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 1mjx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLNGDPVD VLVPTPYPLQ PGSVIRCRPV 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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 L N 3.920 125.139 121.223 -0.006 0.000 2.261 2 L HA -0.080 4.260 4.340 0.000 0.000 0.216 2 L C 1.895 178.765 176.870 -0.000 0.000 1.114 2 L CA 1.156 55.988 54.840 -0.012 0.000 0.777 2 L CB -0.398 41.665 42.059 0.008 0.000 0.910 2 L HN 0.680 nan 8.230 nan 0.000 0.440 3 L N -0.800 120.431 121.223 0.013 0.000 2.275 3 L HA -0.151 4.189 4.340 0.000 0.000 0.215 3 L C 1.429 178.312 176.870 0.021 0.000 1.119 3 L CA 1.201 56.048 54.840 0.010 0.000 0.790 3 L CB -0.532 41.542 42.059 0.025 0.000 0.919 3 L HN 0.391 nan 8.230 nan 0.000 0.443 4 N N -1.123 117.602 118.700 0.041 0.000 2.336 4 N HA 0.057 4.797 4.740 0.000 0.000 0.189 4 N C 0.154 175.720 175.510 0.095 0.000 1.113 4 N CA -0.275 52.833 53.050 0.095 0.000 0.858 4 N CB 0.533 39.057 38.487 0.062 0.000 0.970 4 N HN -0.027 nan 8.380 nan 0.000 0.471 5 V N 2.866 122.786 119.914 0.009 0.000 2.740 5 V HA 0.086 4.207 4.120 0.000 0.000 0.303 5 V C -1.777 174.372 176.094 0.091 0.000 1.054 5 V CA -1.236 61.053 62.300 -0.019 0.000 1.106 5 V CB 0.753 32.507 31.823 -0.116 0.000 0.957 5 V HN 0.061 nan 8.190 nan 0.000 0.486 6 P HA 0.169 nan 4.420 nan 0.000 0.272 6 P C 0.334 177.829 177.300 0.324 0.000 1.240 6 P CA -0.171 63.124 63.100 0.326 0.000 0.791 6 P CB 0.723 32.605 31.700 0.302 0.000 0.978 7 A N 1.045 124.061 122.820 0.327 0.000 1.969 7 A HA 0.339 4.659 4.320 0.000 0.000 0.218 7 A C 1.049 178.651 177.584 0.029 0.000 1.169 7 A CA 1.815 53.963 52.037 0.185 0.000 0.635 7 A CB -1.072 18.055 19.000 0.212 0.000 0.810 7 A HN 0.739 nan 8.150 nan 0.000 0.445 8 G N -2.581 106.192 108.800 -0.045 0.000 2.355 8 G HA2 0.348 4.308 3.960 0.000 0.000 0.296 8 G HA3 0.348 4.308 3.960 0.000 0.000 0.296 8 G C -0.013 174.716 174.900 -0.286 0.000 1.507 8 G CA 0.030 44.930 45.100 -0.333 0.000 0.823 8 G HN -0.002 nan 8.290 nan 0.000 0.569 9 K N -1.075 119.064 120.400 -0.435 0.000 2.155 9 K HA 0.064 4.384 4.320 0.000 0.000 0.203 9 K C -0.008 176.489 176.600 -0.172 0.000 1.052 9 K CA 1.509 57.649 56.287 -0.244 0.000 0.948 9 K CB 0.204 32.544 32.500 -0.268 0.000 0.728 9 K HN 0.378 nan 8.250 nan 0.000 0.448 10 D N -0.120 120.162 120.400 -0.196 0.000 2.634 10 D HA 0.092 4.732 4.640 0.000 0.000 0.236 10 D C -1.319 174.884 176.300 -0.161 0.000 1.323 10 D CA -0.168 53.745 54.000 -0.145 0.000 0.884 10 D CB 0.157 40.898 40.800 -0.097 0.000 1.496 10 D HN -0.070 nan 8.370 nan 0.000 0.525 11 L N 3.130 124.224 121.223 -0.215 0.000 2.455 11 L HA 0.287 4.627 4.340 0.000 0.000 0.272 11 L C -1.080 175.697 176.870 -0.155 0.000 1.174 11 L CA -0.510 54.190 54.840 -0.232 0.000 0.869 11 L CB 0.978 42.788 42.059 -0.414 0.000 1.130 11 L HN 0.362 nan 8.230 nan 0.000 0.474 12 P HA 0.145 nan 4.420 nan 0.000 0.291 12 P C 0.480 177.731 177.300 -0.082 0.000 1.388 12 P CA -0.059 62.978 63.100 -0.104 0.000 1.061 12 P CB 0.840 32.502 31.700 -0.063 0.000 1.534 13 E N 0.698 120.852 120.200 -0.076 0.000 2.158 13 E HA -0.035 4.315 4.350 0.000 0.000 0.191 13 E C 0.208 176.777 176.600 -0.051 0.000 0.982 13 E CA 0.896 57.263 56.400 -0.055 0.000 0.823 13 E CB -0.089 29.585 29.700 -0.043 0.000 0.766 13 E HN 0.084 nan 8.360 nan 0.000 0.468 14 D N -0.001 120.350 120.400 -0.081 0.000 2.421 14 D HA 0.221 4.862 4.640 0.000 0.000 0.254 14 D C -0.795 175.371 176.300 -0.223 0.000 1.238 14 D CA -0.527 53.416 54.000 -0.096 0.000 0.919 14 D CB 0.284 41.046 40.800 -0.064 0.000 1.152 14 D HN 0.131 nan 8.370 nan 0.000 0.552 15 I N -0.723 119.713 120.570 -0.224 0.000 2.957 15 I HA 0.630 4.801 4.170 0.000 0.000 0.310 15 I C -1.126 174.797 176.117 -0.324 0.000 1.063 15 I CA -1.093 60.044 61.300 -0.272 0.000 1.033 15 I CB 1.725 39.645 38.000 -0.134 0.000 1.230 15 I HN 0.009 nan 8.210 nan 0.000 0.447 16 Y N 2.308 122.563 120.300 -0.076 0.000 2.342 16 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 16 Y C -0.088 175.731 175.900 -0.134 0.000 1.067 16 Y CA -1.075 56.967 58.100 -0.097 0.000 1.128 16 Y CB 1.860 40.262 38.460 -0.097 0.000 1.200 16 Y HN 0.239 nan 8.280 nan 0.000 0.464 17 V N 4.460 124.387 119.914 0.021 0.000 2.384 17 V HA 0.304 4.424 4.120 0.000 0.000 0.287 17 V C -0.401 175.565 176.094 -0.213 0.000 1.020 17 V CA -1.059 61.165 62.300 -0.127 0.000 0.850 17 V CB 1.438 33.198 31.823 -0.105 0.000 0.987 17 V HN 0.535 nan 8.190 nan 0.000 0.436 18 V N 6.372 126.026 119.914 -0.433 0.000 2.470 18 V HA 0.249 4.369 4.120 0.000 0.000 0.276 18 V C 0.302 176.175 176.094 -0.368 0.000 1.040 18 V CA -0.261 61.755 62.300 -0.475 0.000 1.008 18 V CB 0.908 32.286 31.823 -0.742 0.000 0.990 18 V HN 0.535 nan 8.190 nan 0.000 0.477 19 I N 4.997 125.454 120.570 -0.188 0.000 2.371 19 I HA 0.278 4.449 4.170 0.000 0.000 0.290 19 I C 1.122 177.215 176.117 -0.041 0.000 1.028 19 I CA 0.309 61.548 61.300 -0.101 0.000 1.345 19 I CB 1.016 38.978 38.000 -0.063 0.000 1.407 19 I HN 0.753 nan 8.210 nan 0.000 0.501 20 E N 5.331 125.542 120.200 0.019 0.000 2.244 20 E HA 0.291 4.641 4.350 0.000 0.000 0.196 20 E C -0.137 176.534 176.600 0.119 0.000 0.939 20 E CA 0.564 57.023 56.400 0.098 0.000 0.884 20 E CB 0.768 30.579 29.700 0.185 0.000 0.850 20 E HN 0.482 nan 8.360 nan 0.000 0.481 21 I N 2.148 122.765 120.570 0.079 0.000 2.478 21 I HA 0.288 4.458 4.170 0.000 0.000 0.287 21 I C -2.659 173.464 176.117 0.010 0.000 1.042 21 I CA -2.720 58.602 61.300 0.037 0.000 1.067 21 I CB 2.123 40.005 38.000 -0.198 0.000 1.233 21 I HN -0.230 nan 8.210 nan 0.000 0.431 22 P HA 0.134 nan 4.420 nan 0.000 0.272 22 P C -0.324 177.017 177.300 0.068 0.000 1.223 22 P CA -0.281 62.849 63.100 0.051 0.000 0.784 22 P CB 0.622 32.357 31.700 0.057 0.000 0.923 23 A N 2.439 125.302 122.820 0.073 0.000 2.483 23 A HA 0.100 4.420 4.320 0.000 0.000 0.238 23 A C 0.772 178.396 177.584 0.068 0.000 1.070 23 A CA 0.265 52.363 52.037 0.101 0.000 0.770 23 A CB -1.362 