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 1i6t_1_A 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 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 L N 1.886 123.103 121.223 -0.010 0.000 2.261 2 L HA -0.026 4.314 4.340 -0.000 0.000 0.216 2 L C 1.829 178.682 176.870 -0.027 0.000 1.114 2 L CA 1.066 55.892 54.840 -0.024 0.000 0.777 2 L CB -0.372 41.688 42.059 0.002 0.000 0.910 2 L HN 0.634 nan 8.230 nan 0.000 0.440 3 L N -0.502 120.725 121.223 0.007 0.000 2.291 3 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 3 L C 1.309 178.255 176.870 0.126 0.000 1.120 3 L CA 0.549 55.414 54.840 0.042 0.000 0.799 3 L CB -0.635 41.471 42.059 0.077 0.000 0.925 3 L HN 0.410 nan 8.230 nan 0.000 0.446 4 N N -0.288 118.455 118.700 0.072 0.000 2.449 4 N HA 0.022 4.762 4.740 -0.000 0.000 0.191 4 N C 0.097 175.637 175.510 0.051 0.000 1.161 4 N CA 0.202 53.300 53.050 0.079 0.000 0.863 4 N CB -0.207 38.299 38.487 0.033 0.000 0.980 4 N HN 0.042 nan 8.380 nan 0.000 0.458 5 V N 2.103 122.015 119.914 -0.004 0.000 2.465 5 V HA 0.290 4.410 4.120 -0.000 0.000 0.279 5 V C -2.019 174.118 176.094 0.073 0.000 1.045 5 V CA -1.821 60.452 62.300 -0.044 0.000 0.938 5 V CB 1.645 33.388 31.823 -0.134 0.000 0.986 5 V HN -0.022 nan 8.190 nan 0.000 0.467 6 P HA 0.159 nan 4.420 nan 0.000 0.272 6 P C 0.493 177.988 177.300 0.325 0.000 1.240 6 P CA -0.084 63.205 63.100 0.316 0.000 0.791 6 P CB 0.728 32.604 31.700 0.294 0.000 0.978 7 A N 1.479 124.498 122.820 0.333 0.000 1.933 7 A HA 0.273 4.593 4.320 -0.000 0.000 0.218 7 A C 1.065 178.690 177.584 0.069 0.000 1.175 7 A CA 1.988 54.148 52.037 0.205 0.000 0.628 7 A CB -1.168 17.958 19.000 0.211 0.000 0.814 7 A HN 0.684 nan 8.150 nan 0.000 0.444 8 G N -2.555 106.254 108.800 0.015 0.000 2.519 8 G HA2 0.374 4.334 3.960 -0.000 0.000 0.292 8 G HA3 0.374 4.334 3.960 -0.000 0.000 0.292 8 G C 0.077 174.854 174.900 -0.204 0.000 1.507 8 G CA 0.138 45.093 45.100 -0.242 0.000 0.806 8 G HN 0.096 nan 8.290 nan 0.000 0.523 9 K N -0.866 119.313 120.400 -0.369 0.000 2.097 9 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 9 K C 0.021 176.535 176.600 -0.143 0.000 1.049 9 K CA 1.825 58.003 56.287 -0.181 0.000 0.933 9 K CB 0.160 32.522 32.500 -0.231 0.000 0.717 9 K HN 0.351 nan 8.250 nan 0.000 0.442 10 D N -0.087 120.204 120.400 -0.182 0.000 2.826 10 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 10 D C -1.400 174.805 176.300 -0.159 0.000 1.329 10 D CA -0.366 53.551 54.000 -0.138 0.000 0.854 10 D CB 0.083 40.828 40.800 -0.091 0.000 1.494 10 D HN -0.053 nan 8.370 nan 0.000 0.540 11 L N 2.167 123.259 121.223 -0.218 0.000 2.467 11 L HA 0.351 4.691 4.340 -0.000 0.000 0.270 11 L C -0.966 175.804 176.870 -0.167 0.000 1.205 11 L CA -0.809 53.892 54.840 -0.233 0.000 0.828 11 L CB 0.263 42.093 42.059 -0.383 0.000 1.101 11 L HN 0.214 nan 8.230 nan 0.000 0.479 12 P HA 0.039 nan 4.420 nan 0.000 0.261 12 P C 0.416 177.667 177.300 -0.082 0.000 1.268 12 P CA 0.323 63.360 63.100 -0.105 0.000 0.833 12 P CB 0.449 32.111 31.700 -0.064 0.000 1.231 13 E N 0.318 120.474 120.200 -0.073 0.000 2.152 13 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 13 E C 0.323 176.899 176.600 -0.040 0.000 0.983 13 E CA 1.065 57.436 56.400 -0.048 0.000 0.818 13 E CB -0.228 29.450 29.700 -0.036 0.000 0.758 13 E HN 0.261 nan 8.360 nan 0.000 0.467 14 D N 0.415 120.766 120.400 -0.081 0.000 2.421 14 D HA 0.284 4.924 4.640 -0.000 0.000 0.254 14 D C -0.636 175.507 176.300 -0.261 0.000 1.238 14 D CA -0.495 53.438 54.000 -0.113 0.000 0.919 14 D CB 0.358 41.097 40.800 -0.103 0.000 1.152 14 D HN 0.016 nan 8.370 nan 0.000 0.552 15 I N -0.739 119.670 120.570 -0.269 0.000 2.957 15 I HA 0.648 4.818 4.170 -0.000 0.000 0.310 15 I C -1.282 174.601 176.117 -0.391 0.000 1.063 15 I CA -1.002 60.118 61.300 -0.300 0.000 1.033 15 I CB 1.898 39.811 38.000 -0.145 0.000 1.230 15 I HN -0.018 nan 8.210 nan 0.000 0.447 16 Y N 2.513 122.763 120.300 -0.082 0.000 2.387 16 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 16 Y C -0.179 175.642 175.900 -0.132 0.000 1.067 16 Y CA -1.065 56.974 58.100 -0.102 0.000 1.114 16 Y CB 2.082 40.483 38.460 -0.098 0.000 1.208 16 Y HN 0.275 nan 8.280 nan 0.000 0.458 17 V N 4.141 124.063 119.914 0.013 0.000 2.409 17 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 17 V C -0.588 175.372 176.094 -0.224 0.000 1.020 17 V CA -1.057 61.163 62.300 -0.133 0.000 0.848 17 V CB 1.650 33.404 31.823 -0.116 0.000 0.990 17 V HN 0.524 nan 8.190 nan 0.000 0.430 18 V N 6.257 125.895 119.914 -0.460 0.000 2.455 18 V HA 0.295 4.415 4.120 -0.000 0.000 0.273 18 V C 0.252 176.093 176.094 -0.422 0.000 1.045 18 V CA -0.343 61.641 62.300 -0.527 0.000 0.976 18 V CB 1.033 32.313 31.823 -0.905 0.000 0.993 18 V HN 0.532 nan 8.190 nan 0.000 0.475 19 I N 4.799 125.238 120.570 -0.218 0.000 2.395 19 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 19 I C 1.124 177.203 176.117 -0.063 0.000 1.023 19 I CA 0.290 61.514 61.300 -0.127 0.000 1.350 19 I CB 1.075 39.028 38.000 -0.079 0.000 1.409 19 I HN 0.750 nan 8.210 nan 0.000 0.507 20 E N 5.088 125.285 120.200 -0.005 0.000 2.290 20 E HA 0.308 4.658 4.350 -0.000 0.000 0.199 20 E C -0.161 176.506 176.600 0.111 0.000 0.912 20 E CA 0.493 56.941 56.400 0.081 0.000 0.924 20 E CB 0.823 30.620 29.700 0.162 0.000 0.901 20 E HN 0.473 nan 8.360 nan 0.000 0.487 21 I N 2.150 122.762 120.570 0.071 0.000 2.499 21 I HA 0.304 4.473 4.170 -0.000 0.000 0.288 21 I C -2.647 173.487 176.117 0.029 0.000 1.048 21 I CA -2.718 58.619 61.300 0.062 0.000 1.062 21 I CB 2.185 40.107 38.000 -0.130 0.000 1.238 21 I HN -0.228 nan 8.210 nan 0.000 0.426 22 P HA 0.193 nan 4.420 nan 0.000 0.274 22 P C -0.451 176.899 177.300 0.083 0.000 1.237 22 P CA -0.376 62.762 63.100 0.063 0.000 0.793 22 P CB 0.658 32.399 31.700 0.068 0.000 0.977 23 A N 2.245 125.114 122.820 0.082 0.000 2.531 23 A HA 0.131 4.451 4.320 -0.000 0.000 0.236 23 A C 0.965 178.591 177.584 0.070 0.000 1.062 23 A CA 0.476 52.578 52.037 0.109 0.000 0.760 23 A CB -1.225 17.826 19.000 0.084 0.000 0.995 23 A HN 0.739 nan 8.150 nan 0.000 0.501 24 N N -1.616 117.129 