -0.813 53.955 54.840 -0.121 0.000 0.815 147 L CB 1.268 43.288 42.059 -0.065 0.000 1.268 147 L HN 0.494 nan 8.230 nan 0.000 0.428 148 C N 1.884 121.137 119.300 -0.078 0.000 2.679 148 C HA 0.058 4.505 4.460 -0.021 0.000 0.417 148 C C 1.620 176.670 174.990 0.101 0.000 1.302 148 C CA -0.255 58.778 59.018 0.025 0.000 1.973 148 C CB -0.142 27.686 27.740 0.147 0.000 2.715 148 C HN 0.866 nan 8.230 nan 0.000 0.628 149 D N 1.517 122.058 120.400 0.234 0.000 2.289 149 D HA -0.022 4.605 4.640 -0.021 0.000 0.207 149 D C 1.337 177.709 176.300 0.120 0.000 0.966 149 D CA 1.109 55.207 54.000 0.164 0.000 0.868 149 D CB 0.041 40.960 40.800 0.199 0.000 0.943 149 D HN 0.666 nan 8.370 nan 0.000 0.514 150 D N -0.299 120.183 120.400 0.136 0.000 2.197 150 D HA -0.041 4.586 4.640 -0.021 0.000 0.212 150 D C 1.941 178.286 176.300 0.075 0.000 0.963 150 D CA 0.721 54.776 54.000 0.092 0.000 0.864 150 D CB 0.018 40.872 40.800 0.090 0.000 1.009 150 D HN 0.301 nan 8.370 nan 0.000 0.479 151 C N -0.613 118.738 119.300 0.085 0.000 3.243 151 C HA 0.432 4.879 4.460 -0.021 0.000 0.286 151 C C 0.821 175.844 174.990 0.054 0.000 1.373 151 C CA -0.513 58.544 59.018 0.064 0.000 1.749 151 C CB -1.075 26.706 27.740 0.068 0.000 2.313 151 C HN 0.282 nan 8.230 nan 0.000 0.644 152 N N 0.963 119.696 118.700 0.056 0.000 2.741 152 N HA -0.175 4.553 4.740 -0.021 0.000 0.251 152 N C -0.335 175.192 175.510 0.028 0.000 1.112 152 N CA 0.986 54.056 53.050 0.033 0.000 0.750 152 N CB -1.434 37.066 38.487 0.022 0.000 1.119 152 N HN 0.759 nan 8.380 nan 0.000 0.561 153 S N -0.136 115.594 115.700 0.049 0.000 2.616 153 S HA 0.453 4.910 4.470 -0.021 0.000 0.277 153 S C 0.107 174.739 174.600 0.053 0.000 1.234 153 S CA -0.767 57.466 58.200 0.055 0.000 1.028 153 S CB 1.382 64.630 63.200 0.082 0.000 0.988 153 S HN 0.408 nan 8.310 nan 0.000 0.522 154 L N 2.770 124.031 121.223 0.063 0.000 2.578 154 L HA 0.153 4.480 4.340 -0.021 0.000 0.279 154 L C -0.760 176.186 176.870 0.126 0.000 1.227 154 L CA 0.949 55.838 54.840 0.083 0.000 0.900 154 L CB -0.268 41.852 42.059 0.103 0.000 1.144 154 L HN 0.509 nan 8.230 nan 0.000 0.496 155 I N 6.128 126.760 120.570 0.103 0.000 2.315 155 I HA 0.355 4.513 4.170 -0.021 0.000 0.291 155 I C 0.162 176.486 176.117 0.344 0.000 1.006 155 I CA -0.590 60.779 61.300 0.116 0.000 1.265 155 I CB 0.682 38.618 38.000 -0.108 0.000 1.387 155 I HN 0.718 nan 8.210 nan 0.000 0.475 156 R N 7.763 128.363 120.500 0.167 0.000 2.787 156 R HA 0.697 5.025 4.340 -0.021 0.000 0.271 156 R C -2.902 173.254 176.300 -0.239 0.000 0.993 156 R CA -1.972 54.148 56.100 0.034 0.000 0.993 156 R CB 1.062 31.166 30.300 -0.326 0.000 1.155 156 R HN 0.194 nan 8.270 nan 0.000 0.486 157 P HA 0.031 nan 4.420 nan 0.000 0.277 157 P C -1.003 175.980 177.300 -0.527 0.000 1.240 157 P CA -0.461 62.135 63.100 -0.841 0.000 0.798 157 P CB 0.720 32.093 31.700 -0.545 0.000 0.979 158 N N 2.008 120.483 118.700 -0.376 0.000 3.298 158 N HA 0.228 4.956 4.740 -0.021 0.000 0.292 158 N C -0.578 174.896 175.510 -0.060 0.000 1.271 158 N CA -0.419 52.635 53.050 0.008 0.000 1.184 158 N CB -1.322 37.277 38.487 0.187 0.000 1.452 158 N HN 0.347 nan 8.380 nan 0.000 0.534 159 I N -1.168 119.324 120.570 -0.131 0.000 2.828 159 I HA 0.528 4.685 4.170 -0.021 0.000 0.302 159 I C -1.092 174.914 176.117 -0.185 0.000 1.101 159 I CA -0.984 60.204 61.300 -0.188 0.000 1.031 159 I CB 1.900 39.721 38.000 -0.297 0.000 1.231 159 I HN -0.172 nan 8.210 nan 0.000 0.427 160 V N 6.429 126.222 119.914 -0.201 0.000 2.389 160 V HA 0.310 4.417 4.120 -0.021 0.000 0.264 160 V C -0.066 175.826 176.094 -0.337 0.000 1.049 160 V CA 0.083 62.284 62.300 -0.165 0.000 0.932 160 V CB -0.341 31.402 31.823 -0.133 0.000 1.011 160 V HN 0.546 nan 8.190 nan 0.000 0.475 161 F N 3.697 123.510 119.950 -0.227 0.000 2.370 161 F HA 0.485 5.000 4.527 -0.020 0.000 0.324 161 F C 0.522 176.202 175.800 -0.199 0.000 1.116 161 F CA -0.495 57.402 58.000 -0.173 0.000 1.123 161 F CB 0.637 39.585 39.000 -0.086 0.000 1.238 161 F HN 0.306 nan 8.300 nan 0.000 0.536 162 F N 1.279 121.305 119.950 0.126 0.000 2.578 162 F HA 0.330 4.844 4.527 -0.021 0.000 0.376 162 F C 1.171 177.027 175.800 0.094 0.000 1.085 162 F CA 1.008 59.035 58.000 0.044 0.000 1.260 162 F CB -0.083 38.934 39.000 0.029 0.000 1.095 162 F HN 0.658 nan 8.300 nan 0.000 0.573 163 G N 1.691 110.624 108.800 0.222 0.000 2.179 163 G HA2 -0.200 3.747 3.960 -0.021 0.000 0.220 163 G HA3 -0.200 3.747 3.960 -0.021 0.000 0.220 163 G C -0.062 174.913 174.900 0.126 0.000 0.990 163 G CA -0.402 44.797 45.100 0.166 0.000 0.646 163 G HN 0.557 nan 8.290 nan 0.000 0.517 164 E N -0.027 120.235 120.200 0.104 0.000 2.249 164 E HA 0.480 4.817 4.350 -0.021 0.000 0.263 164 E C -0.609 176.027 176.600 0.060 0.000 0.950 164 E CA -1.039 55.414 56.400 0.090 0.000 0.827 164 E CB 0.750 30.512 29.700 0.103 0.000 1.220 164 E HN 0.136 nan 8.360 nan 0.000 0.411 165 N N 1.035 119.773 118.700 0.063 0.000 2.488 165 N HA 0.166 4.893 4.740 -0.021 0.000 0.274 165 N C -0.802 174.734 175.510 0.044 0.000 1.111 165 N CA -0.249 52.832 53.050 0.051 0.000 0.974 165 N CB 0.386 38.902 38.487 0.049 0.000 1.089 165 N HN 0.215 nan 8.380 nan 0.000 0.465 166 L N 3.725 124.973 121.223 0.043 0.000 2.464 166 L HA 0.284 4.611 4.340 -0.021 0.000 0.264 166 L C -1.559 175.330 176.870 0.031 0.000 1.199 166 L CA -1.206 53.662 54.840 0.046 0.000 0.818 166 L CB -0.284 41.810 42.059 0.059 0.000 1.102 166 L HN 0.513 nan 8.230 nan 0.000 0.473 167 P HA -0.020 nan 4.420 nan 0.000 0.268 167 P C -0.340 176.963 177.300 0.006 0.000 1.205 167 P CA -0.299 62.808 63.100 0.012 0.000 0.771 167 P CB 0.909 32.612 31.700 0.004 0.000 0.858 168 Q N 1.818 121.621 119.800 0.005 0.000 2.020 168 Q HA -0.100 4.227 4.340 -0.021 0.000 0.198 168 Q C 1.493 177.490 176.000 -0.005 0.000 0.974 168 Q CA 1.709 57.513 55.803 0.002 0.000 0.829 168 Q CB -0.556 28.184 28.738 0.004 0.000 0.894 168 Q HN 0.478 nan 8.270 nan 0.000 0.433 169 D N 0.392 120.788 120.400 -0.007 0.000 2.133 169 D HA -0.169 4.458 4.640 -0.021 0.000 0.195 169 D C 1.621 177.912 176.300 -0.016 0.000 0.997 169 D CA 1.546 55.540 54.000 -0.011 0.000 0.840 169 D CB -0.073 40.721 40.800 -0.011 0.000 0.947 169 D HN 0.261 nan 8.370 nan 0.000 0.452 170 A N 0.815 123.624 122.820 -0.018 0.000 1.898 170 A HA -0.107 4.200 4.320 -0.021 0.000 0.216 170 A C 2.188 179.751 177.584 -0.034 0.000 1.181 170 A CA 0.843 52.863 52.037 -0.028 0.000 0.620 170 A CB -0.676 18.305 19.000 -0.032 0.000 0.819 170 A HN 0.217 nan 8.150 nan 0.000 0.442 171 L N -0.151 121.056 121.223 -0.027 0.000 2.083 171 L HA -0.078 4.249 4.340 -0.021 0.000 0.209 171 L C 2.391 179.247 176.870 -0.023 0.000 1.083 171 L CA 2.326 57.150 54.840 -0.027 0.000 0.752 171 L CB -0.591 41.462 42.059 -0.009 0.000 0.899 171 L HN 0.455 nan 8.230 nan 0.000 0.433 172 R N -0.551 119.939 120.500 -0.017 0.000 2.075 172 R HA -0.192 4.135 4.340 -0.021 0.000 0.232 172 R C 2.352 178.640 176.300 -0.020 0.000 1.126 172 R CA 1.695 57.787 56.100 -0.014 