17.687 19.000 0.082 0.000 1.008 23 A HN 0.771 nan 8.150 nan 0.000 0.497 24 N N -1.862 116.887 118.700 0.082 0.000 2.735 24 N HA -0.151 4.589 4.740 0.000 0.000 0.248 24 N C -0.080 175.346 175.510 -0.141 0.000 1.083 24 N CA 0.690 53.579 53.050 -0.267 0.000 0.703 24 N CB -1.025 37.254 38.487 -0.348 0.000 1.005 24 N HN 1.167 nan 8.380 nan 0.000 0.550 25 A N -0.462 122.383 122.820 0.042 0.000 2.261 25 A HA 0.542 4.862 4.320 0.000 0.000 0.323 25 A C 0.017 177.672 177.584 0.118 0.000 1.107 25 A CA -0.574 51.510 52.037 0.078 0.000 0.883 25 A CB 0.563 19.639 19.000 0.127 0.000 1.251 25 A HN 0.289 nan 8.150 nan 0.000 0.502 26 D N 0.955 121.428 120.400 0.121 0.000 2.474 26 D HA 0.145 4.785 4.640 0.000 0.000 0.232 26 D C -1.956 174.451 176.300 0.179 0.000 1.177 26 D CA -0.142 53.946 54.000 0.146 0.000 0.876 26 D CB 0.150 41.034 40.800 0.140 0.000 1.208 26 D HN 0.233 nan 8.370 nan 0.000 0.464 27 P HA 0.238 nan 4.420 nan 0.000 0.218 27 P C -0.411 176.981 177.300 0.153 0.000 1.793 27 P CA 0.023 63.248 63.100 0.208 0.000 0.941 27 P CB -0.354 31.470 31.700 0.206 0.000 1.919 28 I N 0.929 121.524 120.570 0.041 0.000 2.355 28 I HA 0.278 4.448 4.170 0.000 0.000 0.288 28 I C 0.696 176.632 176.117 -0.302 0.000 0.999 28 I CA -0.813 60.337 61.300 -0.250 0.000 1.163 28 I CB 1.873 39.593 38.000 -0.468 0.000 1.316 28 I HN -0.238 nan 8.210 nan 0.000 0.454 29 K N 7.070 127.309 120.400 -0.268 0.000 2.263 29 K HA 0.281 4.601 4.320 0.000 0.000 0.282 29 K C -1.294 175.179 176.600 -0.212 0.000 1.089 29 K CA -0.304 55.918 56.287 -0.107 0.000 0.907 29 K CB 0.276 32.807 32.500 0.051 0.000 1.148 29 K HN 0.316 nan 8.250 nan 0.000 0.470 30 Y N 1.411 121.723 120.300 0.020 0.000 2.335 30 Y HA 0.330 4.880 4.550 0.000 0.000 0.323 30 Y C 0.608 176.557 175.900 0.081 0.000 1.224 30 Y CA -0.348 57.775 58.100 0.038 0.000 1.241 30 Y CB 1.255 39.736 38.460 0.036 0.000 1.235 30 Y HN 0.514 nan 8.280 nan 0.000 0.492 31 E N 1.451 121.818 120.200 0.279 0.000 2.343 31 E HA 0.388 4.738 4.350 0.000 0.000 0.278 31 E C -1.538 175.157 176.600 0.159 0.000 0.910 31 E CA -0.831 55.677 56.400 0.179 0.000 0.757 31 E CB 1.430 31.187 29.700 0.096 0.000 1.218 31 E HN 0.393 nan 8.360 nan 0.000 0.435 32 I N 3.166 123.801 120.570 0.109 0.000 2.517 32 I HA 0.022 4.192 4.170 0.000 0.000 0.285 32 I C 0.349 176.416 176.117 -0.084 0.000 1.106 32 I CA 0.100 61.444 61.300 0.073 0.000 1.402 32 I CB -0.077 38.016 38.000 0.155 0.000 1.399 32 I HN 0.616 nan 8.210 nan 0.000 0.535 33 D N 5.842 126.155 120.400 -0.144 0.000 2.425 33 D HA 0.014 4.654 4.640 0.000 0.000 0.247 33 D C 1.338 177.511 176.300 -0.213 0.000 1.147 33 D CA -0.066 53.714 54.000 -0.367 0.000 0.879 33 D CB 0.976 41.300 40.800 -0.792 0.000 1.179 33 D HN 0.605 nan 8.370 nan 0.000 0.456 34 K N 3.236 123.507 120.400 -0.215 0.000 2.167 34 K HA -0.081 4.239 4.320 0.000 0.000 0.203 34 K C 1.019 177.563 176.600 -0.093 0.000 1.052 34 K CA 0.678 56.878 56.287 -0.145 0.000 0.956 34 K CB 0.058 32.471 32.500 -0.145 0.000 0.735 34 K HN 0.385 nan 8.250 nan 0.000 0.451 35 E N 1.616 121.754 120.200 -0.104 0.000 2.028 35 E HA -0.122 4.228 4.350 0.000 0.000 0.190 35 E C 2.324 178.911 176.600 -0.023 0.000 0.984 35 E CA 1.853 58.220 56.400 -0.056 0.000 0.800 35 E CB -0.085 29.580 29.700 -0.059 0.000 0.758 35 E HN 0.539 nan 8.360 nan 0.000 0.448 36 S N -0.947 114.742 115.700 -0.019 0.000 2.470 36 S HA 0.185 4.655 4.470 0.000 0.000 0.222 36 S C 1.732 176.363 174.600 0.051 0.000 1.024 36 S CA 0.796 59.023 58.200 0.046 0.000 0.931 36 S CB 0.505 63.787 63.200 0.136 0.000 0.791 36 S HN 0.369 nan 8.310 nan 0.000 0.513 37 G N 1.229 110.047 108.800 0.030 0.000 2.162 37 G HA2 -0.114 3.846 3.960 0.000 0.000 0.260 37 G HA3 -0.114 3.846 3.960 0.000 0.000 0.260 37 G C 0.243 175.199 174.900 0.094 0.000 0.976 37 G CA 0.157 45.286 45.100 0.049 0.000 0.655 37 G HN 1.276 nan 8.290 nan 0.000 0.533 38 A N -0.461 122.462 122.820 0.171 0.000 2.302 38 A HA 0.758 5.078 4.320 0.000 0.000 0.285 38 A C 0.429 178.191 177.584 0.298 0.000 1.105 38 A CA -0.381 51.791 52.037 0.225 0.000 0.816 38 A CB 0.813 19.985 19.000 0.287 0.000 1.067 38 A HN 1.257 nan 8.150 nan 0.000 0.489 39 L N 2.222 123.559 121.223 0.190 0.000 2.565 39 L HA 0.286 4.626 4.340 0.000 0.000 0.275 39 L C -1.082 175.980 176.870 0.319 0.000 1.137 39 L CA 0.645 55.600 54.840 0.191 0.000 0.915 39 L CB -1.091 40.959 42.059 -0.015 0.000 1.232 39 L HN 0.477 nan 8.230 nan 0.000 0.473 40 F N 3.769 123.784 119.950 0.107 0.000 2.397 40 F HA 0.369 4.896 4.527 0.000 0.000 0.331 40 F C 0.264 176.164 175.800 0.166 0.000 1.090 40 F CA -0.823 57.243 58.000 0.108 0.000 1.065 40 F CB 1.325 40.358 39.000 0.055 0.000 1.184 40 F HN -0.009 nan 8.300 nan 0.000 0.499 41 V N 3.240 123.272 119.914 0.197 0.000 2.415 41 V HA -0.004 4.116 4.120 0.000 0.000 0.267 41 V C 0.653 176.743 176.094 -0.007 0.000 1.042 41 V CA -0.018 62.259 62.300 -0.038 0.000 1.000 41 V CB 0.567 32.258 31.823 -0.220 0.000 1.015 41 V HN 0.803 nan 8.190 nan 0.000 0.478 42 D N 4.710 125.092 120.400 -0.030 0.000 2.149 42 D HA 0.003 4.643 4.640 0.000 0.000 0.206 42 D C 0.885 177.142 176.300 -0.071 0.000 0.967 42 D CA 0.966 54.966 54.000 -0.000 0.000 0.848 42 D CB 0.465 41.288 40.800 0.038 0.000 0.998 42 D HN 0.723 nan 8.370 nan 0.000 0.474 43 R N -2.178 118.212 120.500 -0.183 0.000 2.728 43 R HA 0.272 4.612 4.340 0.000 0.000 0.274 43 R C -1.396 174.686 176.300 -0.363 0.000 1.032 43 R CA -0.834 55.150 56.100 -0.194 0.000 0.866 43 R CB -0.178 30.106 30.300 -0.028 0.000 1.263 43 R HN -0.125 nan 8.270 nan 0.000 0.475 44 F N 2.073 122.014 119.950 -0.015 0.000 2.421 44 F HA 0.370 4.897 4.527 0.000 0.000 0.358 44 F C 1.005 176.814 175.800 0.015 0.000 1.115 44 F CA -0.523 57.472 58.000 -0.009 0.000 1.160 44 F CB 1.043 40.038 39.000 -0.007 0.000 1.123 44 F HN 0.207 nan 8.300 nan 0.000 0.508 45 M N 2.468 122.164 119.600 0.160 0.000 2.250 45 M HA 0.015 4.495 4.480 0.000 0.000 0.337 45 M C 1.219 177.585 176.300 0.111 0.000 1.161 45 M CA 0.333 55.710 55.300 0.128 