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 2dpd_1_A DATA FIRST_RESID 8 DATA SEQUENCE STGFLVKQRA FLKLYMITMT EQERLYGLKL LEVLRSEFKE IGFKPNHTEV DATA SEQUENCE YRSLHELLDD GILKQIKVKK EGAKLQEVVL YQFKDYEAAK LYKKQLKVEL DATA SEQUENCE DRSKKLIEKA LSDNF 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.635 174.600 0.059 0.000 1.055 8 S CA 0.000 58.227 58.200 0.045 0.000 1.107 8 S CB 0.000 63.232 63.200 0.053 0.000 0.593 9 T N -2.096 112.486 114.554 0.047 0.000 7.879 9 T HA -0.230 4.120 4.350 -0.000 0.000 0.329 9 T C 2.223 176.979 174.700 0.092 0.000 1.790 9 T CA 2.051 64.183 62.100 0.054 0.000 2.688 9 T CB -2.537 66.351 68.868 0.034 0.000 2.624 9 T HN 2.448 nan 8.240 nan 0.000 1.233 10 G N 0.240 109.095 108.800 0.092 0.000 2.225 10 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.267 10 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.267 10 G C 0.059 175.040 174.900 0.136 0.000 1.024 10 G CA 0.507 45.660 45.100 0.090 0.000 0.784 10 G HN 1.005 nan 8.290 nan 0.000 0.507 11 F N -0.340 119.608 119.950 -0.002 0.000 2.220 11 F HA 0.725 5.252 4.527 0.000 0.000 0.203 11 F C 1.346 177.142 175.800 -0.007 0.000 0.733 11 F CA -0.580 57.416 58.000 -0.006 0.000 1.109 11 F CB -0.008 38.986 39.000 -0.010 0.000 2.166 11 F HN 0.066 nan 8.300 nan 0.000 0.659 12 L N 0.945 121.910 121.223 -0.429 0.000 2.399 12 L HA 0.315 4.655 4.340 -0.000 0.000 0.265 12 L C -0.367 176.441 176.870 -0.104 0.000 1.089 12 L CA -1.008 53.581 54.840 -0.419 0.000 0.802 12 L CB 1.241 42.947 42.059 -0.588 0.000 1.180 12 L HN 0.222 nan 8.230 nan 0.000 0.454 13 V N 3.572 123.430 119.914 -0.093 0.000 2.617 13 V HA -0.014 4.106 4.120 -0.000 0.000 0.304 13 V C 0.460 176.556 176.094 0.003 0.000 1.040 13 V CA -0.198 62.094 62.300 -0.014 0.000 1.149 13 V CB 0.311 32.147 31.823 0.021 0.000 0.914 13 V HN 0.564 nan 8.190 nan 0.000 0.487 14 K N 4.818 125.242 120.400 0.039 0.000 2.230 14 K HA 0.082 4.402 4.320 -0.000 0.000 0.253 14 K C 0.934 177.554 176.600 0.033 0.000 1.008 14 K CA 0.007 56.317 56.287 0.039 0.000 0.910 14 K CB 0.441 32.978 32.500 0.063 0.000 0.994 14 K HN 0.822 nan 8.250 nan 0.000 0.495 15 Q N 1.211 121.009 119.800 -0.002 0.000 2.046 15 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 15 Q C 1.909 177.977 176.000 0.113 0.000 0.975 15 Q CA 1.692 57.484 55.803 -0.020 0.000 0.836 15 Q CB 0.125 28.833 28.738 -0.051 0.000 0.896 15 Q HN 0.489 nan 8.270 nan 0.000 0.428 16 R N 0.053 120.615 120.500 0.102 0.000 2.096 16 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 16 R C 2.020 178.423 176.300 0.172 0.000 1.127 16 R CA 1.422 57.597 56.100 0.125 0.000 0.968 16 R CB -0.987 29.369 30.300 0.094 0.000 0.861 16 R HN 0.152 nan 8.270 nan 0.000 0.440 17 A N 0.802 123.727 122.820 0.175 0.000 1.902 17 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 17 A C 2.097 179.776 177.584 0.159 0.000 1.181 17 A CA 1.222 53.367 52.037 0.181 0.000 0.623 17 A CB -0.753 18.328 19.000 0.134 0.000 0.818 17 A HN 0.409 nan 8.150 nan 0.000 0.443 18 F N 0.666 120.632 119.950 0.026 0.000 2.126 18 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 18 F C 1.912 177.819 175.800 0.178 0.000 1.096 18 F CA 1.853 59.885 58.000 0.053 0.000 1.255 18 F CB -0.185 38.787 39.000 -0.047 0.000 0.997 18 F HN 0.158 nan 8.300 nan 0.000 0.479 19 L N -0.032 121.420 121.223 0.382 0.000 1.988 19 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 19 L C 2.482 179.464 176.870 0.187 0.000 1.071 19 L CA 1.512 56.524 54.840 0.287 0.000 0.744 19 L CB -0.950 41.233 42.059 0.206 0.000 0.893 19 L HN -0.041 nan 8.230 nan 0.000 0.433 20 K N 0.023 120.521 120.400 0.164 0.000 2.077 20 K HA -0.286 4.034 4.320 -0.000 0.000 0.213 20 K C 2.071 178.748 176.600 0.129 0.000 1.051 20 K CA 1.850 58.240 56.287 0.173 0.000 0.929 20 K CB -0.621 32.067 32.500 0.312 0.000 0.715 20 K HN 0.075 nan 8.250 nan 0.000 0.451 21 L N 0.665 121.903 121.223 0.025 0.000 1.978 21 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 21 L C 2.102 178.912 176.870 -0.099 0.000 1.075 21 L CA 1.841 56.610 54.840 -0.120 0.000 0.767 21 L CB -0.857 41.034 42.059 -0.279 0.000 0.890 21 L HN 0.180 nan 8.230 nan 0.000 0.434 22 Y N -1.143 119.092 120.300 -0.108 0.000 2.151 22 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 22 Y C 2.496 178.382 175.900 -0.023 0.000 1.166 22 Y CA 2.189 60.252 58.100 -0.061 0.000 1.163 22 Y CB -0.413 38.034 38.460 -0.022 0.000 0.974 22 Y HN 0.230 nan 8.280 nan 0.000 0.511 23 M N -0.524 119.151 119.600 0.124 0.000 2.073 23 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 23 M C 2.105 178.428 176.300 0.038 0.000 1.070 23 M CA 1.827 57.145 55.300 0.031 0.000 1.103 23 M CB -0.732 31.844 32.600 -0.040 0.000 1.321 23 M HN 0.197 nan 8.290 nan 0.000 0.405 24 I N -0.637 119.988 120.570 0.090 0.000 2.163 24 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 24 I C 2.181 178.424 176.117 0.210 0.000 1.085 24 I CA 1.753 63.171 61.300 0.196 0.000 1.347 24 I CB -0.694 37.439 38.000 0.223 0.000 1.044 24 I HN 0.382 nan 8.210 nan 0.000 0.408 25 T N 0.044 114.651 114.554 0.088 0.000 2.777 25 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 25 T C 1.849 176.600 174.700 0.084 0.000 1.040 25 T CA 1.362 63.502 62.100 0.066 0.000 1.141 25 T CB -0.245 68.587 68.868 -0.059 0.000 0.868 25 T HN 0.231 nan 8.240 nan 0.000 0.444 26 M N 1.070 120.710 119.600 0.066 0.000 2.229 26 M HA -0.057 4.422 4.480 -0.000 0.000 0.264 26 M C 2.437 178.757 176.300 0.033 0.000 1.063 26 M CA 1.125 56.456 55.300 0.052 0.000 1.114 26 M CB -0.490 32.140 32.600 0.050 0.000 1.387 26 M HN 0.190 nan 8.290 nan 0.000 0.420 27 T N -0.032 114.522 114.554 -0.000 0.000 2.788 27 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 27 T C 1.473 176.206 174.700 0.055 0.000 1.044 27 T CA 1.367 63.406 62.100 -0.101 0.000 1.139 27 T CB -0.307 68.278 68.868 -0.472 0.000 0.867 27 T HN 0.479 nan 8.240 nan 0.000 0.454 28 E N 0.828 121.183 120.200 0.257 0.000 2.171 28 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 28 E C 2.307 178.992 176.600 0.140 0.000 0.997 28 E CA 1.235 57.819 56.400 0.306 0.000 0.810 28 E CB -0.062 29.807 29.700 0.280 0.000 0.738 28 E HN 0.600 nan 8.360 nan 0.000 0.467 29 Q N -0.886 118.967 119.800 0.089 0.000 2.423 29 Q HA 0.110 4.450 4.340 -0.000 0.000 0.231 29 Q C 0.561 176.584 176.000 0.039 0.000 0.894 29 Q CA 0.277 56.112 55.803 0.054 0.000 0.938 29 Q CB 0.792 29.555 28.738 0.042 0.000 1.079 29 Q HN -0.063 nan 8.270 nan 0.000 0.552 30 E N -0.249 119.971 120.200 0.033 0.000 2.446 30 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 30 E C -1.439 175.178 176.600 0.028 0.000 0.955 30 E CA -0.805 55.611 56.400 0.028 0.000 0.842 30 E CB 1.395 31.107 29.700 0.021 0.000 1.504 30 E HN -0.120 nan 8.360 nan 0.000 0.438 31 R N 1.101 121.627 120.500 0.042 0.000 2.338 31 R HA 0.560 4.900 4.340 -0.000 0.000 0.317 31 R C -0.813 175.542 176.300 0.092 0.000 0.968 31 R CA -0.409 55.730 56.100 0.064 0.000 0.849 31 R CB 0.473 30.818 30.300 0.075 0.000 1.128 31 R HN 0.424 nan 8.270 nan 0.000 0.448 32 L N 4.354 125.640 121.223 0.106 0.000 2.333 32 L HA 0.608 4.948 4.340 -0.000 0.000 0.263 32 L C -0.918 176.105 176.870 0.255 0.000 1.014 32 L CA -1.208 53.677 54.840 0.075 0.000 0.820 32 L CB 1.790 43.828 42.059 -0.036 0.000 1.352 32 L HN 0.662 nan 8.230 nan 0.000 0.421 33 Y N -1.638 118.748 120.300 0.144 0.000 2.698 33 Y HA 0.693 5.243 4.550 -0.000 0.000 0.332 33 Y C 0.976 176.952 175.900 0.126 0.000 1.119 33 Y CA -0.648 57.592 58.100 0.233 0.000 1.109 33 Y CB 0.715 39.301 38.460 0.210 0.000 1.308 33 Y HN 0.545 nan 8.280 nan 0.000 0.499 34 G N 1.083 110.098 108.800 0.359 0.000 2.628 34 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 34 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 34 G C 1.194 175.995 174.900 -0.164 0.000 1.240 34 G CA 1.491 46.593 45.100 0.003 0.000 0.792 34 G HN 0.636 nan 8.290 nan 0.000 0.593 35 L N 0.556 121.807 121.223 0.047 0.000 2.127 35 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 35 L C 2.727 179.490 176.870 -0.178 0.000 1.089 35 L CA 1.957 56.797 54.840 -0.001 0.000 0.757 35 L CB -0.773 41.424 42.059 0.230 0.000 0.899 35 L HN 0.292 nan 8.230 nan 0.000 0.434 36 K N 0.808 120.867 120.400 -0.569 0.000 1.965 36 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 36 K C 2.083 178.489 176.600 -0.324 0.000 