0.000 0.963 172 R CB -0.259 30.036 30.300 -0.009 0.000 0.858 172 R HN 0.566 nan 8.270 nan 0.000 0.435 173 E N -0.470 119.716 120.200 -0.024 0.000 2.106 173 E HA -0.163 4.175 4.350 -0.021 0.000 0.192 173 E C 1.689 178.268 176.600 -0.035 0.000 0.984 173 E CA 1.000 57.384 56.400 -0.027 0.000 0.806 173 E CB -0.028 29.656 29.700 -0.028 0.000 0.750 173 E HN 0.483 nan 8.360 nan 0.000 0.458 174 A N 0.876 123.670 122.820 -0.043 0.000 1.898 174 A HA -0.138 4.169 4.320 -0.021 0.000 0.216 174 A C 2.107 179.661 177.584 -0.049 0.000 1.181 174 A CA 1.080 53.084 52.037 -0.055 0.000 0.620 174 A CB -0.495 18.462 19.000 -0.071 0.000 0.819 174 A HN 0.287 nan 8.150 nan 0.000 0.442 175 I N -0.351 120.196 120.570 -0.039 0.000 2.252 175 I HA -0.170 3.987 4.170 -0.021 0.000 0.245 175 I C 2.708 178.809 176.117 -0.027 0.000 1.102 175 I CA 1.014 62.295 61.300 -0.032 0.000 1.385 175 I CB -0.592 37.396 38.000 -0.020 0.000 1.064 175 I HN 0.397 nan 8.210 nan 0.000 0.414 176 G N 1.072 109.858 108.800 -0.024 0.000 2.459 176 G HA2 -0.228 3.720 3.960 -0.021 0.000 0.217 176 G HA3 -0.228 3.720 3.960 -0.021 0.000 0.217 176 G C 1.713 176.598 174.900 -0.024 0.000 1.183 176 G CA 0.629 45.716 45.100 -0.021 0.000 0.776 176 G HN 0.257 nan 8.290 nan 0.000 0.552 177 L N 0.744 121.949 121.223 -0.029 0.000 2.083 177 L HA -0.088 4.239 4.340 -0.021 0.000 0.209 177 L C 3.216 180.066 176.870 -0.033 0.000 1.083 177 L CA 1.267 56.088 54.840 -0.031 0.000 0.752 177 L CB -0.234 41.803 42.059 -0.037 0.000 0.899 177 L HN 0.195 nan 8.230 nan 0.000 0.433 178 S N -0.567 115.110 115.700 -0.040 0.000 2.402 178 S HA -0.154 4.303 4.470 -0.021 0.000 0.229 178 S C 2.122 176.703 174.600 -0.033 0.000 1.021 178 S CA 1.411 59.585 58.200 -0.043 0.000 0.974 178 S CB -0.216 62.950 63.200 -0.057 0.000 0.800 178 S HN 0.625 nan 8.310 nan 0.000 0.484 179 S N 1.837 117.521 115.700 -0.026 0.000 2.436 179 S HA 0.070 4.527 4.470 -0.021 0.000 0.228 179 S C 1.690 176.281 174.600 -0.015 0.000 1.014 179 S CA 0.195 58.384 58.200 -0.018 0.000 0.950 179 S CB -0.220 62.971 63.200 -0.014 0.000 0.784 179 S HN 0.418 nan 8.310 nan 0.000 0.504 180 R N 1.517 122.006 120.500 -0.017 0.000 2.161 180 R HA 0.351 4.679 4.340 -0.021 0.000 0.213 180 R C 0.994 177.285 176.300 -0.015 0.000 1.055 180 R CA 0.563 56.654 56.100 -0.015 0.000 0.996 180 R CB -0.395 29.896 30.300 -0.015 0.000 0.901 180 R HN 0.476 nan 8.270 nan 0.000 0.456 181 A N 1.407 124.216 122.820 -0.018 0.000 2.511 181 A HA 0.071 4.378 4.320 -0.021 0.000 0.242 181 A C 1.078 178.655 177.584 -0.012 0.000 1.069 181 A CA 0.086 52.113 52.037 -0.016 0.000 0.763 181 A CB 0.378 19.366 19.000 -0.020 0.000 1.001 181 A HN 0.356 nan 8.150 nan 0.000 0.498 182 S N 1.077 116.771 115.700 -0.010 0.000 2.535 182 S HA 0.358 4.815 4.470 -0.021 0.000 0.214 182 S C 0.000 174.599 174.600 -0.002 0.000 0.980 182 S CA 0.240 58.436 58.200 -0.006 0.000 0.907 182 S CB -0.278 62.917 63.200 -0.008 0.000 0.790 182 S HN 1.081 nan 8.310 nan 0.000 0.510 183 L N 1.243 122.466 121.223 -0.001 0.000 2.543 183 L HA 0.750 5.077 4.340 -0.021 0.000 0.265 183 L C -1.500 175.378 176.870 0.013 0.000 0.945 183 L CA -0.764 54.083 54.840 0.011 0.000 0.869 183 L CB 2.180 44.245 42.059 0.010 0.000 1.294 183 L HN 0.262 nan 8.230 nan 0.000 0.405 184 M N 6.421 126.031 119.600 0.018 0.000 2.243 184 M HA 0.696 5.164 4.480 -0.021 0.000 0.324 184 M C -1.871 174.445 176.300 0.027 0.000 1.031 184 M CA -0.082 55.220 55.300 0.003 0.000 0.949 184 M CB 1.369 33.953 