0.000 1.088 45 M CB 0.604 33.303 32.600 0.166 0.000 1.639 45 M HN 0.763 nan 8.290 nan 0.000 0.447 46 S N -0.663 115.070 115.700 0.055 0.000 2.511 46 S HA 0.059 4.529 4.470 0.000 0.000 0.214 46 S C 0.719 175.332 174.600 0.023 0.000 0.997 46 S CA -0.038 58.186 58.200 0.039 0.000 0.908 46 S CB -0.322 62.887 63.200 0.015 0.000 0.803 46 S HN 0.810 nan 8.310 nan 0.000 0.504 47 T N -0.148 114.414 114.554 0.013 0.000 2.902 47 T HA 0.728 5.078 4.350 0.000 0.000 0.280 47 T C 0.168 174.899 174.700 0.051 0.000 0.992 47 T CA -0.388 61.718 62.100 0.011 0.000 1.015 47 T CB 1.452 70.303 68.868 -0.029 0.000 1.044 47 T HN 0.295 nan 8.240 nan 0.000 0.520 48 A N 2.781 125.632 122.820 0.052 0.000 3.091 48 A HA 0.563 4.883 4.320 0.000 0.000 0.264 48 A C 0.142 177.787 177.584 0.102 0.000 1.673 48 A CA -0.631 51.458 52.037 0.086 0.000 1.362 48 A CB -1.053 17.992 19.000 0.074 0.000 1.137 48 A HN 0.827 nan 8.150 nan 0.000 0.617 49 M N 1.047 120.722 119.600 0.125 0.000 2.572 49 M HA 0.675 5.155 4.480 0.000 0.000 0.299 49 M C -1.000 175.441 176.300 0.234 0.000 1.205 49 M CA -0.625 54.739 55.300 0.108 0.000 0.876 49 M CB 2.436 35.060 32.600 0.041 0.000 1.728 49 M HN 0.589 nan 8.290 nan 0.000 0.458 50 F N -0.824 119.233 119.950 0.178 0.000 2.603 50 F HA 0.684 5.211 4.527 0.000 0.000 0.317 50 F C -1.402 174.260 175.800 -0.229 0.000 1.066 50 F CA -1.384 56.672 58.000 0.093 0.000 0.941 50 F CB 0.487 39.532 39.000 0.076 0.000 1.291 50 F HN 0.342 nan 8.300 nan 0.000 0.472 51 Y N 2.218 122.373 120.300 -0.242 0.000 2.526 51 Y HA 0.249 4.799 4.550 0.000 0.000 0.330 51 Y C -1.602 174.134 175.900 -0.273 0.000 1.156 51 Y CA -1.410 56.237 58.100 -0.756 0.000 1.419 51 Y CB 0.288 38.449 38.460 -0.498 0.000 1.250 51 Y HN 0.413 nan 8.280 nan 0.000 0.540 52 P HA 0.054 nan 4.420 nan 0.000 0.236 52 P C -0.458 176.894 177.300 0.086 0.000 1.177 52 P CA 0.696 63.791 63.100 -0.008 0.000 0.773 52 P CB 0.322 31.968 31.700 -0.090 0.000 0.878 53 C N -1.124 118.221 119.300 0.075 0.000 3.236 53 C HA 0.356 4.816 4.460 0.000 0.000 0.312 53 C C 0.020 175.082 174.990 0.121 0.000 1.374 53 C CA -1.092 57.989 59.018 0.105 0.000 1.455 53 C CB 1.350 29.161 27.740 0.118 0.000 1.834 53 C HN 0.093 nan 8.230 nan 0.000 0.460 54 N N 0.621 119.377 118.700 0.092 0.000 2.479 54 N HA 0.174 4.914 4.740 0.000 0.000 0.257 54 N C -1.239 174.359 175.510 0.146 0.000 1.232 54 N CA 0.268 53.367 53.050 0.081 0.000 0.920 54 N CB 0.527 39.038 38.487 0.040 0.000 1.105 54 N HN 0.726 nan 8.380 nan 0.000 0.444 55 Y N -0.241 120.015 120.300 -0.073 0.000 2.376 55 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 55 Y C 0.245 176.128 175.900 -0.028 0.000 0.965 55 Y CA -0.320 57.748 58.100 -0.053 0.000 1.078 55 Y CB 1.231 39.567 38.460 -0.207 0.000 1.193 55 Y HN 0.651 nan 8.280 nan 0.000 0.452 56 G N 3.243 111.787 108.800 -0.428 0.000 2.696 56 G HA2 0.381 4.341 3.960 0.000 0.000 0.151 56 G HA3 0.381 4.341 3.960 0.000 0.000 0.151 56 G C -1.939 172.798 174.900 -0.272 0.000 1.197 56 G CA -0.083 44.819 45.100 -0.330 0.000 1.053 56 G HN 0.805 nan 8.290 nan 0.000 0.546 57 Y N -1.216 118.955 120.300 -0.214 0.000 2.625 57 Y HA 0.808 5.358 4.550 0.000 0.000 0.338 57 Y C -1.065 174.786 175.900 -0.082 0.000 1.123 57 Y CA -1.698 56.309 58.100 -0.155 0.000 1.046 57 Y CB 1.040 39.420 38.460 -0.133 0.000 1.299 57 Y HN 0.490 nan 8.280 nan 0.000 0.464 58 I N 2.963 123.574 120.570 0.068 0.000 2.331 58 I HA 0.234 4.404 4.170 0.000 0.000 0.292 58 I C -0.193 176.022 176.117 0.163 0.000 0.998 58 I CA -0.565 60.752 61.300 0.029 0.000 1.267 58 I CB 1.037 39.073 38.000 0.060 0.000 1.386 58 I HN 0.620 nan 8.210 nan 0.000 0.476 59 N N 4.789 123.525 118.700 0.061 0.000 2.444 59 N HA 0.058 4.798 4.740 0.000 0.000 0.255 59 N C 0.240 175.783 175.510 0.054 0.000 1.255 59 N CA 0.498 53.576 53.050 0.047 0.000 0.933 59 N CB 0.256 38.639 38.487 -0.173 0.000 1.143 59 N HN 0.542 nan 8.380 nan 0.000 0.453 60 H N -1.977 117.202 119.070 0.181 0.000 2.903 60 H HA -0.141 4.415 4.556 0.000 0.000 0.285 60 H C -0.479 174.940 175.328 0.151 0.000 1.231 60 H CA 1.149 57.281 56.048 0.140 0.000 1.135 60 H CB -2.474 27.405 29.762 0.194 0.000 1.328 60 H HN 0.643 nan 8.280 nan 0.000 0.388 61 T N -1.978 112.700 114.554 0.206 0.000 2.906 61 T HA 0.642 4.992 4.350 0.000 0.000 0.295 61 T C -0.328 174.418 174.700 0.076 0.000 1.061 61 T CA -1.098 61.102 62.100 0.167 0.000 1.000 61 T CB 3.063 72.043 68.868 0.186 0.000 1.103 61 T HN 0.161 nan 8.240 nan 0.000 0.486 62 L N 2.371 123.622 121.223 0.046 0.000 2.482 62 L HA 0.683 5.023 4.340 0.000 0.000 0.269 62 L C -0.014 176.863 176.870 0.011 0.000 0.967 62 L CA -0.179 54.668 54.840 0.012 0.000 0.851 62 L CB 1.931 43.985 42.059 -0.009 0.000 1.242 62 L HN 1.101 nan 8.230 nan 0.000 0.404 63 S N 4.320 120.023 115.700 0.005 0.000 2.707 63 S HA 0.469 4.939 4.470 0.000 0.000 0.276 63 S C 1.076 175.672 174.600 -0.008 0.000 1.179 63 S CA -0.721 57.481 58.200 0.003 0.000 0.992 63 S CB 0.921 64.121 63.200 0.001 0.000 1.030 63 S HN 0.725 nan 8.310 nan 0.000 0.554 64 L N 1.238 122.455 121.223 -0.009 0.000 2.376 64 L HA -0.042 4.298 4.340 0.000 0.000 0.219 64 L C 1.937 178.796 176.870 -0.019 0.000 1.133 64 L CA 0.700 55.532 54.840 -0.013 0.000 0.816 64 L CB -0.684 41.368 42.059 -0.012 0.000 0.933 64 L HN 0.786 nan 8.230 nan 0.000 0.449 65 N N 0.324 119.011 118.700 -0.022 0.000 2.449 65 N HA -0.050 4.690 4.740 0.000 0.000 0.191 65 N C 1.209 176.702 175.510 -0.027 0.000 1.161 65 N CA 0.933 53.966 53.050 -0.027 0.000 0.863 65 N CB 0.308 38.776 38.487 -0.031 0.000 0.980 65 N HN 0.274 nan 8.380 nan 0.000 0.458 66 G N 0.866 109.651 108.800 -0.026 0.000 2.137 66 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 66 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 66 G C -0.839 174.037 174.900 -0.040 0.000 1.002 66 G CA 0.443 45.524 45.100 -0.031 0.000 0.702 66 G HN 0.675 nan 8.290 nan 0.000 0.515 67 D N -1.174 119.202 120.400 -0.040 0.000 2.614 67 D HA 0.679 5.319 4.640 0.000 0.000 0.264 67 D C -2.804 173.469 