1.046 36 K CA 1.590 57.532 56.287 -0.576 0.000 0.944 36 K CB -0.883 30.991 32.500 -1.042 0.000 0.726 36 K HN 0.078 nan 8.250 nan 0.000 0.441 37 L N 0.650 121.687 121.223 -0.311 0.000 2.021 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 37 L C 2.215 178.990 176.870 -0.158 0.000 1.074 37 L CA 1.921 56.650 54.840 -0.186 0.000 0.760 37 L CB -0.813 41.151 42.059 -0.159 0.000 0.889 37 L HN 0.422 nan 8.230 nan 0.000 0.433 38 L N -0.343 120.773 121.223 -0.179 0.000 1.990 38 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 38 L C 2.445 179.237 176.870 -0.131 0.000 1.072 38 L CA 1.984 56.732 54.840 -0.154 0.000 0.755 38 L CB -0.926 41.040 42.059 -0.156 0.000 0.889 38 L HN 0.340 nan 8.230 nan 0.000 0.432 39 E N -0.526 119.601 120.200 -0.122 0.000 2.106 39 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 39 E C 2.322 178.866 176.600 -0.094 0.000 0.984 39 E CA 1.423 57.766 56.400 -0.096 0.000 0.806 39 E CB -0.501 29.154 29.700 -0.075 0.000 0.750 39 E HN 0.473 nan 8.360 nan 0.000 0.458 40 V N 1.462 121.313 119.914 -0.105 0.000 2.343 40 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 40 V C 2.526 178.558 176.094 -0.102 0.000 1.051 40 V CA 1.371 63.614 62.300 -0.095 0.000 1.036 40 V CB -0.571 31.198 31.823 -0.090 0.000 0.654 40 V HN 0.195 nan 8.190 nan 0.000 0.451 41 L N -0.787 120.377 121.223 -0.098 0.000 2.056 41 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 41 L C 2.845 179.695 176.870 -0.033 0.000 1.078 41 L CA 1.532 56.340 54.840 -0.054 0.000 0.749 41 L CB -0.607 41.422 42.059 -0.051 0.000 0.901 41 L HN 0.214 nan 8.230 nan 0.000 0.433 42 R N -0.393 120.044 120.500 -0.106 0.000 2.080 42 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 42 R C 2.643 178.901 176.300 -0.070 0.000 1.137 42 R CA 1.891 57.919 56.100 -0.121 0.000 0.943 42 R CB -0.516 29.712 30.300 -0.119 0.000 0.846 42 R HN 0.320 nan 8.270 nan 0.000 0.431 43 S N 0.665 116.321 115.700 -0.072 0.000 2.354 43 S HA -0.238 4.232 4.470 -0.000 0.000 0.219 43 S C 1.862 176.407 174.600 -0.091 0.000 1.035 43 S CA 1.702 59.861 58.200 -0.068 0.000 1.037 43 S CB -0.255 62.904 63.200 -0.069 0.000 0.956 43 S HN 0.363 nan 8.310 nan 0.000 0.428 44 E N -0.910 119.196 120.200 -0.156 0.000 2.169 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 44 E C 1.491 177.837 176.600 -0.424 0.000 1.016 44 E CA 1.857 58.066 56.400 -0.318 0.000 0.817 44 E CB -0.188 29.233 29.700 -0.465 0.000 0.736 44 E HN 0.707 nan 8.360 nan 0.000 0.462 45 F N -0.149 119.778 119.950 -0.038 0.000 2.656 45 F HA 0.154 4.681 4.527 0.000 0.000 0.291 45 F C 2.050 177.850 175.800 -0.001 0.000 1.122 45 F CA 0.239 58.249 58.000 0.017 0.000 1.427 45 F CB -0.066 38.979 39.000 0.076 0.000 1.125 45 F HN -0.152 nan 8.300 nan 0.000 0.583 46 K N 0.979 121.435 120.400 0.093 0.000 2.137 46 K HA -0.367 3.953 4.320 -0.000 0.000 0.216 46 K C 1.983 178.618 176.600 0.059 0.000 1.052 46 K CA 2.370 58.686 56.287 0.047 0.000 0.939 46 K CB -0.242 32.260 32.500 0.003 0.000 0.724 46 K HN 0.367 nan 8.250 nan 0.000 0.465 47 E N 0.036 120.268 120.200 0.054 0.000 2.000 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 47 E C 2.078 178.727 176.600 0.082 0.000 1.011 47 E CA 1.736 58.167 56.400 0.051 0.000 0.836 47 E CB -0.178 29.543 29.700 0.034 0.000 0.778 47 E HN 0.273 nan 8.360 nan 0.000 0.462 48 I N -0.268 120.379 120.570 0.127 0.000 2.182 48 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 48 I C 1.716 177.912 176.117 0.130 0.000 1.073 48 I CA 2.142 63.533 61.300 0.152 0.000 1.335 48 I CB -0.247 37.912 38.000 0.264 0.000 1.031 48 I HN 0.605 nan 8.210 nan 0.000 0.420 49 G N -1.369 107.524 108.800 0.155 0.000 2.148 49 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.157 49 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.157 49 G C 0.161 175.136 174.900 0.125 0.000 1.012 49 G CA -0.213 44.949 45.100 0.104 0.000 0.677 49 G HN 0.215 nan 8.290 nan 0.000 0.506 50 F N 2.988 122.926 119.950 -0.020 0.000 2.411 50 F HA 0.654 5.181 4.527 -0.000 0.000 0.355 50 F C 0.417 176.176 175.800 -0.067 0.000 1.117 50 F CA -1.621 56.300 58.000 -0.132 0.000 1.139 50 F CB 0.796 39.571 39.000 -0.375 0.000 1.120 