118.700 0.075 0.000 2.754 24 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 24 N C -0.175 175.243 175.510 -0.153 0.000 1.093 24 N CA 1.249 54.125 53.050 -0.290 0.000 0.699 24 N CB -1.431 36.826 38.487 -0.383 0.000 1.016 24 N HN 1.280 nan 8.380 nan 0.000 0.552 25 A N -0.598 122.254 122.820 0.052 0.000 2.261 25 A HA 0.589 4.909 4.320 -0.000 0.000 0.323 25 A C -0.046 177.626 177.584 0.147 0.000 1.107 25 A CA -0.471 51.624 52.037 0.097 0.000 0.883 25 A CB 0.527 19.612 19.000 0.142 0.000 1.251 25 A HN 0.300 nan 8.150 nan 0.000 0.502 26 D N 1.132 121.618 120.400 0.143 0.000 2.419 26 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 26 D C -1.951 174.468 176.300 0.198 0.000 1.165 26 D CA -0.448 53.648 54.000 0.161 0.000 0.882 26 D CB 0.251 41.139 40.800 0.147 0.000 1.201 26 D HN 0.250 nan 8.370 nan 0.000 0.443 27 P HA 0.198 nan 4.420 nan 0.000 0.218 27 P C -0.419 176.987 177.300 0.175 0.000 1.793 27 P CA 0.020 63.255 63.100 0.224 0.000 0.941 27 P CB -0.423 31.404 31.700 0.211 0.000 1.919 28 I N 1.221 121.837 120.570 0.076 0.000 2.328 28 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 28 I C 0.911 176.867 176.117 -0.269 0.000 1.012 28 I CA -0.740 60.429 61.300 -0.218 0.000 1.195 28 I CB 1.472 39.224 38.000 -0.413 0.000 1.350 28 I HN -0.226 nan 8.210 nan 0.000 0.464 29 K N 7.403 127.670 120.400 -0.222 0.000 2.183 29 K HA 0.211 4.531 4.320 -0.000 0.000 0.272 29 K C -1.040 175.492 176.600 -0.113 0.000 1.113 29 K CA -0.303 55.962 56.287 -0.036 0.000 0.949 29 K CB -0.087 32.471 32.500 0.096 0.000 1.365 29 K HN 0.307 nan 8.250 nan 0.000 0.420 30 Y N 1.307 121.636 120.300 0.048 0.000 2.336 30 Y HA 0.158 4.708 4.550 -0.000 0.000 0.331 30 Y C 0.667 176.620 175.900 0.088 0.000 1.211 30 Y CA 0.138 58.270 58.100 0.053 0.000 1.346 30 Y CB 0.907 39.398 38.460 0.051 0.000 1.271 30 Y HN 0.384 nan 8.280 nan 0.000 0.538 31 E N 2.351 122.713 120.200 0.270 0.000 2.308 31 E HA 0.349 4.698 4.350 -0.000 0.000 0.275 31 E C -1.280 175.413 176.600 0.155 0.000 0.890 31 E CA -0.897 55.604 56.400 0.168 0.000 0.754 31 E CB 2.164 31.914 29.700 0.084 0.000 1.207 31 E HN 0.340 nan 8.360 nan 0.000 0.426 32 I N 2.453 123.086 120.570 0.107 0.000 2.533 32 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 32 I C 0.493 176.579 176.117 -0.051 0.000 1.109 32 I CA 0.115 61.467 61.300 0.086 0.000 1.412 32 I CB 0.111 38.205 38.000 0.157 0.000 1.396 32 I HN 0.597 nan 8.210 nan 0.000 0.543 33 D N 6.963 127.331 120.400 -0.054 0.000 2.371 33 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 33 D C 1.088 177.305 176.300 -0.138 0.000 1.193 33 D CA -0.225 53.632 54.000 -0.238 0.000 0.881 33 D CB 1.138 41.642 40.800 -0.493 0.000 1.143 33 D HN 0.590 nan 8.370 nan 0.000 0.473 34 K N 3.410 123.714 120.400 -0.160 0.000 2.211 34 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 34 K C 1.267 177.826 176.600 -0.068 0.000 1.050 34 K CA 0.768 56.988 56.287 -0.112 0.000 0.945 34 K CB 0.256 32.681 32.500 -0.124 0.000 0.732 34 K HN 0.240 nan 8.250 nan 0.000 0.451 35 E N 1.227 121.378 120.200 -0.081 0.000 2.046 35 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 35 E C 2.159 178.755 176.600 -0.007 0.000 0.982 35 E CA 1.808 58.182 56.400 -0.043 0.000 0.800 35 E CB 0.041 29.708 29.700 -0.054 0.000 0.756 35 E HN 0.550 nan 8.360 nan 0.000 0.449 36 S N -1.639 114.068 115.700 0.011 0.000 2.503 36 S HA 0.228 4.698 4.470 -0.000 0.000 0.215 36 S C 1.649 176.291 174.600 0.069 0.000 1.003 36 S CA 0.722 58.962 58.200 0.065 0.000 0.910 36 S CB 0.762 64.055 63.200 0.155 0.000 0.790 36 S HN 0.300 nan 8.310 nan 0.000 0.514 37 G N 1.282 110.115 108.800 0.055 0.000 2.184 37 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.264 37 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.264 37 G C 0.293 175.253 174.900 0.101 0.000 0.975 37 G CA 0.139 45.276 45.100 0.063 0.000 0.642 37 G HN 1.262 nan 8.290 nan 0.000 0.536 38 A N -0.516 122.407 122.820 0.172 0.000 2.304 38 A HA 0.765 5.085 4.320 -0.000 0.000 0.271 38 A C 0.224 177.982 177.584 0.290 0.000 1.091 38 A CA -0.293 51.867 52.037 0.205 0.000 0.812 38 A CB 0.899 20.044 19.000 0.241 0.000 1.056 38 A HN 1.194 nan 8.150 nan 0.000 0.489 39 L N 1.959 123.285 121.223 0.171 0.000 2.325 39 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 39 L C -1.205 175.820 176.870 0.258 0.000 1.089 39 L CA 0.390 55.336 54.840 0.176 0.000 0.836 39 L CB -0.612 41.428 42.059 -0.031 0.000 1.184 39 L HN 0.503 nan 8.230 nan 0.000 0.444 40 F N 3.694 123.711 119.950 0.112 0.000 2.425 40 F HA 0.413 4.940 4.527 -0.000 0.000 0.331 40 F C 0.209 176.100 175.800 0.152 0.000 1.085 40 F CA -0.797 57.270 58.000 0.111 0.000 1.028 40 F CB 1.464 40.494 39.000 0.051 0.000 1.177 40 F HN -0.009 nan 8.300 nan 0.000 0.487 41 V N 2.855 122.891 119.914 0.203 0.000 2.415 41 V HA -0.019 4.101 4.120 -0.000 0.000 0.267 41 V C 0.642 176.711 176.094 -0.041 0.000 1.042 41 V CA 0.024 62.285 62.300 -0.065 0.000 1.000 41 V CB 0.626 32.273 31.823 -0.294 0.000 1.015 41 V HN 0.827 nan 8.190 nan 0.000 0.478 42 D N 4.267 124.635 120.400 -0.054 0.000 2.103 42 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 42 D C 0.947 177.194 176.300 -0.088 0.000 0.978 42 D CA 1.092 55.077 54.000 -0.025 0.000 0.829 42 D CB 0.390 41.200 40.800 0.016 0.000 0.981 42 D HN 0.743 nan 8.370 nan 0.000 0.464 43 R N -2.088 118.292 120.500 -0.200 0.000 2.728 43 R HA 0.239 4.579 4.340 -0.000 0.000 0.274 43 R C -1.556 174.514 176.300 -0.384 0.000 1.032 43 R CA -0.819 55.161 56.100 -0.199 0.000 0.866 43 R CB -0.090 30.184 30.300 -0.043 0.000 1.263 43 R HN -0.139 nan 8.270 nan 0.000 0.475 44 F N 1.826 121.774 119.950 -0.004 0.000 2.390 44 F HA 0.397 4.923 4.527 -0.000 0.000 0.361 44 F C 0.925 176.735 175.800 0.017 0.000 1.124 44 F CA -0.560 57.439 58.000 -0.002 0.000 1.149 44 F CB 1.228 40.226 39.000 -0.003 0.000 1.160 44 F HN 0.267 nan 8.300 nan 0.000 0.501 45 M N 2.062 121.754 119.600 0.153 0.000 2.248 45 M HA 0.020 4.500 4.480 -0.000 0.000 0.337 45 M C 1.428 177.787 176.300 0.099 0.000 1.121 45 M CA 0.268 55.633 55.300 0.109 0.000 1.155 45 M CB 0.949 33.629 32.600 0.134 