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 1obw_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 L N 2.143 123.359 121.223 -0.013 0.000 2.187 2 L HA -0.096 4.252 4.340 0.013 0.000 0.213 2 L C 2.008 178.871 176.870 -0.011 0.000 1.100 2 L CA 1.190 56.018 54.840 -0.020 0.000 0.765 2 L CB -0.433 41.630 42.059 0.007 0.000 0.904 2 L HN 0.630 nan 8.230 nan 0.000 0.437 3 L N -0.295 120.934 121.223 0.010 0.000 2.265 3 L HA -0.167 4.181 4.340 0.013 0.000 0.215 3 L C 1.275 178.149 176.870 0.007 0.000 1.117 3 L CA 0.873 55.724 54.840 0.017 0.000 0.782 3 L CB -0.374 41.706 42.059 0.034 0.000 0.914 3 L HN 0.452 nan 8.230 nan 0.000 0.441 4 N N -0.769 117.939 118.700 0.015 0.000 2.234 4 N HA 0.107 4.854 4.740 0.013 0.000 0.227 4 N C -0.024 175.505 175.510 0.032 0.000 1.151 4 N CA -0.005 53.088 53.050 0.072 0.000 0.865 4 N CB 1.082 39.608 38.487 0.066 0.000 1.066 4 N HN 0.002 nan 8.380 nan 0.000 0.515 5 V N 3.577 123.449 119.914 -0.069 0.000 2.655 5 V HA 0.085 4.213 4.120 0.013 0.000 0.300 5 V C -1.805 174.270 176.094 -0.032 0.000 1.044 5 V CA -0.865 61.375 62.300 -0.099 0.000 1.095 5 V CB 0.497 32.215 31.823 -0.175 0.000 0.952 5 V HN 0.067 nan 8.190 nan 0.000 0.485 6 P HA 0.127 nan 4.420 nan 0.000 0.270 6 P C 0.440 177.922 177.300 0.303 0.000 1.223 6 P CA -0.082 63.195 63.100 0.295 0.000 0.785 6 P CB 0.671 32.557 31.700 0.309 0.000 0.923 7 A N 1.579 124.602 122.820 0.339 0.000 1.972 7 A HA 0.293 4.621 4.320 0.013 0.000 0.219 7 A C 1.077 178.715 177.584 0.091 0.000 1.169 7 A CA 1.837 54.010 52.037 0.226 0.000 0.635 7 A CB -1.118 18.053 19.000 0.285 0.000 0.810 7 A HN 0.755 nan 8.150 nan 0.000 0.446 8 G N -2.666 106.143 108.800 0.015 0.000 2.355 8 G HA2 0.389 4.357 3.960 0.013 0.000 0.296 8 G HA3 0.389 4.357 3.960 0.013 0.000 0.296 8 G C -0.090 174.638 174.900 -0.286 0.000 1.507 8 G CA -0.142 44.782 45.100 -0.294 0.000 0.823 8 G HN -0.015 nan 8.290 nan 0.000 0.569 9 K N -0.975 119.155 120.400 -0.449 0.000 2.243 9 K HA 0.101 4.429 4.320 0.013 0.000 0.201 9 K C -0.127 176.373 176.600 -0.168 0.000 1.051 9 K CA 0.989 57.135 56.287 -0.235 0.000 0.970 9 K CB 0.319 32.663 32.500 -0.260 0.000 0.755 9 K HN 0.334 nan 8.250 nan 0.000 0.465 10 D N 0.396 120.681 120.400 -0.191 0.000 2.584 10 D HA 0.140 4.787 4.640 0.013 0.000 0.238 10 D C -0.979 175.225 176.300 -0.160 0.000 1.302 10 D CA -0.198 53.715 54.000 -0.146 0.000 0.884 10 D CB 0.254 40.995 40.800 -0.097 0.000 1.456 10 D HN -0.099 nan 8.370 nan 0.000 0.528 11 L N 2.577 123.671 121.223 -0.216 0.000 2.461 11 L HA 0.308 4.656 4.340 0.013 0.000 0.272 11 L C -0.932 175.845 176.870 -0.156 0.000 1.197 11 L CA -0.832 53.877 54.840 -0.218 0.000 0.836 11 L CB 0.479 42.324 42.059 -0.358 0.000 1.105 11 L HN 0.304 nan 8.230 nan 0.000 0.477 12 P HA 0.062 nan 4.420 nan 0.000 0.267 12 P C 0.688 177.945 177.300 -0.071 0.000 1.289 12 P CA 0.138 63.182 63.100 -0.093 0.000 0.866 12 P CB 0.611 32.278 31.700 -0.056 0.000 1.309 13 E N 0.457 120.618 120.200 -0.066 0.000 2.285 13 E HA -0.043 4.314 4.350 0.013 0.000 0.194 13 E C -0.069 176.510 176.600 -0.035 0.000 0.997 13 E CA 0.878 57.252 56.400 -0.044 0.000 0.845 13 E CB 0.150 29.830 29.700 -0.033 0.000 0.782 13 E HN 0.187 nan 8.360 nan 0.000 0.491 14 D N 0.408 120.767 120.400 -0.068 0.000 2.358 14 D HA 0.197 4.845 4.640 0.013 0.000 0.253 14 D C -0.405 175.765 176.300 -0.216 0.000 1.288 14 D CA -0.401 53.550 54.000 -0.081 0.000 0.950 14 D CB 0.175 40.932 40.800 -0.071 0.000 1.197 14 D HN 0.014 nan 8.370 nan 0.000 0.550 15 I N -0.956 119.493 120.570 -0.201 0.000 2.910 15 I HA 0.624 4.802 4.170 0.013 0.000 0.310 15 I C -1.189 174.764 176.117 -0.275 0.000 1.043 15 I CA -0.989 60.172 61.300 -0.232 0.000 1.053 15 I CB 1.823 39.762 38.000 -0.102 0.000 1.242 15 I HN -0.019 nan 8.210 nan 0.000 0.452 16 Y N 2.305 122.564 120.300 -0.068 0.000 2.341 16 Y HA 0.617 5.174 4.550 0.012 0.000 0.337 16 Y C -0.081 175.744 175.900 -0.126 0.000 1.014 16 Y CA -1.009 57.036 58.100 -0.092 0.000 1.111 16 Y CB 1.955 40.360 38.460 -0.092 0.000 1.194 16 Y HN 0.254 nan 8.280 nan 0.000 0.462 17 V N 4.387 124.316 119.914 0.026 0.000 2.448 17 V HA 0.382 4.509 4.120 0.013 0.000 0.295 17 V C -0.501 175.465 176.094 -0.213 0.000 1.025 17 V CA -1.059 61.166 62.300 -0.125 0.000 0.859 17 V CB 1.780 33.539 31.823 -0.106 0.000 0.988 17 V HN 0.489 nan 8.190 nan 0.000 0.431 18 V N 6.139 125.792 119.914 -0.435 0.000 2.385 18 V HA 0.325 4.453 4.120 0.013 0.000 0.269 18 V C 0.175 176.039 176.094 -0.384 0.000 1.043 18 V CA -0.396 61.615 62.300 -0.483 0.000 0.906 18 V CB 1.154 32.481 31.823 -0.826 0.000 0.995 18 V HN 0.544 nan 8.190 nan 0.000 0.467 19 I N 4.890 125.342 120.570 -0.196 0.000 2.441 19 I HA 0.260 4.437 4.170 0.013 0.000 0.287 19 I C 1.210 177.304 176.117 -0.039 0.000 1.049 19 I CA 0.371 61.608 61.300 -0.104 0.000 1.381 19 I CB 1.099 39.063 38.000 -0.059 0.000 1.409 19 I HN 0.737 nan 8.210 nan 0.000 0.523 20 E N 5.236 125.457 120.200 0.034 0.000 2.162 20 E HA 0.266 4.624 4.350 0.013 0.000 0.193 20 E C -0.123 176.554 176.600 0.128 0.000 0.953 20 E CA 0.620 57.092 56.400 0.120 0.000 0.849 20 E CB 0.654 30.491 29.700 0.228 0.000 0.810 20 E HN 0.468 nan 8.360 nan 0.000 0.470 21 I N 2.266 122.892 120.570 0.093 0.000 2.478 21 I HA 0.284 4.461 4.170 0.013 0.000 0.287 21 I C -2.617 173.520 176.117 0.034 0.000 1.042 21 I CA -2.719 58.609 61.300 0.047 0.000 1.067 21 I CB 2.080 39.952 38.000 -0.213 0.000 1.233 21 I HN -0.215 nan 8.210 nan 0.000 0.431 22 P HA 0.137 nan 4.420 nan 0.000 0.272 22 P C -0.372 176.979 177.300 0.085 0.000 1.223 22 P CA -0.346 62.794 63.100 0.066 0.000 0.784 22 P CB 0.608 32.349 31.700 0.069 0.000 0.923 23 A N 2.472 125.346 122.820 0.090 0.000 2.531 23 A HA 0.115 4.443 4.320 0.013 0.000 0.236 23 A C 0.940 178.576 177.584 0.087 0.000 1.062 23 A CA 0.451 52.555 52.037 0.112 0.000 0.760 23 A CB -1.200 17.855 19.000 0.091 0.000 0.995 23 A HN 0.743 nan 8.150 nan 0.000 0.501 24 N N -1.323 117.448 118.700 0.118 0.000 