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 2efw_1_B 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 0.000 174.617 174.600 0.028 0.000 1.055 8 S CA 0.000 58.217 58.200 0.028 0.000 1.107 8 S CB 0.000 63.220 63.200 0.033 0.000 0.593 9 T N 0.490 115.066 114.554 0.037 0.000 3.037 9 T HA 0.439 4.789 4.350 -0.000 0.000 0.251 9 T C 1.380 176.117 174.700 0.061 0.000 1.079 9 T CA 1.093 63.215 62.100 0.037 0.000 1.067 9 T CB -0.246 68.637 68.868 0.024 0.000 0.948 9 T HN 2.330 nan 8.240 nan 0.000 0.496 10 G N 1.169 110.017 108.800 0.080 0.000 2.248 10 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 10 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 10 G C -0.208 174.784 174.900 0.153 0.000 1.085 10 G CA 0.009 45.159 45.100 0.084 0.000 0.845 10 G HN 0.491 nan 8.290 nan 0.000 0.494 11 F N -0.059 119.885 119.950 -0.009 0.000 2.142 11 F HA 0.744 5.271 4.527 -0.000 0.000 0.199 11 F C 1.478 177.271 175.800 -0.012 0.000 0.732 11 F CA -0.635 57.358 58.000 -0.011 0.000 1.126 11 F CB -0.227 38.764 39.000 -0.013 0.000 2.153 11 F HN 0.165 nan 8.300 nan 0.000 0.646 12 L N 0.730 121.557 121.223 -0.661 0.000 2.479 12 L HA 0.230 4.570 4.340 -0.000 0.000 0.248 12 L C -0.032 176.723 176.870 -0.192 0.000 1.205 12 L CA -0.725 53.799 54.840 -0.526 0.000 0.817 12 L CB 0.167 41.791 42.059 -0.725 0.000 1.162 12 L HN 0.267 nan 8.230 nan 0.000 0.486 13 V N 1.732 121.566 119.914 -0.133 0.000 2.763 13 V HA 0.026 4.146 4.120 -0.000 0.000 0.306 13 V C 0.252 176.329 176.094 -0.028 0.000 1.059 13 V CA -0.402 61.879 62.300 -0.033 0.000 1.138 13 V CB 0.594 32.447 31.823 0.050 0.000 0.940 13 V HN 0.508 nan 8.190 nan 0.000 0.489 14 K N 4.901 125.315 120.400 0.023 0.000 2.237 14 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 14 K C 0.857 177.488 176.600 0.052 0.000 1.015 14 K CA 0.170 56.476 56.287 0.031 0.000 0.949 14 K CB 0.844 33.379 32.500 0.059 0.000 0.976 14 K HN 0.862 nan 8.250 nan 0.000 0.472 15 Q N 2.545 122.345 119.800 -0.001 0.000 2.112 15 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 15 Q C 1.897 177.988 176.000 0.152 0.000 0.987 15 Q CA 1.763 57.564 55.803 -0.004 0.000 0.858 15 Q CB 0.121 28.847 28.738 -0.020 0.000 0.905 15 Q HN 0.475 nan 8.270 nan 0.000 0.420 16 R N -0.574 120.009 120.500 0.138 0.000 2.066 16 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 16 R C 2.168 178.594 176.300 0.211 0.000 1.131 16 R CA 1.212 57.408 56.100 0.160 0.000 0.955 16 R CB -0.354 30.017 30.300 0.118 0.000 0.851 16 R HN 0.332 nan 8.270 nan 0.000 0.432 17 A N -0.109 122.839 122.820 0.213 0.000 2.076 17 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 17 A C 1.823 179.574 177.584 0.279 0.000 1.160 17 A CA 1.123 53.316 52.037 0.260 0.000 0.653 17 A CB -0.586 18.514 19.000 0.166 0.000 0.801 17 A HN 0.533 nan 8.150 nan 0.000 0.455 18 F N -0.276 119.746 119.950 0.120 0.000 2.317 18 F HA 0.147 4.674 4.527 -0.000 0.000 0.293 18 F C 1.743 177.699 175.800 0.260 0.000 1.085 18 F CA 0.864 58.946 58.000 0.136 0.000 1.390 18 F CB -0.047 38.967 39.000 0.024 0.000 1.077 18 F HN 0.113 nan 8.300 nan 0.000 0.517 19 L N 0.109 121.627 121.223 0.492 0.000 2.044 19 L HA -0.150 4.189 4.340 -0.000 0.000 0.205 19 L C 2.380 179.416 176.870 0.276 0.000 1.075 19 L CA 1.205 56.286 54.840 0.402 0.000 0.747 19 L CB -0.706 41.532 42.059 0.300 0.000 0.903 19 L HN -0.038 nan 8.230 nan 0.000 0.435 20 K N 0.115 120.640 120.400 0.207 0.000 2.089 20 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 20 K C 2.046 178.743 176.600 0.162 0.000 1.048 20 K CA 1.668 58.032 56.287 0.128 0.000 0.926 20 K CB -0.486 32.071 32.500 0.095 0.000 0.714 20 K HN 0.093 nan 8.250 nan 0.000 0.448 21 L N 0.199 121.553 121.223 0.218 0.000 2.042 21 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 21 L C 2.002 178.895 176.870 0.038 0.000 1.076 21 L CA 1.725 56.641 54.840 0.126 0.000 0.749 21 L CB -0.516 41.525 42.059 -0.031 0.000 0.893 21 L HN 0.140 nan 8.230 nan 0.000 0.432 22 Y N -0.888 119.423 120.300 0.018 0.000 2.242 22 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 22 Y C 2.457 178.376 175.900 0.032 0.000 1.137 22 Y CA 