0.000 1.514 45 M HN 0.768 nan 8.290 nan 0.000 0.452 46 S N -0.625 115.100 115.700 0.042 0.000 2.486 46 S HA 0.033 4.503 4.470 -0.000 0.000 0.220 46 S C 0.757 175.369 174.600 0.020 0.000 1.011 46 S CA 0.241 58.460 58.200 0.032 0.000 0.921 46 S CB -0.497 62.707 63.200 0.006 0.000 0.785 46 S HN 0.817 nan 8.310 nan 0.000 0.517 47 T N 0.094 114.650 114.554 0.004 0.000 2.899 47 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 47 T C 0.192 174.917 174.700 0.041 0.000 1.004 47 T CA -0.351 61.749 62.100 0.001 0.000 1.043 47 T CB 1.383 70.225 68.868 -0.044 0.000 1.013 47 T HN 0.324 nan 8.240 nan 0.000 0.518 48 A N 3.145 125.991 122.820 0.044 0.000 3.091 48 A HA 0.552 4.871 4.320 -0.000 0.000 0.264 48 A C 0.214 177.858 177.584 0.100 0.000 1.673 48 A CA -0.656 51.430 52.037 0.081 0.000 1.362 48 A CB -1.073 17.969 19.000 0.070 0.000 1.137 48 A HN 0.833 nan 8.150 nan 0.000 0.617 49 M N 0.723 120.395 119.600 0.120 0.000 2.619 49 M HA 0.719 5.199 4.480 -0.000 0.000 0.297 49 M C -0.896 175.558 176.300 0.257 0.000 1.229 49 M CA -0.676 54.689 55.300 0.109 0.000 0.860 49 M CB 2.344 34.960 32.600 0.027 0.000 1.741 49 M HN 0.541 nan 8.290 nan 0.000 0.462 50 F N -1.038 119.024 119.950 0.187 0.000 2.603 50 F HA 0.693 5.220 4.527 -0.000 0.000 0.317 50 F C -1.537 174.072 175.800 -0.317 0.000 1.066 50 F CA -1.390 56.648 58.000 0.064 0.000 0.941 50 F CB 0.566 39.606 39.000 0.067 0.000 1.291 50 F HN 0.355 nan 8.300 nan 0.000 0.472 51 Y N 2.256 122.385 120.300 -0.285 0.000 2.465 51 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 51 Y C -1.664 174.100 175.900 -0.227 0.000 1.102 51 Y CA -1.326 56.310 58.100 -0.772 0.000 1.358 51 Y CB 0.530 38.694 38.460 -0.493 0.000 1.213 51 Y HN 0.442 nan 8.280 nan 0.000 0.525 52 P HA -0.039 nan 4.420 nan 0.000 0.226 52 P C -0.454 176.925 177.300 0.132 0.000 1.153 52 P CA 1.018 64.159 63.100 0.067 0.000 0.777 52 P CB 0.327 32.031 31.700 0.006 0.000 0.794 53 C N -1.874 117.499 119.300 0.123 0.000 3.080 53 C HA 0.352 4.812 4.460 -0.000 0.000 0.307 53 C C 0.088 175.157 174.990 0.132 0.000 1.311 53 C CA -1.083 58.011 59.018 0.127 0.000 1.533 53 C CB 0.892 28.715 27.740 0.138 0.000 1.970 53 C HN 0.055 nan 8.230 nan 0.000 0.467 54 N N 0.436 119.192 118.700 0.092 0.000 2.395 54 N HA 0.250 4.990 4.740 -0.000 0.000 0.246 54 N C -1.113 174.471 175.510 0.123 0.000 1.246 54 N CA 0.286 53.380 53.050 0.074 0.000 0.879 54 N CB 0.202 38.707 38.487 0.031 0.000 1.098 54 N HN 0.697 nan 8.380 nan 0.000 0.444 55 Y N -0.130 120.107 120.300 -0.105 0.000 2.406 55 Y HA 0.696 5.246 4.550 -0.000 0.000 0.340 55 Y C 0.237 176.097 175.900 -0.068 0.000 0.975 55 Y CA -0.353 57.680 58.100 -0.112 0.000 1.056 55 Y CB 1.267 39.510 38.460 -0.361 0.000 1.210 55 Y HN 0.613 nan 8.280 nan 0.000 0.448 56 G N 3.090 111.580 108.800 -0.517 0.000 2.604 56 G HA2 0.409 4.369 3.960 -0.000 0.000 0.242 56 G HA3 0.409 4.369 3.960 -0.000 0.000 0.242 56 G C -2.022 172.711 174.900 -0.277 0.000 1.208 56 G CA -0.100 44.797 45.100 -0.339 0.000 0.912 56 G HN 0.878 nan 8.290 nan 0.000 0.502 57 Y N -1.460 118.706 120.300 -0.224 0.000 2.670 57 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 57 Y C -1.049 174.799 175.900 -0.087 0.000 1.185 57 Y CA -1.692 56.310 58.100 -0.164 0.000 1.053 57 Y CB 1.043 39.417 38.460 -0.142 0.000 1.298 57 Y HN 0.501 nan 8.280 nan 0.000 0.459 58 I N 2.950 123.580 120.570 0.099 0.000 2.304 58 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 58 I C -0.165 176.082 176.117 0.218 0.000 1.018 58 I CA -0.544 60.795 61.300 0.066 0.000 1.260 58 I CB 0.897 38.940 38.000 0.071 0.000 1.390 58 I HN 0.600 nan 8.210 nan 0.000 0.475 59 N N 4.162 122.936 118.700 0.125 0.000 2.381 59 N HA 0.008 4.748 4.740 -0.000 0.000 0.241 59 N C 0.203 175.788 175.510 0.124 0.000 1.279 59 N CA 0.597 53.715 53.050 0.114 0.000 0.896 59 N CB 0.082 38.499 38.487 -0.118 0.000 1.118 59 N HN 0.607 nan 8.380 nan 0.000 0.438 60 H N -2.427 116.749 119.070 0.178 0.000 2.862 60 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 60 H C -0.496 174.922 175.328 0.150 0.000 1.211 60 H CA 0.969 57.098 56.048 0.135 0.000 1.140 60 H CB -1.934 27.939 29.762 0.185 0.000 1.341 60 H HN 0.662 nan 8.280 nan 0.000 0.392 61 T N -1.769 112.911 114.554 0.210 0.000 2.916 61 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 61 T C -0.673 174.063 174.700 0.061 0.000 1.055 61 T CA -1.150 61.041 62.100 0.152 0.000 1.009 61 T CB 2.867 71.843 68.868 0.181 0.000 1.118 61 T HN 0.147 nan 8.240 nan 0.000 0.497 62 L N 1.524 122.765 121.223 0.031 0.000 2.491 62 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 62 L C -0.243 176.626 176.870 -0.001 0.000 0.971 62 L CA -0.095 54.743 54.840 -0.003 0.000 0.857 62 L CB 1.827 43.874 42.059 -0.021 0.000 1.226 62 L HN 0.908 nan 8.230 nan 0.000 0.408 63 S N 3.414 119.109 115.700 -0.009 0.000 2.661 63 S HA 0.445 4.915 4.470 -0.000 0.000 0.265 63 S C 1.295 175.883 174.600 -0.021 0.000 1.225 63 S CA -0.536 57.658 58.200 -0.011 0.000 0.986 63 S CB 0.929 64.121 63.200 -0.014 0.000 1.008 63 S HN 0.708 nan 8.310 nan 0.000 0.565 64 L N 1.236 122.446 121.223 -0.022 0.000 2.362 64 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 64 L C 1.779 178.629 176.870 -0.034 0.000 1.134 64 L CA 0.797 55.621 54.840 -0.026 0.000 0.807 64 L CB -0.482 41.562 42.059 -0.024 0.000 0.927 64 L HN 0.667 nan 8.230 nan 0.000 0.447 65 D N -0.341 120.037 120.400 -0.038 0.000 2.363 65 D HA -0.031 4.609 4.640 -0.000 0.000 0.226 65 D C 1.499 177.771 176.300 -0.046 0.000 1.020 65 D CA 0.860 54.833 54.000 -0.045 0.000 0.892 65 D CB 0.124 40.897 40.800 -0.045 0.000 0.900 65 D HN 0.250 nan 8.370 nan 0.000 0.531 66 G N -0.274 108.499 108.800 -0.045 0.000 2.175 66 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 66 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 66 G C -0.276 174.584 174.900 -0.067 0.000 0.982 66 G CA 0.220 45.289 45.100 -0.052 0.000 0.641 66 G HN 0.463 nan 8.290 nan 0.000 0.527 67 D N 0.607 120.965 120.400 -0.069 0.000 2.414 67 D HA 0.593 5.233 4.640 -0.000 0.000 0.241 67 D C -2.309 173.935 176.300 -0.093 0.000 1.008 67 D CA -1.521 