2.758 24 N HA -0.135 4.613 4.740 0.013 0.000 0.248 24 N C -0.212 175.208 175.510 -0.150 0.000 1.076 24 N CA 1.223 54.162 53.050 -0.185 0.000 0.696 24 N CB -1.380 36.962 38.487 -0.242 0.000 0.979 24 N HN 1.294 nan 8.380 nan 0.000 0.550 25 A N -0.463 122.371 122.820 0.025 0.000 2.284 25 A HA 0.641 4.969 4.320 0.013 0.000 0.317 25 A C -0.034 177.607 177.584 0.094 0.000 1.120 25 A CA -0.488 51.585 52.037 0.060 0.000 0.900 25 A CB 0.561 19.631 19.000 0.117 0.000 1.319 25 A HN 0.304 nan 8.150 nan 0.000 0.494 26 D N 0.433 120.898 120.400 0.108 0.000 2.362 26 D HA 0.293 4.941 4.640 0.013 0.000 0.238 26 D C -2.168 174.241 176.300 0.182 0.000 1.212 26 D CA -0.611 53.471 54.000 0.138 0.000 0.902 26 D CB 0.012 40.890 40.800 0.129 0.000 1.180 26 D HN 0.133 nan 8.370 nan 0.000 0.445 27 P HA 0.270 nan 4.420 nan 0.000 0.220 27 P C -0.479 176.920 177.300 0.165 0.000 1.806 27 P CA 0.039 63.276 63.100 0.227 0.000 0.976 27 P CB -0.318 31.515 31.700 0.222 0.000 1.952 28 I N 0.514 121.121 120.570 0.062 0.000 2.404 28 I HA 0.307 4.485 4.170 0.013 0.000 0.293 28 I C 0.687 176.635 176.117 -0.282 0.000 0.992 28 I CA -0.846 60.334 61.300 -0.200 0.000 1.149 28 I CB 2.145 39.905 38.000 -0.400 0.000 1.315 28 I HN -0.132 nan 8.210 nan 0.000 0.446 29 K N 6.377 126.613 120.400 -0.274 0.000 2.264 29 K HA 0.367 4.694 4.320 0.013 0.000 0.277 29 K C -1.443 175.017 176.600 -0.234 0.000 1.067 29 K CA -0.408 55.801 56.287 -0.130 0.000 0.900 29 K CB 0.544 33.068 32.500 0.042 0.000 1.124 29 K HN 0.352 nan 8.250 nan 0.000 0.469 30 Y N 2.020 122.324 120.300 0.007 0.000 2.376 30 Y HA 0.209 4.766 4.550 0.013 0.000 0.325 30 Y C 0.316 176.264 175.900 0.081 0.000 1.199 30 Y CA -0.422 57.697 58.100 0.032 0.000 1.206 30 Y CB 1.389 39.870 38.460 0.035 0.000 1.229 30 Y HN 0.601 nan 8.280 nan 0.000 0.480 31 E N 1.295 121.666 120.200 0.284 0.000 2.340 31 E HA 0.499 4.857 4.350 0.013 0.000 0.273 31 E C -1.689 175.022 176.600 0.185 0.000 0.891 31 E CA -0.913 55.606 56.400 0.197 0.000 0.757 31 E CB 1.624 31.389 29.700 0.108 0.000 1.231 31 E HN 0.329 nan 8.360 nan 0.000 0.439 32 I N 2.485 123.140 120.570 0.142 0.000 2.441 32 I HA 0.104 4.282 4.170 0.013 0.000 0.287 32 I C 0.039 176.152 176.117 -0.008 0.000 1.049 32 I CA -0.181 61.193 61.300 0.123 0.000 1.381 32 I CB 0.595 38.713 38.000 0.197 0.000 1.409 32 I HN 0.775 nan 8.210 nan 0.000 0.523 33 D N 5.043 125.431 120.400 -0.020 0.000 2.348 33 D HA 0.083 4.731 4.640 0.013 0.000 0.253 33 D C 0.852 177.073 176.300 -0.131 0.000 1.161 33 D CA -0.018 53.847 54.000 -0.225 0.000 0.876 33 D CB 1.037 41.561 40.800 -0.460 0.000 1.160 33 D HN 0.301 nan 8.370 nan 0.000 0.459 34 K N 2.017 122.323 120.400 -0.158 0.000 2.217 34 K HA -0.045 4.283 4.320 0.013 0.000 0.202 34 K C 1.519 178.079 176.600 -0.067 0.000 1.051 34 K CA 0.948 57.172 56.287 -0.104 0.000 0.952 34 K CB 0.171 32.601 32.500 -0.117 0.000 0.736 34 K HN 0.506 nan 8.250 nan 0.000 0.453 35 E N -0.016 120.136 120.200 -0.080 0.000 2.033 35 E HA -0.095 4.262 4.350 0.013 0.000 0.189 35 E C 1.902 178.498 176.600 -0.006 0.000 0.979 35 E CA 1.587 57.963 56.400 -0.041 0.000 0.802 35 E CB 0.056 29.726 29.700 -0.050 0.000 0.763 35 E HN 0.351 nan 8.360 nan 0.000 0.449 36 S N -0.843 114.863 115.700 0.010 0.000 2.503 36 S HA 0.161 4.639 4.470 0.013 0.000 0.217 36 S C 1.721 176.361 174.600 0.067 0.000 0.999 36 S CA 0.509 58.748 58.200 0.065 0.000 0.914 36 S CB 0.593 63.881 63.200 0.148 0.000 0.782 36 S HN 0.369 nan 8.310 nan 0.000 0.520 37 G N 1.262 110.095 108.800 0.054 0.000 2.175 37 G HA2 -0.165 3.803 3.960 0.013 0.000 0.265 37 G HA3 -0.165 3.803 3.960 0.013 0.000 0.265 37 G C 0.280 175.240 174.900 0.101 0.000 0.979 37 G CA 0.229 45.367 45.100 0.064 0.000 0.663 37 G HN 1.257 nan 8.290 nan 0.000 0.533 38 A N -0.697 122.228 122.820 0.175 0.000 2.286 38 A HA 0.770 5.098 4.320 0.013 0.000 0.286 38 A C 0.352 178.101 177.584 0.274 0.000 1.097 38 A CA -0.349 51.811 52.037 0.205 0.000 0.821 38 A CB 0.841 19.992 19.000 0.252 0.000 1.076 38 A HN 1.231 nan 8.150 nan 0.000 0.490 39 L N 1.654 122.968 121.223 0.152 0.000 2.433 39 L HA 0.391 4.739 4.340 0.013 0.000 0.275 39 L C -1.180 175.837 176.870 0.245 0.000 1.128 39 L CA 0.572 55.503 54.840 0.153 0.000 0.875 39 L CB -0.691 41.327 42.059 -0.067 0.000 1.171 39 L HN 0.485 nan 8.230 nan 0.000 0.463 40 F N 3.900 123.913 119.950 0.104 0.000 2.422 40 F HA 0.407 4.943 4.527 0.015 0.000 0.333 40 F C 0.162 176.069 175.800 0.179 0.000 1.095 40 F CA -0.784 57.282 58.000 0.111 0.000 1.038 40 F CB 1.494 40.528 39.000 0.057 0.000 1.156 40 F HN 0.012 nan 8.300 nan 0.000 0.483 41 V N 3.816 123.856 119.914 0.210 0.000 2.479 41 V HA -0.010 4.117 4.120 0.013 0.000 0.281 41 V C 0.807 176.887 176.094 -0.024 0.000 1.031 41 V CA 0.210 62.486 62.300 -0.041 0.000 1.038 41 V CB 0.708 32.387 31.823 -0.240 0.000 0.981 41 V HN 0.802 nan 8.190 nan 0.000 0.478 42 D N 3.284 123.638 120.400 -0.077 0.000 2.201 42 D HA 0.089 4.737 4.640 0.013 0.000 0.209 42 D C 0.958 177.198 176.300 -0.101 0.000 0.961 42 D CA 0.601 54.579 54.000 -0.037 0.000 0.861 42 D CB 0.677 41.476 40.800 -0.001 0.000 0.997 42 D HN 0.528 nan 8.370 nan 0.000 0.486 43 R N -0.977 119.388 120.500 -0.226 0.000 2.664 43 R HA 0.201 4.549 4.340 0.013 0.000 0.260 43 R C -1.989 174.105 176.300 -0.344 0.000 1.062 43 R CA -0.489 55.501 56.100 -0.183 0.000 0.902 43 R CB 0.512 30.777 30.300 -0.058 0.000 1.258 43 R HN -0.280 nan 8.270 nan 0.000 0.465 44 F N 4.106 124.047 119.950 -0.016 0.000 2.391 44 F HA 0.449 4.984 4.527 0.013 0.000 0.359 44 F C 0.519 176.324 175.800 0.008 0.000 1.122 44 F CA -0.435 57.559 58.000 -0.011 0.000 1.120 44 F CB 1.400 40.395 39.000 -0.008 0.000 1.142 44 F HN 0.255 nan 8.300 nan 0.000 0.483 45 M N 2.301 122.001 119.600 0.166 0.000 2.228 45 M HA 0.082 4.570 4.480 0.013 0.000 0.351 45 M C 1.200 177.563 176.300 0.105 0.000 1.233 45 M CA 0.211 55.578 55.300 0.111 0.000 1.129 45 M CB 0.720 33.406 32.600 0.142 0.000 1.604 45 M HN 0.609 nan 8.290 