32.600 -0.027 0.000 1.615 184 M HN 0.454 nan 8.290 nan 0.000 0.430 185 I N 5.815 126.401 120.570 0.026 0.000 2.411 185 I HA 0.416 4.574 4.170 -0.021 0.000 0.284 185 I C -0.986 175.112 176.117 -0.031 0.000 1.012 185 I CA -1.036 60.284 61.300 0.033 0.000 1.119 185 I CB 1.575 39.640 38.000 0.108 0.000 1.261 185 I HN 0.392 nan 8.210 nan 0.000 0.448 186 V N 7.602 127.480 119.914 -0.060 0.000 2.432 186 V HA 0.387 4.494 4.120 -0.021 0.000 0.275 186 V C 0.035 176.062 176.094 -0.111 0.000 1.043 186 V CA -0.342 61.910 62.300 -0.078 0.000 0.925 186 V CB 1.496 33.274 31.823 -0.075 0.000 0.985 186 V HN 0.485 nan 8.190 nan 0.000 0.466 187 L N 4.342 125.510 121.223 -0.092 0.000 2.372 187 L HA 0.643 4.970 4.340 -0.021 0.000 0.273 187 L C 0.921 177.753 176.870 -0.064 0.000 0.989 187 L CA -0.360 54.413 54.840 -0.112 0.000 0.841 187 L CB 1.561 43.567 42.059 -0.089 0.000 1.225 187 L HN 0.894 nan 8.230 nan 0.000 0.414 188 G N 1.857 110.617 108.800 -0.067 0.000 2.221 188 G HA2 -0.263 3.684 3.960 -0.021 0.000 0.265 188 G HA3 -0.263 3.684 3.960 -0.021 0.000 0.265 188 G C 0.030 174.933 174.900 0.005 0.000 1.041 188 G CA 0.594 45.678 45.100 -0.027 0.000 0.807 188 G HN 0.580 nan 8.290 nan 0.000 0.502 189 S N -0.637 115.062 115.700 -0.002 0.000 2.519 189 S HA 0.661 5.119 4.470 -0.021 0.000 0.309 189 S C 1.390 176.007 174.600 0.029 0.000 1.100 189 S CA 0.609 58.819 58.200 0.016 0.000 1.059 189 S CB 1.368 64.559 63.200 -0.014 0.000 1.008 189 S HN 1.283 nan 8.310 nan 0.000 0.478 190 S N 4.500 120.231 115.700 0.053 0.000 2.561 190 S HA 0.131 4.588 4.470 -0.021 0.000 0.225 190 S C 0.784 175.435 174.600 0.086 0.000 0.977 190 S CA 0.063 58.302 58.200 0.065 0.000 0.926 190 S CB -1.006 62.238 63.200 0.073 0.000 0.769 190 S HN 1.001 nan 8.310 nan 0.000 0.533 191 L N 0.295 121.557 121.223 0.065 0.000 3.632 191 L HA -0.148 4.180 4.340 -0.021 0.000 0.510 191 L C 0.705 177.634 176.870 0.100 0.000 1.299 191 L CA 0.251 55.132 54.840 0.067 0.000 0.829 191 L CB -1.758 40.418 42.059 0.195 0.000 1.559 191 L HN 0.471 nan 8.230 nan 0.000 0.857 192 V N -3.883 116.063 119.914 0.054 0.000 3.451 192 V HA 0.320 4.428 4.120 -0.021 0.000 0.288 192 V C 0.738 176.933 176.094 0.168 0.000 1.502 192 V CA -0.020 62.368 62.300 0.147 0.000 1.026 192 V CB 1.208 33.116 31.823 0.143 0.000 0.840 192 V HN 0.109 nan 8.190 nan 0.000 0.437 193 V N 1.654 121.578 119.914 0.015 0.000 2.481 193 V HA 0.566 4.674 4.120 -0.021 0.000 0.286 193 V C -0.518 175.511 176.094 -0.107 0.000 1.042 193 V CA -0.354 62.011 62.300 0.109 0.000 0.928 193 V CB 0.998 32.886 31.823 0.108 0.000 0.986 193 V HN 0.404 nan 8.190 nan 0.000 0.462 194 Y N 4.483 124.855 120.300 0.120 0.000 2.549 194 Y HA 0.498 5.036 4.550 -0.019 0.000 0.339 194 Y C -1.171 174.781 175.900 0.087 0.000 1.053 194 Y CA -2.051 56.107 58.100 0.096 0.000 1.105 194 Y CB 1.274 39.787 38.460 0.089 0.000 1.258 194 Y HN 0.437 nan 8.280 nan 0.000 0.478 195 P HA 0.099 nan 4.420 nan 0.000 0.253 195 P C 0.652 177.947 177.300 -0.008 0.000 1.260 195 P CA 0.709 63.913 63.100 0.175 0.000 0.800 195 P CB 0.107 31.886 31.700 0.132 0.000 1.162 196 A N 1.569 124.348 122.820 -0.069 0.000 1.908 196 A HA -0.083 4.224 4.320 -0.021 0.000 0.218 196 A C 2.433 179.858 177.584 -0.264 0.000 1.181 196 A CA 1.873 53.816 52.037 -0.156 0.000 0.627 196 A CB -1.354 17.553 19.000 -0.155 0.000 0.818 196 A HN 0.264 nan 8.150 nan 0.000 0.445 197 A N -0.358 122.193 122.820 -0.449 0.000 2.032 197 A HA -0.197 4.111 4.320 -0.021 0.000 0.221 