52.416 54.000 -0.105 0.000 1.001 67 D CB 1.850 42.586 40.800 -0.106 0.000 1.277 67 D HN 0.039 nan 8.370 nan 0.000 0.538 68 P HA -0.014 nan 4.420 nan 0.000 0.270 68 P C 0.045 177.343 177.300 -0.003 0.000 1.223 68 P CA -0.408 62.660 63.100 -0.053 0.000 0.785 68 P CB 0.528 32.187 31.700 -0.068 0.000 0.923 69 V N 2.249 122.192 119.914 0.047 0.000 2.740 69 V HA 0.003 4.122 4.120 -0.000 0.000 0.303 69 V C 0.022 176.131 176.094 0.024 0.000 1.054 69 V CA 0.252 62.570 62.300 0.031 0.000 1.106 69 V CB -0.205 31.639 31.823 0.035 0.000 0.957 69 V HN 0.448 nan 8.190 nan 0.000 0.486 70 D N 5.090 125.481 120.400 -0.014 0.000 2.264 70 D HA 0.461 5.101 4.640 -0.000 0.000 0.250 70 D C -0.500 175.755 176.300 -0.076 0.000 1.113 70 D CA 0.166 54.115 54.000 -0.085 0.000 0.871 70 D CB 1.695 42.510 40.800 0.024 0.000 1.167 70 D HN 0.369 nan 8.370 nan 0.000 0.447 71 V N 2.605 122.417 119.914 -0.170 0.000 2.760 71 V HA 0.349 4.469 4.120 -0.000 0.000 0.309 71 V C -0.084 176.006 176.094 -0.005 0.000 1.077 71 V CA -0.874 61.392 62.300 -0.057 0.000 0.910 71 V CB 2.015 33.800 31.823 -0.063 0.000 1.008 71 V HN 0.330 nan 8.190 nan 0.000 0.424 72 L N 4.223 125.532 121.223 0.143 0.000 2.295 72 L HA 0.691 5.031 4.340 -0.000 0.000 0.285 72 L C -0.669 176.255 176.870 0.090 0.000 1.035 72 L CA -0.627 54.337 54.840 0.208 0.000 0.806 72 L CB 1.804 44.042 42.059 0.298 0.000 1.214 72 L HN 0.412 nan 8.230 nan 0.000 0.426 73 V N 4.386 124.330 119.914 0.051 0.000 2.380 73 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 73 V C -2.198 173.869 176.094 -0.044 0.000 1.015 73 V CA -1.559 60.723 62.300 -0.030 0.000 0.834 73 V CB 1.531 33.319 31.823 -0.059 0.000 1.009 73 V HN 0.572 nan 8.190 nan 0.000 0.428 74 P HA 0.371 nan 4.420 nan 0.000 0.276 74 P C -0.344 176.849 177.300 -0.180 0.000 1.230 74 P CA 0.194 63.258 63.100 -0.060 0.000 0.776 74 P CB 1.341 33.043 31.700 0.004 0.000 0.888 75 T N -1.011 113.534 114.554 -0.015 0.000 2.864 75 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 75 T C -1.995 172.753 174.700 0.080 0.000 1.166 75 T CA -1.679 60.445 62.100 0.040 0.000 1.007 75 T CB 1.142 70.025 68.868 0.024 0.000 1.219 75 T HN 0.122 nan 8.240 nan 0.000 0.506 76 P HA 0.111 nan 4.420 nan 0.000 0.221 76 P C -0.665 176.203 177.300 -0.720 0.000 1.150 76 P CA 0.856 63.785 63.100 -0.284 0.000 0.800 76 P CB -0.091 31.463 31.700 -0.243 0.000 0.787 77 Y N -1.383 118.957 120.300 0.067 0.000 2.504 77 Y HA 0.437 4.987 4.550 -0.000 0.000 0.344 77 Y C -2.418 173.502 175.900 0.032 0.000 1.023 77 Y CA -3.030 55.095 58.100 0.040 0.000 1.020 77 Y CB 0.840 39.318 38.460 0.030 0.000 1.282 77 Y HN -0.274 nan 8.280 nan 0.000 0.454 78 P HA 0.137 nan 4.420 nan 0.000 0.269 78 P C -0.630 176.721 177.300 0.085 0.000 1.209 78 P CA 0.069 63.225 63.100 0.093 0.000 0.776 78 P CB 0.650 32.392 31.700 0.071 0.000 0.876 79 L N 1.647 122.902 121.223 0.054 0.000 2.399 79 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 79 L C 0.954 177.832 176.870 0.013 0.000 1.089 79 L CA -0.777 54.081 54.840 0.030 0.000 0.802 79 L CB 0.638 42.704 42.059 0.011 0.000 1.180 79 L HN 0.393 nan 8.230 nan 0.000 0.454 80 Q N 2.298 122.094 119.800 -0.006 0.000 2.304 80 Q HA 0.245 4.585 4.340 -0.000 0.000 0.260 80 Q C -2.337 173.634 176.000 -0.049 0.000 0.965 80 Q CA -1.602 54.185 55.803 -0.026 0.000 0.898 80 Q CB 1.267 29.985 28.738 -0.034 0.000 1.196 80 Q HN 0.228 nan 8.270 nan 0.000 0.402 81 P HA 0.025 nan 4.420 nan 0.000 0.264 81 P C 0.128 177.361 177.300 -0.113 0.000 1.193 81 P CA 1.204 64.236 63.100 -0.113 0.000 0.763 81 P CB 0.659 32.215 31.700 -0.240 0.000 0.810 82 G N 1.698 110.445 108.800 -0.088 0.000 2.195 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 82 G C 0.409 175.260 174.900 -0.082 0.000 0.984 82 G CA 0.264 45.319 45.100 -0.075 0.000 0.633 82 G HN 0.780 nan 8.290 nan 0.000 0.525 83 S N -0.819 114.832 115.700 -0.082 0.000 2.645 83 S HA 0.765 5.235 4.470 -0.000 0.000 0.266 83 S C -0.035 174.501 174.600 -0.106 0.000 1.258 83 S CA -0.065 58.086 58.200 -0.082 0.000 0.990 83 S CB 2.505 65.669 63.200 -0.059 0.000 0.967 83 S HN 1.125 nan 8.310 nan 0.000 0.556 84 V N 0.890 120.740 119.914 -0.107 0.000 2.588 84 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 84 V C -0.016 176.041 176.094 -0.061 0.000 1.042 84 V CA -0.562 61.665 62.300 -0.122 0.000 0.877 84 V CB 1.640 33.349 31.823 -0.190 0.000 0.996 84 V HN 1.056 nan 8.190 nan 0.000 0.425 85 T N 4.522 119.066 114.554 -0.017 0.000 2.848 85 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 85 T C -0.355 174.414 174.700 0.114 0.000 0.995 85 T CA -0.616 61.505 62.100 0.034 0.000 0.970 85 T CB 1.073 69.940 68.868 -0.003 0.000 0.976 85 T HN 0.733 nan 8.240 nan 0.000 0.441 86 R N 3.192 123.786 120.500 0.158 0.000 2.442 86 R HA 0.539 4.879 4.340 -0.000 0.000 0.291 86 R C -0.276 176.043 176.300 0.031 0.000 1.069 86 R CA -0.206 55.940 56.100 0.078 0.000 1.022 86 R CB -0.421 29.890 30.300 0.018 0.000 0.976 86 R HN 0.855 nan 8.270 nan 0.000 0.443 87 C N 1.803 121.094 119.300 -0.015 0.000 3.340 87 C HA 0.702 5.162 4.460 -0.000 0.000 0.333 87 C C -0.965 174.032 174.990 0.013 0.000 1.464 87 C CA -1.271 57.751 59.018 0.007 0.000 1.337 87 C CB 1.680 29.395 27.740 -0.042 0.000 1.740 87 C HN 0.967 nan 8.230 nan 0.000 0.450 88 R N 1.321 121.815 120.500 -0.011 0.000 2.502 88 R HA 0.619 4.959 4.340 -0.000 0.000 0.300 88 R C -2.967 173.313 176.300 -0.033 0.000 0.984 88 R CA -1.154 54.933 56.100 -0.021 0.000 0.882 88 R CB 2.322 32.596 30.300 -0.044 0.000 1.180 88 R HN 0.714 nan 8.270 nan 0.000 0.444 89 P HA 0.021 nan 4.420 nan 0.000 0.275 89 P C 0.222 177.518 177.300 -0.006 0.000 1.227 89 P CA -0.117 62.976 63.100 -0.011 0.000 0.781 89 P CB 1.552 33.248 31.700 -0.008 0.000 0.906 90 V N -0.590 119.330 119.914 0.010 0.000 3.411 90 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 90 V C 0.403 176.522 176.094 0.042 0.000 1.543 90 V CA 0.612 62.917 62.300 0.008 0.000 1.028 90 V CB 0.204 32.016 31.823 -0.018 0.000 0.840 90 V HN 0.751 nan 8.190 nan 0.000 0.435 91 G N -0.837 108.018 108.800 0.092 0.000 2.349 91 