50 F HN 0.144 nan 8.300 nan 0.000 0.493 51 K N 7.729 127.898 120.400 -0.384 0.000 2.687 51 K HA 0.399 4.719 4.320 -0.000 0.000 0.197 51 K C -3.090 173.258 176.600 -0.419 0.000 1.049 51 K CA -1.591 54.450 56.287 -0.410 0.000 1.030 51 K CB 0.846 33.251 32.500 -0.157 0.000 1.261 51 K HN 0.348 nan 8.250 nan 0.000 0.565 52 P HA -0.021 nan 4.420 nan 0.000 0.272 52 P C -0.906 176.291 177.300 -0.171 0.000 1.223 52 P CA -0.291 62.599 63.100 -0.350 0.000 0.784 52 P CB 0.627 32.075 31.700 -0.419 0.000 0.923 53 N N 0.015 118.672 118.700 -0.072 0.000 2.447 53 N HA 0.034 4.774 4.740 -0.000 0.000 0.271 53 N C 1.492 176.977 175.510 -0.042 0.000 1.226 53 N CA -0.430 52.607 53.050 -0.022 0.000 0.980 53 N CB 0.032 38.520 38.487 0.001 0.000 1.206 53 N HN 0.473 nan 8.380 nan 0.000 0.558 54 H N -1.811 117.216 119.070 -0.071 0.000 2.363 54 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 54 H C 1.448 176.714 175.328 -0.103 0.000 1.074 54 H CA 2.003 57.970 56.048 -0.136 0.000 1.354 54 H CB -0.963 28.762 29.762 -0.063 0.000 1.397 54 H HN 0.705 nan 8.280 nan 0.000 0.516 55 T N -0.322 113.767 114.554 -0.776 0.000 2.833 55 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 55 T C 1.935 176.553 174.700 -0.137 0.000 1.054 55 T CA 1.651 63.520 62.100 -0.385 0.000 1.135 55 T CB -0.203 68.434 68.868 -0.386 0.000 0.869 55 T HN 0.303 nan 8.240 nan 0.000 0.466 56 E N 0.643 120.762 120.200 -0.135 0.000 2.051 56 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 56 E C 2.204 178.766 176.600 -0.064 0.000 0.991 56 E CA 1.283 57.649 56.400 -0.057 0.000 0.799 56 E CB -0.844 28.844 29.700 -0.020 0.000 0.748 56 E HN 0.408 nan 8.360 nan 0.000 0.449 57 V N 0.113 119.949 119.914 -0.130 0.000 2.287 57 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 57 V C 2.003 177.978 176.094 -0.199 0.000 1.053 57 V CA 2.134 64.324 62.300 -0.184 0.000 1.027 57 V CB -0.674 30.977 31.823 -0.286 0.000 0.646 57 V HN 0.407 nan 8.190 nan 0.000 0.447 58 Y N -0.433 119.783 120.300 -0.140 0.000 2.352 58 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 58 Y C 2.758 178.397 175.900 -0.434 0.000 1.136 58 Y CA 1.005 58.934 58.100 -0.286 0.000 1.227 58 Y CB -0.094 38.291 38.460 -0.126 0.000 0.991 58 Y HN 0.121 nan 8.280 nan 0.000 0.545 59 R N -0.138 120.343 120.500 -0.030 0.000 2.064 59 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 59 R C 2.425 178.722 176.300 -0.005 0.000 1.144 59 R CA 1.616 57.725 56.100 0.016 0.000 0.932 59 R CB -0.556 29.771 30.300 0.044 0.000 0.833 59 R HN 0.206 nan 8.270 nan 0.000 0.429 60 S N 1.469 117.162 115.700 -0.011 0.000 2.381 60 S HA -0.208 4.262 4.470 -0.000 0.000 0.230 60 S C 1.892 176.471 174.600 -0.035 0.000 1.052 60 S CA 1.363 59.564 58.200 0.003 0.000 1.068 60 S CB -0.391 62.818 63.200 0.015 0.000 0.918 60 S HN 0.104 nan 8.310 nan 0.000 0.448 61 L N 1.280 122.426 121.223 -0.129 0.000 2.017 61 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 61 L C 2.187 179.065 176.870 0.013 0.000 1.073 61 L CA 1.809 56.537 54.840 -0.187 0.000 0.745 61 L CB -1.329 40.544 42.059 -0.311 0.000 0.894 61 L HN 0.466 nan 8.230 nan 0.000 0.432 62 H N -1.476 117.665 119.070 0.119 0.000 2.457 62 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 62 H C 2.010 177.386 175.328 0.081 0.000 1.064 62 H CA 0.791 56.914 56.048 0.125 0.000 1.330 62 H CB 0.243 30.070 29.762 0.110 0.000 1.395 62 H HN 0.467 nan 8.280 nan 0.000 0.541 63 E N 1.119 121.410 120.200 0.151 0.000 2.007 63 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 63 E C 2.120 178.750 176.600 0.050 0.000 0.999 63 E CA 0.963 57.409 56.400 0.077 0.000 0.811 63 E CB -0.155 29.569 29.700 0.040 0.000 0.762 63 E HN 0.387 nan 8.360 nan 0.000 0.450 64 L N 1.064 122.311 121.223 0.040 0.000 2.197 64 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 64 L C 2.410 179.342 176.870 0.102 0.000 1.095 64 L CA 0.776 55.642 54.840 0.043 0.000 0.764 64 L CB -0.417 41.669 42.059 0.047 0.000 0.897 64 L HN 0.219 nan 8.230 nan 0.000 0.436 65 L N -0.716 120.601 121.223 0.156 0.000 1.973 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 65 L C 2.263 179.195 176.870 0.104 0.000 1.073 65 L CA 1.346 