1.919 60.044 58.100 0.040 0.000 1.181 22 Y CB -0.241 38.296 38.460 0.128 0.000 0.989 22 Y HN 0.197 nan 8.280 nan 0.000 0.527 23 M N -1.033 118.668 119.600 0.169 0.000 2.200 23 M HA -0.182 4.298 4.480 -0.000 0.000 0.265 23 M C 1.997 178.316 176.300 0.031 0.000 1.066 23 M CA 1.523 56.849 55.300 0.043 0.000 1.127 23 M CB -0.376 32.200 32.600 -0.040 0.000 1.379 23 M HN 0.230 nan 8.290 nan 0.000 0.420 24 I N -0.142 120.483 120.570 0.092 0.000 2.163 24 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 24 I C 2.331 178.588 176.117 0.233 0.000 1.085 24 I CA 1.477 62.900 61.300 0.204 0.000 1.347 24 I CB -0.677 37.466 38.000 0.239 0.000 1.044 24 I HN 0.312 nan 8.210 nan 0.000 0.408 25 T N 0.842 115.471 114.554 0.126 0.000 2.708 25 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 25 T C 1.903 176.653 174.700 0.084 0.000 1.037 25 T CA 1.477 63.632 62.100 0.091 0.000 1.146 25 T CB -0.239 68.608 68.868 -0.035 0.000 0.865 25 T HN 0.255 nan 8.240 nan 0.000 0.435 26 M N 0.998 120.633 119.600 0.059 0.000 2.149 26 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 26 M C 2.522 178.822 176.300 -0.000 0.000 1.064 26 M CA 1.352 56.671 55.300 0.032 0.000 1.102 26 M CB -0.861 31.749 32.600 0.017 0.000 1.369 26 M HN 0.202 nan 8.290 nan 0.000 0.408 27 T N 0.005 114.527 114.554 -0.052 0.000 2.788 27 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 27 T C 1.586 176.197 174.700 -0.149 0.000 1.044 27 T CA 1.335 63.299 62.100 -0.227 0.000 1.139 27 T CB -0.251 68.263 68.868 -0.589 0.000 0.867 27 T HN 0.471 nan 8.240 nan 0.000 0.454 28 E N 0.829 121.104 120.200 0.126 0.000 2.153 28 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 28 E C 2.017 178.682 176.600 0.107 0.000 0.988 28 E CA 0.829 57.377 56.400 0.247 0.000 0.811 28 E CB -0.012 29.869 29.700 0.301 0.000 0.746 28 E HN 0.531 nan 8.360 nan 0.000 0.466 29 Q N -0.119 119.724 119.800 0.071 0.000 2.280 29 Q HA 0.023 4.362 4.340 -0.000 0.000 0.201 29 Q C -0.609 175.425 176.000 0.056 0.000 0.890 29 Q CA -0.002 55.835 55.803 0.057 0.000 0.947 29 Q CB 0.532 29.301 28.738 0.051 0.000 1.081 29 Q HN 0.179 nan 8.270 nan 0.000 0.502 30 E N -0.455 119.770 120.200 0.042 0.000 2.539 30 E HA -0.292 4.058 4.350 -0.000 0.000 0.253 30 E C 0.244 176.952 176.600 0.181 0.000 1.145 30 E CA 0.364 56.805 56.400 0.068 0.000 0.738 30 E CB -0.809 28.916 29.700 0.040 0.000 1.308 30 E HN 0.342 nan 8.360 nan 0.000 0.409 31 R N 0.054 120.630 120.500 0.127 0.000 2.397 31 R HA 0.215 4.555 4.340 -0.000 0.000 0.241 31 R C 0.438 176.651 176.300 -0.144 0.000 0.914 31 R CA -0.245 55.904 56.100 0.083 0.000 1.071 31 R CB 0.663 30.973 30.300 0.016 0.000 1.116 31 R HN 0.079 nan 8.270 nan 0.000 0.524 32 L N 2.761 123.977 121.223 -0.012 0.000 2.314 32 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 32 L C -1.361 175.612 176.870 0.172 0.000 1.068 32 L CA -0.297 54.521 54.840 -0.036 0.000 0.894 32 L CB -0.038 42.002 42.059 -0.031 0.000 1.275 32 L HN 0.101 nan 8.230 nan 0.000 0.432 33 Y N 1.297 121.670 120.300 0.121 0.000 2.689 33 Y HA 0.831 5.381 4.550 -0.000 0.000 0.333 33 Y C 0.253 176.206 175.900 0.088 0.000 1.190 33 Y CA -0.648 57.508 58.100 0.092 0.000 1.063 33 Y CB 0.769 39.231 38.460 0.002 0.000 1.294 33 Y HN 0.606 nan 8.280 nan 0.000 0.466 34 G N 0.030 108.995 108.800 0.277 0.000 2.814 34 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.677 34 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.677 34 G C -0.375 174.611 174.900 0.143 0.000 1.429 34 G CA -0.144 45.062 45.100 0.177 0.000 0.868 34 G HN 1.011 nan 8.290 nan 0.000 0.553 35 L N -0.230 121.061 121.223 0.112 0.000 2.307 35 L HA 0.160 4.500 4.340 -0.000 0.000 0.211 35 L C 1.947 178.871 176.870 0.090 0.000 1.099 35 L CA 0.819 55.732 54.840 0.122 0.000 0.816 35 L CB -0.198 41.929 42.059 0.113 0.000 0.952 35 L HN 0.497 nan 8.230 nan 0.000 0.455 36 K N 1.500 121.933 120.400 0.054 0.000 3.000 36 K HA 0.117 4.437 4.320 -0.000 0.000 0.265 36 K C 1.085 177.682 176.600 -0.005 0.000 1.260 36 K CA -0.075 56.228 56.287 0.027 0.000 1.209 36 K CB 0.036 32.544 32.500 0.014 0.000 1.484 36 K HN 0.323 nan 8.250 nan 0.000 