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 2pzz_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEVIIKAKVK PTEDKYKVKK AILNIFPKAK LTFIEKDNEF GEWEGKTKSV DATA SEQUENCE EKLKELLRSQ SILDAARXVL EKGXTENATK FYLNKQAAYV GAVNFDIDTH DATA SEQUENCE GGIFVKILAD ENEDIXKIIK DIAP 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.002 0.000 1.165 2 L CA 0.000 54.843 54.840 0.005 0.000 0.813 2 L CB 0.000 42.068 42.059 0.014 0.000 0.961 3 E N 3.676 123.867 120.200 -0.015 0.000 2.331 3 E HA 0.680 5.030 4.350 0.001 0.000 0.275 3 E C -1.860 174.699 176.600 -0.069 0.000 0.895 3 E CA -0.987 55.393 56.400 -0.034 0.000 0.753 3 E CB 2.637 32.319 29.700 -0.029 0.000 1.216 3 E HN 0.305 nan 8.360 nan 0.000 0.434 4 V N 3.211 123.055 119.914 -0.116 0.000 2.435 4 V HA 0.381 4.501 4.120 0.001 0.000 0.290 4 V C -0.403 175.549 176.094 -0.237 0.000 1.030 4 V CA -0.699 61.468 62.300 -0.222 0.000 0.881 4 V CB 0.939 32.544 31.823 -0.365 0.000 0.983 4 V HN 0.598 nan 8.190 nan 0.000 0.445 5 I N 6.034 126.463 120.570 -0.234 0.000 2.354 5 I HA 0.466 4.636 4.170 0.001 0.000 0.292 5 I C -0.342 175.647 176.117 -0.213 0.000 0.989 5 I CA -0.050 61.159 61.300 -0.151 0.000 1.188 5 I CB 1.416 39.389 38.000 -0.045 0.000 1.342 5 I HN 0.305 nan 8.210 nan 0.000 0.457 6 I N 5.945 126.431 120.570 -0.141 0.000 2.509 6 I HA 0.501 4.672 4.170 0.001 0.000 0.293 6 I C -0.376 175.792 176.117 0.084 0.000 1.020 6 I CA -0.862 60.372 61.300 -0.109 0.000 1.088 6 I CB 1.712 39.613 38.000 -0.165 0.000 1.267 6 I HN 0.542 nan 8.210 nan 0.000 0.430 7 K N 4.363 124.875 120.400 0.187 0.000 2.553 7 K HA 0.822 5.143 4.320 0.001 0.000 0.250 7 K C -1.286 175.474 176.600 0.266 0.000 0.953 7 K CA -0.652 55.776 56.287 0.234 0.000 0.800 7 K CB 3.049 35.683 32.500 0.223 0.000 1.243 7 K HN 0.727 nan 8.250 nan 0.000 0.435 8 A N 2.877 125.862 122.820 0.275 0.000 2.437 8 A HA 0.412 4.732 4.320 0.001 0.000 0.293 8 A C -1.105 176.652 177.584 0.288 0.000 1.038 8 A CA -1.000 51.213 52.037 0.292 0.000 0.708 8 A CB 0.808 19.990 19.000 0.304 0.000 1.251 8 A HN 0.755 nan 8.150 nan 0.000 0.409 9 K N 0.987 121.530 120.400 0.238 0.000 2.185 9 K HA 0.642 4.963 4.320 0.001 0.000 0.271 9 K C -0.942 175.799 176.600 0.236 0.000 1.013 9 K CA -0.537 55.876 56.287 0.210 0.000 0.943 9 K CB 1.445 34.061 32.500 0.194 0.000 0.998 9 K HN 0.201 nan 8.250 nan 0.000 0.468 10 V N 3.628 123.668 119.914 0.210 0.000 2.304 10 V HA 0.169 4.289 4.120 0.001 0.000 0.278 10 V C -0.194 175.945 176.094 0.076 0.000 1.018 10 V CA -0.903 61.502 62.300 0.175 0.000 0.814 10 V CB 0.818 32.766 31.823 0.209 0.000 1.021 10 V HN 0.740 nan 8.190 nan 