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 1j0r_1_A DATA FIRST_RESID 9 DATA SEQUENCE TGFLVKQRAF LKLYMITMTE QERLYGLKLL EVLRSEFKEI GFKPNHTEVY DATA SEQUENCE RSLHELLDDG ILKQIKVKKE GAKLQEVVLY QFKDYEAAKL YKKQLKVELD DATA SEQUENCE RSKKLIEKAL SDNF 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.713 174.700 0.021 0.000 1.109 9 T CA 0.000 62.107 62.100 0.011 0.000 1.349 9 T CB 0.000 68.874 68.868 0.011 0.000 0.612 10 G N 2.544 111.371 108.800 0.045 0.000 2.353 10 G HA2 0.322 4.281 3.960 -0.001 0.000 0.424 10 G HA3 0.322 4.281 3.960 -0.001 0.000 0.424 10 G C -0.979 174.002 174.900 0.135 0.000 1.320 10 G CA -0.078 45.068 45.100 0.077 0.000 0.995 10 G HN 0.884 nan 8.290 nan 0.000 0.580 11 F N -0.044 119.900 119.950 -0.011 0.000 2.362 11 F HA 0.776 5.301 4.527 -0.002 0.000 0.178 11 F C 1.293 177.084 175.800 -0.016 0.000 0.735 11 F CA -0.258 57.734 58.000 -0.013 0.000 1.023 11 F CB -0.501 38.490 39.000 -0.014 0.000 2.259 11 F HN 0.464 nan 8.300 nan 0.000 0.720 12 L N 0.623 121.450 121.223 -0.660 0.000 2.416 12 L HA 0.381 4.720 4.340 -0.001 0.000 0.263 12 L C -0.341 176.419 176.870 -0.183 0.000 1.065 12 L CA -1.178 53.351 54.840 -0.519 0.000 0.798 12 L CB 1.130 42.750 42.059 -0.732 0.000 1.267 12 L HN 0.199 nan 8.230 nan 0.000 0.467 13 V N 1.423 121.254 119.914 -0.138 0.000 2.715 13 V HA 0.081 4.200 4.120 -0.001 0.000 0.299 13 V C 0.286 176.361 176.094 -0.032 0.000 1.054 13 V CA -0.271 62.004 62.300 -0.042 0.000 1.077 13 V CB 0.766 32.602 31.823 0.022 0.000 0.972 13 V HN 0.597 nan 8.190 nan 0.000 0.484 14 K N 4.062 124.476 120.400 0.024 0.000 2.168 14 K HA 0.168 4.487 4.320 -0.001 0.000 0.258 14 K C 0.948 177.576 176.600 0.047 0.000 1.010 14 K CA -0.160 56.146 56.287 0.031 0.000 0.929 14 K CB 0.829 33.368 32.500 0.064 0.000 0.998 14 K HN 0.838 nan 8.250 nan 0.000 0.479 15 Q N 1.812 121.619 119.800 0.010 0.000 2.124 15 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 15 Q C 1.588 177.697 176.000 0.181 0.000 0.977 15 Q CA 1.461 57.281 55.803 0.029 0.000 0.850 15 Q CB 0.255 29.001 28.738 0.013 0.000 0.901 15 Q HN 0.391 nan 8.270 nan 0.000 0.429 16 R N -0.115 120.480 120.500 0.158 0.000 2.081 16 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 16 R C 2.203 178.634 176.300 0.220 0.000 1.131 16 R CA 1.242 57.446 56.100 0.174 0.000 0.960 16 R CB -0.795 29.587 30.300 0.137 0.000 0.856 16 R HN 0.364 nan 8.270 nan 0.000 0.436 17 A N 0.639 123.600 122.820 0.234 0.000 1.902 17 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 17 A C 2.062 179.839 177.584 0.321 0.000 1.181 17 A CA 1.095 53.313 52.037 0.302 0.000 0.623 17 A CB -0.675 18.444 19.000 0.198 0.000 0.818 17 A HN 0.309 nan 8.150 nan 0.000 0.443 18 F N 0.554 120.580 119.950 0.126 0.000 2.102 18 F HA -0.151 4.375 4.527 -0.002 0.000 0.298 18 F C 1.941 177.902 175.800 0.268 0.000 1.105 18 F CA 1.881 59.967 58.000 0.142 0.000 1.239 18 F CB -0.183 38.833 39.000 0.026 0.000 0.991 18 F HN 0.140 nan 8.300 nan 0.000 0.474 19 L N -0.043 121.437 121.223 0.428 0.000 2.093 19 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 19 L C 2.389 179.394 176.870 0.225 0.000 1.085 19 L CA 1.333 56.374 54.840 0.335 0.000 0.755 19 L CB -0.693 41.537 42.059 0.285 0.000 0.904 19 L HN 0.055 nan 8.230 nan 0.000 0.435 20 K N -0.069 120.441 120.400 0.183 0.000 2.097 20 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 20 K C 2.027 178.701 176.600 0.123 0.000 1.049 20 K CA 1.190 57.527 56.287 0.083 0.000 0.933 20 K CB -0.271 32.234 32.500 0.008 0.000 0.717 20 K HN 0.088 nan 8.250 nan 0.000 0.442 21 L N 0.350 121.700 121.223 0.212 0.000 1.970 21 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 21 L C 1.988 178.874 176.870 0.027 0.000 1.071 21 L CA 1.790 56.707 54.840 0.128 0.000 0.751 21 L CB -0.732 41.314 42.059 -0.022 0.000 0.889 21 L HN 0.117 nan 8.230 nan 0.000 0.432 22 Y N -0.482 119.805 120.300 -0.020 0.000 2.151 22 Y HA -0.309 4.240 4.550 -0.001 0.000 0.284 22 Y C 2.544 178.447 175.900 0.005 0.000 1.166 22 Y CA 2.269 60.368 58.100 -0.002 0.000 1.163 22 Y CB -0.458 38.029 38.460 0.045 