0.283 37 L N 0.244 121.469 121.223 0.005 0.000 2.217 37 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 37 L C 2.092 178.945 176.870 -0.029 0.000 1.107 37 L CA 0.464 55.283 54.840 -0.034 0.000 0.783 37 L CB -0.393 41.639 42.059 -0.044 0.000 0.919 37 L HN 0.398 nan 8.230 nan 0.000 0.442 38 L N 0.169 121.396 121.223 0.006 0.000 1.990 38 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 38 L C 2.590 179.442 176.870 -0.030 0.000 1.072 38 L CA 1.924 56.768 54.840 0.006 0.000 0.755 38 L CB -0.567 41.520 42.059 0.048 0.000 0.889 38 L HN 0.169 nan 8.230 nan 0.000 0.432 39 E N -0.715 119.466 120.200 -0.031 0.000 2.107 39 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 39 E C 2.268 178.822 176.600 -0.077 0.000 0.982 39 E CA 1.254 57.626 56.400 -0.047 0.000 0.809 39 E CB -0.175 29.506 29.700 -0.033 0.000 0.756 39 E HN 0.414 nan 8.360 nan 0.000 0.459 40 V N 1.434 121.296 119.914 -0.087 0.000 2.287 40 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 40 V C 2.580 178.574 176.094 -0.166 0.000 1.053 40 V CA 1.571 63.797 62.300 -0.123 0.000 1.027 40 V CB -0.486 31.253 31.823 -0.139 0.000 0.646 40 V HN 0.227 nan 8.190 nan 0.000 0.447 41 L N -1.083 120.053 121.223 -0.145 0.000 2.072 41 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 41 L C 2.786 179.543 176.870 -0.188 0.000 1.079 41 L CA 1.365 56.092 54.840 -0.188 0.000 0.752 41 L CB -0.599 41.437 42.059 -0.038 0.000 0.906 41 L HN 0.190 nan 8.230 nan 0.000 0.436 42 R N -0.364 120.065 120.500 -0.118 0.000 2.080 42 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 42 R C 2.597 178.829 176.300 -0.113 0.000 1.137 42 R CA 1.814 57.852 56.100 -0.103 0.000 0.943 42 R CB -0.710 29.541 30.300 -0.082 0.000 0.846 42 R HN 0.324 nan 8.270 nan 0.000 0.431 43 S N 0.772 116.396 115.700 -0.125 0.000 2.380 43 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 43 S C 1.889 176.385 174.600 -0.172 0.000 1.043 43 S CA 1.885 60.014 58.200 -0.119 0.000 1.038 43 S CB -0.124 63.013 63.200 -0.105 0.000 0.872 43 S HN 0.391 nan 8.310 nan 0.000 0.456 44 E N -0.962 119.040 120.200 -0.329 0.000 2.110 44 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 44 E C 0.756 177.073 176.600 -0.473 0.000 0.988 44 E CA 1.311 57.404 56.400 -0.512 0.000 0.804 44 E CB -0.073 29.096 29.700 -0.887 0.000 0.745 44 E HN 0.724 nan 8.360 nan 0.000 0.458 45 F N -0.221 119.696 119.950 -0.054 0.000 2.653 45 F HA 0.277 4.804 4.527 -0.000 0.000 0.304 45 F C 1.619 177.421 175.800 0.004 0.000 1.092 45 F CA -0.174 57.828 58.000 0.004 0.000 1.279 45 F CB 0.199 39.219 39.000 0.034 0.000 1.044 45 F HN -0.145 nan 8.300 nan 0.000 0.564 46 K N 0.947 121.400 120.400 0.089 0.000 2.209 46 K HA -0.174 4.145 4.320 -0.000 0.000 0.204 46 K C 1.548 178.188 176.600 0.066 0.000 1.048 46 K CA 1.385 57.706 56.287 0.057 0.000 0.940 46 K CB 0.152 32.658 32.500 0.009 0.000 0.729 46 K HN 0.296 nan 8.250 nan 0.000 0.451 47 E N 0.639 120.884 120.200 0.074 0.000 2.001 47 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 47 E C 1.924 178.571 176.600 0.079 0.000 1.002 47 E CA 1.946 58.386 56.400 0.066 0.000 0.819 47 E CB -0.118 29.621 29.700 0.066 0.000 0.769 47 E HN 0.273 nan 8.360 nan 0.000 0.454 48 I N -0.826 119.813 120.570 0.114 0.000 2.194 48 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 48 I C 1.735 177.906 176.117 0.089 0.000 1.093 48 I CA 1.285 62.646 61.300 0.103 0.000 1.355 48 I CB -0.356 37.726 38.000 0.136 0.000 1.046 48 I HN 0.452 nan 8.210 nan 0.000 0.413 49 G N 0.061 108.934 108.800 0.120 0.000 2.183 49 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.168 49 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.168 49 G C 0.064 175.055 174.900 0.151 0.000 1.008 49 G CA -0.522 44.638 45.100 0.100 0.000 0.677 49 G HN 0.165 nan 8.290 nan 0.000 0.498 50 F N 2.304 122.245 119.950 -0.016 0.000 2.467 50 F HA 0.647 5.174 4.527 -0.000 0.000 0.362 50 F C 0.421 176.223 175.800 0.002 0.000 1.090 50 F CA -1.125 56.832 58.000 -0.072 0.000 1.202 50 F CB 1.042 39.906 39.000 -0.227 0.000 1.113 50 F HN 0.049 nan 8.300 nan 0.000 0.541 51 K N 8.888 129.194 120.400 -0.157 0.000 2.752 51 