0.000 0.440 11 K N 4.938 125.353 120.400 0.025 0.000 2.230 11 K HA 0.201 4.522 4.320 0.001 0.000 0.253 11 K C -1.581 174.818 176.600 -0.335 0.000 1.008 11 K CA -1.279 54.850 56.287 -0.263 0.000 0.910 11 K CB 0.521 32.959 32.500 -0.105 0.000 0.994 11 K HN 0.225 nan 8.250 nan 0.000 0.495 12 P HA -0.216 nan 4.420 nan 0.000 0.216 12 P C 1.077 178.270 177.300 -0.179 0.000 1.154 12 P CA 1.667 64.560 63.100 -0.345 0.000 0.865 12 P CB 0.009 31.474 31.700 -0.392 0.000 0.789 13 T N -4.556 109.913 114.554 -0.143 0.000 3.148 13 T HA 0.072 4.423 4.350 0.001 0.000 0.253 13 T C 0.575 175.233 174.700 -0.069 0.000 1.134 13 T CA 0.140 62.196 62.100 -0.075 0.000 1.051 13 T CB -0.528 68.322 68.868 -0.031 0.000 0.959 13 T HN 0.116 nan 8.240 nan 0.000 0.525 14 E N 1.338 121.492 120.200 -0.076 0.000 2.283 14 E HA 0.251 4.601 4.350 0.001 0.000 0.267 14 E C -0.855 175.700 176.600 -0.076 0.000 1.045 14 E CA -0.743 55.609 56.400 -0.080 0.000 0.884 14 E CB 0.763 30.438 29.700 -0.041 0.000 1.106 14 E HN 0.206 nan 8.360 nan 0.000 0.408 15 D N 1.861 122.216 120.400 -0.074 0.000 2.359 15 D HA 0.010 4.650 4.640 0.001 0.000 0.230 15 D C 0.815 177.092 176.300 -0.038 0.000 1.118 15 D CA -0.124 53.841 54.000 -0.058 0.000 0.844 15 D CB 0.934 41.720 40.800 -0.023 0.000 1.059 15 D HN 0.487 nan 8.370 nan 0.000 0.493 16 K N 3.191 123.495 120.400 -0.160 0.000 2.113 16 K HA -0.244 4.076 4.320 0.001 0.000 0.208 16 K C 0.996 177.668 176.600 0.121 0.000 1.047 16 K CA 1.363 57.576 56.287 -0.123 0.000 0.928 16 K CB -0.323 31.723 32.500 -0.757 0.000 0.716 16 K HN 0.342 nan 8.250 nan 0.000 0.446 17 Y N 1.657 122.067 120.300 0.184 0.000 2.314 17 Y HA 0.027 4.578 4.550 0.001 0.000 0.293 17 Y C 2.099 178.069 175.900 0.117 0.000 1.129 17 Y CA 0.676 58.866 58.100 0.150 0.000 1.201 17 Y CB -0.102 38.409 38.460 0.086 0.000 0.999 17 Y HN 0.049 nan 8.280 nan 0.000 0.541 18 K N -0.512 120.024 120.400 0.228 0.000 2.097 18 K HA -0.089 4.232 4.320 0.001 0.000 0.205 18 K C 2.018 178.733 176.600 0.192 0.000 1.050 18 K CA 1.349 57.760 56.287 0.206 0.000 0.938 18 K CB -0.355 32.110 32.500 -0.059 0.000 0.718 18 K HN 0.103 nan 8.250 nan 0.000 0.442 19 V N 1.978 121.982 119.914 0.151 0.000 2.358 19 V HA -0.253 3.867 4.120 0.001 0.000 0.246 19 V C 2.356 178.489 176.094 0.066 0.000 1.047 19 V CA 1.636 64.035 62.300 0.165 0.000 1.035 19 V CB -0.406 31.592 31.823 0.292 0.000 0.658 19 V HN 0.331 nan 8.190 nan 0.000 0.452 20 K N 0.480 120.843 120.400 -0.062 0.000 2.063 20 K HA -0.249 4.071 4.320 0.001 0.000 0.208 20 K C 2.175 178.680 176.600 -0.159 0.000 1.048 20 K CA 1.784 57.818 56.287 -0.423 0.000 0.928 20 