nan 0.000 0.457 46 S N 0.198 115.930 115.700 0.053 0.000 2.496 46 S HA -0.026 4.452 4.470 0.013 0.000 0.224 46 S C 0.840 175.460 174.600 0.034 0.000 0.996 46 S CA 0.521 58.745 58.200 0.041 0.000 0.927 46 S CB -0.344 62.865 63.200 0.015 0.000 0.774 46 S HN 0.884 nan 8.310 nan 0.000 0.524 47 T N 0.683 115.253 114.554 0.026 0.000 2.882 47 T HA 0.611 4.968 4.350 0.013 0.000 0.287 47 T C 0.076 174.818 174.700 0.069 0.000 1.014 47 T CA -0.638 61.478 62.100 0.028 0.000 1.049 47 T CB 1.339 70.206 68.868 -0.003 0.000 1.001 47 T HN 0.070 nan 8.240 nan 0.000 0.525 48 A N 3.254 126.116 122.820 0.070 0.000 3.078 48 A HA 0.574 4.902 4.320 0.013 0.000 0.279 48 A C 0.142 177.807 177.584 0.135 0.000 1.594 48 A CA -0.700 51.401 52.037 0.107 0.000 1.301 48 A CB -0.978 18.075 19.000 0.089 0.000 1.162 48 A HN 0.839 nan 8.150 nan 0.000 0.585 49 M N 0.891 120.589 119.600 0.163 0.000 2.593 49 M HA 0.706 5.193 4.480 0.013 0.000 0.290 49 M C -1.058 175.407 176.300 0.276 0.000 1.244 49 M CA -0.639 54.751 55.300 0.151 0.000 0.857 49 M CB 2.425 35.087 32.600 0.104 0.000 1.738 49 M HN 0.546 nan 8.290 nan 0.000 0.461 50 F N -1.048 119.014 119.950 0.186 0.000 2.576 50 F HA 0.671 5.206 4.527 0.013 0.000 0.313 50 F C -1.355 174.268 175.800 -0.295 0.000 1.078 50 F CA -1.387 56.655 58.000 0.070 0.000 0.921 50 F CB 0.458 39.495 39.000 0.061 0.000 1.232 50 F HN 0.366 nan 8.300 nan 0.000 0.459 51 Y N 2.617 122.702 120.300 -0.358 0.000 2.717 51 Y HA 0.194 4.751 4.550 0.011 0.000 0.330 51 Y C -1.577 174.105 175.900 -0.363 0.000 1.217 51 Y CA -0.866 56.725 58.100 -0.848 0.000 1.506 51 Y CB 0.303 38.492 38.460 -0.451 0.000 1.268 51 Y HN 0.436 nan 8.280 nan 0.000 0.561 52 P HA 0.091 nan 4.420 nan 0.000 0.240 52 P C -0.480 176.866 177.300 0.077 0.000 1.190 52 P CA 0.629 63.693 63.100 -0.060 0.000 0.781 52 P CB 0.422 32.044 31.700 -0.128 0.000 0.931 53 C N -1.067 118.284 119.300 0.085 0.000 3.236 53 C HA 0.351 4.819 4.460 0.013 0.000 0.312 53 C C -0.040 175.034 174.990 0.140 0.000 1.374 53 C CA -1.033 58.055 59.018 0.117 0.000 1.455 53 C CB 1.356 29.174 27.740 0.130 0.000 1.834 53 C HN 0.091 nan 8.230 nan 0.000 0.460 54 N N 0.720 119.483 118.700 0.106 0.000 2.441 54 N HA 0.150 4.897 4.740 0.013 0.000 0.251 54 N C -1.184 174.416 175.510 0.150 0.000 1.242 54 N CA 0.403 53.510 53.050 0.095 0.000 0.898 54 N CB 0.442 38.957 38.487 0.047 0.000 1.100 54 N HN 0.731 nan 8.380 nan 0.000 0.443 55 Y N -0.349 119.928 120.300 -0.038 0.000 2.425 55 Y HA 0.580 5.136 4.550 0.011 0.000 0.344 55 Y C 0.132 176.026 175.900 -0.009 0.000 0.969 55 Y CA -0.358 57.733 58.100 -0.016 0.000 1.052 55 Y CB 1.305 39.671 38.460 -0.157 0.000 1.215 55 Y HN 0.644 nan 8.280 nan 0.000 0.451 56 G N 3.105 111.606 108.800 -0.498 0.000 2.604 56 G HA2 0.433 4.401 3.960 0.013 0.000 0.242 56 G HA3 0.433 4.401 3.960 0.013 0.000 0.242 56 G C -2.052 172.681 174.900 -0.278 0.000 1.208 56 G CA -0.142 44.772 45.100 -0.310 0.000 0.912 56 G HN 0.891 nan 8.290 nan 0.000 0.502 57 Y N -1.551 118.630 120.300 -0.198 0.000 2.638 57 Y HA 0.787 5.346 4.550 0.015 0.000 0.335 57 Y C -1.126 174.728 175.900 -0.077 0.000 1.155 57 Y CA -1.677 56.335 58.100 -0.147 0.000 1.046 57 Y CB 0.959 39.352 38.460 -0.112 0.000 1.303 57 Y HN 0.516 nan 8.280 nan 0.000 0.460 58 I N 2.848 123.475 120.570 0.095 0.000 2.331 58 I HA 0.251 4.429 4.170 0.013 0.000 0.292 58 I C -0.265 175.978 176.117 0.210 0.000 0.998 58 I CA -0.576 60.758 61.300 0.058 0.000 1.267 58 I CB 1.144 39.191 38.000 0.078 0.000 1.386 58 I HN 0.619 nan 8.210 nan 0.000 0.476 59 N N 4.602 123.366 118.700 0.107 0.000 2.482 59 N HA 0.079 4.827 4.740 0.013 0.000 0.260 59 N C 0.119 175.697 175.510 0.113 0.000 1.236 59 N CA 0.496 53.609 53.050 0.106 0.000 0.938 59 N CB 0.256 38.647 38.487 -0.159 0.000 1.128 59 N HN 0.518 nan 8.380 nan 0.000 0.448 60 H N -1.586 117.581 119.070 0.161 0.000 2.886 60 H HA -0.137 4.426 4.556 0.012 0.000 0.294 60 H C -0.495 174.898 175.328 0.109 0.000 1.246 60 H CA 1.076 57.185 56.048 0.103 0.000 1.142 60 H CB -2.381 27.469 29.762 0.148 0.000 1.358 60 H HN 0.669 nan 8.280 nan 0.000 0.406 61 T N -2.235 112.440 114.554 0.202 0.000 2.901 61 T HA 0.642 5.000 4.350 0.013 0.000 0.293 61 T C -0.392 174.351 174.700 0.071 0.000 1.084 61 T CA -1.076 61.113 62.100 0.150 0.000 1.008 61 T CB 2.996 71.972 68.868 0.180 0.000 1.170 61 T HN 0.204 nan 8.240 nan 0.000 0.509 62 L N 1.771 123.019 121.223 0.041 0.000 2.555 62 L HA 0.676 5.023 4.340 0.013 0.000 0.264 62 L C -0.061 176.816 176.870 0.010 0.000 0.972 62 L CA -0.270 54.575 54.840 0.009 0.000 0.876 62 L CB 1.448 43.499 42.059 -0.014 0.000 1.216 62 L HN 1.106 nan 8.230 nan 0.000 0.415 63 S N 4.286 119.990 115.700 0.007 0.000 2.686 63 S HA 0.464 4.942 4.470 0.013 0.000 0.270 63 S C 1.101 175.697 174.600 -0.008 0.000 1.194 63 S CA -0.448 57.755 58.200 0.005 0.000 0.990 63 S CB 0.772 63.975 63.200 0.005 0.000 1.029 63 S HN 0.718 nan 8.310 nan 0.000 0.560 64 L N 0.750 121.967 121.223 -0.010 0.000 2.376 64 L HA 0.021 4.369 4.340 0.013 0.000 0.219 64 L C 1.539 178.396 176.870 -0.023 0.000 1.133 64 L CA 1.154 55.985 54.840 -0.015 0.000 0.816 64 L CB -0.541 41.510 42.059 -0.014 0.000 0.933 64 L HN 0.836 nan 8.230 nan 0.000 0.449 65 D N -1.088 119.296 120.400 -0.026 0.000 2.340 65 D HA 0.062 4.710 4.640 0.013 0.000 0.220 65 D C 1.420 177.700 176.300 -0.033 0.000 1.039 65 D CA 0.684 54.664 54.000 -0.034 0.000 0.866 65 D CB 0.295 41.072 40.800 -0.038 0.000 0.913 65 D HN 0.166 nan 8.370 nan 0.000 0.523 66 G N -0.469 108.313 108.800 -0.030 0.000 2.176 66 G HA2 -0.193 3.775 3.960 0.013 0.000 0.232 66 G HA3 -0.193 3.775 3.960 0.013 0.000 0.232 66 G C -0.407 174.467 174.900 -0.043 0.000 0.986 66 G CA 0.071 45.150 45.100 -0.035 0.000 0.643 66 G HN 0.422 nan 8.290 nan 0.000 0.522 67 D N 0.216 120.591 120.400 -0.042 0.000 2.477 67 D HA 0.554 5.201 4.640 0.013 0.000 0.234 67 D C -2.607 173.664 176.300 -0.048 0.000 1.048 67 D CA -1.410 52.552 54.000 -0.063 0.000 0.959 67 D CB 