K HA 0.353 4.673 4.320 -0.000 0.000 0.199 51 K C -2.705 173.721 176.600 -0.291 0.000 1.069 51 K CA -1.734 54.396 56.287 -0.261 0.000 1.033 51 K CB 0.590 33.047 32.500 -0.072 0.000 1.229 51 K HN 0.367 nan 8.250 nan 0.000 0.572 52 P HA -0.020 nan 4.420 nan 0.000 0.268 52 P C -0.986 176.261 177.300 -0.089 0.000 1.208 52 P CA -0.096 62.848 63.100 -0.259 0.000 0.777 52 P CB 0.445 31.962 31.700 -0.306 0.000 0.875 53 N N -0.273 118.421 118.700 -0.011 0.000 2.476 53 N HA 0.067 4.807 4.740 -0.000 0.000 0.276 53 N C 1.509 177.053 175.510 0.057 0.000 1.204 53 N CA -0.630 52.447 53.050 0.045 0.000 0.974 53 N CB -0.033 38.485 38.487 0.051 0.000 1.204 53 N HN 0.475 nan 8.380 nan 0.000 0.543 54 H N -1.016 118.067 119.070 0.021 0.000 2.352 54 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 54 H C 0.773 176.159 175.328 0.096 0.000 1.097 54 H CA 2.225 58.304 56.048 0.051 0.000 1.311 54 H CB -1.214 28.570 29.762 0.035 0.000 1.377 54 H HN 0.695 nan 8.280 nan 0.000 0.504 55 T N -0.502 113.612 114.554 -0.734 0.000 2.915 55 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 55 T C 1.809 176.461 174.700 -0.079 0.000 1.071 55 T CA 1.002 62.833 62.100 -0.449 0.000 1.132 55 T CB 0.061 68.634 68.868 -0.491 0.000 0.878 55 T HN 0.246 nan 8.240 nan 0.000 0.479 56 E N 0.856 121.029 120.200 -0.044 0.000 2.072 56 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 56 E C 2.466 179.114 176.600 0.079 0.000 0.985 56 E CA 0.705 57.128 56.400 0.039 0.000 0.801 56 E CB -0.292 29.441 29.700 0.054 0.000 0.750 56 E HN 0.385 nan 8.360 nan 0.000 0.452 57 V N 0.735 120.697 119.914 0.080 0.000 2.307 57 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 57 V C 2.204 178.365 176.094 0.112 0.000 1.045 57 V CA 1.769 64.122 62.300 0.088 0.000 1.024 57 V CB -0.698 31.172 31.823 0.078 0.000 0.651 57 V HN 0.266 nan 8.190 nan 0.000 0.449 58 Y N 1.066 121.405 120.300 0.065 0.000 2.114 58 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 58 Y C 2.780 178.776 175.900 0.160 0.000 1.165 58 Y CA 2.073 60.263 58.100 0.150 0.000 1.148 58 Y CB -0.141 38.368 38.460 0.083 0.000 0.972 58 Y HN 0.086 nan 8.280 nan 0.000 0.504 59 R N -0.977 119.652 120.500 0.215 0.000 2.092 59 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 59 R C 2.470 178.809 176.300 0.065 0.000 1.119 59 R CA 1.376 57.564 56.100 0.147 0.000 0.970 59 R CB -0.389 29.985 30.300 0.122 0.000 0.864 59 R HN 0.251 nan 8.270 nan 0.000 0.440 60 S N 1.321 117.050 115.700 0.048 0.000 2.356 60 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 60 S C 1.802 176.362 174.600 -0.067 0.000 1.032 60 S CA 0.989 59.201 58.200 0.019 0.000 1.005 60 S CB -0.237 62.997 63.200 0.058 0.000 0.867 60 S HN 0.169 nan 8.310 nan 0.000 0.449 61 L N 1.745 122.888 121.223 -0.134 0.000 2.046 61 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 61 L C 1.934 178.561 176.870 -0.405 0.000 1.077 61 L CA 1.957 56.608 54.840 -0.316 0.000 0.747 61 L CB -0.778 41.036 42.059 -0.408 0.000 0.896 61 L HN 0.367 nan 8.230 nan 0.000 0.432 62 H N -0.946 117.945 119.070 -0.298 0.000 2.547 62 H HA -0.038 4.518 4.556 -0.000 0.000 0.272 62 H C 1.830 177.080 175.328 -0.129 0.000 0.989 62 H CA 1.068 56.959 56.048 -0.262 0.000 1.214 62 H CB 0.358 29.874 29.762 -0.410 0.000 1.389 62 H HN 0.601 nan 8.280 nan 0.000 0.577 63 E N 0.893 121.074 120.200 -0.032 0.000 2.112 63 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 63 E C 1.909 178.469 176.600 -0.067 0.000 0.979 63 E CA 0.133 56.518 56.400 -0.025 0.000 0.814 63 E CB 0.184 29.875 29.700 -0.016 0.000 0.762 63 E HN 0.320 nan 8.360 nan 0.000 0.460 64 L N 0.593 121.745 121.223 -0.119 0.000 2.291 64 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 64 L C 2.201 179.018 176.870 -0.088 0.000 1.120 64 L CA 0.452 55.214 54.840 -0.129 0.000 0.799 64 L CB -0.127 41.834 42.059 -0.162 0.000 0.925 64 L HN 0.214 nan 8.230 nan 0.000 0.446 65 L N -0.761 120.404 121.223 -0.097 0.000 2.049 65 L HA -0.141 4.199 4.340 -0.000 0.000 0.203 65 L C 2.178 179.046 176.870 -0.004 0.000 1.074 65 L CA 0.995 55.807 54.840 -0.046 0.000 0.749 65 L CB -0.561 41.459 42.059 -0.066 0.000 