K CB -0.132 32.062 32.500 -0.510 0.000 0.713 20 K HN 0.438 nan 8.250 nan 0.000 0.442 21 K N -0.130 120.276 120.400 0.010 0.000 2.211 21 K HA -0.079 4.241 4.320 0.001 0.000 0.203 21 K C 2.128 178.743 176.600 0.026 0.000 1.050 21 K CA 0.961 57.260 56.287 0.020 0.000 0.945 21 K CB -0.072 32.470 32.500 0.070 0.000 0.732 21 K HN 0.197 nan 8.250 nan 0.000 0.451 22 A N 1.922 124.811 122.820 0.115 0.000 1.902 22 A HA -0.148 4.172 4.320 0.001 0.000 0.217 22 A C 2.099 179.717 177.584 0.057 0.000 1.181 22 A CA 1.140 53.249 52.037 0.120 0.000 0.623 22 A CB -0.412 18.702 19.000 0.191 0.000 0.818 22 A HN 0.072 nan 8.150 nan 0.000 0.443 23 I N -0.001 120.595 120.570 0.042 0.000 2.090 23 I HA -0.246 3.924 4.170 0.001 0.000 0.236 23 I C 2.499 178.660 176.117 0.074 0.000 1.064 23 I CA 1.429 62.776 61.300 0.077 0.000 1.324 23 I CB -1.474 36.521 38.000 -0.007 0.000 1.044 23 I HN 0.283 nan 8.210 nan 0.000 0.399 24 L N 0.736 121.957 121.223 -0.004 0.000 2.187 24 L HA -0.226 4.115 4.340 0.001 0.000 0.213 24 L C 2.166 179.012 176.870 -0.040 0.000 1.100 24 L CA 0.993 55.828 54.840 -0.009 0.000 0.765 24 L CB -0.801 41.229 42.059 -0.048 0.000 0.904 24 L HN 0.326 nan 8.230 nan 0.000 0.437 25 N N -0.156 118.505 118.700 -0.064 0.000 2.289 25 N HA -0.126 4.615 4.740 0.001 0.000 0.184 25 N C 1.580 176.995 175.510 -0.157 0.000 1.016 25 N CA 1.154 54.143 53.050 -0.102 0.000 0.872 25 N CB 0.075 38.498 38.487 -0.107 0.000 0.973 25 N HN 0.301 nan 8.380 nan 0.000 0.433 26 I N -1.578 118.862 120.570 -0.216 0.000 3.172 26 I HA 0.082 4.253 4.170 0.001 0.000 0.278 26 I C -0.187 175.493 176.117 -0.729 0.000 1.174 26 I CA 0.572 61.567 61.300 -0.508 0.000 1.445 26 I CB -0.490 37.123 38.000 -0.645 0.000 1.175 26 I HN -0.152 nan 8.210 nan 0.000 0.447 27 F N 1.872 121.811 119.950 -0.018 0.000 2.550 27 F HA 0.407 4.935 4.527 0.001 0.000 0.348 27 F C -1.768 174.013 175.800 -0.031 0.000 1.219 27 F CA -2.042 55.947 58.000 -0.018 0.000 1.203 27 F CB 0.309 39.299 39.000 -0.016 0.000 1.436 27 F HN -0.154 nan 8.300 nan 0.000 0.541 28 P HA -0.168 nan 4.420 nan 0.000 0.218 28 P C 0.863 178.185 177.300 0.038 0.000 1.146 28 P CA 1.589 64.704 63.100 0.025 0.000 0.813 28 P CB 0.195 31.892 31.700 -0.005 0.000 0.778 29 K N -1.253 119.187 120.400 0.066 0.000 2.374 29 K HA 0.298 4.618 4.320 0.001 0.000 0.196 29 K C 0.690 177.319 176.600 0.049 0.000 1.023 29 K CA -0.314 56.003 56.287 0.050 0.000 1.103 29 K CB 0.221 32.751 32.500 0.050 0.000 0.848 29 K HN 0.040 nan 8.250 nan 0.000 0.528 30 A N 1.774 124.633 122.820 0.065 0.000 2.511 30 A HA 0.094 4.415 4.320 0.001 0.000 0.242 30 A C -0.382 177.213 