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 91 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 91 G C -2.066 172.973 174.900 0.233 0.000 1.380 91 G CA 0.102 45.307 45.100 0.175 0.000 0.811 91 G HN 1.021 nan 8.290 nan 0.000 0.519 92 V N -0.279 119.811 119.914 0.293 0.000 2.891 92 V HA 0.720 4.840 4.120 -0.000 0.000 0.304 92 V C -1.625 174.443 176.094 -0.044 0.000 1.171 92 V CA -0.838 61.540 62.300 0.131 0.000 0.943 92 V CB 1.783 33.632 31.823 0.043 0.000 1.037 92 V HN 1.151 nan 8.190 nan 0.000 0.427 93 L N 6.721 127.691 121.223 -0.422 0.000 2.255 93 L HA 0.563 4.902 4.340 -0.000 0.000 0.289 93 L C 0.105 176.718 176.870 -0.427 0.000 1.046 93 L CA 0.186 54.532 54.840 -0.824 0.000 0.816 93 L CB 0.853 42.152 42.059 -1.266 0.000 1.197 93 L HN 0.609 nan 8.230 nan 0.000 0.427 94 K N 7.014 127.229 120.400 -0.308 0.000 2.249 94 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 94 K C -0.541 175.949 176.600 -0.183 0.000 1.033 94 K CA -0.197 55.978 56.287 -0.186 0.000 0.946 94 K CB 1.139 33.575 32.500 -0.106 0.000 1.005 94 K HN 0.869 nan 8.250 nan 0.000 0.469 95 M N -0.815 118.702 119.600 -0.140 0.000 2.643 95 M HA 0.318 4.798 4.480 -0.000 0.000 0.276 95 M C -1.254 175.008 176.300 -0.063 0.000 1.200 95 M CA -0.801 54.441 55.300 -0.097 0.000 0.863 95 M CB 2.015 34.542 32.600 -0.123 0.000 1.711 95 M HN 0.158 nan 8.290 nan 0.000 0.492 96 T N 1.636 116.180 114.554 -0.016 0.000 2.823 96 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 96 T C -0.981 173.667 174.700 -0.086 0.000 0.998 96 T CA -0.326 61.761 62.100 -0.023 0.000 0.994 96 T CB 1.425 70.329 68.868 0.059 0.000 0.960 96 T HN 0.823 nan 8.240 nan 0.000 0.448 97 D N 0.592 120.828 120.400 -0.272 0.000 2.723 97 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 97 D C 1.239 176.869 176.300 -1.117 0.000 1.134 97 D CA -0.673 52.968 54.000 -0.598 0.000 1.099 97 D CB 0.238 40.842 40.800 -0.325 0.000 1.287 97 D HN 0.424 nan 8.370 nan 0.000 0.634 98 E N -0.345 119.066 120.200 -1.314 0.000 2.333 98 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 98 E C 1.078 177.385 176.600 -0.489 0.000 1.007 98 E CA 1.241 56.915 56.400 -1.210 0.000 0.845 98 E CB -0.325 28.865 29.700 -0.851 0.000 0.766 98 E HN 0.442 nan 8.360 nan 0.000 0.507 99 A N 0.483 123.080 122.820 -0.372 0.000 2.390 99 A HA 0.566 4.886 4.320 -0.000 0.000 0.232 99 A C 0.974 178.474 177.584 -0.141 0.000 1.233 99 A CA 0.524 52.448 52.037 -0.189 0.000 0.907 99 A CB 0.460 19.373 19.000 -0.145 0.000 0.967 99 A HN 0.525 nan 8.150 nan 0.000 0.512 100 G N -0.398 108.303 108.800 -0.166 0.000 2.316 100 G HA2 0.203 4.163 3.960 -0.000 0.000 0.349 100 G HA3 0.203 4.163 3.960 -0.000 0.000 0.349 100 G C -0.866 173.986 174.900 -0.080 0.000 1.274 100 G CA -0.275 44.775 45.100 -0.084 0.000 1.018 100 G HN 0.470 nan 8.290 nan 0.000 0.486 101 E N 0.161 120.333 120.200 -0.046 0.000 2.376 101 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 101 E C -0.697 175.869 176.600 -0.057 0.000 1.009 101 E CA 0.361 56.733 56.400 -0.046 0.000 0.902 101 E CB 1.093 30.776 29.700 -0.030 0.000 0.972 101 E HN 0.620 nan 8.360 nan 0.000 0.439 102 D N 3.235 123.592 120.400 -0.071 0.000 2.584 102 D HA 0.301 4.941 4.640 -0.000 0.000 0.238 102 D C -1.206 175.032 176.300 -0.103 0.000 1.302 102 D CA -0.209 53.749 54.000 -0.070 0.000 0.884 102 D CB 0.308 41.070 40.800 -0.063 0.000 1.456 102 D HN 0.539 nan 8.370 nan 0.000 0.528 103 A N 2.717 125.480 122.820 -0.096 0.000 2.406 103 A HA 0.511 4.831 4.320 -0.000 0.000 0.243 103 A C 0.057 177.554 177.584 -0.146 0.000 1.082 103 A CA -0.061 51.898 52.037 -0.130 0.000 0.786 103 A CB 0.486 19.434 19.000 -0.087 0.000 1.029 103 A HN 0.263 nan 8.150 nan 0.000 0.495 104 K N 2.043 122.317 120.400 -0.210 0.000 2.521 104 K HA 0.393 4.713 4.320 -0.000 0.000 0.248 104 K C -1.272 175.287 176.600 -0.069 0.000 0.978 104 K CA -0.454 55.727 56.287 -0.177 0.000 0.947 104 K CB 1.127 33.376 32.500 -0.419 0.000 1.165 104 K HN 0.480 nan 8.250 nan 0.000 0.445 105 L N 1.687 122.910 121.223 0.001 0.000 2.452 105 L HA 0.247 4.587 4.340 -0.000 0.000 0.267 105 L C 0.179 177.114 176.870 0.108 0.000 1.188 105 L CA -0.218 54.651 54.840 0.048 0.000 0.821 105 L CB 0.665 42.740 42.059 0.027 0.000 1.102 105 L HN 0.200 nan 8.230 nan 0.000 0.470 106 V N 1.690 121.692 119.914 0.147 0.000 2.448 106 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 106 V C -0.143 175.987 176.094 0.060 0.000 1.025 106 V CA -0.644 61.740 62.300 0.140 0.000 0.859 106 V CB 1.331 33.282 31.823 0.214 0.000 0.988 106 V HN 0.861 nan 8.190 nan 0.000 0.431 107 A N 4.469 127.297 122.820 0.013 0.000 2.393 107 A HA 0.905 5.225 4.320 -0.000 0.000 0.306 107 A C -0.614 176.916 177.584 -0.090 0.000 1.050 107 A CA -0.604 51.415 52.037 -0.030 0.000 0.724 107 A CB 1.941 20.921 19.000 -0.033 0.000 1.248 107 A HN 1.288 nan 8.150 nan 0.000 0.424 108 V N -0.370 119.470 119.914 -0.124 0.000 2.834 108 V HA 0.726 4.846 4.120 -0.000 0.000 0.313 108 V C -2.847 173.114 176.094 -0.223 0.000 1.060 108 V CA -2.803 59.336 62.300 -0.268 0.000 0.989 108 V CB 1.078 32.764 31.823 -0.227 0.000 1.041 108 V HN 0.631 nan 8.190 nan 0.000 0.459 109 P HA 0.016 nan 4.420 nan 0.000 0.264 109 P C -0.174 177.134 177.300 0.014 0.000 1.183 109 P CA 0.455 63.488 63.100 -0.112 0.000 0.763 109 P CB -0.004 31.637 31.700 -0.099 0.000 0.807 110 H N 2.355 121.406 119.070 -0.031 0.000 2.871 110 H HA -0.021 4.535 4.556 -0.000 0.000 0.355 110 H C 1.489 176.832 175.328 0.025 0.000 1.092 110 H CA 0.879 56.919 56.048 -0.014 0.000 1.420 110 H CB 0.813 30.556 29.762 -0.031 0.000 1.400 110 H HN 0.319 nan 8.280 nan 0.000 0.604 111 S N 2.921 118.458 115.700 -0.272 0.000 2.420 111 S HA -0.130 4.340 4.470 -0.000 0.000 0.237 111 S C 1.766 176.408 174.600 0.070 0.000 1.023 111 S CA 1.190 59.342 58.200 -0.080 0.000 0.991 111 S CB 0.030 63.134 63.200 -0.159 0.000 0.792 111 S HN 0.588 nan 8.310 nan 0.000 0.488 112 K N 0.053 120.586 120.400 0.221 0.000 2.288 112 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 112 K C 1.566 178.252 176.600 0.144 0.000 1.048 112 K CA 0.550 56.957 56.287 0.200 0.000 0.956 112 K CB -0.182 