0.907 65 L HN 0.193 nan 8.230 nan 0.000 0.439 66 D N 0.071 120.474 120.400 0.006 0.000 2.117 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 66 D C 1.685 177.992 176.300 0.013 0.000 0.987 66 D CA 1.170 55.185 54.000 0.024 0.000 0.829 66 D CB -0.373 40.450 40.800 0.039 0.000 0.961 66 D HN 0.217 nan 8.370 nan 0.000 0.460 67 D N -0.555 119.842 120.400 -0.005 0.000 2.351 67 D HA 0.019 4.659 4.640 -0.000 0.000 0.216 67 D C 1.596 177.896 176.300 -0.000 0.000 0.968 67 D CA 1.238 55.232 54.000 -0.009 0.000 0.899 67 D CB -0.000 40.777 40.800 -0.038 0.000 0.907 67 D HN 0.357 nan 8.370 nan 0.000 0.514 68 G N 0.274 109.078 108.800 0.006 0.000 2.157 68 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 68 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 68 G C 1.114 176.039 174.900 0.041 0.000 0.979 68 G CA 0.320 45.434 45.100 0.024 0.000 0.650 68 G HN 0.406 nan 8.290 nan 0.000 0.529 69 I N -0.266 120.321 120.570 0.029 0.000 2.286 69 I HA 0.147 4.317 4.170 -0.000 0.000 0.245 69 I C 1.493 177.690 176.117 0.132 0.000 1.104 69 I CA 1.042 62.390 61.300 0.081 0.000 1.397 69 I CB -0.091 37.923 38.000 0.023 0.000 1.072 69 I HN 0.136 nan 8.210 nan 0.000 0.417 70 L N 1.315 122.568 121.223 0.049 0.000 2.330 70 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 70 L C -0.298 176.604 176.870 0.053 0.000 1.013 70 L CA -0.706 54.153 54.840 0.031 0.000 0.816 70 L CB 1.778 43.810 42.059 -0.045 0.000 1.287 70 L HN 0.066 nan 8.230 nan 0.000 0.435 71 K N 1.843 122.282 120.400 0.064 0.000 2.318 71 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 71 K C -1.234 175.397 176.600 0.052 0.000 0.942 71 K CA -0.866 55.453 56.287 0.053 0.000 0.808 71 K CB 2.612 35.127 32.500 0.025 0.000 1.189 71 K HN 0.503 nan 8.250 nan 0.000 0.428 72 Q N 3.281 123.083 119.800 0.002 0.000 2.314 72 Q HA 0.432 4.772 4.340 -0.000 0.000 0.259 72 Q C -1.231 174.673 176.000 -0.160 0.000 0.951 72 Q CA -0.593 55.121 55.803 -0.147 0.000 0.909 72 Q CB 1.003 29.710 28.738 -0.052 0.000 1.236 72 Q HN 0.692 nan 8.270 nan 0.000 0.444 73 I N 2.380 122.804 120.570 -0.243 0.000 3.145 73 I HA 0.447 4.617 4.170 -0.000 0.000 0.313 73 I C -1.019 175.003 176.117 -0.159 0.000 1.122 73 I CA -1.088 60.118 61.300 -0.156 0.000 0.987 73 I CB 2.491 40.419 38.000 -0.120 0.000 1.236 73 I HN 0.393 nan 8.210 nan 0.000 0.453 74 K N 2.109 122.446 120.400 -0.105 0.000 2.323 74 K HA 0.735 5.055 4.320 -0.000 0.000 0.259 74 K C -1.450 175.102 176.600 -0.080 0.000 0.947 74 K CA -0.322 55.911 56.287 -0.090 0.000 0.819 74 K CB 1.609 34.071 32.500 -0.063 0.000 1.109 74 K HN 0.329 nan 8.250 nan 0.000 0.429 75 V N 2.156 122.019 119.914 -0.087 0.000 3.158 75 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 75 V C -0.629 175.417 176.094 -0.079 0.000 1.181 75 V CA -1.302 60.949 62.300 -0.081 0.000 1.054 75 V CB 2.080 33.846 31.823 -0.094 0.000 1.085 75 V HN 0.594 nan 8.190 nan 0.000 0.446 76 K N 1.155 121.510 120.400 -0.074 0.000 2.322 76 K HA 0.242 4.562 4.320 -0.000 0.000 0.283 76 K C -0.043 176.502 176.600 -0.092 0.000 1.042 76 K CA -0.333 55.912 56.287 -0.069 0.000 0.958 76 K CB 0.636 33.101 32.500 -0.057 0.000 0.984 76 K HN 0.582 nan 8.250 nan 0.000 0.473 77 K N 3.504 123.853 120.400 -0.085 0.000 2.366 77 K HA -0.122 4.198 4.320 -0.000 0.000 0.272 77 K C -0.820 175.712 176.600 -0.114 0.000 1.151 77 K CA 0.209 56.432 56.287 -0.107 0.000 1.173 77 K CB 0.065 32.523 32.500 -0.070 0.000 0.853 77 K HN 0.373 nan 8.250 nan 0.000 0.473 78 E N 3.419 123.519 120.200 -0.166 0.000 3.288 78 E HA -0.133 4.217 4.350 -0.000 0.000 0.237 78 E C 1.031 177.576 176.600 -0.092 0.000 0.958 78 E CA 1.709 58.024 56.400 -0.143 0.000 0.947 78 E CB -0.276 29.307 29.700 -0.195 0.000 0.896 78 E HN 0.866 nan 8.360 nan 0.000 0.566 79 G N 1.267 110.025 108.800 -0.070 0.000 2.163 79 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.213 79 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.213 79 G C 0.358 175.233 174.900 -0.041 0.000 0.991 79 G CA -0.229 44.842 45.100 -0.049 0.000 0.653 79 G HN 0.814 nan 8.290 nan 0.000 0.518 80 A N -0.475 122.318 122.820 -0.046 0.000 2.247 80 A