56.289 54.840 0.172 0.000 0.746 65 L CB -0.653 41.544 42.059 0.231 0.000 0.891 65 L HN 0.268 nan 8.230 nan 0.000 0.433 66 D N 0.055 120.507 120.400 0.088 0.000 2.182 66 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 66 D C 1.510 177.826 176.300 0.027 0.000 0.986 66 D CA 1.139 55.170 54.000 0.051 0.000 0.847 66 D CB -0.315 40.514 40.800 0.047 0.000 0.942 66 D HN 0.319 nan 8.370 nan 0.000 0.467 67 D N -0.405 120.003 120.400 0.012 0.000 2.363 67 D HA 0.065 4.705 4.640 -0.000 0.000 0.220 67 D C 1.577 177.882 176.300 0.007 0.000 0.994 67 D CA 0.837 54.825 54.000 -0.021 0.000 0.890 67 D CB -0.031 40.714 40.800 -0.092 0.000 0.906 67 D HN 0.275 nan 8.370 nan 0.000 0.530 68 G N 0.695 109.520 108.800 0.043 0.000 2.179 68 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 68 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 68 G C 1.030 175.985 174.900 0.091 0.000 1.010 68 G CA 0.506 45.645 45.100 0.064 0.000 0.736 68 G HN 0.338 nan 8.290 nan 0.000 0.513 69 I N -0.365 120.267 120.570 0.102 0.000 2.277 69 I HA 0.223 4.393 4.170 -0.000 0.000 0.243 69 I C 1.743 178.016 176.117 0.260 0.000 1.094 69 I CA 1.274 62.679 61.300 0.175 0.000 1.393 69 I CB -0.128 37.975 38.000 0.171 0.000 1.078 69 I HN 0.298 nan 8.210 nan 0.000 0.417 70 L N -0.205 121.146 121.223 0.214 0.000 2.286 70 L HA 0.497 4.837 4.340 -0.000 0.000 0.265 70 L C -0.448 176.539 176.870 0.196 0.000 1.012 70 L CA -0.884 54.090 54.840 0.224 0.000 0.818 70 L CB 1.575 43.782 42.059 0.247 0.000 1.337 70 L HN 0.014 nan 8.230 nan 0.000 0.438 71 K N 0.185 120.680 120.400 0.157 0.000 2.512 71 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 71 K C -1.538 175.010 176.600 -0.087 0.000 0.966 71 K CA -1.025 55.299 56.287 0.062 0.000 0.851 71 K CB 2.101 34.630 32.500 0.049 0.000 1.395 71 K HN 0.450 nan 8.250 nan 0.000 0.440 72 Q N 1.192 120.893 119.800 -0.165 0.000 2.222 72 Q HA 0.483 4.823 4.340 -0.000 0.000 0.252 72 Q C -0.562 175.326 176.000 -0.187 0.000 0.926 72 Q CA -0.979 54.628 55.803 -0.326 0.000 0.899 72 Q CB 1.471 30.048 28.738 -0.268 0.000 1.250 72 Q HN 0.436 nan 8.270 nan 0.000 0.441 73 I N 1.167 121.620 120.570 -0.194 0.000 2.619 73 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 73 I C -0.158 175.897 176.117 -0.104 0.000 1.100 73 I CA -0.601 60.633 61.300 -0.109 0.000 1.043 73 I CB 1.814 39.772 38.000 -0.071 0.000 1.239 73 I HN 0.619 nan 8.210 nan 0.000 0.420 74 K N 3.223 123.577 120.400 -0.077 0.000 2.708 74 K HA 0.209 4.529 4.320 -0.000 0.000 0.219 74 K C 0.587 177.148 176.600 -0.064 0.000 1.068 74 K CA -0.194 56.050 56.287 -0.071 0.000 1.212 74 K CB 0.103 32.568 32.500 -0.058 0.000 0.978 74 K HN 0.582 nan 8.250 nan 0.000 0.475 75 V N -1.537 118.340 119.914 -0.063 0.000 3.976 75 V HA 0.015 4.135 4.120 -0.000 0.000 0.288 75 V C 0.066 176.121 176.094 -0.066 0.000 1.047 75 V CA -0.206 62.062 62.300 -0.053 0.000 1.072 75 V CB 0.365 32.164 31.823 -0.039 0.000 1.191 75 V HN 0.143 nan 8.190 nan 0.000 0.464 76 K N 0.659 121.027 120.400 -0.053 0.000 2.559 76 K HA 0.412 4.732 4.320 -0.000 0.000 0.249 76 K C -0.887 175.684 176.600 -0.049 0.000 0.958 76 K CA -0.497 55.756 56.287 -0.057 0.000 0.901 76 K CB 1.658 34.134 32.500 -0.040 0.000 1.124 76 K HN 0.710 nan 8.250 nan 0.000 0.437 77 K N 3.850 124.208 120.400 -0.071 0.000 2.250 77 K HA 0.082 4.402 4.320 -0.000 0.000 0.280 77 K C 0.203 176.787 176.600 -0.026 0.000 1.098 77 K CA -0.022 56.243 56.287 -0.037 0.000 0.916 77 K CB 0.583 33.063 32.500 -0.033 0.000 1.209 77 K HN 0.514 nan 8.250 nan 0.000 0.461 78 E N 2.516 122.710 120.200 -0.011 0.000 2.005 78 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 78 E C 1.286 177.888 176.600 0.004 0.000 0.987 78 E CA 1.092 57.488 56.400 -0.007 0.000 0.814 78 E CB -0.110 29.587 29.700 -0.005 0.000 0.772 78 E HN 0.957 nan 8.360 nan 0.000 0.453 79 G N 0.746 109.553 108.800 0.011 0.000 5.431 79 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.322 79 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.322 79 G C 1.028 175.935 174.900 0.010 0.000 1.370 79 G CA 1.242 46.352 45.100 0.016 0.000 0.963 79 G HN 0.669 nan 8.290 nan 0.000 0.797 80 A N -0.655 122.170 