32.458 32.500 0.234 0.000 0.746 112 K HN 0.348 nan 8.250 nan 0.000 0.461 113 L N -0.363 120.955 121.223 0.158 0.000 2.249 113 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 113 L C 0.831 177.772 176.870 0.118 0.000 1.090 113 L CA 0.631 55.543 54.840 0.120 0.000 0.802 113 L CB 0.218 42.346 42.059 0.116 0.000 0.947 113 L HN -0.103 nan 8.230 nan 0.000 0.453 114 S N -2.021 113.756 115.700 0.128 0.000 2.558 114 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 114 S C 0.043 174.711 174.600 0.113 0.000 1.143 114 S CA -0.659 57.620 58.200 0.132 0.000 0.865 114 S CB 0.963 64.284 63.200 0.201 0.000 1.102 114 S HN 0.117 nan 8.310 nan 0.000 0.454 115 K N 1.502 121.948 120.400 0.077 0.000 2.426 115 K HA 0.110 4.430 4.320 -0.000 0.000 0.193 115 K C 1.570 178.199 176.600 0.049 0.000 1.028 115 K CA 0.249 56.569 56.287 0.054 0.000 1.047 115 K CB 0.105 32.623 32.500 0.030 0.000 0.821 115 K HN 0.690 nan 8.250 nan 0.000 0.513 116 E N 0.471 120.683 120.200 0.019 0.000 2.118 116 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 116 E C 0.604 177.080 176.600 -0.207 0.000 0.992 116 E CA 1.327 57.636 56.400 -0.153 0.000 0.804 116 E CB 0.090 29.591 29.700 -0.332 0.000 0.741 116 E HN 0.404 nan 8.360 nan 0.000 0.458 117 Y N -0.001 120.329 120.300 0.050 0.000 2.458 117 Y HA 0.116 4.666 4.550 -0.000 0.000 0.256 117 Y C 1.227 177.066 175.900 -0.102 0.000 1.159 117 Y CA -0.184 57.886 58.100 -0.050 0.000 1.261 117 Y CB 0.505 38.925 38.460 -0.066 0.000 1.119 117 Y HN 0.013 nan 8.280 nan 0.000 0.524 118 D N -0.209 120.244 120.400 0.088 0.000 2.182 118 D HA -0.200 4.439 4.640 -0.000 0.000 0.201 118 D C 2.038 178.354 176.300 0.026 0.000 0.986 118 D CA 1.569 55.589 54.000 0.034 0.000 0.847 118 D CB -0.349 40.471 40.800 0.033 0.000 0.942 118 D HN 0.586 nan 8.370 nan 0.000 0.467 119 H N -0.034 119.028 119.070 -0.013 0.000 2.546 119 H HA 0.022 4.578 4.556 -0.000 0.000 0.277 119 H C 0.652 175.976 175.328 -0.006 0.000 1.004 119 H CA 0.193 56.230 56.048 -0.018 0.000 1.231 119 H CB -0.383 29.358 29.762 -0.035 0.000 1.382 119 H HN 0.136 nan 8.280 nan 0.000 0.580 120 I N 2.909 123.194 120.570 -0.475 0.000 2.294 120 I HA 0.034 4.204 4.170 -0.000 0.000 0.295 120 I C 0.515 176.552 176.117 -0.133 0.000 1.098 120 I CA -0.178 60.925 61.300 -0.327 0.000 1.277 120 I CB 0.972 38.784 38.000 -0.314 0.000 1.434 120 I HN 0.006 nan 8.210 nan 0.000 0.498 121 K N 2.880 123.231 120.400 -0.082 0.000 2.335 121 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 121 K C 0.184 176.763 176.600 -0.036 0.000 1.058 121 K CA 0.377 56.636 56.287 -0.047 0.000 0.988 121 K CB 0.474 32.957 32.500 -0.027 0.000 0.880 121 K HN 0.508 nan 8.250 nan 0.000 0.513 122 D N -1.393 118.984 120.400 -0.039 0.000 2.677 122 D HA 0.037 4.677 4.640 -0.000 0.000 0.298 122 D C 0.333 176.610 176.300 -0.039 0.000 1.250 122 D CA -0.438 53.548 54.000 -0.024 0.000 0.888 122 D CB 1.757 42.550 40.800 -0.011 0.000 1.397 122 D HN -0.261 nan 8.370 nan 0.000 0.461 123 V N 1.627 121.526 119.914 -0.026 0.000 2.515 123 V HA -0.139 3.980 4.120 -0.000 0.000 0.250 123 V C 1.359 177.381 176.094 -0.120 0.000 1.058 123 V CA 1.781 64.042 62.300 -0.065 0.000 1.064 123 V CB -0.503 31.326 31.823 0.010 0.000 0.675 123 V HN 0.417 nan 8.190 nan 0.000 0.461 124 N N 0.682 119.339 118.700 -0.073 0.000 2.453 124 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 124 N C 1.212 176.681 175.510 -0.068 0.000 1.041 124 N CA 1.419 54.426 53.050 -0.072 0.000 0.900 124 N CB -0.310 38.156 38.487 -0.036 0.000 0.961 124 N HN 0.589 nan 8.380 nan 0.000 0.443 125 D N 0.202 120.563 120.400 -0.065 0.000 2.348 125 D HA 0.063 4.703 4.640 -0.000 0.000 0.211 125 D C 0.615 176.873 176.300 -0.070 0.000 0.998 125 D CA 0.014 53.985 54.000 -0.049 0.000 0.873 125 D CB 0.452 41.217 40.800 -0.058 0.000 0.925 125 D HN 0.216 nan 8.370 nan 0.000 0.524 126 L N 1.983 123.138 121.223 -0.113 0.000 2.485 126 L HA 0.121 4.461 4.340 -0.000 0.000 0.275 126 L C -1.997 174.813 176.870 -0.100 0.000 1.207 126 L CA -1.458 53.311 54.840 -0.119 0.000 0.855 126 L CB -0.030 41.905 42.059 -0.208 0.000 1.114 126 L HN -0.285 nan 8.230 nan 0.000 0.485 127 P HA -0.053 nan 4.420 nan 0.000 0.265 127 P C 0.338 177.591 177.300 -0.079 0.000 1.193 127 P CA 0.093 63.170 63.100 -0.038 0.000 0.765 127 P CB 0.570 32.269 31.700 -0.001 0.000 0.823 128 E N 2.273 122.434 120.200 -0.066 0.000 2.110 128 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 128 E C 1.547 178.124 176.600 -0.039 0.000 0.988 128 E CA 0.851 57.207 56.400 -0.073 0.000 0.804 128 E CB -0.202 29.472 29.700 -0.043 0.000 0.745 128 E HN 0.287 nan 8.360 nan 0.000 0.458 129 L N 0.829 122.044 121.223 -0.014 0.000 2.017 129 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 129 L C 2.270 179.156 176.870 0.026 0.000 1.073 129 L CA 1.457 56.302 54.840 0.009 0.000 0.745 129 L CB -0.702 41.365 42.059 0.013 0.000 0.894 129 L HN 0.262 nan 8.230 nan 0.000 0.432 130 L N -0.226 121.008 121.223 0.019 0.000 2.012 130 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 130 L C 2.497 179.409 176.870 0.070 0.000 1.073 130 L CA 1.921 56.789 54.840 0.046 0.000 0.748 130 L CB -0.704 41.377 42.059 0.036 0.000 0.891 130 L HN 0.277 nan 8.230 nan 0.000 0.431 131 K N -0.792 119.584 120.400 -0.039 0.000 2.057 131 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 131 K C 2.059 178.828 176.600 0.281 0.000 1.049 131 K CA 1.300 57.557 56.287 -0.050 0.000 0.931 131 K CB -0.365 31.759 32.500 -0.627 0.000 0.714 131 K HN 0.491 nan 8.250 nan 0.000 0.440 132 A N 1.340 124.260 122.820 0.167 0.000 1.930 132 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 132 A C 2.016 179.734 177.584 0.223 0.000 1.175 132 A CA 1.221 53.383 52.037 0.209 0.000 0.627 132 A CB -0.357 18.711 19.000 0.113 0.000 0.815 132 A HN 0.294 nan 8.150 nan 0.000 0.443 133 Q N -0.496 119.402 119.800 0.164 0.000 2.084 133 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 133 Q C 2.000 178.126 176.000 0.210 0.000 0.978 133 Q CA 1.512 57.399 55.803 0.141 0.000 0.844 133 Q CB -0.317 28.465 28.738 0.074 0.000 0.898 133 Q HN 0.741 nan 8.270 nan 0.000 