197 A C 1.815 179.088 177.584 -0.518 0.000 1.165 197 A CA 1.707 53.416 52.037 -0.545 0.000 0.645 197 A CB -0.481 17.986 19.000 -0.887 0.000 0.807 197 A HN 0.681 nan 8.150 nan 0.000 0.453 198 E N -0.440 119.582 120.200 -0.296 0.000 2.435 198 E HA 0.048 4.385 4.350 -0.021 0.000 0.195 198 E C 1.611 178.090 176.600 -0.202 0.000 1.029 198 E CA 0.057 56.361 56.400 -0.160 0.000 0.865 198 E CB -0.151 29.592 29.700 0.072 0.000 0.833 198 E HN 0.661 nan 8.360 nan 0.000 0.510 199 L N 0.859 121.956 121.223 -0.211 0.000 2.042 199 L HA -0.155 4.173 4.340 -0.021 0.000 0.210 199 L C -0.666 176.088 176.870 -0.193 0.000 1.076 199 L CA 1.352 56.092 54.840 -0.167 0.000 0.749 199 L CB -1.385 40.583 42.059 -0.152 0.000 0.893 199 L HN 0.113 nan 8.230 nan 0.000 0.432 200 P HA -0.163 nan 4.420 nan 0.000 0.219 200 P C 1.735 178.898 177.300 -0.228 0.000 1.150 200 P CA 0.929 63.863 63.100 -0.276 0.000 0.814 200 P CB 0.107 31.561 31.700 -0.410 0.000 0.787 201 L N -0.748 120.301 121.223 -0.289 0.000 2.056 201 L HA -0.098 4.229 4.340 -0.021 0.000 0.207 201 L C 2.145 178.987 176.870 -0.047 0.000 1.078 201 L CA 1.674 56.447 54.840 -0.112 0.000 0.749 201 L CB -1.105 40.929 42.059 -0.041 0.000 0.901 201 L HN -0.132 nan 8.230 nan 0.000 0.433 202 I N -1.143 119.389 120.570 -0.063 0.000 2.226 202 I HA -0.326 3.831 4.170 -0.021 0.000 0.245 202 I C 2.192 178.291 176.117 -0.030 0.000 1.100 202 I CA 1.736 63.016 61.300 -0.034 0.000 1.374 202 I CB -0.585 37.392 38.000 -0.039 0.000 1.057 202 I HN 0.274 nan 8.210 nan 0.000 0.413 203 T N 0.322 114.849 114.554 -0.046 0.000 2.708 203 T HA -0.135 4.203 4.350 -0.021 0.000 0.266 203 T C 1.984 176.674 174.700 -0.016 0.000 1.037 203 T CA 1.360 63.441 62.100 -0.032 0.000 1.146 203 T CB -0.273 68.571 68.868 -0.040 0.000 0.865 203 T HN 0.104 nan 8.240 nan 0.000 0.435 204 V N 1.554 121.460 119.914 -0.014 0.000 2.358 204 V HA -0.114 3.994 4.120 -0.021 0.000 0.246 204 V C 2.666 178.767 176.094 0.012 0.000 1.047 204 V CA 1.405 63.709 62.300 0.006 0.000 1.035 204 V CB -0.478 31.357 31.823 0.019 0.000 0.658 204 V HN 0.315 nan 8.190 nan 0.000 0.452 205 R N 0.161 120.668 120.500 0.012 0.000 2.189 205 R HA -0.007 4.320 4.340 -0.021 0.000 0.223 205 R C 2.113 178.419 176.300 0.010 0.000 1.092 205 R CA 1.097 57.207 56.100 0.017 0.000 0.989 205 R CB -0.522 29.790 30.300 0.021 0.000 0.876 205 R HN 0.488 nan 8.270 nan 0.000 0.457 206 S N -0.989 114.713 115.700 0.003 0.000 2.575 206 S HA 0.193 4.650 4.470 -0.021 0.000 0.215 206 S C 1.256 175.857 174.600 0.001 0.000 0.966 206 S CA 0.602 58.802 58.200 0.001 0.000 0.911 206 S CB 0.921 64.118 63.200 -0.005 0.000 0.780 206 S HN 0.609 nan 8.310 nan 0.000 0.514 207 G N 0.981 109.783 108.800 0.004 0.000 2.278 207 G HA2 -0.140 3.807 3.960 -0.021 0.000 0.210 207 G HA3 -0.140 3.807 3.960 -0.021 0.000 0.210 207 G C 0.372 175.275 174.900 0.005 0.000 1.000 207 G CA -0.397 44.706 45.100 0.005 0.000 0.635 207 G HN 0.775 nan 8.290 nan 0.000 0.495 208 G N 0.230 109.031 108.800 0.002 0.000 2.606 208 G HA2 0.524 4.471 3.960 -0.021 0.000 0.252 208 G HA3 0.524 4.471 3.960 -0.021 0.000 0.252 208 G C 0.034 174.940 174.900 0.009 0.000 1.206 208 G CA 0.018 45.119 45.100 0.003 0.000 0.861 208 G HN 0.457 nan 8.290 nan 0.000 0.561 209 K N -1.024 119.385 120.400 0.016 0.000 2.106 209 K HA 0.579 4.886 4.320 -0.021 0.000 0.246 209 K C -1.045 175.575 176.600 0.033 0.000 0.987 209 K CA -0.657 55.647 56.287 0.028 0.000 0.904 209 K CB 1.749 34.271 32.500 0.037 0.000 1.071 