176.300 -0.045 0.000 1.092 67 D CA -2.108 51.855 54.000 -0.061 0.000 1.071 67 D CB 0.651 41.404 40.800 -0.080 0.000 1.443 67 D HN 0.064 nan 8.370 nan 0.000 0.528 68 P HA 0.052 nan 4.420 nan 0.000 0.269 68 P C -0.181 177.137 177.300 0.029 0.000 1.215 68 P CA -0.429 62.669 63.100 -0.004 0.000 0.780 68 P CB 0.375 32.061 31.700 -0.024 0.000 0.898 69 V N 3.716 123.669 119.914 0.065 0.000 2.529 69 V HA -0.018 4.102 4.120 0.000 0.000 0.292 69 V C 0.679 176.799 176.094 0.043 0.000 1.028 69 V CA 0.486 62.815 62.300 0.047 0.000 1.074 69 V CB -0.477 31.378 31.823 0.053 0.000 0.958 69 V HN 0.562 nan 8.190 nan 0.000 0.481 70 D N 4.914 125.317 120.400 0.005 0.000 2.253 70 D HA 0.546 5.186 4.640 0.000 0.000 0.249 70 D C -0.516 175.748 176.300 -0.059 0.000 1.049 70 D CA -0.313 53.640 54.000 -0.079 0.000 0.929 70 D CB 2.308 43.019 40.800 -0.148 0.000 1.176 70 D HN 0.262 nan 8.370 nan 0.000 0.437 71 V N 0.987 120.824 119.914 -0.129 0.000 2.789 71 V HA 0.335 4.455 4.120 0.000 0.000 0.311 71 V C -0.181 175.923 176.094 0.017 0.000 1.073 71 V CA -0.950 61.330 62.300 -0.032 0.000 0.921 71 V CB 2.005 33.802 31.823 -0.044 0.000 1.009 71 V HN 0.375 nan 8.190 nan 0.000 0.426 72 L N 3.743 125.056 121.223 0.150 0.000 2.282 72 L HA 0.686 5.026 4.340 0.000 0.000 0.288 72 L C -0.728 176.205 176.870 0.105 0.000 1.033 72 L CA -0.545 54.426 54.840 0.219 0.000 0.807 72 L CB 1.785 44.034 42.059 0.317 0.000 1.209 72 L HN 0.411 nan 8.230 nan 0.000 0.423 73 V N 4.596 124.549 119.914 0.065 0.000 2.409 73 V HA 0.373 4.493 4.120 0.000 0.000 0.290 73 V C -2.203 173.874 176.094 -0.028 0.000 1.017 73 V CA -1.622 60.669 62.300 -0.017 0.000 0.841 73 V CB 1.639 33.435 31.823 -0.044 0.000 1.003 73 V HN 0.557 nan 8.190 nan 0.000 0.426 74 P HA 0.382 nan 4.420 nan 0.000 0.276 74 P C -0.350 176.861 177.300 -0.149 0.000 1.230 74 P CA 0.200 63.268 63.100 -0.053 0.000 0.776 74 P CB 1.177 32.873 31.700 -0.005 0.000 0.888 75 T N -0.713 113.838 114.554 -0.005 0.000 2.843 75 T HA 0.518 4.868 4.350 0.000 0.000 0.302 75 T C -2.114 172.641 174.700 0.091 0.000 1.232 75 T CA -1.445 60.685 62.100 0.049 0.000 1.009 75 T CB 1.128 70.021 68.868 0.043 0.000 1.254 75 T HN 0.121 nan 8.240 nan 0.000 0.504 76 P HA 0.168 nan 4.420 nan 0.000 0.224 76 P C -0.618 176.340 177.300 -0.569 0.000 1.157 76 P CA 0.682 63.658 63.100 -0.205 0.000 0.799 76 P CB -0.017 31.591 31.700 -0.153 0.000 0.809 77 Y N -0.959 119.380 120.300 0.065 0.000 2.512 77 Y HA 0.501 5.051 4.550 0.000 0.000 0.348 77 Y C -2.317 173.601 175.900 0.030 0.000 0.990 77 Y CA -3.069 55.054 58.100 0.038 0.000 1.033 77 Y CB 0.548 39.024 38.460 0.027 0.000 1.259 77 Y HN -0.281 nan 8.280 nan 0.000 0.461 78 P HA 0.157 nan 4.420 nan 0.000 0.269 78 P C -0.768 176.583 177.300 0.085 0.000 1.215 78 P CA 0.039 63.194 63.100 0.093 0.000 0.780 78 P CB 0.642 32.383 31.700 0.069 0.000 0.898 79 L N 1.148 122.403 121.223 0.052 0.000 2.365 79 L HA 0.438 4.778 4.340 0.000 0.000 0.267 79 L C 0.623 177.499 176.870 0.010 0.000 1.033 79 L CA -0.991 53.868 54.840 0.031 0.000 0.802 79 L CB 0.943 43.010 42.059 0.013 0.000 1.267 79 L HN 0.285 nan 8.230 nan 0.000 0.457 80 Q N 1.875 121.670 119.800 -0.009 0.000 2.288 80 Q HA 0.258 4.598 4.340 0.000 0.000 0.254 80 Q C -2.400 173.570 176.000 -0.049 0.000 0.932 80 Q CA -1.460 54.325 55.803 -0.029 0.000 0.902 80 Q CB 1.141 29.858 28.738 -0.035 0.000 1.203 80 Q HN 0.117 nan 8.270 nan 0.000 0.415 81 P HA 0.049 nan 4.420 nan 0.000 0.262 81 P C 0.119 177.355 177.300 -0.106 0.000 1.182 81 P CA 1.280 64.315 63.100 -0.109 0.000 0.761 81 P CB 0.488 32.044 31.700 -0.240 0.000 0.795 82 G N 1.666 110.418 108.800 -0.080 0.000 2.175 82 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 82 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 82 G C 0.254 175.107 174.900 -0.079 0.000 0.982 82 G CA 0.225 45.283 45.100 -0.069 0.000 0.641 82 G HN 0.815 nan 8.290 nan 0.000 0.527 83 S N -1.055 114.596 115.700 -0.081 0.000 2.687 83 S HA 0.813 5.283 4.470 0.000 0.000 0.283 83 S C -0.182 174.354 174.600 -0.107 0.000 1.170 83 S CA -0.410 57.740 58.200 -0.084 0.000 1.008 83 S CB 2.839 66.002 63.200 -0.061 0.000 1.026 83 S HN 1.004 nan 8.310 nan 0.000 0.541 84 V N 2.418 122.261 119.914 -0.118 0.000 2.448 84 V HA 0.520 4.640 4.120 0.000 0.000 0.295 84 V C -0.409 175.634 176.094 -0.084 0.000 1.025 84 V CA -0.721 61.492 62.300 -0.145 0.000 0.859 84 V CB 1.287 32.964 31.823 -0.243 0.000 0.988 84 V HN 0.900 nan 8.190 nan 0.000 0.431 85 I N 4.848 125.400 120.570 -0.030 0.000 2.465 85 I HA 0.516 4.686 4.170 0.000 0.000 0.291 85 I C 0.080 176.272 176.117 0.125 0.000 1.014 85 I CA -0.855 60.463 61.300 0.031 0.000 1.093 85 I CB 1.806 39.803 38.000 -0.006 0.000 1.267 85 I HN 0.680 nan 8.210 nan 0.000 0.431 86 R N 5.896 126.497 120.500 0.168 0.000 2.347 86 R HA 0.424 4.764 4.340 0.000 0.000 0.304 86 R C -1.268 175.070 176.300 0.062 0.000 1.072 86 R CA 0.093 56.266 56.100 0.120 0.000 0.980 86 R CB 0.455 30.788 30.300 0.054 0.000 0.986 86 R HN 0.687 nan 8.270 nan 0.000 0.448 87 C N 2.471 121.782 119.300 0.020 0.000 3.236 87 C HA 0.565 5.025 4.460 0.000 0.000 0.312 87 C C -0.976 174.017 174.990 0.005 0.000 1.374 87 C CA -0.862 58.162 59.018 0.009 0.000 1.455 87 C CB 2.340 30.061 27.740 -0.031 0.000 1.834 87 C HN 0.828 nan 8.230 nan 0.000 0.460 88 R N 1.235 121.719 120.500 -0.027 0.000 2.480 88 R HA 0.473 4.813 4.340 0.000 0.000 0.306 88 R C -2.880 173.394 176.300 -0.044 0.000 0.958 88 R CA -1.290 54.786 56.100 -0.040 0.000 0.861 88 R CB 1.745 32.008 30.300 -0.062 0.000 1.171 88 R HN 0.435 nan 8.270 nan 0.000 0.445 89 P HA -0.006 nan 4.420 nan 0.000 0.271 89 P C 0.421 177.711 177.300 -0.018 0.000 1.216 89 P CA -0.114 62.975 63.100 -0.019 0.000 0.776 89 P CB 0.997 32.689 31.700 -0.013 0.000 0.881 90 V N -0.426 119.484 119.914 -0.006 0.000 3.411 90 V HA 0.656 4.776 4.120 0.000 0.000 0.287 90 V C 0.398 176.501 176.094 0.015 0.000 1.543 90 V CA 0.526 62.818 62.300 -0.013 0.000 1.028 90 V CB 0.207 32.007 31.823 -0.039 0.000 0.840 