122.820 0.008 0.000 2.606 80 A HA 0.658 4.978 4.320 -0.000 0.000 0.230 80 A C 0.984 178.569 177.584 0.002 0.000 1.279 80 A CA 1.448 53.489 52.037 0.005 0.000 1.010 80 A CB 0.519 19.523 19.000 0.006 0.000 1.271 80 A HN 0.689 nan 8.150 nan 0.000 0.584 81 K N -1.503 118.897 120.400 0.000 0.000 2.247 81 K HA 0.816 5.136 4.320 -0.000 0.000 0.264 81 K C -0.790 175.805 176.600 -0.009 0.000 1.034 81 K CA -0.625 55.660 56.287 -0.004 0.000 1.129 81 K CB 0.534 33.032 32.500 -0.004 0.000 1.646 81 K HN 0.075 nan 8.250 nan 0.000 0.738 82 L N 1.746 122.961 121.223 -0.013 0.000 2.435 82 L HA 0.188 4.528 4.340 -0.000 0.000 0.259 82 L C -1.701 175.154 176.870 -0.025 0.000 1.563 82 L CA -0.010 54.819 54.840 -0.018 0.000 0.789 82 L CB 0.497 42.547 42.059 -0.014 0.000 0.989 82 L HN 0.627 nan 8.230 nan 0.000 0.522 83 Q N -0.103 119.676 119.800 -0.035 0.000 2.282 83 Q HA 0.581 4.921 4.340 -0.000 0.000 0.260 83 Q C -0.828 175.131 176.000 -0.069 0.000 0.964 83 Q CA -0.717 55.058 55.803 -0.047 0.000 0.880 83 Q CB 2.159 30.868 28.738 -0.049 0.000 1.286 83 Q HN 0.374 nan 8.270 nan 0.000 0.445 84 E N 1.358 121.520 120.200 -0.064 0.000 2.338 84 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 84 E C -1.132 175.401 176.600 -0.111 0.000 1.029 84 E CA -0.299 56.055 56.400 -0.076 0.000 0.872 84 E CB 1.555 31.223 29.700 -0.054 0.000 1.015 84 E HN 0.353 nan 8.360 nan 0.000 0.417 85 V N 3.642 123.469 119.914 -0.145 0.000 2.752 85 V HA 0.098 4.218 4.120 -0.000 0.000 0.302 85 V C -0.779 175.225 176.094 -0.151 0.000 1.133 85 V CA -0.883 61.280 62.300 -0.230 0.000 0.919 85 V CB 2.241 33.762 31.823 -0.504 0.000 1.026 85 V HN 0.403 nan 8.190 nan 0.000 0.429 86 V N 6.560 126.438 119.914 -0.059 0.000 2.387 86 V HA 0.344 4.464 4.120 -0.000 0.000 0.260 86 V C 0.299 176.408 176.094 0.025 0.000 1.054 86 V CA -0.031 62.247 62.300 -0.036 0.000 0.967 86 V CB 0.557 32.374 31.823 -0.009 0.000 1.036 86 V HN 0.587 nan 8.190 nan 0.000 0.481 87 L N 4.563 125.762 121.223 -0.040 0.000 2.431 87 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 87 L C -0.761 176.031 176.870 -0.131 0.000 1.098 87 L CA -0.596 54.288 54.840 0.073 0.000 0.800 87 L CB 1.267 43.371 42.059 0.076 0.000 1.210 87 L HN 0.467 nan 8.230 nan 0.000 0.465 88 Y N -0.008 120.324 120.300 0.053 0.000 2.425 88 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 88 Y C -0.209 175.647 175.900 -0.073 0.000 0.969 88 Y CA -0.628 57.470 58.100 -0.003 0.000 1.052 88 Y CB 1.938 40.390 38.460 -0.014 0.000 1.215 88 Y HN 0.451 nan 8.280 nan 0.000 0.451 89 Q N 0.854 120.673 119.800 0.032 0.000 2.544 89 Q HA 0.587 4.927 4.340 -0.000 0.000 0.291 89 Q C -1.778 174.194 176.000 -0.046 0.000 1.068 89 Q CA -1.057 54.711 55.803 -0.059 0.000 0.785 89 Q CB 1.828 30.570 28.738 0.008 0.000 1.481 89 Q HN 0.437 nan 8.270 nan 0.000 0.430 90 F N 1.407 121.431 119.950 0.124 0.000 2.484 90 F HA 0.226 4.753 4.527 -0.000 0.000 0.360 90 F C 1.328 177.199 175.800 0.117 0.000 1.101 90 F CA 0.048 58.136 58.000 0.147 0.000 1.251 90 F CB 0.993 40.096 39.000 0.173 0.000 1.132 90 F HN 0.716 nan 8.300 nan 0.000 0.570 91 K N 0.632 121.234 120.400 0.337 0.000 2.157 91 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 91 K C -0.141 176.582 176.600 0.204 0.000 1.030 91 K CA 0.535 56.949 56.287 0.211 0.000 0.965 91 K CB 0.210 32.806 32.500 0.160 0.000 0.877 91 K HN 0.539 nan 8.250 nan 0.000 0.460 92 D N -0.046 120.483 120.400 0.214 0.000 2.446 92 D HA 0.023 4.663 4.640 -0.000 0.000 0.251 92 D C -0.219 176.164 176.300 0.139 0.000 1.137 92 D CA -0.449 53.639 54.000 0.146 0.000 0.890 92 D CB 0.625 41.478 40.800 0.089 0.000 1.071 92 D HN 0.144 nan 8.370 nan 0.000 0.528 93 Y N 3.452 123.718 120.300 -0.056 0.000 2.439 93 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 93 Y C 1.566 177.342 175.900 -0.207 0.000 1.130 93 Y CA 1.445 59.361 58.100 -0.307 0.000 1.254 93 Y CB 0.433 38.617 38.460 -0.462 0.000 1.000 93 Y HN 0.421 nan 8.280 nan 0.000 0.554 94 E N -0.039 120.063 120.200 -0.163 0.000 2.047 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 94 E C 2.429 178.923 176.600 -0.175 0.000 0.987 94 E CA 0.992 57.275 56.400 -0.195 0.000 0.799 94 