HA 0.883 5.203 4.320 -0.000 0.000 0.313 80 A C 1.139 178.704 177.584 -0.032 0.000 1.109 80 A CA 0.453 52.468 52.037 -0.037 0.000 0.890 80 A CB 0.739 19.716 19.000 -0.039 0.000 1.239 80 A HN 0.166 nan 8.150 nan 0.000 0.506 81 K N -1.338 119.046 120.400 -0.026 0.000 2.287 81 K HA 0.215 4.535 4.320 -0.000 0.000 0.199 81 K C 0.473 177.059 176.600 -0.023 0.000 1.061 81 K CA 0.468 56.742 56.287 -0.023 0.000 0.976 81 K CB 0.028 32.517 32.500 -0.018 0.000 0.898 81 K HN 0.405 nan 8.250 nan 0.000 0.492 82 L N 0.385 121.595 121.223 -0.023 0.000 2.713 82 L HA 0.176 4.516 4.340 -0.000 0.000 0.223 82 L C 0.523 177.379 176.870 -0.024 0.000 1.040 82 L CA 0.528 55.355 54.840 -0.021 0.000 0.894 82 L CB -0.257 41.792 42.059 -0.016 0.000 1.361 82 L HN 0.047 nan 8.230 nan 0.000 0.490 83 Q N 1.567 121.352 119.800 -0.024 0.000 2.330 83 Q HA 0.035 4.375 4.340 -0.000 0.000 0.279 83 Q C -0.645 175.335 176.000 -0.033 0.000 1.024 83 Q CA 0.540 56.328 55.803 -0.024 0.000 0.900 83 Q CB 0.582 29.307 28.738 -0.022 0.000 1.221 83 Q HN 0.153 nan 8.270 nan 0.000 0.396 84 E N 2.890 123.072 120.200 -0.029 0.000 2.199 84 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 84 E C -0.876 175.704 176.600 -0.034 0.000 0.899 84 E CA -0.557 55.821 56.400 -0.037 0.000 0.772 84 E CB 1.923 31.604 29.700 -0.032 0.000 1.155 84 E HN 0.521 nan 8.360 nan 0.000 0.408 85 V N -1.136 118.749 119.914 -0.048 0.000 3.126 85 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 85 V C -0.194 175.866 176.094 -0.057 0.000 1.138 85 V CA -1.011 61.269 62.300 -0.034 0.000 1.034 85 V CB 1.724 33.530 31.823 -0.028 0.000 1.075 85 V HN 0.317 nan 8.190 nan 0.000 0.442 86 V N 2.574 122.460 119.914 -0.046 0.000 2.465 86 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 86 V C -0.192 175.790 176.094 -0.187 0.000 1.045 86 V CA -0.150 62.066 62.300 -0.141 0.000 0.938 86 V CB 1.028 32.769 31.823 -0.137 0.000 0.986 86 V HN 0.783 nan 8.190 nan 0.000 0.467 87 L N 6.037 127.076 121.223 -0.308 0.000 2.362 87 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 87 L C -1.228 175.346 176.870 -0.493 0.000 1.002 87 L CA -0.402 54.281 54.840 -0.262 0.000 0.818 87 L CB 1.935 43.915 42.059 -0.133 0.000 1.298 87 L HN 0.536 nan 8.230 nan 0.000 0.420 88 Y N 2.832 123.099 120.300 -0.055 0.000 2.360 88 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 88 Y C 0.068 175.848 175.900 -0.200 0.000 1.039 88 Y CA -0.414 57.610 58.100 -0.127 0.000 1.109 88 Y CB 1.683 40.051 38.460 -0.152 0.000 1.201 88 Y HN 0.549 nan 8.280 nan 0.000 0.458 89 Q N 1.162 120.913 119.800 -0.081 0.000 2.587 89 Q HA 0.495 4.835 4.340 -0.000 0.000 0.293 89 Q C -1.575 174.295 176.000 -0.216 0.000 1.083 89 Q CA -1.226 54.451 55.803 -0.210 0.000 0.792 89 Q CB 2.120 30.797 28.738 -0.102 0.000 1.484 89 Q HN 0.497 nan 8.270 nan 0.000 0.446 90 F N 1.672 121.610 119.950 -0.020 0.000 2.466 90 F HA 0.146 4.673 4.527 -0.000 0.000 0.363 90 F C 1.346 177.161 175.800 0.026 0.000 1.109 90 F CA 0.087 58.092 58.000 0.007 0.000 1.161 90 F CB 0.448 39.431 39.000 -0.027 0.000 1.117 90 F HN 0.480 nan 8.300 nan 0.000 0.539 91 K N 1.065 121.587 120.400 0.204 0.000 2.098 91 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 91 K C 0.035 176.727 176.600 0.152 0.000 1.051 91 K CA 1.017 57.386 56.287 0.136 0.000 0.957 91 K CB 0.212 32.764 32.500 0.088 0.000 0.738 91 K HN 0.470 nan 8.250 nan 0.000 0.447 92 D N -0.032 120.480 120.400 0.186 0.000 2.434 92 D HA 0.022 4.662 4.640 -0.000 0.000 0.275 92 D C -0.228 176.173 176.300 0.168 0.000 1.172 92 D CA -0.426 53.659 54.000 0.143 0.000 0.916 92 D CB 0.375 41.226 40.800 0.084 0.000 1.041 92 D HN 0.089 nan 8.370 nan 0.000 0.501 93 Y N 1.856 122.138 120.300 -0.029 0.000 2.421 93 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 93 Y C 1.794 177.567 175.900 -0.212 0.000 1.136 93 Y CA 1.249 59.190 58.100 -0.266 0.000 1.255 93 Y CB 0.275 38.546 38.460 -0.315 0.000 0.991 93 Y HN 0.356 nan 8.280 nan 0.000 0.552 94 E N -0.002 120.119 120.200 -0.132 0.000 2.028 94 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 94 E C 2.309 178.827 176.600 -0.137 0.000 0.988 94 E CA 