0.426 134 I N 0.575 121.313 120.570 0.280 0.000 2.179 134 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 134 I C 2.439 178.810 176.117 0.422 0.000 1.088 134 I CA 1.026 62.544 61.300 0.364 0.000 1.357 134 I CB -0.425 37.896 38.000 0.535 0.000 1.051 134 I HN 0.168 nan 8.210 nan 0.000 0.409 135 A N -0.100 122.976 122.820 0.426 0.000 1.908 135 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 135 A C 2.362 180.095 177.584 0.249 0.000 1.181 135 A CA 1.863 54.082 52.037 0.304 0.000 0.627 135 A CB -1.078 18.105 19.000 0.305 0.000 0.818 135 A HN 0.544 nan 8.150 nan 0.000 0.445 136 H N -1.801 117.376 119.070 0.178 0.000 2.357 136 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 136 H C 1.959 177.353 175.328 0.111 0.000 1.082 136 H CA 1.881 58.031 56.048 0.170 0.000 1.342 136 H CB -0.329 29.523 29.762 0.152 0.000 1.389 136 H HN 0.492 nan 8.280 nan 0.000 0.511 137 F N 0.890 120.796 119.950 -0.073 0.000 2.046 137 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 137 F C 2.001 177.488 175.800 -0.522 0.000 1.123 137 F CA 1.790 59.551 58.000 -0.398 0.000 1.199 137 F CB -0.859 37.750 39.000 -0.652 0.000 0.972 137 F HN 0.025 nan 8.300 nan 0.000 0.474 138 F N 0.933 120.786 119.950 -0.161 0.000 2.293 138 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 138 F C 2.331 178.057 175.800 -0.125 0.000 1.086 138 F CA 1.478 59.342 58.000 -0.226 0.000 1.375 138 F CB -0.840 38.098 39.000 -0.103 0.000 1.045 138 F HN 0.077 nan 8.300 nan 0.000 0.516 139 E N -1.258 118.870 120.200 -0.120 0.000 2.150 139 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 139 E C 1.465 177.687 176.600 -0.631 0.000 0.985 139 E CA 1.102 57.285 56.400 -0.362 0.000 0.814 139 E CB -0.057 29.346 29.700 -0.495 0.000 0.752 139 E HN 0.484 nan 8.360 nan 0.000 0.466 140 H N -1.997 116.915 119.070 -0.263 0.000 3.046 140 H HA 0.010 4.565 4.556 -0.000 0.000 0.262 140 H C 1.396 176.555 175.328 -0.282 0.000 1.044 140 H CA 0.316 56.190 56.048 -0.289 0.000 1.209 140 H CB 0.321 29.826 29.762 -0.428 0.000 1.507 140 H HN 0.292 nan 8.280 nan 0.000 0.507 141 Y N 1.777 121.721 120.300 -0.594 0.000 2.421 141 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 141 Y C 1.324 177.014 175.900 -0.349 0.000 1.136 141 Y CA 0.431 58.125 58.100 -0.676 0.000 1.255 141 Y CB -0.369 37.262 38.460 -1.381 0.000 0.991 141 Y HN -0.145 nan 8.280 nan 0.000 0.552 142 K N 0.299 120.318 120.400 -0.634 0.000 2.387 142 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 142 K C 0.652 177.127 176.600 -0.207 0.000 1.022 142 K CA 0.298 56.287 56.287 -0.496 0.000 1.128 142 K CB 0.119 32.301 32.500 -0.529 0.000 0.853 142 K HN 0.186 nan 8.250 nan 0.000 0.523 143 D N 0.973 121.292 120.400 -0.135 0.000 2.263 143 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 143 D C 1.064 177.341 176.300 -0.040 0.000 0.971 143 D CA 1.090 55.062 54.000 -0.047 0.000 0.867 143 D CB 0.262 41.068 40.800 0.010 0.000 0.929 143 D HN 0.221 nan 8.370 nan 0.000 0.492 144 L N 0.057 121.247 121.223 -0.056 0.000 2.769 144 L HA 0.260 4.600 4.340 -0.000 0.000 0.240 144 L C -0.083 176.766 176.870 -0.035 0.000 1.163 144 L CA 0.001 54.820 54.840 -0.035 0.000 0.962 144 L CB 0.456 42.500 42.059 -0.026 0.000 1.258 144 L HN -0.259 nan 8.230 nan 0.000 0.513 145 E N 1.028 121.195 120.200 -0.054 0.000 2.155 145 E HA 0.116 4.465 4.350 -0.000 0.000 0.264 145 E C 0.456 177.042 176.600 -0.023 0.000 0.886 145 E CA -0.311 56.061 56.400 -0.048 0.000 0.752 145 E CB 1.435 31.083 29.700 -0.087 0.000 1.133 145 E HN 0.098 nan 8.360 nan 0.000 0.414 146 K N 2.185 122.584 120.400 -0.001 0.000 2.057 146 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 146 K C 1.455 178.089 176.600 0.057 0.000 1.049 146 K CA 1.549 57.851 56.287 0.025 0.000 0.931 146 K CB -0.087 32.424 32.500 0.018 0.000 0.714 146 K HN 0.526 nan 8.250 nan 0.000 0.440 147 G N 1.560 110.382 108.800 0.038 0.000 2.712 147 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.212 147 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.212 147 G C 0.135 175.086 174.900 0.084 0.000 1.142 147 G CA -0.226 44.919 45.100 0.075 0.000 0.789 147 G HN 0.211 nan 8.290 nan 0.000 0.535 148 K N 0.964 121.368 120.400 0.006 0.000 2.172 148 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 148 K C -0.520 176.065 176.600 -0.025 0.000 1.013 148 K CA -0.484 55.722 56.287 -0.135 0.000 0.913 148 K CB 1.134 33.526 32.500 -0.179 0.000 1.055 148 K HN 0.511 nan 8.250 nan 0.000 0.461 149 W N -0.302 120.932 121.300 -0.111 0.000 2.989 149 W HA 0.524 5.184 4.660 -0.000 0.000 0.344 149 W C -2.023 174.453 176.519 -0.072 0.000 1.233 149 W CA -0.953 56.328 57.345 -0.107 0.000 1.187 149 W CB 0.330 29.741 29.460 -0.082 0.000 1.443 149 W HN 0.155 nan 8.180 nan 0.000 0.573 150 V N 1.699 121.845 119.914 0.386 0.000 2.808 150 V HA 0.351 4.471 4.120 -0.000 0.000 0.308 150 V C -0.774 175.494 176.094 0.291 0.000 1.099 150 V CA -0.832 61.620 62.300 0.252 0.000 0.920 150 V CB 2.003 33.911 31.823 0.142 0.000 1.014 150 V HN 0.498 nan 8.190 nan 0.000 0.425 151 K N 3.533 124.093 120.400 0.267 0.000 2.389 151 K HA 0.646 4.965 4.320 -0.000 0.000 0.261 151 K C -1.168 175.467 176.600 0.057 0.000 1.014 151 K CA -0.331 56.044 56.287 0.147 0.000 0.920 151 K CB 1.498 34.100 32.500 0.171 0.000 1.149 151 K HN 0.461 nan 8.250 nan 0.000 0.444 152 V N 4.946 124.868 119.914 0.014 0.000 2.530 152 V HA 0.108 4.228 4.120 -0.000 0.000 0.282 152 V C 0.621 176.694 176.094 -0.036 0.000 1.048 152 V CA 0.030 62.310 62.300 -0.032 0.000 0.997 152 V CB 1.270 33.072 31.823 -0.036 0.000 0.987 152 V HN 0.923 nan 8.190 nan 0.000 0.477 153 E N 2.873 123.033 120.200 -0.067 0.000 2.413 153 E HA 0.443 4.793 4.350 -0.000 0.000 0.203 153 E C 0.786 177.354 176.600 -0.053 0.000 0.957 153 E CA 0.556 56.929 56.400 -0.045 0.000 0.950 153 E CB 0.984 30.660 29.700 -0.039 0.000 0.957 153 E HN 0.968 nan 8.360 nan 0.000 0.497 154 G N 0.599 109.327 108.800 -0.119 0.000 2.362 154 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.656 154 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.656 154 G C -1.762 173.050 174.900 -0.147 0.000 