0.000 0.974 22 Y HN 0.244 nan 8.280 nan 0.000 0.511 23 M N -1.078 118.609 119.600 0.144 0.000 2.159 23 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 23 M C 1.994 178.285 176.300 -0.015 0.000 1.063 23 M CA 1.602 56.912 55.300 0.016 0.000 1.110 23 M CB -0.445 32.114 32.600 -0.068 0.000 1.374 23 M HN 0.257 nan 8.290 nan 0.000 0.411 24 I N -0.426 120.181 120.570 0.061 0.000 2.252 24 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 24 I C 2.334 178.591 176.117 0.233 0.000 1.102 24 I CA 1.215 62.634 61.300 0.199 0.000 1.385 24 I CB -0.491 37.670 38.000 0.269 0.000 1.064 24 I HN 0.269 nan 8.210 nan 0.000 0.414 25 T N 0.727 115.353 114.554 0.121 0.000 2.777 25 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 25 T C 1.934 176.669 174.700 0.058 0.000 1.040 25 T CA 1.356 63.508 62.100 0.086 0.000 1.141 25 T CB -0.153 68.699 68.868 -0.026 0.000 0.868 25 T HN 0.223 nan 8.240 nan 0.000 0.444 26 M N 0.778 120.398 119.600 0.034 0.000 2.108 26 M HA -0.117 4.362 4.480 -0.001 0.000 0.261 26 M C 2.554 178.802 176.300 -0.086 0.000 1.066 26 M CA 1.421 56.719 55.300 -0.003 0.000 1.107 26 M CB -0.695 31.910 32.600 0.009 0.000 1.356 26 M HN 0.194 nan 8.290 nan 0.000 0.406 27 T N -0.072 114.379 114.554 -0.172 0.000 2.746 27 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 27 T C 1.579 176.096 174.700 -0.304 0.000 1.039 27 T CA 1.328 63.189 62.100 -0.397 0.000 1.142 27 T CB -0.271 68.093 68.868 -0.839 0.000 0.866 27 T HN 0.451 nan 8.240 nan 0.000 0.444 28 E N 0.998 121.183 120.200 -0.024 0.000 2.130 28 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 28 E C 1.954 178.569 176.600 0.024 0.000 0.998 28 E CA 1.018 57.523 56.400 0.175 0.000 0.806 28 E CB -0.065 29.794 29.700 0.265 0.000 0.738 28 E HN 0.582 nan 8.360 nan 0.000 0.459 29 Q N -0.033 119.764 119.800 -0.005 0.000 2.280 29 Q HA 0.018 4.357 4.340 -0.001 0.000 0.202 29 Q C -0.629 175.348 176.000 -0.038 0.000 0.903 29 Q CA 0.023 55.820 55.803 -0.011 0.000 0.948 29 Q CB 0.381 29.123 28.738 0.007 0.000 1.058 29 Q HN 0.223 nan 8.270 nan 0.000 0.493 30 E N 0.533 120.677 120.200 -0.094 0.000 2.539 30 E HA -0.257 4.092 4.350 -0.001 0.000 0.253 30 E C 0.212 176.736 176.600 -0.127 0.000 1.145 30 E CA 0.770 57.092 56.400 -0.131 0.000 0.738 30 E CB -1.077 28.582 29.700 -0.070 0.000 1.308 30 E HN 0.520 nan 8.360 nan 0.000 0.409 31 R N 0.234 120.661 120.500 -0.122 0.000 2.629 31 R HA 0.293 4.632 4.340 -0.001 0.000 0.386 31 R C 0.065 176.307 176.300 -0.097 0.000 1.071 31 R CA -0.498 55.586 56.100 -0.027 0.000 1.104 31 R CB 0.543 30.874 30.300 0.052 0.000 1.370 31 R HN 0.098 nan 8.270 nan 0.000 0.574 32 L N 2.596 123.640 121.223 -0.298 0.000 2.287 32 L HA 0.447 4.786 4.340 -0.001 0.000 0.280 32 L C -1.308 175.428 176.870 -0.223 0.000 1.055 32 L CA -0.732 54.000 54.840 -0.180 0.000 0.863 32 L CB 0.386 42.354 42.059 -0.151 0.000 1.245 32 L HN 0.153 nan 8.230 nan 0.000 0.432 33 Y N 1.296 121.670 120.300 0.124 0.000 2.468 33 Y HA 0.353 4.902 4.550 -0.001 0.000 0.342 33 Y C 1.246 177.262 175.900 0.193 0.000 1.021 33 Y CA -0.381 57.798 58.100 0.132 0.000 1.079 33 Y CB 2.010 40.494 38.460 0.040 0.000 1.226 33 Y HN 0.536 nan 8.280 nan 0.000 0.460 34 G N 1.520 110.561 108.800 0.401 0.000 2.418 34 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.217 34 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.217 34 G C 1.417 176.440 174.900 0.204 0.000 1.158 34 G CA 0.641 45.946 45.100 0.341 0.000 0.771 34 G HN 0.641 nan 8.290 nan 0.000 0.545 35 L N 0.006 121.327 121.223 0.163 0.000 1.932 35 L HA -0.091 4.248 4.340 -0.001 0.000 0.217 35 L C 2.992 179.908 176.870 0.077 0.000 1.077 35 L CA 1.467 56.367 54.840 0.100 0.000 0.765 35 L CB -0.316 41.776 42.059 0.055 0.000 0.888 35 L HN 0.100 nan 8.230 nan 0.000 0.433 36 K N -0.117 120.326 120.400 0.072 0.000 2.281 36 K HA -0.180 4.139 4.320 -0.001 0.000 0.203 36 K C 1.753 178.376 176.600 0.039 0.000 1.046 36 K CA 0.662 56.975 56.287 0.044 0.000 0.938 36 K CB -0.697 31.828 32.500 0.043 0.000 0.737 36 K HN 0.098 nan 8.250 nan 0.000 0.458 37 L N 1.461 122.724 