1.847 42.610 40.800 -0.062 0.000 1.408 67 D HN -0.042 nan 8.370 nan 0.000 0.496 68 P HA 0.002 nan 4.420 nan 0.000 0.269 68 P C -0.113 177.207 177.300 0.035 0.000 1.217 68 P CA -0.295 62.802 63.100 -0.004 0.000 0.783 68 P CB 0.507 32.191 31.700 -0.026 0.000 0.898 69 V N 3.294 123.249 119.914 0.068 0.000 2.617 69 V HA -0.049 4.078 4.120 0.013 0.000 0.304 69 V C 0.555 176.673 176.094 0.040 0.000 1.040 69 V CA 0.772 63.100 62.300 0.047 0.000 1.149 69 V CB -0.401 31.455 31.823 0.054 0.000 0.914 69 V HN 0.502 nan 8.190 nan 0.000 0.487 70 D N 3.758 124.157 120.400 -0.000 0.000 2.255 70 D HA 0.539 5.187 4.640 0.013 0.000 0.249 70 D C -0.439 175.795 176.300 -0.110 0.000 1.078 70 D CA -0.034 53.913 54.000 -0.088 0.000 0.896 70 D CB 2.013 42.815 40.800 0.003 0.000 1.194 70 D HN 0.285 nan 8.370 nan 0.000 0.429 71 V N 2.263 122.042 119.914 -0.225 0.000 2.686 71 V HA 0.339 4.466 4.120 0.013 0.000 0.306 71 V C -0.164 175.889 176.094 -0.067 0.000 1.065 71 V CA -0.856 61.384 62.300 -0.100 0.000 0.894 71 V CB 1.853 33.627 31.823 -0.082 0.000 1.004 71 V HN 0.319 nan 8.190 nan 0.000 0.424 72 L N 4.340 125.619 121.223 0.093 0.000 2.307 72 L HA 0.733 5.081 4.340 0.013 0.000 0.282 72 L C -0.572 176.345 176.870 0.079 0.000 1.051 72 L CA -0.609 54.333 54.840 0.170 0.000 0.804 72 L CB 1.796 44.030 42.059 0.291 0.000 1.197 72 L HN 0.418 nan 8.230 nan 0.000 0.431 73 V N 3.599 123.542 119.914 0.048 0.000 2.447 73 V HA 0.355 4.483 4.120 0.013 0.000 0.292 73 V C -2.326 173.743 176.094 -0.041 0.000 1.021 73 V CA -1.655 60.628 62.300 -0.028 0.000 0.850 73 V CB 1.667 33.458 31.823 -0.053 0.000 1.005 73 V HN 0.557 nan 8.190 nan 0.000 0.426 74 P HA 0.387 nan 4.420 nan 0.000 0.276 74 P C -0.247 176.944 177.300 -0.181 0.000 1.230 74 P CA 0.172 63.230 63.100 -0.071 0.000 0.776 74 P CB 0.844 32.530 31.700 -0.023 0.000 0.888 75 T N -0.450 114.093 114.554 -0.017 0.000 2.883 75 T HA 0.538 4.895 4.350 0.013 0.000 0.296 75 T C -2.033 172.726 174.700 0.098 0.000 1.117 75 T CA -1.787 60.340 62.100 0.045 0.000 1.006 75 T CB 1.229 70.122 68.868 0.042 0.000 1.191 75 T HN 0.089 nan 8.240 nan 0.000 0.508 76 P HA 0.122 nan 4.420 nan 0.000 0.220 76 P C -0.553 176.398 177.300 -0.581 0.000 1.152 76 P CA 0.879 63.830 63.100 -0.248 0.000 0.812 76 P CB -0.049 31.490 31.700 -0.267 0.000 0.792 77 Y N -1.281 119.062 120.300 0.073 0.000 2.581 77 Y HA 0.500 5.058 4.550 0.013 0.000 0.345 77 Y C -2.369 173.553 175.900 0.038 0.000 1.036 77 Y CA -3.107 55.020 58.100 0.046 0.000 1.042 77 Y CB 0.475 38.956 38.460 0.033 0.000 1.289 77 Y HN -0.288 nan 8.280 nan 0.000 0.471 78 P HA 0.238 nan 4.420 nan 0.000 0.275 78 P C -0.770 176.586 177.300 0.092 0.000 1.228 78 P CA -0.095 63.069 63.100 0.107 0.000 0.786 78 P CB 0.757 32.506 31.700 0.081 0.000 0.927 79 L N 2.037 123.297 121.223 0.061 0.000 2.375 79 L HA 0.281 4.628 4.340 0.013 0.000 0.268 79 L C 1.004 177.885 176.870 0.018 0.000 1.058 79 L CA -0.989 53.873 54.840 0.037 0.000 0.803 79 L CB 0.553 42.625 42.059 0.020 0.000 1.212 79 L HN 0.256 nan 8.230 nan 0.000 0.451 80 Q N 1.567 121.366 119.800 -0.002 0.000 2.352 80 Q HA 0.225 4.572 4.340 0.013 0.000 0.260 80 Q C -2.206 173.772 176.000 -0.037 0.000 0.976 80 Q CA -1.710 54.081 55.803 -0.021 0.000 0.881 80 Q CB 0.603 29.322 28.738 -0.032 0.000 1.235 80 Q HN 0.234 nan 8.270 nan 0.000 0.419 81 P HA -0.036 nan 4.420 nan 0.000 0.264 81 P C 0.596 177.841 177.300 -0.092 0.000 1.183 81 P CA 0.962 64.008 63.100 -0.091 0.000 0.763 81 P CB 0.321 31.897 31.700 -0.207 0.000 0.807 82 G N 1.425 110.183 108.800 -0.071 0.000 2.175 82 G HA2 -0.211 3.757 3.960 0.013 0.000 0.244 82 G HA3 -0.211 3.757 3.960 0.013 0.000 0.244 82 G C 0.278 175.132 174.900 -0.077 0.000 0.982 82 G CA 0.253 45.313 45.100 -0.067 0.000 0.641 82 G HN 0.835 nan 8.290 nan 0.000 0.527 83 S N -0.970 114.684 115.700 -0.077 0.000 2.687 83 S HA 0.812 5.290 4.470 0.013 0.000 0.283 83 S C -0.189 174.347 174.600 -0.107 0.000 1.170 83 S CA -0.326 57.826 58.200 -0.080 0.000 1.008 83 S CB 2.794 65.961 63.200 -0.056 0.000 1.026 83 S HN 1.036 nan 8.310 nan 0.000 0.541 84 V N 1.752 121.596 119.914 -0.116 0.000 2.448 84 V HA 0.566 4.694 4.120 0.013 0.000 0.295 84 V C -0.345 175.703 176.094 -0.078 0.000 1.025 84 V CA -0.518 61.698 62.300 -0.140 0.000 0.859 84 V CB 1.465 33.147 31.823 -0.236 0.000 0.988 84 V HN 1.078 nan 8.190 nan 0.000 0.431 85 T N 4.520 119.060 114.554 -0.023 0.000 2.824 85 T HA 0.468 4.825 4.350 0.013 0.000 0.282 85 T C -0.190 174.587 174.700 0.129 0.000 0.993 85 T CA -0.611 61.509 62.100 0.033 0.000 0.967 85 T CB 1.537 70.406 68.868 0.002 0.000 0.960 85 T HN 0.610 nan 8.240 nan 0.000 0.441 86 R N 1.527 122.127 120.500 0.166 0.000 2.389 86 R HA 0.563 4.910 4.340 0.013 0.000 0.295 86 R C -1.010 175.330 176.300 0.067 0.000 1.075 86 R CA -0.131 56.041 56.100 0.119 0.000 1.005 86 R CB 0.007 30.331 30.300 0.040 0.000 0.987 86 R HN 0.731 nan 8.270 nan 0.000 0.452 87 C N 2.410 121.727 119.300 0.029 0.000 3.236 87 C HA 0.569 5.037 4.460 0.013 0.000 0.312 87 C C -0.931 174.076 174.990 0.029 0.000 1.374 87 C CA -0.859 58.174 59.018 0.024 0.000 1.455 87 C CB 2.192 29.919 27.740 -0.022 0.000 1.834 87 C HN 0.904 nan 8.230 nan 0.000 0.460 88 R N 1.712 122.210 120.500 -0.004 0.000 2.513 88 R HA 0.495 4.843 4.340 0.013 0.000 0.301 88 R C -2.917 173.364 176.300 -0.031 0.000 0.968 88 R CA -1.060 55.028 56.100 -0.020 0.000 0.872 88 R CB 1.956 32.226 30.300 -0.049 0.000 1.177 88 R HN 0.480 nan 8.270 nan 0.000 0.444 89 P HA -0.017 nan 4.420 nan 0.000 0.268 89 P C 0.276 177.572 177.300 -0.006 0.000 1.205 89 P CA -0.067 63.027 63.100 -0.011 0.000 0.771 89 P CB 1.268 32.965 31.700 -0.006 0.000 0.858 90 V N -0.566 119.354 119.914 0.010 0.000 3.411 90 V HA 0.652 4.780 4.120 0.013 0.000 0.287 90 V C 0.461 176.578 176.094 0.039 0.000 1.543 90 V CA 0.538 62.841 62.300 0.005 0.000 1.028 90 V CB 0.116 31.927 31.823 -0.019 0.000 0.840 90 V HN 0.775 nan 8.190 nan 0.000 0.435 91 G N -0.708 108.140 108.800 