90 V HN 0.698 nan 8.190 nan 0.000 0.435 91 G N -0.612 108.223 108.800 0.059 0.000 2.451 91 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 91 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 91 G C -2.025 172.990 174.900 0.192 0.000 1.427 91 G CA 0.060 45.237 45.100 0.128 0.000 0.792 91 G HN 1.126 nan 8.290 nan 0.000 0.498 92 V N -0.188 119.885 119.914 0.266 0.000 2.888 92 V HA 0.826 4.946 4.120 0.000 0.000 0.309 92 V C -1.648 174.526 176.094 0.134 0.000 1.114 92 V CA -0.951 61.453 62.300 0.174 0.000 0.940 92 V CB 1.744 33.608 31.823 0.067 0.000 1.021 92 V HN 1.188 nan 8.190 nan 0.000 0.426 93 L N 6.507 127.639 121.223 -0.151 0.000 2.265 93 L HA 0.643 4.983 4.340 0.000 0.000 0.289 93 L C -0.215 176.434 176.870 -0.369 0.000 1.033 93 L CA 0.056 54.548 54.840 -0.579 0.000 0.814 93 L CB 1.068 42.569 42.059 -0.930 0.000 1.203 93 L HN 0.655 nan 8.230 nan 0.000 0.423 94 K N 7.344 127.557 120.400 -0.312 0.000 2.159 94 K HA 0.667 4.987 4.320 0.000 0.000 0.266 94 K C -0.666 175.810 176.600 -0.206 0.000 0.975 94 K CA -0.382 55.788 56.287 -0.197 0.000 0.865 94 K CB 1.868 34.301 32.500 -0.112 0.000 1.087 94 K HN 0.826 nan 8.250 nan 0.000 0.446 95 M N -0.949 118.548 119.600 -0.171 0.000 2.813 95 M HA 0.489 4.969 4.480 0.000 0.000 0.270 95 M C -0.976 175.254 176.300 -0.116 0.000 1.267 95 M CA -0.931 54.282 55.300 -0.145 0.000 0.822 95 M CB 2.138 34.630 32.600 -0.181 0.000 1.671 95 M HN 0.234 nan 8.290 nan 0.000 0.468 96 T N 0.541 115.036 114.554 -0.099 0.000 2.876 96 T HA 0.715 5.065 4.350 0.000 0.000 0.289 96 T C -1.268 173.220 174.700 -0.352 0.000 1.014 96 T CA -0.633 61.386 62.100 -0.136 0.000 0.986 96 T CB 1.758 70.628 68.868 0.004 0.000 1.021 96 T HN 0.826 nan 8.240 nan 0.000 0.458 97 D N 0.083 120.133 120.400 -0.582 0.000 2.801 97 D HA 0.277 4.918 4.640 0.000 0.000 0.277 97 D C 0.989 176.485 176.300 -1.340 0.000 1.125 97 D CA -0.776 52.599 54.000 -1.042 0.000 1.102 97 D CB 0.434 40.894 40.800 -0.566 0.000 1.400 97 D HN 0.417 nan 8.370 nan 0.000 0.601 98 E N -0.229 119.226 120.200 -1.241 0.000 2.371 98 E HA 0.020 4.370 4.350 0.000 0.000 0.194 98 E C 1.296 177.765 176.600 -0.219 0.000 1.012 98 E CA 0.795 56.794 56.400 -0.669 0.000 0.860 98 E CB -0.441 29.048 29.700 -0.353 0.000 0.811 98 E HN 0.443 nan 8.360 nan 0.000 0.502 99 A N 1.082 123.759 122.820 -0.239 0.000 2.238 99 A HA 0.457 4.777 4.320 0.000 0.000 0.208 99 A C 1.159 178.671 177.584 -0.121 0.000 1.177 99 A CA 0.785 52.740 52.037 -0.137 0.000 0.804 99 A CB -0.474 18.451 19.000 -0.125 0.000 0.823 99 A HN 0.553 nan 8.150 nan 0.000 0.482 100 G N -0.824 107.884 108.800 -0.153 0.000 2.378 100 G HA2 -0.073 3.887 3.960 0.000 0.000 0.198 100 G HA3 -0.073 3.887 3.960 0.000 0.000 0.198 100 G C -0.677 174.152 174.900 -0.117 0.000 1.223 100 G CA -0.387 44.655 45.100 -0.096 0.000 1.088 100 G HN 0.360 nan 8.290 nan 0.000 0.530 101 E N 0.351 120.506 120.200 -0.075 0.000 2.373 101 E HA 0.521 4.871 4.350 0.000 0.000 0.263 101 E C -0.622 175.924 176.600 -0.089 0.000 1.073 101 E CA -0.073 56.282 56.400 -0.076 0.000 0.894 101 E CB 1.363 31.035 29.700 -0.046 0.000 1.008 101 E HN 0.511 nan 8.360 nan 0.000 0.420 102 D N -0.660 119.680 120.400 -0.101 0.000 2.615 102 D HA 0.631 5.271 4.640 0.000 0.000 0.267 102 D C -1.979 174.251 176.300 -0.116 0.000 1.236 102 D CA -0.522 53.417 54.000 -0.101 0.000 0.839 102 D CB 1.863 42.594 40.800 -0.114 0.000 1.380 102 D HN 0.424 nan 8.370 nan 0.000 0.433 103 A N 1.405 124.159 122.820 -0.110 0.000 2.520 103 A HA 0.708 5.028 4.320 0.000 0.000 0.298 103 A C -1.503 176.007 177.584 -0.122 0.000 1.051 103 A CA -0.813 51.152 52.037 -0.121 0.000 0.690 103 A CB 1.675 20.633 19.000 -0.071 0.000 1.281 103 A HN 0.254 nan 8.150 nan 0.000 0.402 104 K N 2.750 123.052 120.400 -0.163 0.000 2.463 104 K HA 0.470 4.790 4.320 0.000 0.000 0.255 104 K C -0.793 175.793 176.600 -0.023 0.000 0.942 104 K CA -0.414 55.804 56.287 -0.114 0.000 0.814 104 K CB 1.704 34.053 32.500 -0.252 0.000 1.122 104 K HN 0.653 nan 8.250 nan 0.000 0.425 105 L N 2.014 123.254 121.223 0.028 0.000 2.453 105 L HA 0.390 4.730 4.340 0.000 0.000 0.261 105 L C 0.046 176.986 176.870 0.118 0.000 1.179 105 L CA -0.761 54.120 54.840 0.068 0.000 0.813 105 L CB 1.098 43.182 42.059 0.040 0.000 1.110 105 L HN 0.200 nan 8.230 nan 0.000 0.466 106 V N 1.402 121.402 119.914 0.143 0.000 2.487 106 V HA 0.711 4.831 4.120 0.000 0.000 0.298 106 V C -0.049 176.077 176.094 0.053 0.000 1.028 106 V CA -0.585 61.797 62.300 0.136 0.000 0.860 106 V CB 1.552 33.491 31.823 0.195 0.000 0.991 106 V HN 0.886 nan 8.190 nan 0.000 0.427 107 A N 4.336 127.161 122.820 0.009 0.000 2.449 107 A HA 0.945 5.265 4.320 0.000 0.000 0.302 107 A C -0.643 176.884 177.584 -0.095 0.000 1.048 107 A CA -0.595 51.421 52.037 -0.035 0.000 0.708 107 A CB 2.031 21.011 19.000 -0.034 0.000 1.274 107 A HN 1.273 nan 8.150 nan 0.000 0.410 108 V N -0.981 118.853 119.914 -0.135 0.000 2.975 108 V HA 0.780 4.900 4.120 0.000 0.000 0.318 108 V C -2.899 173.055 176.094 -0.233 0.000 1.077 108 V CA -2.892 59.238 62.300 -0.283 0.000 1.000 108 V CB 1.206 32.858 31.823 -0.285 0.000 1.066 108 V HN 0.623 nan 8.190 nan 0.000 0.452 109 P HA 0.123 nan 4.420 nan 0.000 0.268 109 P C -0.250 177.058 177.300 0.014 0.000 1.204 109 P CA 0.258 63.287 63.100 -0.119 0.000 0.768 109 P CB 0.049 31.692 31.700 -0.096 0.000 0.842 110 H N 2.418 121.470 119.070 -0.030 0.000 2.929 110 H HA -0.042 4.514 4.556 0.000 0.000 0.358 110 H C 1.316 176.663 175.328 0.031 0.000 1.111 110 H CA 1.271 57.314 56.048 -0.008 0.000 1.409 110 H CB 0.861 30.612 29.762 -0.019 0.000 1.373 110 H HN 0.449 nan 8.280 nan 0.000 0.610 111 S N 3.379 118.941 115.700 -0.229 0.000 2.419 111 S HA -0.141 4.329 4.470 0.000 0.000 0.235 111 S C 1.739 176.453 174.600 0.191 0.000 1.019 111 S CA 1.241 59.420 58.200 -0.035 0.000 0.982 111 S CB -0.049 63.036 63.200 -0.192 0.000 0.789 111 S HN 0.663 nan 8.310 nan 0.000 0.490 112 K N -0.056 120.660 120.400 0.527 0.000 2.283 112 K HA 0.133 4.453 4.320 0.000 