1.489 57.785 56.400 -0.174 0.000 0.799 94 E CB -0.438 29.215 29.700 -0.078 0.000 0.755 94 E HN 0.346 nan 8.360 nan 0.000 0.447 95 A N 0.169 122.958 122.820 -0.053 0.000 2.125 95 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 95 A C 2.157 179.744 177.584 0.005 0.000 1.156 95 A CA 1.668 53.699 52.037 -0.010 0.000 0.671 95 A CB -0.569 18.438 19.000 0.013 0.000 0.794 95 A HN 0.355 nan 8.150 nan 0.000 0.459 96 A N -0.358 122.436 122.820 -0.044 0.000 1.911 96 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 96 A C 2.052 179.597 177.584 -0.065 0.000 1.189 96 A CA 1.318 53.349 52.037 -0.008 0.000 0.639 96 A CB -0.200 18.812 19.000 0.020 0.000 0.839 96 A HN 0.443 nan 8.150 nan 0.000 0.449 97 K N -0.519 119.712 120.400 -0.281 0.000 2.057 97 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 97 K C 1.920 178.444 176.600 -0.128 0.000 1.050 97 K CA 1.267 57.383 56.287 -0.284 0.000 0.935 97 K CB -0.332 31.872 32.500 -0.493 0.000 0.715 97 K HN 0.382 nan 8.250 nan 0.000 0.439 98 L N 0.480 121.647 121.223 -0.095 0.000 1.989 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 98 L C 2.119 178.994 176.870 0.008 0.000 1.071 98 L CA 1.800 56.615 54.840 -0.041 0.000 0.749 98 L CB -0.903 41.144 42.059 -0.020 0.000 0.890 98 L HN 0.203 nan 8.230 nan 0.000 0.431 99 Y N 0.474 120.735 120.300 -0.064 0.000 2.114 99 Y HA -0.345 4.205 4.550 -0.000 0.000 0.282 99 Y C 2.786 178.659 175.900 -0.044 0.000 1.165 99 Y CA 2.611 60.689 58.100 -0.038 0.000 1.148 99 Y CB -0.227 38.224 38.460 -0.015 0.000 0.972 99 Y HN 0.291 nan 8.280 nan 0.000 0.504 100 K N 0.143 120.605 120.400 0.103 0.000 2.063 100 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 100 K C 2.204 178.749 176.600 -0.091 0.000 1.048 100 K CA 1.871 58.164 56.287 0.010 0.000 0.928 100 K CB -0.177 32.341 32.500 0.029 0.000 0.713 100 K HN 0.160 nan 8.250 nan 0.000 0.442 101 K N 0.916 121.263 120.400 -0.087 0.000 2.009 101 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 101 K C 2.097 178.625 176.600 -0.122 0.000 1.049 101 K CA 1.861 58.091 56.287 -0.094 0.000 0.929 101 K CB -0.077 32.374 32.500 -0.081 0.000 0.714 101 K HN 0.163 nan 8.250 nan 0.000 0.440 102 Q N -0.542 119.163 119.800 -0.158 0.000 2.217 102 Q HA -0.185 4.155 4.340 -0.000 0.000 0.209 102 Q C 1.717 177.584 176.000 -0.221 0.000 0.988 102 Q CA 1.273 56.958 55.803 -0.196 0.000 0.878 102 Q CB -0.032 28.542 28.738 -0.273 0.000 0.909 102 Q HN 0.233 nan 8.270 nan 0.000 0.424 103 L N 0.212 121.278 121.223 -0.261 0.000 2.209 103 L HA -0.088 4.251 4.340 -0.000 0.000 0.207 103 L C 2.125 178.910 176.870 -0.142 0.000 1.094 103 L CA 1.286 55.992 54.840 -0.224 0.000 0.790 103 L CB -0.680 41.231 42.059 -0.247 0.000 0.932 103 L HN 0.190 nan 8.230 nan 0.000 0.447 104 K N 0.177 120.504 120.400 -0.121 0.000 1.991 104 K HA -0.157 4.162 4.320 -0.000 0.000 0.212 104 K C 2.055 178.610 176.600 -0.076 0.000 1.049 104 K CA 1.402 57.635 56.287 -0.090 0.000 0.932 104 K CB -0.334 32.120 32.500 -0.077 0.000 0.717 104 K HN 0.109 nan 8.250 nan 0.000 0.441 105 V N 1.151 121.019 119.914 -0.078 0.000 2.231 105 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 105 V C 2.434 178.491 176.094 -0.063 0.000 1.054 105 V CA 2.388 64.650 62.300 -0.064 0.000 1.015 105 V CB -0.530 31.254 31.823 -0.065 0.000 0.638 105 V HN 0.443 nan 8.190 nan 0.000 0.444 106 E N -0.339 119.813 120.200 -0.079 0.000 2.171 106 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 106 E C 2.036 178.603 176.600 -0.055 0.000 0.997 106 E CA 1.404 57.762 56.400 -0.070 0.000 0.810 106 E CB -0.179 29.467 29.700 -0.089 0.000 0.738 106 E HN 0.579 nan 8.360 nan 0.000 0.467 107 L N 0.161 121.352 121.223 -0.054 0.000 2.127 107 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 107 L C 1.909 178.759 176.870 -0.034 0.000 1.080 107 L CA 0.696 55.515 54.840 -0.034 0.000 0.768 107 L CB -0.224 41.813 42.059 -0.037 0.000 0.924 107 L HN 0.105 nan 8.230 nan 0.000 0.444 108 D N 0.034 120.411 120.400 -0.038 0.000 2.092 108 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 108 D C 2.219 178.501 176.300 -0.030 0.000 0.994 108 D CA 1.000 54.982 54.000 -0.031 0.000 0.828 108 D CB -0.271 40.510 40.800 -0.032 0.000 0.963 108 D HN 0.063 nan 8.370 nan 0.000 0.450 109 R N 0.844 121.324 120.500 -0.035 0.000 2.103 109 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 109 R C 2.253 178.525 176.300 -0.046 0.000 1.142 109 R CA 1.014 57.094 56.100 -0.033 0.000 0.960 109 R CB -0.539 29.742 30.300 -0.032 0.000 0.858 109 R HN 0.053 nan 8.270 nan 0.000 0.439 110 S N 0.453 116.114 115.700 -0.064 0.000 2.368 110 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 110 S C 1.739 176.293 174.600 -0.077 0.000 1.029 110 S CA 1.499 59.638 58.200 -0.101 0.000 0.988 110 S CB -0.036 63.100 63.200 -0.106 0.000 0.838 110 S HN 0.377 nan 8.310 nan 0.000 0.462 111 K N 1.411 121.784 120.400 -0.044 0.000 1.991 111 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 111 K C 1.910 178.498 176.600 -0.021 0.000 1.049 111 K CA 1.637 57.907 56.287 -0.027 0.000 0.932 111 K CB -0.203 32.289 32.500 -0.014 0.000 0.717 111 K HN 0.130 nan 8.250 nan 0.000 0.441 112 K N 0.443 120.833 120.400 -0.017 0.000 2.144 112 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 112 K C 2.114 178.714 176.600 -0.001 0.000 1.047 112 K CA 1.948 58.231 56.287 -0.006 0.000 0.927 112 K CB -0.262 32.234 32.500 -0.006 0.000 0.716 112 K HN 0.238 nan 8.250 nan 0.000 0.454 113 L N 0.252 121.467 121.223 -0.013 0.000 2.156 113 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 113 L C 2.254 179.131 176.870 0.011 0.000 1.095 113 L CA 0.913 55.754 54.840 0.002 0.000 0.770 113 L CB -0.170 41.869 42.059 -0.033 0.000 0.914 113 L HN 0.190 nan 8.230 nan 0.000 0.439 114 I N -0.900 119.663 120.570 -0.012 0.000 2.429 114 I HA -0.171 3.999 4.170 -0.000 0.000 0.247 114 I C 2.357 178.490 176.117 0.026 0.000 1.099 114 I CA 0.560 61.860 61.300 0.001 0.000 1.422 114 I CB -0.024 37.955 38.000 -0.034 0.000 1.112 114 I HN 0.131 nan 8.210 nan 0.000 0.430 115 E N 1.353 121.563 120.200 0.016 0.000 2.114 115 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 115 E C 2.054 178.679 176.600 0.042 0.000 1.008 115 E CA 1.770 58.185 56.400 0.026 0.000 0.810 115 E CB -0.033 29.677 29.700 0.016 0.000 0.739 115 E HN 0.218 nan 8.360 nan 0.000 0.456 116 K N -0.424 119.999 120.400 0.038 0.000 2.025 116 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 116 K C 1.992 178.629 176.600 0.062 0.000 1.049 116 K CA 1.309 57.622 56.287 0.044 0.000 0.933 116 K CB -0.231 32.291 32.500 0.036 0.000 0.714 116 K HN 0.148 nan 8.250 nan 0.000 0.438 117 A N 0.924 123.791 122.820 0.078 0.000 1.933 117 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 117 A C 2.116 179.801 177.584 0.168 0.000 1.175 117 A CA 1.394 53.495 52.037 0.106 0.000 0.628 117 A CB -0.601 18.474 19.000 0.125 0.000 0.814 117 A HN 0.341 nan 8.150 nan 0.000 0.444 118 L N -0.960 120.374 121.223 0.185 0.000 2.072 118 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 118 L C 2.958 179.977 176.870 0.249 0.000 1.079 118 L CA 1.392 56.405 54.840 0.288 0.000 0.752 118 L CB -0.374 41.763 42.059 0.130 0.000 0.906 118 L HN 0.524 nan 8.230 nan 0.000 0.436 119 S N -0.219 115.559 115.700 0.129 0.000 2.356 119 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 119 S C 1.655 176.292 174.600 0.062 0.000 1.032 119 S CA 1.716 59.968 58.200 0.087 0.000 1.005 119 S CB -0.208 63.025 63.200 0.054 0.000 0.867 119 S HN 0.378 nan 8.310 nan 0.000 0.449 120 D N 1.117 121.541 120.400 0.040 0.000 2.117 120 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 120 D C 1.489 177.745 176.300 -0.074 0.000 0.982 120 D CA 1.180 55.175 54.000 -0.008 0.000 0.828 120 D CB -0.569 40.224 40.800 -0.011 0.000 0.967 120 D HN 0.591 nan 8.370 nan 0.000 0.464 121 N N -1.664 116.954 118.700 -0.136 0.000 2.254 121 N HA 0.130 4.870 4.740 -0.000 0.000 0.190 121 N C -0.332 174.679 175.510 -0.833 0.000 1.107 121 N CA 0.017 52.772 53.050 -0.491 0.000 0.869 121 N CB 0.616 38.703 38.487 -0.668 0.000 0.983 121 N HN -0.001 nan 8.380 nan 0.000 0.487 122 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 0.006 0.000 1.383 122 F CB 0.000 39.004 39.000 0.006 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574