0.079 0.000 2.328 91 G HA2 0.527 4.494 3.960 0.013 0.000 0.295 91 G HA3 0.527 4.494 3.960 0.013 0.000 0.295 91 G C -2.009 173.007 174.900 0.194 0.000 1.413 91 G CA 0.132 45.322 45.100 0.151 0.000 0.817 91 G HN 1.144 nan 8.290 nan 0.000 0.546 92 V N -0.367 119.692 119.914 0.242 0.000 2.932 92 V HA 0.798 4.925 4.120 0.013 0.000 0.307 92 V C -1.655 174.416 176.094 -0.038 0.000 1.147 92 V CA -0.891 61.472 62.300 0.104 0.000 0.951 92 V CB 1.794 33.634 31.823 0.028 0.000 1.031 92 V HN 1.417 nan 8.190 nan 0.000 0.426 93 L N 6.733 127.747 121.223 -0.349 0.000 2.262 93 L HA 0.634 4.981 4.340 0.013 0.000 0.288 93 L C -0.118 176.495 176.870 -0.429 0.000 1.035 93 L CA -0.087 54.294 54.840 -0.765 0.000 0.820 93 L CB 0.949 42.280 42.059 -1.213 0.000 1.204 93 L HN 0.602 nan 8.230 nan 0.000 0.424 94 K N 7.321 127.531 120.400 -0.316 0.000 2.298 94 K HA 0.537 4.864 4.320 0.013 0.000 0.280 94 K C -0.442 176.035 176.600 -0.205 0.000 1.032 94 K CA -0.022 56.145 56.287 -0.199 0.000 0.958 94 K CB 1.157 33.587 32.500 -0.118 0.000 0.978 94 K HN 0.875 nan 8.250 nan 0.000 0.472 95 M N -1.189 118.312 119.600 -0.164 0.000 2.534 95 M HA 0.382 4.869 4.480 0.013 0.000 0.280 95 M C -0.750 175.495 176.300 -0.092 0.000 1.217 95 M CA -0.841 54.381 55.300 -0.130 0.000 0.893 95 M CB 2.303 34.798 32.600 -0.174 0.000 1.730 95 M HN 0.459 nan 8.290 nan 0.000 0.483 96 T N -1.187 113.341 114.554 -0.045 0.000 2.912 96 T HA 0.856 5.214 4.350 0.013 0.000 0.288 96 T C -0.970 173.618 174.700 -0.188 0.000 1.030 96 T CA -0.191 61.872 62.100 -0.062 0.000 1.020 96 T CB 1.972 70.868 68.868 0.047 0.000 1.056 96 T HN 0.913 nan 8.240 nan 0.000 0.480 97 D N 0.306 120.457 120.400 -0.415 0.000 3.096 97 D HA 0.256 4.904 4.640 0.013 0.000 0.277 97 D C 1.038 176.640 176.300 -1.163 0.000 1.256 97 D CA -0.538 52.913 54.000 -0.915 0.000 1.044 97 D CB 0.076 40.559 40.800 -0.529 0.000 1.318 97 D HN 0.529 nan 8.370 nan 0.000 0.622 98 E N -0.268 119.299 120.200 -1.054 0.000 2.385 98 E HA 0.156 4.514 4.350 0.013 0.000 0.194 98 E C 0.244 176.673 176.600 -0.285 0.000 1.013 98 E CA 0.454 56.407 56.400 -0.746 0.000 0.866 98 E CB 0.120 29.463 29.700 -0.596 0.000 0.832 98 E HN 0.430 nan 8.360 nan 0.000 0.500 99 A N 0.665 123.343 122.820 -0.236 0.000 3.297 99 A HA 0.648 4.975 4.320 0.013 0.000 0.304 99 A C 0.368 177.882 177.584 -0.116 0.000 0.963 99 A CA -0.026 51.935 52.037 -0.126 0.000 0.935 99 A CB 0.187 19.138 19.000 -0.082 0.000 1.093 99 A HN 0.381 nan 8.150 nan 0.000 0.480 100 G N -0.361 108.359 108.800 -0.135 0.000 2.265 100 G HA2 0.090 4.057 3.960 0.013 0.000 0.246 100 G HA3 0.090 4.057 3.960 0.013 0.000 0.246 100 G C -1.011 173.840 174.900 -0.081 0.000 1.299 100 G CA -0.860 44.196 45.100 -0.074 0.000 1.117 100 G HN 0.290 nan 8.290 nan 0.000 0.485 101 E N 0.882 121.051 120.200 -0.052 0.000 2.384 101 E HA 0.416 4.773 4.350 0.013 0.000 0.266 101 E C -0.772 175.787 176.600 -0.068 0.000 1.012 101 E CA 0.380 56.747 56.400 -0.054 0.000 0.901 101 E CB 1.433 31.111 29.700 -0.038 0.000 0.967 101 E HN 0.521 nan 8.360 nan 0.000 0.435 102 D N 2.099 122.448 120.400 -0.085 0.000 2.714 102 D HA 0.262 4.910 4.640 0.013 0.000 0.264 102 D C -0.963 175.267 176.300 -0.117 0.000 1.231 102 D CA -0.376 53.575 54.000 -0.083 0.000 0.802 102 D CB 0.178 40.927 40.800 -0.084 0.000 1.319 102 D HN 0.390 nan 8.370 nan 0.000 0.528 103 A N 2.417 125.177 122.820 -0.100 0.000 2.366 103 A HA 0.571 4.899 4.320 0.013 0.000 0.249 103 A C 0.029 177.528 177.584 -0.143 0.000 1.084 103 A CA -0.199 51.758 52.037 -0.133 0.000 0.794 103 A CB 0.527 19.472 19.000 -0.092 0.000 1.034 103 A HN 0.247 nan 8.150 nan 0.000 0.491 104 K N 1.999 122.278 120.400 -0.202 0.000 2.483 104 K HA 0.405 4.732 4.320 0.013 0.000 0.256 104 K C -1.318 175.241 176.600 -0.068 0.000 0.961 104 K CA -0.600 55.599 56.287 -0.147 0.000 0.873 104 K CB 1.375 33.709 32.500 -0.276 0.000 1.107 104 K HN 0.471 nan 8.250 nan 0.000 0.432 105 L N 1.946 123.162 121.223 -0.011 0.000 2.461 105 L HA 0.130 4.477 4.340 0.013 0.000 0.272 105 L C 0.062 176.985 176.870 0.089 0.000 1.197 105 L CA 0.054 54.914 54.840 0.034 0.000 0.836 105 L CB 0.599 42.668 42.059 0.017 0.000 1.105 105 L HN 0.256 nan 8.230 nan 0.000 0.477 106 V N 2.510 122.506 119.914 0.137 0.000 2.417 106 V HA 0.839 4.967 4.120 0.013 0.000 0.291 106 V C -0.001 176.127 176.094 0.057 0.000 1.024 106 V CA -0.627 61.753 62.300 0.133 0.000 0.861 106 V CB 1.306 33.259 31.823 0.218 0.000 0.985 106 V HN 0.878 nan 8.190 nan 0.000 0.436 107 A N 4.317 127.144 122.820 0.011 0.000 2.393 107 A HA 0.904 5.231 4.320 0.013 0.000 0.306 107 A C -0.647 176.885 177.584 -0.087 0.000 1.050 107 A CA -0.596 51.424 52.037 -0.029 0.000 0.724 107 A CB 1.993 20.975 19.000 -0.030 0.000 1.248 107 A HN 1.286 nan 8.150 nan 0.000 0.424 108 V N -0.551 119.292 119.914 -0.119 0.000 2.713 108 V HA 0.748 4.876 4.120 0.013 0.000 0.307 108 V C -2.842 173.130 176.094 -0.203 0.000 1.052 108 V CA -2.793 59.352 62.300 -0.258 0.000 0.967 108 V CB 1.035 32.718 31.823 -0.233 0.000 1.019 108 V HN 0.652 nan 8.190 nan 0.000 0.459 109 P HA 0.001 nan 4.420 nan 0.000 0.263 109 P C -0.175 177.142 177.300 0.028 0.000 1.175 109 P CA 0.442 63.489 63.100 -0.089 0.000 0.761 109 P CB 0.003 31.662 31.700 -0.069 0.000 0.794 110 H N 2.415 121.476 119.070 -0.016 0.000 2.871 110 H HA -0.024 4.539 4.556 0.012 0.000 0.355 110 H C 1.390 176.739 175.328 0.036 0.000 1.092 110 H CA 1.126 57.174 56.048 0.000 0.000 1.420 110 H CB 0.920 30.674 29.762 -0.013 0.000 1.400 110 H HN 0.460 nan 8.280 nan 0.000 0.604 111 S N 3.272 118.825 115.700 -0.245 0.000 2.440 111 S HA -0.227 4.251 4.470 0.013 0.000 0.238 111 S C 1.792 176.468 174.600 0.128 0.000 1.010 111 S CA 1.323 59.497 58.200 -0.044 0.000 0.972 111 S CB -0.152 62.967 63.200 -0.135 0.000 0.774 111 S HN 0.741 nan 8.310 nan 0.000 0.501 112 K N 1.456 122.071 120.400 0.359 0.000 2.365 112 K HA 0.155 4.483 4.320 0.013 0.000 0.199 112 K C 1.786 178.478 176.600 0.154 0.000 1.045 112 K