E CB -0.363 29.294 29.700 -0.071 0.000 0.752 94 E HN 0.512 nan 8.360 nan 0.000 0.449 95 A N 1.837 124.607 122.820 -0.083 0.000 1.927 95 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 95 A C 2.409 179.975 177.584 -0.030 0.000 1.185 95 A CA 2.140 54.157 52.037 -0.034 0.000 0.639 95 A CB -0.759 18.247 19.000 0.011 0.000 0.820 95 A HN 0.316 nan 8.150 nan 0.000 0.451 96 A N -0.603 122.165 122.820 -0.088 0.000 1.845 96 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 96 A C 2.088 179.570 177.584 -0.171 0.000 1.195 96 A CA 2.008 54.012 52.037 -0.055 0.000 0.616 96 A CB -0.562 18.388 19.000 -0.083 0.000 0.832 96 A HN 0.491 nan 8.150 nan 0.000 0.443 97 K N -1.073 119.054 120.400 -0.456 0.000 2.089 97 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 97 K C 1.823 178.323 176.600 -0.167 0.000 1.048 97 K CA 1.612 57.677 56.287 -0.371 0.000 0.926 97 K CB -0.353 31.875 32.500 -0.453 0.000 0.714 97 K HN 0.334 nan 8.250 nan 0.000 0.448 98 L N -0.273 120.885 121.223 -0.108 0.000 2.005 98 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 98 L C 2.041 178.932 176.870 0.034 0.000 1.072 98 L CA 1.676 56.496 54.840 -0.033 0.000 0.744 98 L CB -0.699 41.353 42.059 -0.012 0.000 0.895 98 L HN 0.239 nan 8.230 nan 0.000 0.433 99 Y N -0.083 120.176 120.300 -0.069 0.000 2.274 99 Y HA -0.335 4.215 4.550 -0.000 0.000 0.290 99 Y C 2.683 178.555 175.900 -0.048 0.000 1.145 99 Y CA 1.806 59.881 58.100 -0.041 0.000 1.203 99 Y CB 0.115 38.565 38.460 -0.016 0.000 0.984 99 Y HN 0.166 nan 8.280 nan 0.000 0.533 100 K N 0.577 120.915 120.400 -0.104 0.000 2.097 100 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 100 K C 1.940 178.427 176.600 -0.188 0.000 1.049 100 K CA 1.692 57.865 56.287 -0.190 0.000 0.933 100 K CB -0.015 32.413 32.500 -0.121 0.000 0.717 100 K HN 0.247 nan 8.250 nan 0.000 0.442 101 K N 0.218 120.540 120.400 -0.129 0.000 2.057 101 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 101 K C 2.276 178.813 176.600 -0.105 0.000 1.050 101 K CA 1.600 57.825 56.287 -0.104 0.000 0.935 101 K CB -0.055 32.401 32.500 -0.074 0.000 0.715 101 K HN 0.269 nan 8.250 nan 0.000 0.439 102 Q N 0.785 120.526 119.800 -0.098 0.000 2.077 102 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 102 Q C 2.162 178.071 176.000 -0.151 0.000 0.989 102 Q CA 1.409 57.159 55.803 -0.088 0.000 0.853 102 Q CB -0.267 28.460 28.738 -0.019 0.000 0.907 102 Q HN 0.304 nan 8.270 nan 0.000 0.418 103 L N 0.466 121.523 121.223 -0.277 0.000 2.201 103 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 103 L C 2.399 179.158 176.870 -0.185 0.000 1.105 103 L CA 0.738 55.409 54.840 -0.282 0.000 0.775 103 L CB -0.241 41.556 42.059 -0.438 0.000 0.913 103 L HN 0.114 nan 8.230 nan 0.000 0.440 104 K N 0.412 120.715 120.400 -0.162 0.000 2.002 104 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 104 K C 1.903 178.449 176.600 -0.089 0.000 1.048 104 K CA 1.581 57.797 56.287 -0.119 0.000 0.930 104 K CB -0.569 31.869 32.500 -0.102 0.000 0.714 104 K HN -0.018 nan 8.250 nan 0.000 0.438 105 V N 1.802 121.668 119.914 -0.080 0.000 2.282 105 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 105 V C 2.357 178.418 176.094 -0.055 0.000 1.057 105 V CA 2.157 64.423 62.300 -0.057 0.000 1.032 105 V CB -0.464 31.331 31.823 -0.045 0.000 0.645 105 V HN 0.433 nan 8.190 nan 0.000 0.447 106 E N -0.200 119.962 120.200 -0.064 0.000 2.049 106 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 106 E C 2.259 178.827 176.600 -0.054 0.000 1.007 106 E CA 1.570 57.937 56.400 -0.054 0.000 0.809 106 E CB -0.342 29.322 29.700 -0.060 0.000 0.749 106 E HN 0.508 nan 8.360 nan 0.000 0.450 107 L N 1.121 122.309 121.223 -0.058 0.000 2.079 107 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 107 L C 2.202 179.047 176.870 -0.042 0.000 1.081 107 L CA 1.082 55.897 54.840 -0.041 0.000 0.752 107 L CB -0.511 41.518 42.059 -0.049 0.000 0.896 107 L HN 0.053 nan 8.230 nan 0.000 0.433 108 D N 0.053 120.424 120.400 -0.048 0.000 2.104 108 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 108 D C 2.333 178.608 176.300 -0.043 0.000 0.994 108 D CA 1.187 55.163 54.000 -0.041 0.000 0.830 108 D CB -0.073 