121.223 0.066 0.000 2.071 37 L HA -0.301 4.038 4.340 -0.001 0.000 0.244 37 L C 2.197 179.062 176.870 -0.008 0.000 1.107 37 L CA 1.863 56.724 54.840 0.035 0.000 0.838 37 L CB -1.349 40.733 42.059 0.039 0.000 0.936 37 L HN 0.198 nan 8.230 nan 0.000 0.445 38 L N -0.563 120.641 121.223 -0.032 0.000 2.051 38 L HA -0.259 4.080 4.340 -0.001 0.000 0.214 38 L C 2.372 179.188 176.870 -0.090 0.000 1.076 38 L CA 2.206 56.991 54.840 -0.092 0.000 0.758 38 L CB -0.851 41.079 42.059 -0.215 0.000 0.890 38 L HN 0.515 nan 8.230 nan 0.000 0.433 39 E N -0.976 119.182 120.200 -0.070 0.000 2.072 39 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 39 E C 2.216 178.780 176.600 -0.060 0.000 0.985 39 E CA 1.468 57.831 56.400 -0.061 0.000 0.801 39 E CB -0.501 29.174 29.700 -0.041 0.000 0.750 39 E HN 0.379 nan 8.360 nan 0.000 0.452 40 V N 0.676 120.562 119.914 -0.047 0.000 2.343 40 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 40 V C 2.011 178.041 176.094 -0.106 0.000 1.051 40 V CA 1.177 63.442 62.300 -0.058 0.000 1.036 40 V CB -0.363 31.446 31.823 -0.023 0.000 0.654 40 V HN 0.224 nan 8.190 nan 0.000 0.451 41 L N -0.185 120.989 121.223 -0.083 0.000 1.994 41 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 41 L C 2.563 179.387 176.870 -0.076 0.000 1.071 41 L CA 1.834 56.625 54.840 -0.082 0.000 0.745 41 L CB -1.302 40.772 42.059 0.025 0.000 0.892 41 L HN 0.265 nan 8.230 nan 0.000 0.431 42 R N -1.320 119.139 120.500 -0.069 0.000 2.120 42 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 42 R C 2.482 178.735 176.300 -0.078 0.000 1.123 42 R CA 1.425 57.480 56.100 -0.075 0.000 0.975 42 R CB -0.437 29.805 30.300 -0.097 0.000 0.866 42 R HN 0.310 nan 8.270 nan 0.000 0.446 43 S N 0.656 116.294 115.700 -0.104 0.000 2.406 43 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 43 S C 1.835 176.337 174.600 -0.164 0.000 1.020 43 S CA 1.261 59.399 58.200 -0.102 0.000 0.965 43 S CB 0.044 63.192 63.200 -0.087 0.000 0.798 43 S HN 0.271 nan 8.310 nan 0.000 0.488 44 E N -0.228 119.785 120.200 -0.312 0.000 2.274 44 E HA 0.014 4.363 4.350 -0.001 0.000 0.194 44 E C 0.567 176.762 176.600 -0.674 0.000 0.996 44 E CA 1.089 57.152 56.400 -0.561 0.000 0.840 44 E CB -0.158 29.010 29.700 -0.887 0.000 0.772 44 E HN 0.658 nan 8.360 nan 0.000 0.491 45 F N -0.462 119.464 119.950 -0.041 0.000 2.688 45 F HA 0.233 4.759 4.527 -0.001 0.000 0.310 45 F C 1.210 177.019 175.800 0.015 0.000 1.098 45 F CA -0.189 57.827 58.000 0.026 0.000 1.228 45 F CB 0.353 39.398 39.000 0.075 0.000 1.042 45 F HN -0.027 nan 8.300 nan 0.000 0.557 46 K N 0.130 120.583 120.400 0.089 0.000 2.288 46 K HA -0.119 4.201 4.320 -0.001 0.000 0.201 46 K C 1.644 178.284 176.600 0.067 0.000 1.048 46 K CA 1.371 57.694 56.287 0.061 0.000 0.956 46 K CB -0.294 32.213 32.500 0.012 0.000 0.746 46 K HN 0.069 nan 8.250 nan 0.000 0.461 47 E N 1.041 121.280 120.200 0.065 0.000 2.028 47 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 47 E C 1.631 178.282 176.600 0.084 0.000 0.988 47 E CA 1.153 57.589 56.400 0.059 0.000 0.799 47 E CB -0.194 29.534 29.700 0.046 0.000 0.755 47 E HN 0.299 nan 8.360 nan 0.000 0.447 48 I N -0.703 119.947 120.570 0.133 0.000 2.315 48 I HA 0.055 4.224 4.170 -0.001 0.000 0.248 48 I C 1.784 177.975 176.117 0.123 0.000 1.117 48 I CA 1.613 62.996 61.300 0.139 0.000 1.404 48 I CB -0.100 38.022 38.000 0.204 0.000 1.071 48 I HN 0.396 nan 8.210 nan 0.000 0.419 49 G N -0.906 107.985 108.800 0.151 0.000 2.173 49 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.142 49 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.142 49 G C 0.118 175.128 174.900 0.183 0.000 1.019 49 G CA -0.384 44.791 45.100 0.125 0.000 0.699 49 G HN 0.115 nan 8.290 nan 0.000 0.495 50 F N 2.272 122.246 119.950 0.041 0.000 2.404 50 F HA 0.729 5.255 4.527 -0.001 0.000 0.354 50 F C 0.100 175.923 175.800 0.040 0.000 1.122 50 F CA -1.919 56.067 58.000 -0.023 0.000 1.080 50 F CB 1.403 40.301 39.000 -0.170 0.000 1.131 50 F HN -0.021 nan 8.300 nan 0.000 0.471 51 K N 8.507 128.708 120.400 -0.333 0.000 2.419 51 K HA 0.427 4.746 4.320 -0.001 0.000 0.244 51 K C -2.667 173.547 176.600 -0.643 0.000 1.045 51 K CA -2.032 54.013 56.287 -0.403 0.000 1.004 51 K CB 0.723 33.145 32.500 -0.131 0.000 1.376 51 K HN 0.341 nan 8.250 nan 0.000 0.460 52 P HA -0.108 nan 4.420 nan 0.000 0.258 52 P C -0.733 176.445 177.300 -0.203 0.000 1.172 52 P CA 0.154 62.874 63.100 -0.632 0.000 0.762 52 P CB 0.322 31.791 31.700 -0.385 0.000 0.764 53 N N 1.941 120.618 118.700 -0.037 0.000 2.441 53 N HA -0.087 4.652 4.740 -0.001 0.000 0.251 53 N C 1.263 176.827 175.510 0.090 0.000 1.242 53 N CA 0.430 53.509 53.050 0.049 0.000 0.898 53 N CB 0.325 38.871 38.487 0.098 0.000 1.100 53 N HN 0.459 nan 8.380 nan 0.000 0.443 54 H N 0.452 119.537 119.070 0.025 0.000 2.321 54 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 54 H C 1.639 177.016 175.328 0.083 0.000 1.087 54 H CA 2.115 58.188 56.048 0.042 0.000 1.319 54 H CB 0.215 29.989 29.762 0.020 0.000 1.379 54 H HN 0.780 nan 8.280 nan 0.000 0.501 55 T N -2.088 112.617 114.554 0.251 0.000 3.055 55 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 55 T C 1.801 176.634 174.700 0.222 0.000 1.111 55 T CA 1.092 63.313 62.100 0.202 0.000 1.118 55 T CB 0.097 69.024 68.868 0.097 0.000 0.909 55 T HN 0.226 nan 8.240 nan 0.000 0.501 56 E N 0.897 121.206 120.200 0.183 0.000 2.072 56 E HA 0.040 4.390 4.350 -0.001 0.000 0.190 56 E C 2.190 178.891 176.600 0.168 0.000 0.982 56 E CA 0.700 57.199 56.400 0.165 0.000 0.803 56 E CB -0.598 29.195 29.700 0.155 0.000 0.755 56 E HN 0.361 nan 8.360 nan 0.000 0.453 57 V N 0.317 120.328 119.914 0.160 0.000 2.295 57 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 57 V C 2.054 178.231 176.094 0.138 0.000 1.049 57 V CA 2.112 64.486 62.300 0.123 0.000 1.024 57 V CB -0.628 31.241 31.823 0.077 0.000 0.648 57 V HN 0.386 nan 8.190 nan 0.000 0.447 58 Y N 0.994 121.368 120.300 0.123 0.000 2.181 58 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 58 Y C 2.723 178.749 175.900 0.210 0.000 1.146 58 Y CA 1.848 60.057 58.100 0.183 0.000 1.164 58 Y CB -0.145 38.437 38.460 0.203 0.000 0.982 58 Y HN 0.076 nan 8.280 nan 0.000 0.515 59 R N -0.718 119.944 120.500 0.270 0.000 2.115 59 R HA -0.107 4.232 4.340 -0.001 0.000 0.230 59 R C 2.446 178.785 176.300 0.065 0.000 1.111 59 R CA 1.250 57.457 56.100 0.178 0.000 0.976 59 R CB -0.288 30.125 30.300 0.187 0.000 0.870 59 R HN 0.263 nan 8.270 nan 0.000 0.445 60 S N 1.360 117.089 115.700 0.047 0.000 2.348 60 S HA -0.143 4.326 4.470 -0.001 0.000 0.221 60 S C 1.803 176.338 174.600 -0.108 0.000 1.033 60 S CA 1.067 59.268 58.200 0.002 0.000 1.010 60 S CB -0.292 62.932 63.200 0.039 0.000 0.891 60 S HN 0.174 nan 8.310 nan 0.000 0.442 61 L N 2.098 123.202 121.223 -0.197 0.000 1.990 61 L HA -0.173 4.166 4.340 -0.001 0.000 0.213 61 L C 2.097 178.685 176.870 -0.470 0.000 1.072 61 L CA 2.011 56.607 54.840 -0.407 0.000 0.755 61 L CB -0.882 40.845 42.059 -0.553 0.000 0.889 61 L HN 0.391 nan 8.230 nan 0.000 0.432 62 H N -0.658 118.230 119.070 -0.303 0.000 2.495 62 H HA -0.051 4.505 4.556 -0.001 0.000 0.287 62 H C 2.069 177.327 175.328 -0.117 0.000 1.033 62 H CA 1.369 57.281 56.048 -0.227 0.000 1.307 62 H CB 0.228 29.815 29.762 -0.291 0.000 1.401 62 H HN 0.590 nan 8.280 nan 0.000 0.555 63 E N 0.431 120.617 120.200 -0.023 0.000 2.107 63 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 63 E C 2.249 178.811 176.600 -0.064 0.000 0.982 63 E CA 0.152 56.543 56.400 -0.015 0.000 0.809 63 E CB 0.193 29.890 29.700 -0.004 0.000 0.756 63 E HN 0.333 nan 8.360 nan 0.000 0.459 64 L N 0.552 121.699 121.223 -0.125 0.000 2.141 64 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 64 L C 2.284 179.098 176.870 -0.094 0.000 1.094 64 L CA 0.735 55.489 54.840 -0.144 0.000 0.763 64 L CB -0.246 41.697 42.059 -0.193 0.000 0.908 64 L HN 0.195 nan 8.230 nan 0.000 0.437 65 L N -0.605 120.554 121.223 -0.107 0.000 2.007 65 L HA -0.186 4.153 4.340 -0.001 0.000 0.205 65 L C 2.236 179.107 176.870 0.002 0.000 1.073 65 L CA 1.125 55.936 54.840 -0.049 0.000 0.744 65 L CB -0.577 41.439 42.059 -0.072 0.000 0.898 65 L HN 0.222 nan 8.230 nan 