0.000 0.202 112 K C 1.467 178.164 176.600 0.161 0.000 1.048 112 K CA 0.757 57.205 56.287 0.269 0.000 0.948 112 K CB -0.186 32.396 32.500 0.136 0.000 0.742 112 K HN 0.295 nan 8.250 nan 0.000 0.458 113 L N -0.583 120.748 121.223 0.181 0.000 2.249 113 L HA 0.085 4.425 4.340 0.000 0.000 0.207 113 L C 0.499 177.446 176.870 0.129 0.000 1.090 113 L CA 0.608 55.525 54.840 0.128 0.000 0.802 113 L CB 0.573 42.706 42.059 0.123 0.000 0.947 113 L HN -0.103 nan 8.230 nan 0.000 0.453 114 S N -2.071 113.715 115.700 0.144 0.000 2.602 114 S HA 0.267 4.737 4.470 0.000 0.000 0.301 114 S C -0.041 174.642 174.600 0.137 0.000 1.091 114 S CA -0.627 57.665 58.200 0.153 0.000 0.895 114 S CB 0.734 64.073 63.200 0.231 0.000 1.090 114 S HN -0.035 nan 8.310 nan 0.000 0.449 115 K N 2.132 122.584 120.400 0.087 0.000 2.393 115 K HA 0.285 4.605 4.320 0.000 0.000 0.193 115 K C 1.253 177.880 176.600 0.044 0.000 1.026 115 K CA 0.387 56.710 56.287 0.061 0.000 1.064 115 K CB 0.127 32.648 32.500 0.035 0.000 0.833 115 K HN 0.689 nan 8.250 nan 0.000 0.521 116 E N -0.806 119.391 120.200 -0.004 0.000 2.409 116 E HA -0.150 4.200 4.350 0.000 0.000 0.198 116 E C 0.323 176.737 176.600 -0.309 0.000 1.024 116 E CA 0.958 57.244 56.400 -0.190 0.000 0.861 116 E CB 0.014 29.511 29.700 -0.339 0.000 0.788 116 E HN 0.401 nan 8.360 nan 0.000 0.521 117 Y N -0.443 119.884 120.300 0.045 0.000 2.500 117 Y HA 0.122 4.672 4.550 0.000 0.000 0.246 117 Y C 1.071 176.896 175.900 -0.125 0.000 1.146 117 Y CA -0.398 57.657 58.100 -0.074 0.000 1.230 117 Y CB 0.573 38.989 38.460 -0.072 0.000 1.214 117 Y HN -0.093 nan 8.280 nan 0.000 0.526 118 D N -0.099 120.350 120.400 0.082 0.000 2.158 118 D HA -0.201 4.439 4.640 0.000 0.000 0.197 118 D C 1.969 178.294 176.300 0.043 0.000 0.995 118 D CA 1.715 55.741 54.000 0.043 0.000 0.846 118 D CB -0.259 40.573 40.800 0.053 0.000 0.941 118 D HN 0.543 nan 8.370 nan 0.000 0.456 119 H N -0.501 118.559 119.070 -0.016 0.000 2.556 119 H HA 0.084 4.640 4.556 0.000 0.000 0.268 119 H C 0.313 175.637 175.328 -0.007 0.000 0.996 119 H CA 0.110 56.147 56.048 -0.018 0.000 1.157 119 H CB -0.554 29.189 29.762 -0.032 0.000 1.355 119 H HN 0.153 nan 8.280 nan 0.000 0.597 120 I N 2.408 122.727 120.570 -0.418 0.000 2.306 120 I HA 0.094 4.264 4.170 0.000 0.000 0.288 120 I C 0.483 176.523 176.117 -0.128 0.000 1.036 120 I CA -0.302 60.827 61.300 -0.285 0.000 1.221 120 I CB 1.269 39.103 38.000 -0.276 0.000 1.385 120 I HN -0.063 nan 8.210 nan 0.000 0.472 121 K N 3.006 123.355 120.400 -0.086 0.000 2.391 121 K HA 0.315 4.635 4.320 0.000 0.000 0.197 121 K C 0.032 176.603 176.600 -0.048 0.000 1.087 121 K CA 0.297 56.551 56.287 -0.056 0.000 1.012 121 K CB 0.775 33.254 32.500 -0.036 0.000 0.925 121 K HN 0.530 nan 8.250 nan 0.000 0.547 122 D N -1.310 119.057 120.400 -0.055 0.000 2.692 122 D HA 0.015 4.655 4.640 0.000 0.000 0.303 122 D C 0.222 176.479 176.300 -0.071 0.000 1.278 122 D CA -0.341 53.631 54.000 -0.046 0.000 0.852 122 D CB 1.884 42.666 40.800 -0.030 0.000 1.375 122 D HN -0.270 nan 8.370 nan 0.000 0.453 123 V N 1.836 121.708 119.914 -0.069 0.000 2.515 123 V HA -0.132 3.988 4.120 0.000 0.000 0.250 123 V C 1.811 177.786 176.094 -0.197 0.000 1.058 123 V CA 2.331 64.550 62.300 -0.136 0.000 1.064 123 V CB -0.537 31.245 31.823 -0.068 0.000 0.675 123 V HN 0.590 nan 8.190 nan 0.000 0.461 124 N N -1.026 117.601 118.700 -0.121 0.000 2.515 124 N HA -0.139 4.601 4.740 0.000 0.000 0.185 124 N C 0.976 176.430 175.510 -0.094 0.000 1.109 124 N CA 1.223 54.206 53.050 -0.113 0.000 0.903 124 N CB -0.298 38.153 38.487 -0.061 0.000 0.969 124 N HN 0.491 nan 8.380 nan 0.000 0.450 125 D N 1.169 121.517 120.400 -0.087 0.000 2.249 125 D HA 0.090 4.730 4.640 0.000 0.000 0.205 125 D C 0.781 177.033 176.300 -0.079 0.000 0.962 125 D CA -0.021 53.940 54.000 -0.064 0.000 0.860 125 D CB 0.245 41.003 40.800 -0.069 0.000 0.955 125 D HN 0.264 nan 8.370 nan 0.000 0.505 126 L N 3.014 124.164 121.223 -0.122 0.000 2.628 126 L HA -0.029 4.311 4.340 0.000 0.000 0.292 126 L C -1.910 174.909 176.870 -0.085 0.000 1.250 126 L CA -0.997 53.775 54.840 -0.115 0.000 0.892 126 L CB -0.665 41.275 42.059 -0.199 0.000 1.138 126 L HN -0.124 nan 8.230 nan 0.000 0.502 127 P HA -0.097 nan 4.420 nan 0.000 0.260 127 P C 0.561 177.836 177.300 -0.042 0.000 1.172 127 P CA 0.166 63.257 63.100 -0.016 0.000 0.760 127 P CB 0.473 32.183 31.700 0.016 0.000 0.773 128 E N 2.927 123.105 120.200 -0.038 0.000 2.086 128 E HA -0.247 4.103 4.350 0.000 0.000 0.200 128 E C 1.431 178.031 176.600 0.000 0.000 1.012 128 E CA 1.529 57.910 56.400 -0.032 0.000 0.812 128 E CB -0.202 29.489 29.700 -0.015 0.000 0.743 128 E HN 0.387 nan 8.360 nan 0.000 0.453 129 L N 0.867 122.097 121.223 0.013 0.000 2.046 129 L HA -0.171 4.169 4.340 0.000 0.000 0.208 129 L C 2.587 179.486 176.870 0.048 0.000 1.077 129 L CA 1.558 56.416 54.840 0.030 0.000 0.747 129 L CB -0.728 41.346 42.059 0.025 0.000 0.896 129 L HN 0.271 nan 8.230 nan 0.000 0.432 130 L N -0.187 121.061 121.223 0.042 0.000 2.012 130 L HA -0.236 4.104 4.340 0.000 0.000 0.210 130 L C 2.480 179.416 176.870 0.110 0.000 1.073 130 L CA 1.942 56.822 54.840 0.067 0.000 0.748 130 L CB -0.724 41.365 42.059 0.050 0.000 0.891 130 L HN 0.281 nan 8.230 nan 0.000 0.431 131 K N -0.575 119.852 120.400 0.045 0.000 2.032 131 K HA -0.147 4.173 4.320 0.000 0.000 0.209 131 K C 2.120 178.930 176.600 0.350 0.000 1.048 131 K CA 1.537 57.903 56.287 0.131 0.000 0.927 131 K CB -0.545 31.814 32.500 -0.235 0.000 0.712 131 K HN 0.477 nan 8.250 nan 0.000 0.441 132 A N 1.316 124.262 122.820 0.210 0.000 1.940 132 A HA -0.273 4.047 4.320 0.000 0.000 0.219 132 A C 2.062 179.780 177.584 0.224 0.000 1.176 132 A CA 1.630 53.796 52.037 0.215 0.000 0.631 132 A CB -0.494 18.581 19.000 0.125 0.000 0.814 132 A HN 0.339 nan 8.150 nan 0.000 0.446 133 Q N -0.787 119.118 119.800 0.176 0.000 2.123 133 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 133 Q C 1.997 178.122 176.000 0.208 0.000 0.966 133 Q CA 1.230 57.124 55.803 0.152 