177.584 0.019 0.000 1.069 30 A CA 0.108 52.164 52.037 0.032 0.000 0.763 30 A CB 0.157 19.176 19.000 0.031 0.000 1.001 30 A HN 0.021 nan 8.150 nan 0.000 0.498 31 K N 1.890 122.304 120.400 0.024 0.000 2.253 31 K HA 0.574 4.894 4.320 0.001 0.000 0.277 31 K C -0.712 175.930 176.600 0.070 0.000 1.053 31 K CA 0.352 56.666 56.287 0.044 0.000 0.892 31 K CB 0.879 33.406 32.500 0.045 0.000 1.102 31 K HN 0.589 nan 8.250 nan 0.000 0.469 32 L N 1.863 123.145 121.223 0.098 0.000 2.334 32 L HA 0.638 4.978 4.340 0.001 0.000 0.272 32 L C 0.052 177.155 176.870 0.388 0.000 1.020 32 L CA -0.863 54.100 54.840 0.205 0.000 0.812 32 L CB 2.084 44.157 42.059 0.022 0.000 1.264 32 L HN 0.683 nan 8.230 nan 0.000 0.439 33 T N -1.309 113.547 114.554 0.503 0.000 2.921 33 T HA 0.464 4.814 4.350 0.001 0.000 0.297 33 T C -0.982 173.914 174.700 0.326 0.000 1.013 33 T CA -0.508 61.827 62.100 0.391 0.000 0.990 33 T CB 1.401 70.382 68.868 0.187 0.000 1.023 33 T HN 0.266 nan 8.240 nan 0.000 0.447 34 F N 5.384 125.240 119.950 -0.157 0.000 2.405 34 F HA 0.647 5.174 4.527 0.001 0.000 0.355 34 F C -0.121 175.486 175.800 -0.322 0.000 1.121 34 F CA -1.794 55.818 58.000 -0.647 0.000 1.112 34 F CB 0.635 38.965 39.000 -1.117 0.000 1.126 34 F HN 0.710 nan 8.300 nan 0.000 0.481 35 I N 3.313 123.302 120.570 -0.968 0.000 2.355 35 I HA 0.495 4.666 4.170 0.001 0.000 0.288 35 I C -0.702 174.850 176.117 -0.941 0.000 0.999 35 I CA -0.707 60.180 61.300 -0.688 0.000 1.163 35 I CB 1.425 39.209 38.000 -0.361 0.000 1.316 35 I HN 0.515 nan 8.210 nan 0.000 0.454 36 E N 6.257 126.080 120.200 -0.627 0.000 2.354 36 E HA 0.371 4.721 4.350 0.001 0.000 0.269 36 E C -0.608 175.861 176.600 -0.218 0.000 1.036 36 E CA -0.376 55.790 56.400 -0.389 0.000 0.876 36 E CB 1.438 31.071 29.700 -0.112 0.000 1.009 36 E HN 0.588 nan 8.360 nan 0.000 0.416 37 K N 1.339 121.664 120.400 -0.125 0.000 2.208 37 K HA 0.306 4.626 4.320 0.001 0.000 0.241 37 K C -0.677 175.930 176.600 0.013 0.000 1.087 37 K CA -0.981 55.273 56.287 -0.056 0.000 0.883 37 K CB 0.862 33.335 32.500 -0.045 0.000 1.360 37 K HN 0.412 nan 8.250 nan 0.000 0.496 38 D N 1.020 121.430 120.400 0.016 0.000 2.360 38 D HA 0.045 4.685 4.640 0.001 0.000 0.242 38 D C -0.181 176.204 176.300 0.143 0.000 1.184 38 D CA 0.257 54.281 54.000 0.041 0.000 0.930 38 D CB 0.308 41.106 40.800 -0.003 0.000 1.161 38 D HN 0.555 nan 8.370 nan 0.000 0.447 39 N N 0.833 119.608 118.700 0.125 0.000 2.696 39 N HA -0.238 4.502 4.740 0.001 0.000 0.249 39 N C -0.472 175.156 175.510 0.198 0.000 1.090 39 N CA 0.475 53.633 53.050 0.180 0.000 0.716 39 N CB -0.243 38.392 38.487 0.248 0.000 