CA 1.147 57.572 56.287 0.231 0.000 0.962 112 K CB -0.470 32.156 32.500 0.209 0.000 0.759 112 K HN 0.472 nan 8.250 nan 0.000 0.469 113 L N -0.546 120.780 121.223 0.171 0.000 2.307 113 L HA 0.172 4.519 4.340 0.013 0.000 0.211 113 L C 0.678 177.622 176.870 0.124 0.000 1.099 113 L CA 0.022 54.937 54.840 0.126 0.000 0.816 113 L CB 0.072 42.204 42.059 0.122 0.000 0.952 113 L HN 0.266 nan 8.230 nan 0.000 0.455 114 S N -1.091 114.691 115.700 0.136 0.000 2.578 114 S HA 0.230 4.707 4.470 0.013 0.000 0.285 114 S C -0.108 174.562 174.600 0.117 0.000 1.126 114 S CA -0.699 57.581 58.200 0.134 0.000 0.878 114 S CB 1.472 64.788 63.200 0.193 0.000 1.091 114 S HN 0.074 nan 8.310 nan 0.000 0.450 115 K N 1.789 122.234 120.400 0.075 0.000 2.525 115 K HA 0.047 4.375 4.320 0.013 0.000 0.192 115 K C 1.649 178.272 176.600 0.038 0.000 1.029 115 K CA 0.438 56.757 56.287 0.052 0.000 1.029 115 K CB 0.046 32.562 32.500 0.026 0.000 0.814 115 K HN 0.724 nan 8.250 nan 0.000 0.503 116 E N 0.202 120.404 120.200 0.004 0.000 2.160 116 E HA -0.196 4.161 4.350 0.013 0.000 0.195 116 E C 0.475 176.930 176.600 -0.241 0.000 0.991 116 E CA 1.282 57.565 56.400 -0.195 0.000 0.810 116 E CB 0.101 29.549 29.700 -0.421 0.000 0.742 116 E HN 0.386 nan 8.360 nan 0.000 0.466 117 Y N 0.034 120.372 120.300 0.062 0.000 2.524 117 Y HA 0.122 4.680 4.550 0.013 0.000 0.266 117 Y C 1.112 176.978 175.900 -0.056 0.000 1.180 117 Y CA -0.283 57.811 58.100 -0.010 0.000 1.244 117 Y CB 0.540 38.974 38.460 -0.043 0.000 1.125 117 Y HN 0.014 nan 8.280 nan 0.000 0.524 118 D N -0.361 120.107 120.400 0.114 0.000 2.178 118 D HA -0.181 4.467 4.640 0.013 0.000 0.201 118 D C 1.749 178.074 176.300 0.041 0.000 0.980 118 D CA 1.605 55.638 54.000 0.054 0.000 0.842 118 D CB -0.197 40.631 40.800 0.048 0.000 0.948 118 D HN 0.683 nan 8.370 nan 0.000 0.472 119 H N -1.028 118.034 119.070 -0.013 0.000 2.555 119 H HA 0.183 4.747 4.556 0.013 0.000 0.269 119 H C 0.474 175.798 175.328 -0.006 0.000 0.988 119 H CA 0.035 56.072 56.048 -0.018 0.000 1.178 119 H CB -0.279 29.463 29.762 -0.034 0.000 1.373 119 H HN 0.025 nan 8.280 nan 0.000 0.588 120 I N 1.786 122.065 120.570 -0.486 0.000 2.281 120 I HA 0.121 4.298 4.170 0.013 0.000 0.293 120 I C 0.510 176.544 176.117 -0.139 0.000 1.085 120 I CA -0.147 60.952 61.300 -0.334 0.000 1.257 120 I CB 1.281 39.103 38.000 -0.296 0.000 1.430 120 I HN 0.135 nan 8.210 nan 0.000 0.489 121 K N 2.221 122.565 120.400 -0.094 0.000 2.365 121 K HA 0.198 4.526 4.320 0.013 0.000 0.195 121 K C 0.071 176.647 176.600 -0.041 0.000 1.079 121 K CA 0.469 56.723 56.287 -0.054 0.000 0.979 121 K CB 0.474 32.954 32.500 -0.034 0.000 0.929 121 K HN 0.496 nan 8.250 nan 0.000 0.523 122 D N -2.298 118.075 120.400 -0.045 0.000 2.643 122 D HA 0.092 4.740 4.640 0.013 0.000 0.283 122 D C 0.670 176.944 176.300 -0.044 0.000 1.242 122 D CA -0.301 53.681 54.000 -0.029 0.000 0.863 122 D CB 1.752 42.542 40.800 -0.017 0.000 1.382 122 D HN -0.257 nan 8.370 nan 0.000 0.444 123 V N 1.375 121.272 119.914 -0.029 0.000 2.594 123 V HA -0.166 3.962 4.120 0.013 0.000 0.253 123 V C 1.953 177.978 176.094 -0.116 0.000 1.069 123 V CA 1.737 63.998 62.300 -0.065 0.000 1.082 123 V CB -0.878 30.947 31.823 0.003 0.000 0.680 123 V HN 0.545 nan 8.190 nan 0.000 0.469 124 N N 0.227 118.885 118.700 -0.070 0.000 2.459 124 N HA -0.154 4.594 4.740 0.013 0.000 0.181 124 N C 0.986 176.454 175.510 -0.070 0.000 1.046 124 N CA 1.256 54.264 53.050 -0.069 0.000 0.904 124 N CB -0.341 38.126 38.487 -0.034 0.000 0.964 124 N HN 0.449 nan 8.380 nan 0.000 0.444 125 D N 0.699 121.056 120.400 -0.072 0.000 2.347 125 D HA 0.111 4.758 4.640 0.013 0.000 0.213 125 D C 0.577 176.824 176.300 -0.089 0.000 0.985 125 D CA 0.037 53.995 54.000 -0.069 0.000 0.879 125 D CB 0.500 41.246 40.800 -0.091 0.000 0.919 125 D HN 0.297 nan 8.370 nan 0.000 0.526 126 L N 2.198 123.346 121.223 -0.124 0.000 2.426 126 L HA 0.178 4.526 4.340 0.013 0.000 0.271 126 L C -1.958 174.844 176.870 -0.113 0.000 1.169 126 L CA -1.698 53.065 54.840 -0.129 0.000 0.836 126 L CB 0.108 42.036 42.059 -0.218 0.000 1.112 126 L HN -0.261 nan 8.230 nan 0.000 0.465 127 P HA -0.058 nan 4.420 nan 0.000 0.265 127 P C 0.203 177.453 177.300 -0.084 0.000 1.187 127 P CA 0.004 63.077 63.100 -0.046 0.000 0.766 127 P CB 0.666 32.360 31.700 -0.011 0.000 0.820 128 E N 2.622 122.782 120.200 -0.066 0.000 2.106 128 E HA -0.160 4.198 4.350 0.013 0.000 0.192 128 E C 1.491 178.065 176.600 -0.044 0.000 0.984 128 E CA 1.048 57.403 56.400 -0.075 0.000 0.806 128 E CB -0.767 28.907 29.700 -0.043 0.000 0.750 128 E HN 0.251 nan 8.360 nan 0.000 0.458 129 L N 0.322 121.534 121.223 -0.019 0.000 2.046 129 L HA -0.062 4.286 4.340 0.013 0.000 0.208 129 L C 2.167 179.048 176.870 0.018 0.000 1.077 129 L CA 1.591 56.434 54.840 0.004 0.000 0.747 129 L CB -1.268 40.795 42.059 0.007 0.000 0.896 129 L HN 0.383 nan 8.230 nan 0.000 0.432 130 L N -0.052 121.173 121.223 0.004 0.000 2.012 130 L HA -0.232 4.115 4.340 0.013 0.000 0.210 130 L C 2.526 179.417 176.870 0.036 0.000 1.073 130 L CA 1.913 56.767 54.840 0.022 0.000 0.748 130 L CB -0.660 41.404 42.059 0.008 0.000 0.891 130 L HN 0.248 nan 8.230 nan 0.000 0.431 131 K N -0.745 119.612 120.400 -0.071 0.000 2.057 131 K HA -0.078 4.250 4.320 0.013 0.000 0.206 131 K C 2.092 178.838 176.600 0.243 0.000 1.050 131 K CA 1.221 57.455 56.287 -0.088 0.000 0.935 131 K CB -0.399 31.720 32.500 -0.634 0.000 0.715 131 K HN 0.472 nan 8.250 nan 0.000 0.439 132 A N 1.463 124.372 122.820 0.148 0.000 1.908 132 A HA -0.270 4.058 4.320 0.013 0.000 0.218 132 A C 2.143 179.861 177.584 0.223 0.000 1.181 132 A CA 1.627 53.784 52.037 0.199 0.000 0.627 132 A CB -0.539 18.526 19.000 0.110 0.000 0.818 132 A HN 0.372 nan 8.150 nan 0.000 0.445 133 Q N -0.459 119.438 119.800 0.162 0.000 2.079 133 Q HA -0.123 4.224 4.340 0.013 0.000 0.200 133 Q C 1.948 178.081 176.000 0.222 0.000 0.974 133 Q CA 1.578 57.468 55.803 0.146 0.000 0.840 133 Q CB -0.253 28.527 28.738 0.070 