0.000 0.435 66 D N -0.097 120.314 120.400 0.018 0.000 2.218 66 D HA -0.174 4.465 4.640 -0.001 0.000 0.204 66 D C 1.354 177.666 176.300 0.020 0.000 0.976 66 D CA 1.130 55.150 54.000 0.034 0.000 0.853 66 D CB -0.280 40.548 40.800 0.047 0.000 0.939 66 D HN 0.283 nan 8.370 nan 0.000 0.481 67 D N -0.765 119.637 120.400 0.003 0.000 2.349 67 D HA 0.144 4.783 4.640 -0.001 0.000 0.224 67 D C 1.507 177.812 176.300 0.008 0.000 1.029 67 D CA 0.610 54.611 54.000 0.003 0.000 0.879 67 D CB 0.132 40.922 40.800 -0.016 0.000 0.906 67 D HN 0.249 nan 8.370 nan 0.000 0.528 68 G N 0.612 109.421 108.800 0.015 0.000 2.155 68 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 68 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 68 G C 1.119 176.045 174.900 0.043 0.000 0.983 68 G CA 0.457 45.574 45.100 0.028 0.000 0.676 68 G HN 0.431 nan 8.290 nan 0.000 0.528 69 I N -0.546 120.045 120.570 0.035 0.000 2.277 69 I HA 0.189 4.359 4.170 -0.001 0.000 0.243 69 I C 1.609 177.821 176.117 0.158 0.000 1.094 69 I CA 0.943 62.293 61.300 0.083 0.000 1.393 69 I CB -0.092 37.929 38.000 0.034 0.000 1.078 69 I HN 0.136 nan 8.210 nan 0.000 0.417 70 L N 0.473 121.742 121.223 0.077 0.000 2.304 70 L HA 0.444 4.783 4.340 -0.001 0.000 0.268 70 L C -0.558 176.348 176.870 0.061 0.000 1.010 70 L CA -0.708 54.168 54.840 0.061 0.000 0.813 70 L CB 1.845 43.887 42.059 -0.029 0.000 1.315 70 L HN 0.063 nan 8.230 nan 0.000 0.445 71 K N 0.459 120.900 120.400 0.069 0.000 2.532 71 K HA 0.498 4.817 4.320 -0.001 0.000 0.265 71 K C -1.713 174.899 176.600 0.021 0.000 0.948 71 K CA -1.018 55.299 56.287 0.050 0.000 0.842 71 K CB 2.037 34.552 32.500 0.025 0.000 1.392 71 K HN 0.554 nan 8.250 nan 0.000 0.436 72 Q N 1.849 121.621 119.800 -0.047 0.000 2.307 72 Q HA 0.482 4.821 4.340 -0.001 0.000 0.262 72 Q C -1.021 174.858 176.000 -0.202 0.000 0.961 72 Q CA -0.883 54.764 55.803 -0.260 0.000 0.882 72 Q CB 1.272 29.827 28.738 -0.306 0.000 1.264 72 Q HN 0.496 nan 8.270 nan 0.000 0.446 73 I N 2.871 123.293 120.570 -0.246 0.000 2.336 73 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 73 I C -0.417 175.610 176.117 -0.150 0.000 0.991 73 I CA -0.117 61.093 61.300 -0.151 0.000 1.227 73 I CB 1.294 39.219 38.000 -0.125 0.000 1.366 73 I HN 0.565 nan 8.210 nan 0.000 0.466 74 K N 5.200 125.543 120.400 -0.094 0.000 2.375 74 K HA 0.836 5.155 4.320 -0.001 0.000 0.249 74 K C -1.466 175.112 176.600 -0.037 0.000 0.942 74 K CA -0.913 55.333 56.287 -0.069 0.000 0.806 74 K CB 2.962 35.426 32.500 -0.060 0.000 1.227 74 K HN 0.193 nan 8.250 nan 0.000 0.430 75 V N 2.390 122.289 119.914 -0.025 0.000 2.760 75 V HA 0.238 4.357 4.120 -0.001 0.000 0.309 75 V C -0.835 175.252 176.094 -0.011 0.000 1.077 75 V CA -1.041 61.250 62.300 -0.015 0.000 0.910 75 V CB 2.097 33.914 31.823 -0.010 0.000 1.008 75 V HN 0.608 nan 8.190 nan 0.000 0.424 76 K N 3.294 123.688 120.400 -0.009 0.000 2.350 76 K HA 0.271 4.591 4.320 -0.001 0.000 0.279 76 K C 0.075 176.670 176.600 -0.009 0.000 1.027 76 K CA -0.091 56.192 56.287 -0.007 0.000 0.969 76 K CB 0.322 32.819 32.500 -0.005 0.000 0.954 76 K HN 0.345 nan 8.250 nan 0.000 0.474 77 K N 3.782 124.178 120.400 -0.008 0.000 2.292 77 K HA 0.009 4.328 4.320 -0.001 0.000 0.290 77 K C 0.109 176.704 176.600 -0.009 0.000 1.083 77 K CA 0.050 56.330 56.287 -0.011 0.000 0.918 77 K CB 0.784 33.278 32.500 -0.010 0.000 1.089 77 K HN 0.550 nan 8.250 nan 0.000 0.473 78 E N 1.146 121.339 120.200 -0.010 0.000 2.515 78 E HA -0.098 4.252 4.350 -0.001 0.000 0.201 78 E C 1.287 177.882 176.600 -0.008 0.000 1.071 78 E CA 0.476 56.871 56.400 -0.008 0.000 0.880 78 E CB 0.265 29.960 29.700 -0.009 0.000 0.828 78 E HN 0.727 nan 8.360 nan 0.000 0.540 79 G N 0.316 109.110 108.800 -0.010 0.000 2.939 79 G HA2 0.321 4.281 3.960 -0.001 0.000 0.216 79 G HA3 0.321 4.281 3.960 -0.001 0.000 0.216 79 G C 0.428 175.324 174.900 -0.007 0.000 1.125 79 G CA 0.393 45.487 45.100 -0.009 0.000 0.766 79 G HN 0.235 nan 8.290 nan 0.000 0.541 80 A N 0.789 123.606 122.820 -0.005 0.000 2.355 80 A HA 0.645 4.964 4.320 -0.001 0.000 0.317 80 A C -0.111 177.473 