40.703 40.800 -0.040 0.000 0.959 108 D HN 0.181 nan 8.370 nan 0.000 0.452 109 R N 0.304 120.775 120.500 -0.048 0.000 2.083 109 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 109 R C 2.530 178.781 176.300 -0.081 0.000 1.137 109 R CA 1.248 57.314 56.100 -0.056 0.000 0.951 109 R CB -0.275 29.993 30.300 -0.054 0.000 0.851 109 R HN 0.012 nan 8.270 nan 0.000 0.434 110 S N 0.582 116.226 115.700 -0.092 0.000 2.359 110 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 110 S C 1.759 176.295 174.600 -0.105 0.000 1.039 110 S CA 1.562 59.684 58.200 -0.130 0.000 1.042 110 S CB -0.162 62.975 63.200 -0.105 0.000 0.915 110 S HN 0.305 nan 8.310 nan 0.000 0.439 111 K N 1.099 121.463 120.400 -0.060 0.000 2.020 111 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 111 K C 2.190 178.765 176.600 -0.043 0.000 1.050 111 K CA 1.718 57.981 56.287 -0.040 0.000 0.929 111 K CB -0.210 32.278 32.500 -0.021 0.000 0.714 111 K HN 0.142 nan 8.250 nan 0.000 0.443 112 K N 0.465 120.839 120.400 -0.043 0.000 2.020 112 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 112 K C 2.224 178.801 176.600 -0.039 0.000 1.050 112 K CA 1.944 58.211 56.287 -0.034 0.000 0.929 112 K CB -0.212 32.269 32.500 -0.031 0.000 0.714 112 K HN 0.162 nan 8.250 nan 0.000 0.443 113 L N 0.447 121.629 121.223 -0.069 0.000 1.990 113 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 113 L C 2.334 179.173 176.870 -0.052 0.000 1.072 113 L CA 0.987 55.781 54.840 -0.076 0.000 0.755 113 L CB -0.464 41.488 42.059 -0.179 0.000 0.889 113 L HN 0.199 nan 8.230 nan 0.000 0.432 114 I N -0.040 120.489 120.570 -0.068 0.000 2.163 114 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 114 I C 2.516 178.638 176.117 0.009 0.000 1.085 114 I CA 1.445 62.727 61.300 -0.029 0.000 1.347 114 I CB -0.773 37.205 38.000 -0.037 0.000 1.044 114 I HN 0.270 nan 8.210 nan 0.000 0.408 115 E N -0.177 120.024 120.200 0.001 0.000 2.204 115 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 115 E C 2.148 178.762 176.600 0.023 0.000 0.989 115 E CA 0.855 57.265 56.400 0.017 0.000 0.824 115 E CB -0.028 29.676 29.700 0.008 0.000 0.756 115 E HN 0.413 nan 8.360 nan 0.000 0.477 116 K N 0.730 121.137 120.400 0.012 0.000 2.062 116 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 116 K C 2.121 178.733 176.600 0.020 0.000 1.051 116 K CA 0.980 57.275 56.287 0.013 0.000 0.941 116 K CB -0.042 32.461 32.500 0.005 0.000 0.719 116 K HN 0.045 nan 8.250 nan 0.000 0.440 117 A N 1.647 124.484 122.820 0.029 0.000 1.883 117 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 117 A C 2.086 179.706 177.584 0.060 0.000 1.186 117 A CA 1.220 53.278 52.037 0.036 0.000 0.624 117 A CB -0.768 18.271 19.000 0.065 0.000 0.822 117 A HN 0.392 nan 8.150 nan 0.000 0.444 118 L N -0.253 121.040 121.223 0.117 0.000 2.265 118 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 118 L C 2.636 179.615 176.870 0.181 0.000 1.117 118 L CA 2.001 56.972 54.840 0.218 0.000 0.782 118 L CB -0.402 41.742 42.059 0.142 0.000 0.914 118 L HN 0.567 nan 8.230 nan 0.000 0.441 119 S N -0.783 114.967 115.700 0.083 0.000 2.387 119 S HA -0.103 4.367 4.470 -0.000 0.000 0.221 119 S C 1.443 176.055 174.600 0.020 0.000 1.041 119 S CA 0.713 58.946 58.200 0.056 0.000 0.959 119 S CB 0.126 63.345 63.200 0.032 0.000 0.843 119 S HN 0.427 nan 8.310 nan 0.000 0.488 120 D N 1.735 122.126 120.400 -0.016 0.000 2.084 120 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 120 D C 1.612 177.838 176.300 -0.124 0.000 0.985 120 D CA 1.232 55.200 54.000 -0.053 0.000 0.826 120 D CB -0.813 39.954 40.800 -0.054 0.000 0.978 120 D HN 0.426 nan 8.370 nan 0.000 0.456 121 N N -0.726 117.829 118.700 -0.242 0.000 2.354 121 N HA 0.020 4.760 4.740 -0.000 0.000 0.179 121 N C 0.099 175.172 175.510 -0.728 0.000 1.021 121 N CA 0.606 53.328 53.050 -0.546 0.000 0.887 121 N CB 0.107 38.117 38.487 -0.797 0.000 0.974 121 N HN 0.091 nan 8.380 nan 0.000 0.437 122 F N 0.000 119.954 119.950 0.006 0.000 2.286 122 F HA 0.000 4.527 4.527 0.000 0.000 0.279 122 F CA 0.000 58.003 58.000 0.005 0.000 1.383 122 F CB 0.000 39.003 39.000 0.006 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574