0.000 0.898 133 Q HN 0.717 nan 8.270 nan 0.000 0.430 134 I N 0.604 121.340 120.570 0.277 0.000 2.163 134 I HA -0.300 3.877 4.170 0.013 0.000 0.243 134 I C 2.423 178.813 176.117 0.454 0.000 1.085 134 I CA 1.206 62.734 61.300 0.380 0.000 1.347 134 I CB -0.418 37.896 38.000 0.523 0.000 1.044 134 I HN 0.275 nan 8.210 nan 0.000 0.408 135 A N -0.411 122.674 122.820 0.442 0.000 1.930 135 A HA -0.265 4.062 4.320 0.013 0.000 0.217 135 A C 2.337 180.071 177.584 0.249 0.000 1.175 135 A CA 1.564 53.788 52.037 0.313 0.000 0.627 135 A CB -0.988 18.193 19.000 0.302 0.000 0.815 135 A HN 0.528 nan 8.150 nan 0.000 0.443 136 H N -1.655 117.530 119.070 0.191 0.000 2.389 136 H HA -0.149 4.416 4.556 0.014 0.000 0.299 136 H C 1.877 177.283 175.328 0.130 0.000 1.081 136 H CA 1.893 58.047 56.048 0.177 0.000 1.345 136 H CB -0.271 29.586 29.762 0.159 0.000 1.393 136 H HN 0.510 nan 8.280 nan 0.000 0.520 137 F N 0.526 120.462 119.950 -0.023 0.000 2.102 137 F HA -0.176 4.359 4.527 0.013 0.000 0.298 137 F C 1.852 177.381 175.800 -0.451 0.000 1.105 137 F CA 1.306 59.113 58.000 -0.321 0.000 1.239 137 F CB -0.742 37.916 39.000 -0.571 0.000 0.991 137 F HN 0.005 nan 8.300 nan 0.000 0.474 138 F N 1.025 120.852 119.950 -0.206 0.000 2.259 138 F HA -0.046 4.489 4.527 0.013 0.000 0.298 138 F C 2.280 177.979 175.800 -0.168 0.000 1.088 138 F CA 1.381 59.227 58.000 -0.256 0.000 1.358 138 F CB -0.745 38.198 39.000 -0.095 0.000 1.040 138 F HN 0.016 nan 8.300 nan 0.000 0.505 139 E N -1.323 118.808 120.200 -0.114 0.000 2.204 139 E HA -0.166 4.192 4.350 0.013 0.000 0.194 139 E C 1.407 177.649 176.600 -0.598 0.000 0.989 139 E CA 1.159 57.342 56.400 -0.363 0.000 0.824 139 E CB -0.052 29.312 29.700 -0.559 0.000 0.756 139 E HN 0.466 nan 8.360 nan 0.000 0.477 140 H N -2.253 116.669 119.070 -0.246 0.000 3.255 140 H HA 0.019 4.584 4.556 0.015 0.000 0.256 140 H C 1.296 176.481 175.328 -0.238 0.000 1.049 140 H CA 0.339 56.234 56.048 -0.255 0.000 1.202 140 H CB 0.320 29.872 29.762 -0.349 0.000 1.497 140 H HN 0.283 nan 8.280 nan 0.000 0.503 141 Y N 1.856 121.827 120.300 -0.549 0.000 2.439 141 Y HA 0.114 4.671 4.550 0.012 0.000 0.292 141 Y C 1.156 176.859 175.900 -0.329 0.000 1.130 141 Y CA 0.305 58.054 58.100 -0.585 0.000 1.254 141 Y CB -0.305 37.420 38.460 -1.224 0.000 1.000 141 Y HN -0.157 nan 8.280 nan 0.000 0.554 142 K N 0.711 120.652 120.400 -0.766 0.000 2.520 142 K HA 0.016 4.344 4.320 0.013 0.000 0.205 142 K C 0.395 176.855 176.600 -0.233 0.000 1.035 142 K CA 0.267 56.237 56.287 -0.528 0.000 1.188 142 K CB 0.072 32.232 32.500 -0.568 0.000 0.894 142 K HN 0.216 nan 8.250 nan 0.000 0.497 143 D N 1.143 121.457 120.400 -0.144 0.000 2.221 143 D HA -0.125 4.522 4.640 0.013 0.000 0.204 143 D C 1.191 177.465 176.300 -0.043 0.000 0.982 143 D CA 1.106 55.076 54.000 -0.050 0.000 0.857 143 D CB 0.209 41.017 40.800 0.013 0.000 0.934 143 D HN 0.246 nan 8.370 nan 0.000 0.475 144 L N 0.213 121.401 121.223 -0.060 0.000 2.653 144 L HA 0.209 4.557 4.340 0.013 0.000 0.231 144 L C 0.534 177.378 176.870 -0.043 0.000 1.153 144 L CA -0.151 54.667 54.840 -0.037 0.000 0.933 144 L CB 0.090 42.134 42.059 -0.026 0.000 1.175 144 L HN -0.125 nan 8.230 nan 0.000 0.473 145 E N 1.061 121.222 120.200 -0.065 0.000 2.114 145 E HA 0.164 4.522 4.350 0.013 0.000 0.266 145 E C 0.642 177.221 176.600 -0.036 0.000 0.896 145 E CA -0.437 55.926 56.400 -0.061 0.000 0.750 145 E CB 1.007 30.641 29.700 -0.110 0.000 1.121 145 E HN 0.179 nan 8.360 nan 0.000 0.413 146 K N 2.836 123.227 120.400 -0.015 0.000 2.032 146 K HA -0.088 4.240 4.320 0.013 0.000 0.209 146 K C 1.531 178.144 176.600 0.023 0.000 1.048 146 K CA 1.294 57.584 56.287 0.004 0.000 0.927 146 K CB -0.022 32.481 32.500 0.005 0.000 0.712 146 K HN 0.486 nan 8.250 nan 0.000 0.441 147 G N 0.960 109.769 108.800 0.016 0.000 3.181 147 G HA2 0.006 3.973 3.960 0.013 0.000 0.219 147 G HA3 0.006 3.973 3.960 0.013 0.000 0.219 147 G C -0.226 174.702 174.900 0.047 0.000 1.182 147 G CA -0.214 44.910 45.100 0.041 0.000 0.791 147 G HN 0.022 nan 8.290 nan 0.000 0.537 148 K N 0.693 121.105 120.400 0.019 0.000 2.259 148 K HA 0.661 4.989 4.320 0.013 0.000 0.249 148 K C -0.665 175.962 176.600 0.045 0.000 0.942 148 K CA -0.808 55.435 56.287 -0.073 0.000 0.816 148 K CB 1.809 34.222 32.500 -0.144 0.000 1.155 148 K HN 0.370 nan 8.250 nan 0.000 0.428 149 W N -0.094 121.159 121.300 -0.079 0.000 3.066 149 W HA 0.685 5.339 4.660 -0.010 0.000 0.330 149 W C -1.806 174.673 176.519 -0.066 0.000 1.253 149 W CA -0.935 56.362 57.345 -0.080 0.000 1.187 149 W CB 0.408 29.829 29.460 -0.064 0.000 1.434 149 W HN 0.161 nan 8.180 nan 0.000 0.572 150 V N 1.984 122.082 119.914 0.307 0.000 2.668 150 V HA 0.344 4.472 4.120 0.013 0.000 0.304 150 V C -0.565 175.685 176.094 0.260 0.000 1.071 150 V CA -0.846 61.532 62.300 0.130 0.000 0.894 150 V CB 1.819 33.671 31.823 0.049 0.000 1.008 150 V HN 0.510 nan 8.190 nan 0.000 0.425 151 K N 3.635 124.192 120.400 0.262 0.000 2.339 151 K HA 0.674 5.002 4.320 0.013 0.000 0.264 151 K C -1.032 175.597 176.600 0.047 0.000 0.986 151 K CA -0.457 55.931 56.287 0.169 0.000 0.866 151 K CB 1.747 34.384 32.500 0.229 0.000 1.103 151 K HN 0.509 nan 8.250 nan 0.000 0.441 152 V N 4.962 124.876 119.914 0.000 0.000 2.488 152 V HA 0.078 4.206 4.120 0.013 0.000 0.277 152 V C 0.763 176.827 176.094 -0.051 0.000 1.046 152 V CA 0.104 62.370 62.300 -0.057 0.000 0.986 152 V CB 1.275 33.062 31.823 -0.061 0.000 0.989 152 V HN 0.909 nan 8.190 nan 0.000 0.475 153 E N 3.315 123.465 120.200 -0.083 0.000 2.290 153 E HA 0.414 4.772 4.350 0.013 0.000 0.199 153 E C 0.864 177.430 176.600 -0.057 0.000 0.912 153 E CA 0.725 57.094 56.400 -0.052 0.000 0.924 153 E CB 1.060 30.734 29.700 -0.044 0.000 0.901 153 E HN 0.876 nan 8.360 nan 0.000 0.487 154 G N 0.501 109.223 108.800 -0.130 0.000 2.359 154 G HA2 0.127 4.094 3.960 0.013 0.000 0.293 154 G HA3 0.127 4.094 3.960 0.013 0.000 0.293 154 G C -2.076 172.706 174.900 -0.198 0.000 1.300 154 G CA -1.104 