177.584 -0.000 0.000 1.094 80 A CA -0.862 51.174 52.037 -0.002 0.000 0.764 80 A CB 0.910 19.910 19.000 -0.001 0.000 1.230 80 A HN 0.277 nan 8.150 nan 0.000 0.448 81 K N 2.988 123.389 120.400 0.001 0.000 2.383 81 K HA 0.542 4.862 4.320 -0.001 0.000 0.286 81 K C -0.471 176.132 176.600 0.005 0.000 1.051 81 K CA -0.073 56.216 56.287 0.002 0.000 0.974 81 K CB -0.030 32.472 32.500 0.002 0.000 0.968 81 K HN 0.697 nan 8.250 nan 0.000 0.475 82 L N -0.095 121.132 121.223 0.006 0.000 0.595 82 L HA -0.337 4.002 4.340 -0.001 0.000 0.356 82 L C -0.848 176.029 176.870 0.011 0.000 0.981 82 L CA 0.354 55.199 54.840 0.009 0.000 1.223 82 L CB -0.974 41.092 42.059 0.011 0.000 0.042 82 L HN 0.927 nan 8.230 nan 0.000 0.093 83 Q N -1.091 118.718 119.800 0.016 0.000 3.246 83 Q HA -0.108 4.231 4.340 -0.001 0.000 0.025 83 Q C -0.433 175.576 176.000 0.014 0.000 1.717 83 Q CA 1.767 57.583 55.803 0.021 0.000 0.236 83 Q CB -0.724 28.029 28.738 0.026 0.000 0.610 83 Q HN 0.654 nan 8.270 nan 0.000 0.322 84 E N -1.039 119.170 120.200 0.016 0.000 2.447 84 E HA 0.725 5.075 4.350 -0.001 0.000 0.258 84 E C -0.812 175.793 176.600 0.008 0.000 0.916 84 E CA -0.931 55.473 56.400 0.006 0.000 0.846 84 E CB 1.214 30.913 29.700 -0.002 0.000 1.517 84 E HN 0.265 nan 8.360 nan 0.000 0.418 85 V N 1.141 121.055 119.914 0.000 0.000 2.383 85 V HA 0.249 4.369 4.120 -0.001 0.000 0.275 85 V C -0.344 175.757 176.094 0.011 0.000 1.036 85 V CA -0.663 61.644 62.300 0.011 0.000 0.889 85 V CB 1.252 33.071 31.823 -0.006 0.000 0.985 85 V HN 0.424 nan 8.190 nan 0.000 0.459 86 V N 6.782 126.709 119.914 0.022 0.000 2.370 86 V HA 0.444 4.563 4.120 -0.001 0.000 0.283 86 V C -0.151 175.847 176.094 -0.160 0.000 1.023 86 V CA -0.535 61.687 62.300 -0.130 0.000 0.857 86 V CB 1.665 33.363 31.823 -0.208 0.000 0.985 86 V HN 0.625 nan 8.190 nan 0.000 0.443 87 L N 5.747 126.794 121.223 -0.293 0.000 2.329 87 L HA 0.622 4.961 4.340 -0.001 0.000 0.279 87 L C -1.395 175.127 176.870 -0.579 0.000 1.014 87 L CA -0.471 54.133 54.840 -0.393 0.000 0.814 87 L CB 1.842 43.774 42.059 -0.212 0.000 1.257 87 L HN 0.588 nan 8.230 nan 0.000 0.424 88 Y N 3.396 123.499 120.300 -0.330 0.000 2.342 88 Y HA 0.445 4.994 4.550 -0.001 0.000 0.334 88 Y C 0.196 175.889 175.900 -0.345 0.000 1.067 88 Y CA -0.372 57.554 58.100 -0.289 0.000 1.128 88 Y CB 1.606 39.893 38.460 -0.289 0.000 1.200 88 Y HN 0.518 nan 8.280 nan 0.000 0.464 89 Q N 1.674 121.376 119.800 -0.163 0.000 2.484 89 Q HA 0.434 4.774 4.340 -0.001 0.000 0.285 89 Q C -1.521 174.365 176.000 -0.190 0.000 1.097 89 Q CA -1.247 54.415 55.803 -0.235 0.000 0.802 89 Q CB 2.316 30.976 28.738 -0.130 0.000 1.444 89 Q HN 0.471 nan 8.270 nan 0.000 0.429 90 F N 1.479 121.415 119.950 -0.022 0.000 2.484 90 F HA 0.126 4.653 4.527 -0.001 0.000 0.360 90 F C 1.415 177.228 175.800 0.023 0.000 1.101 90 F CA 0.226 58.237 58.000 0.018 0.000 1.251 90 F CB 0.603 39.627 39.000 0.040 0.000 1.132 90 F HN 0.525 nan 8.300 nan 0.000 0.570 91 K N 0.612 121.162 120.400 0.249 0.000 2.313 91 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 91 K C -0.211 176.473 176.600 0.140 0.000 1.061 91 K CA 0.499 56.871 56.287 0.142 0.000 0.980 91 K CB 0.402 32.959 32.500 0.095 0.000 0.888 91 K HN 0.549 nan 8.250 nan 0.000 0.502 92 D N 0.138 120.639 120.400 0.167 0.000 2.405 92 D HA 0.008 4.647 4.640 -0.001 0.000 0.264 92 D C -0.232 176.112 176.300 0.072 0.000 1.240 92 D CA -0.436 53.623 54.000 0.099 0.000 0.893 92 D CB 0.413 41.246 40.800 0.055 0.000 1.198 92 D HN 0.066 nan 8.370 nan 0.000 0.514 93 Y N 2.617 122.841 120.300 -0.127 0.000 2.352 93 Y HA -0.102 4.448 4.550 -0.001 0.000 0.292 93 Y C 1.668 177.383 175.900 -0.308 0.000 1.136 93 Y CA 1.435 59.283 58.100 -0.421 0.000 1.227 93 Y CB 0.436 38.651 38.460 -0.407 0.000 0.991 93 Y HN 0.311 nan 8.280 nan 0.000 0.545 94 E N 0.070 120.120 120.200 -0.249 0.000 2.051 94 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 94 E C 2.465 178.925 176.600 -0.234 0.000 0.991 94 E CA 1.177 57.413 56.400 -0.275 0.000 0.799 94 E CB -0.767 28.855 29.700 -0.129 0.000 0.748 94 E HN 