209 K HN 0.242 nan 8.250 nan 0.000 0.453 210 L N 1.154 122.403 121.223 0.044 0.000 2.385 210 L HA 0.435 4.762 4.340 -0.021 0.000 0.273 210 L C -1.626 175.289 176.870 0.075 0.000 0.990 210 L CA -0.614 54.253 54.840 0.045 0.000 0.821 210 L CB 2.023 44.096 42.059 0.023 0.000 1.279 210 L HN 0.303 nan 8.230 nan 0.000 0.412 211 V N 6.371 126.339 119.914 0.091 0.000 2.487 211 V HA 0.527 4.635 4.120 -0.021 0.000 0.298 211 V C -0.161 175.950 176.094 0.028 0.000 1.028 211 V CA -0.402 61.971 62.300 0.121 0.000 0.860 211 V CB 1.746 33.720 31.823 0.252 0.000 0.991 211 V HN 0.614 nan 8.190 nan 0.000 0.427 212 I N 4.981 125.557 120.570 0.010 0.000 2.378 212 I HA 0.488 4.646 4.170 -0.021 0.000 0.291 212 I C -0.732 175.323 176.117 -0.104 0.000 0.992 212 I CA -0.804 60.469 61.300 -0.045 0.000 1.154 212 I CB 2.082 40.078 38.000 -0.007 0.000 1.315 212 I HN 0.256 nan 8.210 nan 0.000 0.448 213 V N 6.761 126.541 119.914 -0.223 0.000 2.326 213 V HA 0.456 4.563 4.120 -0.021 0.000 0.281 213 V C -0.268 175.716 176.094 -0.182 0.000 1.015 213 V CA -0.455 61.642 62.300 -0.338 0.000 0.823 213 V CB 1.090 32.450 31.823 -0.771 0.000 1.009 213 V HN 0.800 nan 8.190 nan 0.000 0.436 214 N N 4.054 122.697 118.700 -0.094 0.000 2.516 214 N HA 0.282 5.009 4.740 -0.021 0.000 0.268 214 N C -1.400 174.099 175.510 -0.017 0.000 1.096 214 N CA -0.674 52.348 53.050 -0.047 0.000 0.954 214 N CB 2.447 40.918 38.487 -0.027 0.000 1.676 214 N HN 0.524 nan 8.380 nan 0.000 0.490 215 L N 3.449 124.668 121.223 -0.007 0.000 2.404 215 L HA 0.392 4.719 4.340 -0.021 0.000 0.277 215 L C 0.774 177.649 176.870 0.009 0.000 1.184 215 L CA 0.290 55.133 54.840 0.005 0.000 1.013 215 L CB -0.355 41.709 42.059 0.008 0.000 1.318 215 L HN 0.839 nan 8.230 nan 0.000 0.435 216 G N 2.374 111.178 108.800 0.008 0.000 2.351 216 G HA2 -0.041 3.906 3.960 -0.021 0.000 0.353 216 G HA3 -0.041 3.906 3.960 -0.021 0.000 0.353 216 G C -1.248 173.659 174.900 0.010 0.000 1.358 216 G CA -0.951 44.156 45.100 0.010 0.000 0.995 216 G HN 0.313 nan 8.290 nan 0.000 0.611 217 E N -0.228 119.978 120.200 0.010 0.000 2.349 217 E HA 0.554 4.892 4.350 -0.021 0.000 0.265 217 E C 0.232 176.844 176.600 0.020 0.000 1.064 217 E CA 0.179 56.584 56.400 0.009 0.000 0.886 217 E CB 1.482 31.182 29.700 -0.000 0.000 1.036 217 E HN 0.781 nan 8.360 nan 0.000 0.413 218 T N -1.462 113.108 114.554 0.026 0.000 2.909 218 T HA 0.305 4.642 4.350 -0.021 0.000 0.299 218 T C -2.462 172.238 174.700 -0.001 0.000 1.073 218 T CA -2.159 59.974 62.100 0.055 0.000 0.999 218 T CB 1.791 70.731 68.868 0.120 0.000 1.098 218 T HN 0.004 nan 8.240 nan 0.000 0.477 219 P HA 0.117 nan 4.420 nan 0.000 0.228 219 P C 0.138 177.110 177.300 -0.548 0.000 1.151 219 P CA 0.673 63.567 63.100 -0.343 0.000 0.770 219 P CB -0.182 31.231 31.700 -0.478 0.000 0.786 220 F N -1.972 117.985 119.950 0.011 0.000 2.654 220 F HA 0.153 4.668 4.527 -0.020 0.000 0.303 220 F C 1.437 177.236 175.800 -0.001 0.000 1.099 220 F CA -0.139 57.865 58.000 0.007 0.000 1.270 220 F CB -0.336 38.664 39.000 0.001 0.000 1.024 220 F HN -0.208 nan 8.300 nan 0.000 0.548 221 D N 0.849 121.303 120.400 0.091 0.000 2.221 221 D HA -0.179 4.448 4.640 -0.021 0.000 0.204 221 D C 1.957 178.281 176.300 0.040 0.000 0.982 221 D CA 1.557 55.588 54.000 0.053 0.000 0.857 221 D CB -0.184 40.625 40.800 0.015 0.000 0.934 221 D HN 0.410 nan 8.370 nan 0.000 0.475 222 D N 0.667 121.087 120.400 0.033 0.000 2.234 222 D HA -0.117 4.510 4.640 -0.021 0.000 0.205 222 D C 2.002 178.330 