0.000 0.845 133 Q CB -0.224 28.558 28.738 0.074 0.000 0.907 133 Q HN 0.753 nan 8.270 nan 0.000 0.439 134 I N 0.472 121.196 120.570 0.257 0.000 2.142 134 I HA -0.291 3.879 4.170 0.000 0.000 0.240 134 I C 2.411 178.767 176.117 0.398 0.000 1.078 134 I CA 1.023 62.517 61.300 0.322 0.000 1.343 134 I CB -0.422 37.857 38.000 0.465 0.000 1.046 134 I HN 0.173 nan 8.210 nan 0.000 0.405 135 A N 0.057 123.103 122.820 0.377 0.000 1.883 135 A HA -0.314 4.006 4.320 0.000 0.000 0.217 135 A C 2.370 180.099 177.584 0.242 0.000 1.186 135 A CA 2.019 54.210 52.037 0.256 0.000 0.624 135 A CB -1.184 17.954 19.000 0.230 0.000 0.822 135 A HN 0.552 nan 8.150 nan 0.000 0.444 136 H N -1.785 117.394 119.070 0.180 0.000 2.387 136 H HA -0.166 4.390 4.556 0.000 0.000 0.299 136 H C 1.949 177.367 175.328 0.149 0.000 1.090 136 H CA 1.991 58.147 56.048 0.180 0.000 1.332 136 H CB -0.330 29.527 29.762 0.158 0.000 1.386 136 H HN 0.508 nan 8.280 nan 0.000 0.516 137 F N 0.718 120.653 119.950 -0.024 0.000 2.075 137 F HA -0.210 4.317 4.527 0.000 0.000 0.297 137 F C 2.025 177.592 175.800 -0.388 0.000 1.113 137 F CA 1.465 59.285 58.000 -0.300 0.000 1.218 137 F CB -0.837 37.831 39.000 -0.554 0.000 0.984 137 F HN 0.010 nan 8.300 nan 0.000 0.472 138 F N 1.001 120.881 119.950 -0.117 0.000 2.269 138 F HA -0.140 4.387 4.527 0.000 0.000 0.301 138 F C 2.374 178.104 175.800 -0.117 0.000 1.082 138 F CA 1.674 59.580 58.000 -0.157 0.000 1.360 138 F CB -0.695 38.267 39.000 -0.064 0.000 1.041 138 F HN 0.107 nan 8.300 nan 0.000 0.512 139 E N -1.718 118.427 120.200 -0.092 0.000 2.435 139 E HA -0.077 4.273 4.350 0.000 0.000 0.195 139 E C 1.108 177.306 176.600 -0.669 0.000 1.029 139 E CA 0.465 56.667 56.400 -0.329 0.000 0.865 139 E CB 0.065 29.518 29.700 -0.413 0.000 0.833 139 E HN 0.497 nan 8.360 nan 0.000 0.510 140 H N -2.009 116.910 119.070 -0.252 0.000 3.440 140 H HA -0.004 4.552 4.556 0.000 0.000 0.259 140 H C 1.296 176.452 175.328 -0.287 0.000 1.120 140 H CA 0.113 55.992 56.048 -0.282 0.000 1.191 140 H CB 0.352 29.875 29.762 -0.399 0.000 1.537 140 H HN 0.254 nan 8.280 nan 0.000 0.547 141 Y N 1.794 121.741 120.300 -0.588 0.000 2.421 141 Y HA 0.087 4.637 4.550 0.000 0.000 0.292 141 Y C 1.113 176.801 175.900 -0.353 0.000 1.136 141 Y CA 0.464 58.168 58.100 -0.660 0.000 1.255 141 Y CB -0.206 37.451 38.460 -1.339 0.000 0.991 141 Y HN -0.152 nan 8.280 nan 0.000 0.552 142 K N 0.491 120.489 120.400 -0.669 0.000 2.437 142 K HA 0.049 4.369 4.320 0.000 0.000 0.205 142 K C 0.303 176.756 176.600 -0.245 0.000 1.026 142 K CA 0.217 56.182 56.287 -0.537 0.000 1.153 142 K CB 0.216 32.319 32.500 -0.661 0.000 0.863 142 K HN 0.226 nan 8.250 nan 0.000 0.502 143 D N 1.108 121.414 120.400 -0.156 0.000 2.219 143 D HA -0.084 4.556 4.640 0.000 0.000 0.205 143 D C 1.219 177.490 176.300 -0.048 0.000 0.970 143 D CA 1.022 54.987 54.000 -0.058 0.000 0.851 143 D CB 0.276 41.083 40.800 0.012 0.000 0.943 143 D HN 0.214 nan 8.370 nan 0.000 0.488 144 L N 0.616 121.801 121.223 -0.063 0.000 2.685 144 L HA 0.198 4.538 4.340 0.000 0.000 0.233 144 L C 0.127 176.970 176.870 -0.046 0.000 1.173 144 L CA 0.046 54.862 54.840 -0.040 0.000 0.961 144 L CB 0.183 42.224 42.059 -0.029 0.000 1.217 144 L HN -0.250 nan 8.230 nan 0.000 0.478 145 E N 1.380 121.538 120.200 -0.069 0.000 2.081 145 E HA 0.212 4.562 4.350 0.000 0.000 0.276 145 E C -0.421 176.158 176.600 -0.035 0.000 0.950 145 E CA -0.445 55.916 56.400 -0.065 0.000 0.776 145 E CB 1.185 30.816 29.700 -0.115 0.000 1.094 145 E HN 0.085 nan 8.360 nan 0.000 0.402 146 K N 0.881 121.271 120.400 -0.017 0.000 2.451 146 K HA 0.093 4.413 4.320 0.000 0.000 0.280 146 K C 1.036 177.643 176.600 0.012 0.000 1.020 146 K CA 0.926 57.214 56.287 0.000 0.000 1.008 146 K CB 0.489 32.989 32.500 0.001 0.000 0.917 146 K HN 0.819 nan 8.250 nan 0.000 0.478 147 G N 2.367 111.191 108.800 0.040 0.000 2.179 147 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 147 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 147 G C -0.401 174.567 174.900 0.115 0.000 0.977 147 G CA 0.021 45.167 45.100 0.077 0.000 0.641 147 G HN 0.478 nan 8.290 nan 0.000 0.533 148 K N 0.542 120.984 120.400 0.070 0.000 2.323 148 K HA 0.560 4.880 4.320 0.000 0.000 0.259 148 K C -0.119 176.516 176.600 0.058 0.000 0.947 148 K CA -0.522 55.753 56.287 -0.021 0.000 0.819 148 K CB 2.014 34.439 32.500 -0.124 0.000 1.109 148 K HN 0.552 nan 8.250 nan 0.000 0.429 149 W N 0.408 121.650 121.300 -0.096 0.000 3.031 149 W HA 0.673 5.333 4.660 0.000 0.000 0.337 149 W C -1.485 174.979 176.519 -0.091 0.000 1.187 149 W CA -1.114 56.170 57.345 -0.102 0.000 1.166 149 W CB 0.450 29.862 29.460 -0.080 0.000 1.437 149 W HN 0.054 nan 8.180 nan 0.000 0.551 150 V N 2.051 122.017 119.914 0.087 0.000 2.686 150 V HA 0.417 4.537 4.120 0.000 0.000 0.306 150 V C -0.605 175.555 176.094 0.111 0.000 1.065 150 V CA -0.945 61.333 62.300 -0.036 0.000 0.894 150 V CB 1.893 33.701 31.823 -0.026 0.000 1.004 150 V HN 0.539 nan 8.190 nan 0.000 0.424 151 K N 3.523 123.992 120.400 0.114 0.000 2.463 151 K HA 0.707 5.027 4.320 0.000 0.000 0.255 151 K C -1.416 175.194 176.600 0.015 0.000 0.942 151 K CA -0.488 55.867 56.287 0.113 0.000 0.814 151 K CB 2.110 34.753 32.500 0.237 0.000 1.122 151 K HN 0.476 nan 8.250 nan 0.000 0.425 152 V N 4.758 124.662 119.914 -0.018 0.000 2.498 152 V HA 0.095 4.215 4.120 0.000 0.000 0.279 152 V C 0.713 176.769 176.094 -0.063 0.000 1.048 152 V CA -0.056 62.200 62.300 -0.075 0.000 0.967 152 V CB 1.421 33.193 31.823 -0.084 0.000 0.988 152 V HN 0.887 nan 8.190 nan 0.000 0.473 153 E N 3.071 123.214 120.200 -0.095 0.000 2.206 153 E HA 0.339 4.689 4.350 0.000 0.000 0.195 153 E C 0.817 177.381 176.600 -0.060 0.000 0.935 153 E CA 0.947 57.314 56.400 -0.056 0.000 0.875 153 E CB 1.018 30.691 29.700 -0.045 0.000 0.841 153 E HN 0.862 nan 8.360 nan 0.000 0.477 154 G N -0.075 108.648 108.800 -0.128 0.000 2.315 154 G HA2 0.248 4.208 3.960 0.000 0.000 0.294 154 G HA3 0.248 4.208 3.960 0.000 0.000 0.294 154 G C -1.937 172.868 174.900 -0.159 0.000 1.300 154 G CA -0.985 44.069 45.100 -0.077 0.000 0.843 154 G HN 0.011 nan 8.290 nan 0.000 0.527 155 W N 0.267 121.579 121.300 0.019 0.000 2.415 155 W HA 0.721 5.381 4.660 0.000 0.000 0.355 155 W C 0.536 177.061 176.519 0.010 0.000 1.161 155 W CA -0.238 57.116 57.345 0.015 0.000 1.315 155 W CB 1.508 30.981 29.460 0.022 0.000 1.261 155 W HN 0.567 nan 8.180 nan 0.000 0.636 156 E N 0.706 121.077 120.200 0.285 0.000 2.416 156 E HA 0.174 4.524 4.350 0.000 0.000 0.273 156 E C -0.437 176.254 176.600 0.152 0.000 0.935 156 E CA -1.072 55.426 56.400 0.163 0.000 0.784 156 E CB 1.606 31.362 29.700 0.093 0.000 1.301 156 E HN 0.415 nan 8.360 nan 0.000 0.454 157 N N 0.072 118.827 118.700 0.091 0.000 2.366 157 N HA 0.168 4.908 4.740 0.000 0.000 0.277 157 N C 0.624 176.163 175.510 0.049 0.000 1.275 157 N CA 0.188 53.273 53.050 0.059 0.000 0.964 157 N CB 0.090 38.598 38.487 0.036 0.000 1.167 157 N HN 0.468 nan 8.380 nan 0.000 0.568 158 A N -0.768 122.067 122.820 0.026 0.000 1.930 158 A HA -0.133 4.187 4.320 0.000 0.000 0.217 158 A C 1.875 179.468 177.584 0.015 0.000 1.175 158 A CA 1.120 53.167 52.037 0.016 0.000 0.627 158 A CB -0.677 18.322 19.000 -0.002 0.000 0.815 158 A HN 0.694 nan 8.150 nan 0.000 0.443 159 E N 0.050 120.259 120.200 0.014 0.000 2.077 159 E HA -0.128 4.222 4.350 0.000 0.000 0.193 159 E C 2.336 178.947 176.600 0.018 0.000 0.989 159 E CA 1.251 57.658 56.400 0.012 0.000 0.800 159 E CB -0.649 29.058 29.700 0.011 0.000 0.746 159 E HN 0.560 nan 8.360 nan 0.000 0.452 160 A N 1.194 124.030 122.820 0.026 0.000 2.024 160 A HA -0.102 4.218 4.320 0.000 0.000 0.220 160 A C 2.327 179.927 177.584 0.028 0.000 1.164 160 A CA 1.955 54.009 52.037 0.029 0.000 0.643 160 A CB -0.372 18.651 19.000 0.039 0.000 0.806 160 A HN 0.259 nan 8.150 nan 0.000 0.451 161 A N -0.071 122.768 122.820 0.031 0.000 1.898 161 A HA -0.033 4.287 4.320 0.000 0.000 0.214 161 A C 2.053 179.647 177.584 0.017 0.000 1.183 161 A CA 1.339 53.393 52.037 0.029 0.000 0.622 161 A CB -0.310 18.711 19.000 0.035 0.000 0.824 161 A HN 0.504 nan 8.150 nan 0.000 0.444 162 K N 0.122 120.528 120.400 0.010 0.000 2.147 162 K HA -0.061 4.259 4.320 0.000 0.000 0.205 162 K C 2.179 178.784 176.600 0.008 0.000 1.049 162 K CA 1.138 57.425 56.287 0.001 0.000 0.936 162 K CB -0.286 32.210 32.500 -0.007 0.000 0.722 162 K HN 0.425 nan 8.250 nan 0.000 0.446 163 A N 1.598 124.427 122.820 0.015 0.000 1.897 163 A HA -0.166 4.154 4.320 0.000 0.000 0.215 163 A C 2.105 179.706 177.584 0.027 0.000 1.181 163 A CA 1.418 53.467 52.037 0.020 0.000 0.620 163 A CB -0.300 18.711 19.000 0.018 0.000 0.821 163 A HN 0.243 nan 8.150 nan 0.000 0.443 164 E N 0.593 120.808 120.200 0.025 0.000 2.118 164 E HA -0.165 4.185 4.350 0.000 0.000 0.195 164 E C 1.627 178.253 176.600 0.043 0.000 0.992 164 E CA 1.590 58.007 56.400 0.029 0.000 0.804 164 E CB -0.418 29.295 29.700 0.022 0.000 0.741 164 E HN 0.653 nan 8.360 nan 0.000 0.458 165 I N -0.675 119.919 120.570 0.039 0.000 2.233 165 I HA -0.228 3.942 4.170 0.000 0.000 0.243 165 I C 2.258 178.430 176.117 0.092 0.000 1.093 165 I CA 0.751 62.083 61.300 0.053 0.000 1.380 165 I CB -0.299 37.709 38.000 0.013 0.000 1.067 165 I HN 0.013 nan 8.210 nan 0.000 0.413 166 V N 1.323 121.276 119.914 0.064 0.000 2.252 166 V HA -0.373 3.747 4.120 0.000 0.000 0.249 166 V C 2.763 178.937 176.094 0.133 0.000 1.056 166 V CA 2.258 64.620 62.300 0.102 0.000 1.022 166 V CB -1.174 30.683 31.823 0.057 0.000 0.641 166 V HN 0.529 nan 8.190 nan 0.000 0.445 167 A N -0.625 122.246 122.820 0.084 0.000 1.908 167 A HA -0.220 4.100 4.320 0.000 0.000 0.218 167 A C 2.418 180.047 177.584 0.074 0.000 1.181 167 A CA 2.457 54.533 52.037 0.065 0.000 0.627 167 A CB -0.619 18.405 19.000 0.040 0.000 0.818 167 A HN 0.535 nan 8.150 nan 0.000 0.445 168 S N -1.770 113.986 115.700 0.094 0.000 2.470 168 S HA 0.063 4.533 4.470 0.000 0.000 0.225 168 S C 1.488 176.164 174.600 0.127 0.000 1.006 168 S CA 0.638 58.889 58.200 0.086 0.000 0.934 168 S CB -0.352 62.893 63.200 0.076 0.000 0.778 168 S HN 0.589 nan 8.310 nan 0.000 0.517 169 F N 3.104 123.070 119.950 0.026 0.000 2.084 169 F HA -0.041 4.486 4.527 0.000 0.000 0.296 169 F C 2.284 178.099 175.800 0.024 0.000 1.111 169 F CA 1.353 59.374 58.000 0.035 0.000 1.224 169 F CB -0.266 38.752 39.000 0.031 0.000 0.991 169 F HN 0.016 nan 8.300 nan 0.000 0.471 170 E N 0.408 120.634 120.200 0.042 0.000 2.097 170 E HA -0.277 4.073 4.350 0.000 0.000 0.196 170 E C 2.341 178.878 176.600 -0.104 0.000 1.000 170 E CA 1.323 57.689 56.400 -0.057 0.000 0.804 170 E CB -0.624 29.096 29.700 0.033 0.000 0.740 170 E HN 0.421 nan 8.360 nan 0.000 0.454 171 R N 0.325 120.794 120.500 -0.051 0.000 2.237 171 R HA -0.007 4.333 4.340 0.000 0.000 0.219 171 R C 1.930 178.186 176.300 -0.074 0.000 1.080 171 R CA 0.893 56.965 56.100 -0.047 0.000 0.995 171 R CB 0.031 30.322 30.300 -0.016 0.000 0.875 171 R HN 0.098 nan 8.270 nan 0.000 0.462 172 A N 0.931 123.680 122.820 -0.119 0.000 1.970 172 A HA -0.055 4.265 4.320 0.000 0.000 0.216 172 A C 1.582 179.075 177.584 -0.153 0.000 1.170 172 A CA 0.812 52.778 52.037 -0.118 0.000 0.645 172 A CB 0.024 18.956 19.000 -0.114 0.000 0.816 172 A HN 0.291 nan 8.150 nan 0.000 0.447 173 K N 0.377 120.639 120.400 -0.230 0.000 2.035 173 K HA 0.021 4.341 4.320 0.000 0.000 0.213 173 K C -0.258 176.271 176.600 -0.118 0.000 1.027 173 K CA 0.352 56.521 56.287 -0.197 0.000 0.950 173 K CB -0.557 31.796 32.500 -0.245 0.000 0.790 173 K HN 0.239 nan 8.250 nan 0.000 0.448 174 N N 2.823 121.459 118.700 -0.106 0.000 2.348 174 N HA -0.038 4.702 4.740 0.000 0.000 0.286 174 N C -0.274 175.203 175.510 -0.056 0.000 1.371 174 N CA 1.021 54.031 53.050 -0.066 0.000 0.966 174 N CB 0.171 38.626 38.487 -0.053 0.000 1.356 174 N HN 0.219 nan 8.380 nan 0.000 0.490 175 K N 0.000 120.371 120.400 -0.048 0.000 2.780 175 K HA 0.000 4.320 4.320 0.000 0.000 0.191 175 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 175 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543