0.489 nan 8.360 nan 0.000 0.449 95 A N 1.525 124.264 122.820 -0.135 0.000 1.940 95 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 95 A C 2.415 179.954 177.584 -0.076 0.000 1.176 95 A CA 2.136 54.131 52.037 -0.070 0.000 0.631 95 A CB -0.567 18.421 19.000 -0.020 0.000 0.814 95 A HN 0.267 nan 8.150 nan 0.000 0.446 96 A N -0.040 122.684 122.820 -0.160 0.000 1.877 96 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 96 A C 2.105 179.587 177.584 -0.170 0.000 1.186 96 A CA 1.743 53.699 52.037 -0.135 0.000 0.620 96 A CB -0.452 18.386 19.000 -0.270 0.000 0.822 96 A HN 0.521 nan 8.150 nan 0.000 0.443 97 K N -0.491 119.653 120.400 -0.427 0.000 2.147 97 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 97 K C 1.923 178.422 176.600 -0.169 0.000 1.049 97 K CA 0.979 57.057 56.287 -0.348 0.000 0.936 97 K CB -0.328 31.867 32.500 -0.509 0.000 0.722 97 K HN 0.494 nan 8.250 nan 0.000 0.446 98 L N 0.099 121.244 121.223 -0.130 0.000 2.027 98 L HA -0.216 4.124 4.340 -0.001 0.000 0.206 98 L C 2.432 179.292 176.870 -0.016 0.000 1.074 98 L CA 1.394 56.194 54.840 -0.066 0.000 0.745 98 L CB -0.301 41.732 42.059 -0.043 0.000 0.898 98 L HN 0.166 nan 8.230 nan 0.000 0.433 99 Y N 0.880 121.129 120.300 -0.085 0.000 2.128 99 Y HA -0.321 4.228 4.550 -0.001 0.000 0.284 99 Y C 2.692 178.561 175.900 -0.052 0.000 1.154 99 Y CA 1.839 59.909 58.100 -0.050 0.000 1.149 99 Y CB -0.099 38.345 38.460 -0.027 0.000 0.976 99 Y HN 0.023 nan 8.280 nan 0.000 0.505 100 K N 0.132 120.573 120.400 0.068 0.000 2.044 100 K HA -0.239 4.080 4.320 -0.001 0.000 0.210 100 K C 2.104 178.643 176.600 -0.102 0.000 1.049 100 K CA 1.904 58.182 56.287 -0.016 0.000 0.927 100 K CB -0.166 32.327 32.500 -0.012 0.000 0.713 100 K HN 0.326 nan 8.250 nan 0.000 0.443 101 K N 0.487 120.826 120.400 -0.101 0.000 2.057 101 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 101 K C 2.124 178.649 176.600 -0.125 0.000 1.049 101 K CA 1.129 57.355 56.287 -0.101 0.000 0.931 101 K CB -0.044 32.403 32.500 -0.087 0.000 0.714 101 K HN 0.227 nan 8.250 nan 0.000 0.440 102 Q N 0.691 120.390 119.800 -0.169 0.000 2.084 102 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 102 Q C 2.179 178.050 176.000 -0.215 0.000 0.978 102 Q CA 0.851 56.539 55.803 -0.191 0.000 0.844 102 Q CB -0.391 28.197 28.738 -0.251 0.000 0.898 102 Q HN 0.248 nan 8.270 nan 0.000 0.426 103 L N 1.083 122.130 121.223 -0.293 0.000 2.131 103 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 103 L C 2.297 179.088 176.870 -0.132 0.000 1.092 103 L CA 1.490 56.190 54.840 -0.234 0.000 0.759 103 L CB -0.738 41.172 42.059 -0.248 0.000 0.903 103 L HN 0.203 nan 8.230 nan 0.000 0.435 104 K N -0.100 120.231 120.400 -0.115 0.000 2.057 104 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 104 K C 1.948 178.507 176.600 -0.069 0.000 1.049 104 K CA 1.374 57.613 56.287 -0.080 0.000 0.931 104 K CB -0.382 32.075 32.500 -0.072 0.000 0.714 104 K HN 0.088 nan 8.250 nan 0.000 0.440 105 V N 1.775 121.644 119.914 -0.077 0.000 2.261 105 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 105 V C 2.240 178.298 176.094 -0.060 0.000 1.047 105 V CA 2.103 64.365 62.300 -0.063 0.000 1.015 105 V CB -0.543 31.241 31.823 -0.065 0.000 0.642 105 V HN 0.380 nan 8.190 nan 0.000 0.446 106 E N 0.298 120.454 120.200 -0.073 0.000 2.058 106 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 106 E C 2.269 178.837 176.600 -0.054 0.000 0.997 106 E CA 1.378 57.740 56.400 -0.064 0.000 0.801 106 E CB -0.504 29.154 29.700 -0.071 0.000 0.746 106 E HN 0.514 nan 8.360 nan 0.000 0.450 107 L N 1.305 122.503 121.223 -0.041 0.000 2.046 107 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 107 L C 2.165 179.017 176.870 -0.030 0.000 1.077 107 L CA 1.221 56.049 54.840 -0.020 0.000 0.747 107 L CB -0.472 41.582 42.059 -0.008 0.000 0.896 107 L HN 0.026 nan 8.230 nan 0.000 0.432 108 D N -0.329 120.050 120.400 -0.035 0.000 2.117 108 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 108 D C 2.219 178.497 176.300 -0.036 0.000 0.987 108 D CA 1.035 55.016 54.000 -0.031 0.000 0.829 108 D CB -0.167 40.615 40.800 -0.030 0.000 0.961 108 D HN 0.215 nan 8.370 nan 0.000 0.460 109 R N 0.748 121.222 120.500 -0.044 0.000 2.081 109 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 109 R C 2.251 178.506 176.300 -0.074 0.000 1.131 109 R CA 1.236 57.307 56.100 -0.049 0.000 0.960 109 R CB -0.004 30.268 30.300 -0.047 0.000 0.856 109 R HN -0.017 nan 8.270 nan 0.000 0.436 110 S N 0.791 116.433 115.700 -0.095 0.000 2.359 110 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 110 S C 1.721 176.258 174.600 -0.106 0.000 1.035 110 S CA 1.493 59.607 58.200 -0.144 0.000 1.018 110 S CB -0.196 62.921 63.200 -0.138 0.000 0.876 110 S HN 0.370 nan 8.310 nan 0.000 0.448 111 K N 1.293 121.656 120.400 -0.061 0.000 2.009 111 K HA -0.152 4.167 4.320 -0.001 0.000 0.210 111 K C 2.025 178.606 176.600 -0.032 0.000 1.049 111 K CA 1.392 57.656 56.287 -0.038 0.000 0.929 111 K CB -0.142 32.347 32.500 -0.019 0.000 0.714 111 K HN 0.201 nan 8.250 nan 0.000 0.440 112 K N 0.393 120.776 120.400 -0.030 0.000 2.032 112 K HA -0.183 4.137 4.320 -0.001 0.000 0.209 112 K C 2.151 178.742 176.600 -0.016 0.000 1.048 112 K CA 1.345 57.621 56.287 -0.018 0.000 0.927 112 K CB -0.241 32.250 32.500 -0.016 0.000 0.712 112 K HN 0.060 nan 8.250 nan 0.000 0.441 113 L N 1.458 122.660 121.223 -0.036 0.000 2.012 113 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 113 L C 2.068 178.929 176.870 -0.016 0.000 1.073 113 L CA 1.606 56.428 54.840 -0.030 0.000 0.748 113 L CB -0.444 41.556 42.059 -0.097 0.000 0.891 113 L HN 0.204 nan 8.230 nan 0.000 0.431 114 I N -1.160 119.385 120.570 -0.043 0.000 2.226 114 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 114 I C 2.384 178.512 176.117 0.018 0.000 1.100 114 I CA 1.180 62.470 61.300 -0.017 0.000 1.374 114 I CB -0.279 37.696 38.000 -0.042 0.000 1.057 114 I HN 0.330 nan 8.210 nan 0.000 0.413 115 E N 0.875 121.081 120.200 0.010 0.000 2.077 115 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 115 E C 2.183 178.806 176.600 0.038 0.000 0.989 115 E CA 1.336 57.750 56.400 0.023 0.000 0.800 115 E CB 0.003 29.711 29.700 0.012 0.000 0.746 115 E HN 0.293 nan 8.360 nan 0.000 0.452 116 K N 0.350 120.769 120.400 0.032 0.000 2.057 116 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 116 K C 2.044 178.676 176.600 0.052 0.000 1.049 116 K CA 1.230 57.539 56.287 0.036 0.000 0.931 116 K CB -0.116 32.401 32.500 0.028 0.000 0.714 116 K HN 0.099 nan 8.250 nan 0.000 0.440 117 A N 1.185 124.045 122.820 0.067 0.000 1.933 117 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 117 A C 2.094 179.772 177.584 0.155 0.000 1.175 117 A CA 1.244 53.337 52.037 0.093 0.000 0.628 117 A CB -0.525 18.543 19.000 0.113 0.000 0.814 117 A HN 0.330 nan 8.150 nan 0.000 0.444 118 L N 0.198 121.526 121.223 0.174 0.000 2.027 118 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 118 L C 3.045 180.057 176.870 0.237 0.000 1.074 118 L CA 1.690 56.690 54.840 0.268 0.000 0.745 118 L CB -0.379 41.758 42.059 0.131 0.000 0.898 118 L HN 0.591 nan 8.230 nan 0.000 0.433 119 S N -1.648 114.126 115.700 0.123 0.000 2.414 119 S HA -0.119 4.350 4.470 -0.001 0.000 0.227 119 S C 1.530 176.160 174.600 0.051 0.000 1.022 119 S CA 0.859 59.110 58.200 0.085 0.000 0.958 119 S CB -0.287 62.944 63.200 0.053 0.000 0.797 119 S HN 0.320 nan 8.310 nan 0.000 0.493 120 D N 1.969 122.388 120.400 0.031 0.000 2.224 120 D HA 0.072 4.711 4.640 -0.001 0.000 0.205 120 D C 1.380 177.633 176.300 -0.080 0.000 0.965 120 D CA 0.753 54.745 54.000 -0.014 0.000 0.852 120 D CB -0.242 40.552 40.800 -0.011 0.000 0.947 120 D HN 0.495 nan 8.370 nan 0.000 0.494 121 N N -1.058 117.555 118.700 -0.146 0.000 2.197 121 N HA 0.074 4.814 4.740 -0.001 0.000 0.201 121 N C -0.205 174.862 175.510 -0.739 0.000 1.148 121 N CA 0.093 52.878 53.050 -0.441 0.000 0.883 121 N CB 1.201 39.332 38.487 -0.592 0.000 1.012 121 N HN 0.077 nan 8.380 nan 0.000 0.507 122 F N 0.000 119.954 119.950 0.007 0.000 2.286 122 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 122 F CA 0.000 58.004 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