1.376 154 G CA -1.154 43.894 45.100 -0.087 0.000 0.971 154 G HN 0.059 nan 8.290 nan 0.000 0.636 155 W N 0.948 122.266 121.300 0.030 0.000 2.272 155 W HA 0.595 5.255 4.660 -0.000 0.000 0.318 155 W C 0.854 177.385 176.519 0.020 0.000 1.255 155 W CA 0.015 57.376 57.345 0.027 0.000 1.200 155 W CB 0.982 30.462 29.460 0.032 0.000 1.170 155 W HN 0.621 nan 8.180 nan 0.000 0.549 156 E N 1.505 121.871 120.200 0.276 0.000 2.410 156 E HA 0.199 4.549 4.350 -0.000 0.000 0.269 156 E C -0.219 176.485 176.600 0.174 0.000 0.937 156 E CA -1.203 55.299 56.400 0.170 0.000 0.793 156 E CB 1.339 31.093 29.700 0.090 0.000 1.314 156 E HN 0.407 nan 8.360 nan 0.000 0.447 157 N N -0.050 118.715 118.700 0.108 0.000 2.366 157 N HA 0.143 4.883 4.740 -0.000 0.000 0.277 157 N C 0.593 176.143 175.510 0.066 0.000 1.275 157 N CA 0.162 53.260 53.050 0.080 0.000 0.964 157 N CB 0.124 38.642 38.487 0.051 0.000 1.167 157 N HN 0.485 nan 8.380 nan 0.000 0.568 158 A N -0.722 122.124 122.820 0.043 0.000 1.933 158 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 158 A C 1.896 179.494 177.584 0.023 0.000 1.175 158 A CA 1.121 53.176 52.037 0.030 0.000 0.628 158 A CB -0.711 18.296 19.000 0.012 0.000 0.814 158 A HN 0.722 nan 8.150 nan 0.000 0.444 159 E N -0.050 120.162 120.200 0.021 0.000 2.077 159 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 159 E C 2.366 178.978 176.600 0.021 0.000 0.989 159 E CA 1.194 57.604 56.400 0.016 0.000 0.800 159 E CB -0.453 29.256 29.700 0.016 0.000 0.746 159 E HN 0.569 nan 8.360 nan 0.000 0.452 160 A N 1.390 124.228 122.820 0.029 0.000 1.902 160 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 160 A C 2.422 180.023 177.584 0.027 0.000 1.181 160 A CA 2.018 54.073 52.037 0.030 0.000 0.623 160 A CB -0.550 18.473 19.000 0.039 0.000 0.818 160 A HN 0.274 nan 8.150 nan 0.000 0.443 161 A N -0.108 122.733 122.820 0.035 0.000 1.902 161 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 161 A C 2.117 179.711 177.584 0.017 0.000 1.181 161 A CA 1.885 53.941 52.037 0.031 0.000 0.623 161 A CB -0.438 18.588 19.000 0.043 0.000 0.818 161 A HN 0.557 nan 8.150 nan 0.000 0.443 162 K N -0.370 120.037 120.400 0.011 0.000 2.097 162 K HA -0.008 4.312 4.320 -0.000 0.000 0.205 162 K C 2.302 178.906 176.600 0.007 0.000 1.050 162 K CA 1.001 57.288 56.287 0.001 0.000 0.938 162 K CB -0.318 32.179 32.500 -0.006 0.000 0.718 162 K HN 0.437 nan 8.250 nan 0.000 0.442 163 A N 1.553 124.381 122.820 0.013 0.000 1.908 163 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 163 A C 2.092 179.689 177.584 0.023 0.000 1.181 163 A CA 1.905 53.953 52.037 0.018 0.000 0.627 163 A CB -0.404 18.605 19.000 0.017 0.000 0.818 163 A HN 0.294 nan 8.150 nan 0.000 0.445 164 E N 0.346 120.558 120.200 0.020 0.000 2.106 164 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 164 E C 1.668 178.289 176.600 0.036 0.000 0.984 164 E CA 1.352 57.765 56.400 0.022 0.000 0.806 164 E CB -0.435 29.272 29.700 0.013 0.000 0.750 164 E HN 0.642 nan 8.360 nan 0.000 0.458 165 I N -0.378 120.211 120.570 0.031 0.000 2.163 165 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 165 I C 2.239 178.404 176.117 0.080 0.000 1.085 165 I CA 0.999 62.324 61.300 0.042 0.000 1.347 165 I CB -0.307 37.695 38.000 0.003 0.000 1.044 165 I HN 0.047 nan 8.210 nan 0.000 0.408 166 V N 0.951 120.899 119.914 0.057 0.000 2.343 166 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 166 V C 2.702 178.876 176.094 0.133 0.000 1.051 166 V CA 1.972 64.329 62.300 0.095 0.000 1.036 166 V CB -0.992 30.863 31.823 0.053 0.000 0.654 166 V HN 0.502 nan 8.190 nan 0.000 0.451 167 A N -0.638 122.231 122.820 0.081 0.000 1.902 167 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 167 A C 2.442 180.070 177.584 0.073 0.000 1.181 167 A CA 2.332 54.408 52.037 0.065 0.000 0.623 167 A CB -0.566 18.457 19.000 0.038 0.000 0.818 167 A HN 0.506 nan 8.150 nan 0.000 0.443 168 S N -1.693 114.060 115.700 0.088 0.000 2.470 168 S HA 0.046 4.516 4.470 -0.000 0.000 0.225 168 S C 1.480 176.152 174.600 0.119 0.000 1.006 168 S CA 0.602 58.850 58.200 0.079 0.000 0.934 168 S CB -0.385 62.856 63.200 0.068 0.000 0.778 168 S HN 0.587 nan 8.310 nan 0.000 0.517 169 F N 3.010 122.973 119.950 0.022 0.000 2.102 169 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 169 F C 2.317 178.129 175.800 0.020 0.000 1.105 169 F CA 1.420 59.439 58.000 0.031 0.000 1.239 169 F CB -0.173 38.845 39.000 0.029 0.000 0.991 169 F HN 0.041 nan 8.300 nan 0.000 0.474 170 E N 0.361 120.603 120.200 0.071 0.000 2.153 170 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 170 E C 2.390 178.942 176.600 -0.080 0.000 0.988 170 E CA 0.829 57.207 56.400 -0.037 0.000 0.811 170 E CB -0.456 29.271 29.700 0.046 0.000 0.746 170 E HN 0.420 nan 8.360 nan 0.000 0.466 171 R N 0.065 120.541 120.500 -0.039 0.000 2.096 171 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 171 R C 2.065 178.318 176.300 -0.078 0.000 1.127 171 R CA 1.312 57.386 56.100 -0.044 0.000 0.968 171 R CB -0.064 30.225 30.300 -0.018 0.000 0.861 171 R HN 0.111 nan 8.270 nan 0.000 0.440 172 A N 0.708 123.462 122.820 -0.110 0.000 1.930 172 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 172 A C 1.994 179.476 177.584 -0.170 0.000 1.176 172 A CA 1.239 53.207 52.037 -0.115 0.000 0.632 172 A CB -0.293 18.657 19.000 -0.085 0.000 0.819 172 A HN 0.302 nan 8.150 nan 0.000 0.445 173 K N 1.076 121.308 120.400 -0.280 0.000 2.074 173 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 173 K C 0.958 177.465 176.600 -0.155 0.000 1.048 173 K CA 1.883 58.002 56.287 -0.280 0.000 0.926 173 K CB -0.161 32.118 32.500 -0.368 0.000 0.713 173 K HN 0.759 nan 8.250 nan 0.000 0.444 174 N N 0.404 119.034 118.700 -0.116 0.000 2.234 174 N HA 0.024 4.764 4.740 -0.000 0.000 0.227 174 N C -0.827 174.647 175.510 -0.061 0.000 1.151 174 N CA -0.218 52.786 53.050 -0.076 0.000 0.865 174 N CB 0.379 38.831 38.487 -0.057 0.000 1.066 174 N HN -0.013 nan 8.380 nan 0.000 0.515 175 K N 0.000 120.359 120.400 -0.068 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 175 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543