176.300 0.047 0.000 0.962 222 D CA 0.372 54.387 54.000 0.025 0.000 0.855 222 D CB -0.550 40.252 40.800 0.003 0.000 0.951 222 D HN 0.440 nan 8.370 nan 0.000 0.500 223 I N -2.515 118.107 120.570 0.087 0.000 3.883 223 I HA 0.406 4.563 4.170 -0.021 0.000 0.326 223 I C 0.811 176.973 176.117 0.075 0.000 1.283 223 I CA -0.640 60.714 61.300 0.090 0.000 1.161 223 I CB 0.044 38.126 38.000 0.137 0.000 1.012 223 I HN -0.115 nan 8.210 nan 0.000 0.421 224 A N 1.225 124.087 122.820 0.071 0.000 2.401 224 A HA 0.377 4.684 4.320 -0.021 0.000 0.259 224 A C 1.185 178.792 177.584 0.039 0.000 1.103 224 A CA -0.033 52.037 52.037 0.054 0.000 0.789 224 A CB 0.311 19.339 19.000 0.047 0.000 1.035 224 A HN 0.326 nan 8.150 nan 0.000 0.491 225 T N 1.978 116.560 114.554 0.047 0.000 2.896 225 T HA 0.142 4.479 4.350 -0.021 0.000 0.263 225 T C 0.417 175.140 174.700 0.039 0.000 1.050 225 T CA 1.129 63.257 62.100 0.046 0.000 1.140 225 T CB -0.312 68.594 68.868 0.063 0.000 0.877 225 T HN 0.471 nan 8.240 nan 0.000 0.457 226 L N 0.917 122.170 121.223 0.051 0.000 2.455 226 L HA 0.615 4.942 4.340 -0.021 0.000 0.264 226 L C -1.012 175.834 176.870 -0.040 0.000 0.968 226 L CA -1.210 53.630 54.840 -0.000 0.000 0.827 226 L CB 2.387 44.528 42.059 0.136 0.000 1.317 226 L HN -0.183 nan 8.230 nan 0.000 0.407 227 K N 2.116 122.403 120.400 -0.187 0.000 2.426 227 K HA 0.469 4.777 4.320 -0.021 0.000 0.254 227 K C -1.864 174.548 176.600 -0.313 0.000 0.936 227 K CA -0.301 55.898 56.287 -0.146 0.000 0.801 227 K CB 0.937 33.387 32.500 -0.084 0.000 1.139 227 K HN 0.301 nan 8.250 nan 0.000 0.424 228 Y N 3.248 123.481 120.300 -0.110 0.000 2.587 228 Y HA 0.312 4.860 4.550 -0.003 0.000 0.328 228 Y C 0.287 176.131 175.900 -0.093 0.000 0.980 228 Y CA -0.733 57.309 58.100 -0.097 0.000 1.272 228 Y CB 1.164 39.514 38.460 -0.183 0.000 1.094 228 Y HN 0.549 nan 8.280 nan 0.000 0.503 229 N N 6.845 125.566 118.700 0.034 0.000 2.605 229 N HA 0.217 4.944 4.740 -0.021 0.000 0.258 229 N C -0.846 174.691 175.510 0.046 0.000 1.156 229 N CA 0.258 53.321 53.050 0.022 0.000 1.008 229 N CB 0.007 38.495 38.487 0.002 0.000 1.354 229 N HN 0.846 nan 8.380 nan 0.000 0.509 230 M N -0.466 119.164 119.600 0.051 0.000 2.949 230 M HA 0.333 4.801 4.480 -0.021 0.000 0.270 230 M C -1.474 174.848 176.300 0.037 0.000 1.221 230 M CA -0.981 54.355 55.300 0.060 0.000 0.818 230 M CB 1.102 33.770 32.600 0.113 0.000 1.635 230 M HN -0.058 nan 8.290 nan 0.000 0.492 231 D N 1.176 121.599 120.400 0.039 0.000 2.458 231 D HA 0.251 4.879 4.640 -0.021 0.000 0.243 231 D C 1.342 177.665 176.300 0.038 0.000 1.146 231 D CA 0.271 54.285 54.000 0.024 0.000 0.877 231 D CB 1.464 42.278 40.800 0.023 0.000 1.176 231 D HN 0.611 nan 8.370 nan 0.000 0.461 232 V N 2.095 122.012 119.914 0.005 0.000 2.490 232 V HA -0.182 3.926 4.120 -0.021 0.000 0.250 232 V C 1.825 177.957 176.094 0.063 0.000 1.061 232 V CA 1.333 63.642 62.300 0.015 0.000 1.064 232 V CB -0.736 31.056 31.823 -0.053 0.000 0.670 232 V HN 0.544 nan 8.190 nan 0.000 0.461 233 V N 0.848 120.773 119.914 0.017 0.000 2.427 233 V HA -0.181 3.926 4.120 -0.021 0.000 0.248 233 V C 2.762 178.864 176.094 0.013 0.000 1.051 233 V CA 2.317 64.620 62.300 0.006 0.000 1.048 233 V CB -0.671 31.149 31.823 -0.005 0.000 0.666 233 V HN 0.702 nan 8.190 nan 0.000 0.456 234 E N 0.193 120.411 120.200 0.029 0.000 2.150 234 E HA -0.213 4.124 4.350 -0.021 0.000 0.193 234 E C 1.873 178.479 176.600 0.010 0.000 0.985 234 E CA 1.320 57.731 56.400 0.019 0.000 