43.934 45.100 -0.104 0.000 0.888 154 G HN 0.049 nan 8.290 nan 0.000 0.541 155 W N 1.086 122.399 121.300 0.021 0.000 2.365 155 W HA 0.649 5.320 4.660 0.018 0.000 0.316 155 W C 0.661 177.188 176.519 0.012 0.000 1.164 155 W CA -0.159 57.196 57.345 0.018 0.000 1.204 155 W CB 1.293 30.767 29.460 0.024 0.000 1.213 155 W HN 0.564 nan 8.180 nan 0.000 0.539 156 E N 1.424 121.769 120.200 0.241 0.000 2.355 156 E HA 0.237 4.594 4.350 0.013 0.000 0.261 156 E C -0.213 176.479 176.600 0.153 0.000 0.943 156 E CA -1.147 55.343 56.400 0.151 0.000 0.806 156 E CB 1.258 31.005 29.700 0.077 0.000 1.286 156 E HN 0.407 nan 8.360 nan 0.000 0.424 157 N N -0.301 118.457 118.700 0.096 0.000 2.476 157 N HA 0.213 4.960 4.740 0.013 0.000 0.287 157 N C 0.458 176.003 175.510 0.059 0.000 1.262 157 N CA -0.024 53.070 53.050 0.073 0.000 0.980 157 N CB 0.208 38.723 38.487 0.047 0.000 1.163 157 N HN 0.464 nan 8.380 nan 0.000 0.592 158 A N -0.630 122.213 122.820 0.039 0.000 1.933 158 A HA -0.193 4.135 4.320 0.013 0.000 0.218 158 A C 1.941 179.537 177.584 0.019 0.000 1.175 158 A CA 1.670 53.723 52.037 0.027 0.000 0.628 158 A CB -1.133 17.873 19.000 0.010 0.000 0.814 158 A HN 0.892 nan 8.150 nan 0.000 0.444 159 E N 0.019 120.230 120.200 0.017 0.000 2.097 159 E HA -0.211 4.147 4.350 0.013 0.000 0.196 159 E C 2.097 178.707 176.600 0.017 0.000 1.000 159 E CA 1.300 57.708 56.400 0.014 0.000 0.804 159 E CB -0.267 29.442 29.700 0.014 0.000 0.740 159 E HN 0.556 nan 8.360 nan 0.000 0.454 160 A N 1.036 123.871 122.820 0.025 0.000 1.898 160 A HA -0.052 4.276 4.320 0.013 0.000 0.216 160 A C 2.393 179.991 177.584 0.023 0.000 1.181 160 A CA 1.726 53.778 52.037 0.025 0.000 0.620 160 A CB -0.730 18.289 19.000 0.031 0.000 0.819 160 A HN 0.426 nan 8.150 nan 0.000 0.442 161 A N -0.040 122.799 122.820 0.030 0.000 1.902 161 A HA -0.167 4.160 4.320 0.013 0.000 0.217 161 A C 2.123 179.716 177.584 0.016 0.000 1.181 161 A CA 1.776 53.829 52.037 0.026 0.000 0.623 161 A CB -0.403 18.619 19.000 0.036 0.000 0.818 161 A HN 0.525 nan 8.150 nan 0.000 0.443 162 K N -0.405 120.002 120.400 0.011 0.000 2.103 162 K HA 0.029 4.356 4.320 0.013 0.000 0.204 162 K C 2.318 178.922 176.600 0.007 0.000 1.052 162 K CA 0.904 57.193 56.287 0.002 0.000 0.945 162 K CB -0.302 32.194 32.500 -0.005 0.000 0.722 162 K HN 0.431 nan 8.250 nan 0.000 0.443 163 A N 1.986 124.813 122.820 0.012 0.000 1.908 163 A HA -0.226 4.102 4.320 0.013 0.000 0.218 163 A C 1.956 179.554 177.584 0.023 0.000 1.181 163 A CA 1.594 53.641 52.037 0.017 0.000 0.627 163 A CB -0.420 18.589 19.000 0.016 0.000 0.818 163 A HN 0.304 nan 8.150 nan 0.000 0.445 164 E N -0.480 119.733 120.200 0.021 0.000 2.077 164 E HA -0.154 4.203 4.350 0.013 0.000 0.193 164 E C 1.868 178.492 176.600 0.039 0.000 0.989 164 E CA 1.204 57.619 56.400 0.025 0.000 0.800 164 E CB -0.286 29.424 29.700 0.016 0.000 0.746 164 E HN 0.708 nan 8.360 nan 0.000 0.452 165 I N 0.418 121.009 120.570 0.034 0.000 2.179 165 I HA -0.280 3.898 4.170 0.013 0.000 0.242 165 I C 2.272 178.437 176.117 0.080 0.000 1.088 165 I CA 0.913 62.242 61.300 0.047 0.000 1.357 165 I CB -0.181 37.826 38.000 0.013 0.000 1.051 165 I HN 0.004 nan 8.210 nan 0.000 0.409 166 V N 0.852 120.799 119.914 0.055 0.000 2.358 166 V HA -0.256 3.871 4.120 0.013 0.000 0.246 166 V C 2.688 178.863 176.094 0.136 0.000 1.047 166 V CA 1.839 64.191 62.300 0.087 0.000 1.035 166 V CB -1.136 30.713 31.823 0.042 0.000 0.658 166 V HN 0.490 nan 8.190 nan 0.000 0.452 167 A N -0.353 122.519 122.820 0.086 0.000 1.940 167 A HA -0.215 4.112 4.320 0.013 0.000 0.219 167 A C 2.481 180.111 177.584 0.077 0.000 1.176 167 A CA 2.369 54.448 52.037 0.070 0.000 0.631 167 A CB -0.627 18.398 19.000 0.042 0.000 0.814 167 A HN 0.498 nan 8.150 nan 0.000 0.446 168 S N -1.633 114.122 115.700 0.092 0.000 2.414 168 S HA -0.011 4.466 4.470 0.013 0.000 0.227 168 S C 1.574 176.249 174.600 0.125 0.000 1.022 168 S CA 0.924 59.176 58.200 0.086 0.000 0.958 168 S CB -0.420 62.828 63.200 0.081 0.000 0.797 168 S HN 0.604 nan 8.310 nan 0.000 0.493 169 F N 2.928 122.893 119.950 0.025 0.000 2.102 169 F HA -0.108 4.427 4.527 0.013 0.000 0.298 169 F C 2.278 178.089 175.800 0.020 0.000 1.105 169 F CA 1.423 59.443 58.000 0.033 0.000 1.239 169 F CB -0.167 38.850 39.000 0.029 0.000 0.991 169 F HN 0.081 nan 8.300 nan 0.000 0.474 170 E N 0.161 120.407 120.200 0.076 0.000 2.106 170 E HA -0.207 4.150 4.350 0.013 0.000 0.192 170 E C 2.356 178.906 176.600 -0.083 0.000 0.984 170 E CA 0.855 57.239 56.400 -0.025 0.000 0.806 170 E CB -0.537 29.201 29.700 0.064 0.000 0.750 170 E HN 0.453 nan 8.360 nan 0.000 0.458 171 R N 0.771 121.245 120.500 -0.043 0.000 2.083 171 R HA -0.134 4.214 4.340 0.013 0.000 0.237 171 R C 2.188 178.438 176.300 -0.083 0.000 1.137 171 R CA 1.567 57.639 56.100 -0.047 0.000 0.951 171 R CB -0.143 30.147 30.300 -0.017 0.000 0.851 171 R HN 0.127 nan 8.270 nan 0.000 0.434 172 A N 1.185 123.937 122.820 -0.115 0.000 1.898 172 A HA -0.164 4.164 4.320 0.013 0.000 0.216 172 A C 2.087 179.548 177.584 -0.205 0.000 1.181 172 A CA 1.482 53.439 52.037 -0.133 0.000 0.620 172 A CB -0.507 18.428 19.000 -0.107 0.000 0.819 172 A HN 0.402 nan 8.150 nan 0.000 0.442 173 K N -0.450 119.744 120.400 -0.344 0.000 2.103 173 K HA -0.168 4.160 4.320 0.013 0.000 0.207 173 K C 0.955 177.443 176.600 -0.187 0.000 1.048 173 K CA 1.660 57.740 56.287 -0.345 0.000 0.930 173 K CB -0.150 32.057 32.500 -0.488 0.000 0.716 173 K HN 0.417 nan 8.250 nan 0.000 0.444 174 N N 0.513 119.129 118.700 -0.140 0.000 2.280 174 N HA 0.036 4.784 4.740 0.013 0.000 0.192 174 N C -0.307 175.162 175.510 -0.069 0.000 1.109 174 N CA 0.355 53.353 53.050 -0.087 0.000 0.855 174 N CB 0.661 39.110 38.487 -0.063 0.000 0.974 174 N HN 0.169 nan 8.380 nan 0.000 0.482 175 K N 0.000 120.354 120.400 -0.076 0.000 2.780 175 K HA 0.000 4.328 4.320 0.013 0.000 0.191 175 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 175 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543