0.814 234 E CB -0.419 29.302 29.700 0.034 0.000 0.752 234 E HN 0.536 nan 8.360 nan 0.000 0.466 235 F N 0.665 120.551 119.950 -0.106 0.000 2.113 235 F HA -0.036 4.492 4.527 0.002 0.000 0.297 235 F C 2.057 177.749 175.800 -0.181 0.000 1.103 235 F CA 1.755 59.642 58.000 -0.188 0.000 1.248 235 F CB -0.781 38.063 39.000 -0.260 0.000 0.999 235 F HN 0.101 nan 8.300 nan 0.000 0.475 236 A N 0.911 123.673 122.820 -0.096 0.000 1.883 236 A HA -0.249 4.058 4.320 -0.021 0.000 0.217 236 A C 2.434 179.908 177.584 -0.182 0.000 1.186 236 A CA 1.936 53.884 52.037 -0.148 0.000 0.624 236 A CB -1.021 17.969 19.000 -0.016 0.000 0.822 236 A HN 0.502 nan 8.150 nan 0.000 0.444 237 R N -1.003 119.425 120.500 -0.120 0.000 2.083 237 R HA -0.159 4.169 4.340 -0.021 0.000 0.237 237 R C 2.334 178.552 176.300 -0.136 0.000 1.137 237 R CA 1.444 57.486 56.100 -0.096 0.000 0.951 237 R CB -0.222 30.045 30.300 -0.056 0.000 0.851 237 R HN 0.336 nan 8.270 nan 0.000 0.434 238 R N 0.115 120.499 120.500 -0.194 0.000 2.096 238 R HA -0.071 4.256 4.340 -0.021 0.000 0.235 238 R C 2.243 178.390 176.300 -0.256 0.000 1.127 238 R CA 1.069 57.045 56.100 -0.206 0.000 0.968 238 R CB -0.700 29.469 30.300 -0.217 0.000 0.861 238 R HN 0.197 nan 8.270 nan 0.000 0.440 239 V N 1.235 120.902 119.914 -0.413 0.000 2.427 239 V HA -0.222 3.885 4.120 -0.021 0.000 0.248 239 V C 2.367 178.375 176.094 -0.144 0.000 1.051 239 V CA 1.581 63.689 62.300 -0.320 0.000 1.048 239 V CB -0.360 31.216 31.823 -0.411 0.000 0.666 239 V HN 0.258 nan 8.190 nan 0.000 0.456 240 M N -0.729 118.793 119.600 -0.129 0.000 2.156 240 M HA -0.132 4.335 4.480 -0.021 0.000 0.264 240 M C 2.257 178.523 176.300 -0.057 0.000 1.067 240 M CA 1.678 56.935 55.300 -0.071 0.000 1.131 240 M CB -0.419 32.147 32.600 -0.057 0.000 1.368 240 M HN 0.347 nan 8.290 nan 0.000 0.416 241 E N 0.640 120.800 120.200 -0.066 0.000 2.077 241 E HA -0.198 4.139 4.350 -0.021 0.000 0.193 241 E C 1.582 178.159 176.600 -0.039 0.000 0.989 241 E CA 1.044 57.416 56.400 -0.046 0.000 0.800 241 E CB 0.222 29.894 29.700 -0.047 0.000 0.746 241 E HN 0.356 nan 8.360 nan 0.000 0.452 242 E N -0.903 119.268 120.200 -0.049 0.000 2.435 242 E HA -0.011 4.327 4.350 -0.021 0.000 0.195 242 E C 1.384 177.970 176.600 -0.024 0.000 1.029 242 E CA 0.706 57.087 56.400 -0.031 0.000 0.865 242 E CB 0.810 30.493 29.700 -0.029 0.000 0.833 242 E HN 0.358 nan 8.360 nan 0.000 0.510 243 G N -0.414 108.367 108.800 -0.031 0.000 3.228 243 G HA2 0.234 4.181 3.960 -0.021 0.000 0.245 243 G HA3 0.234 4.181 3.960 -0.021 0.000 0.245 243 G C 0.991 175.878 174.900 -0.022 0.000 1.051 243 G CA 0.138 45.224 45.100 -0.025 0.000 0.809 243 G HN 0.252 nan 8.290 nan 0.000 0.531 244 G N 0.717 109.504 108.800 -0.022 0.000 2.323 244 G HA2 -0.290 3.658 3.960 -0.021 0.000 0.292 244 G HA3 -0.290 3.658 3.960 -0.021 0.000 0.292 244 G C 0.951 175.842 174.900 -0.016 0.000 1.040 244 G CA 0.585 45.674 45.100 -0.018 0.000 0.942 244 G HN 0.267 nan 8.290 nan 0.000 0.506 245 I N 0.193 120.752 120.570 -0.018 0.000 2.133 245 I HA 0.105 4.263 4.170 -0.021 0.000 0.238 245 I C 1.652 177.764 176.117 -0.009 0.000 1.074 245 I CA 2.252 63.545 61.300 -0.013 0.000 1.342 245 I CB -0.220 37.773 38.000 -0.012 0.000 1.053 245 I HN 0.336 nan 8.210 nan 0.000 0.404 246 S N 0.000 115.694 115.700 -0.010 0.000 2.498 246 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 246 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 246 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517