1.020 39 N HN 0.419 nan 8.380 nan 0.000 0.548 40 E N -3.823 116.448 120.200 0.120 0.000 4.028 40 E HA -0.222 4.128 4.350 0.001 0.000 0.343 40 E C -0.158 176.454 176.600 0.020 0.000 0.700 40 E CA 1.093 57.516 56.400 0.039 0.000 1.288 40 E CB -1.475 28.203 29.700 -0.038 0.000 1.677 40 E HN 0.509 nan 8.360 nan 0.000 0.424 41 F N 0.691 120.637 119.950 -0.007 0.000 2.444 41 F HA 0.481 5.008 4.527 0.001 0.000 0.331 41 F C 1.675 177.449 175.800 -0.044 0.000 1.167 41 F CA 1.414 59.408 58.000 -0.011 0.000 1.262 41 F CB 0.958 39.941 39.000 -0.028 0.000 1.196 41 F HN -0.014 nan 8.300 nan 0.000 0.583 42 G N 0.696 109.571 108.800 0.125 0.000 2.727 42 G HA2 0.568 4.528 3.960 0.001 0.000 0.289 42 G HA3 0.568 4.528 3.960 0.001 0.000 0.289 42 G C -2.066 172.732 174.900 -0.171 0.000 1.418 42 G CA -0.637 44.374 45.100 -0.148 0.000 0.818 42 G HN 0.580 nan 8.290 nan 0.000 0.486 43 E N -0.830 119.060 120.200 -0.518 0.000 2.363 43 E HA 0.339 4.690 4.350 0.001 0.000 0.281 43 E C -1.867 174.588 176.600 -0.243 0.000 0.953 43 E CA -0.776 55.497 56.400 -0.212 0.000 0.778 43 E CB 2.090 31.723 29.700 -0.112 0.000 1.220 43 E HN 0.466 nan 8.360 nan 0.000 0.431 44 W N 2.484 123.839 121.300 0.092 0.000 2.417 44 W HA 0.379 5.039 4.660 0.001 0.000 0.317 44 W C 0.059 176.620 176.519 0.070 0.000 1.121 44 W CA -0.369 57.056 57.345 0.132 0.000 1.208 44 W CB 1.410 30.978 29.460 0.180 0.000 1.253 44 W HN 0.278 nan 8.180 nan 0.000 0.533 45 E N 1.982 122.389 120.200 0.344 0.000 2.248 45 E HA 0.709 5.059 4.350 0.001 0.000 0.267 45 E C -0.160 176.559 176.600 0.197 0.000 0.877 45 E CA -0.769 55.750 56.400 0.198 0.000 0.759 45 E CB 2.309 32.070 29.700 0.102 0.000 1.182 45 E HN 0.601 nan 8.360 nan 0.000 0.418 46 G N 1.677 110.543 108.800 0.110 0.000 2.623 46 G HA2 0.563 4.524 3.960 0.001 0.000 0.290 46 G HA3 0.563 4.524 3.960 0.001 0.000 0.290 46 G C -1.397 173.493 174.900 -0.017 0.000 1.437 46 G CA -0.625 44.512 45.100 0.062 0.000 0.798 46 G HN 0.248 nan 8.290 nan 0.000 0.488 47 K N -0.664 119.719 120.400 -0.029 0.000 2.532 47 K HA 0.759 5.080 4.320 0.001 0.000 0.265 47 K C -1.453 175.111 176.600 -0.061 0.000 0.948 47 K CA -0.793 55.453 56.287 -0.069 0.000 0.842 47 K CB 2.664 35.142 32.500 -0.036 0.000 1.392 47 K HN 0.646 nan 8.250 nan 0.000 0.436 48 T N -0.016 114.487 114.554 -0.086 0.000 2.889 48 T HA 0.293 4.643 4.350 0.001 0.000 0.315 48 T C -0.632 174.053 174.700 -0.025 0.000 1.291 48 T CA -0.613 61.467 62.100 -0.035 0.000 1.028 48 T CB 1.177 70.044 68.868 -0.001 0.000 1.235 48 T HN 0.419 nan 8.240 nan 0.000 0.491 49 K N 1.343 121.747 120.400 0.007 0.000 2.358 49 K HA 0.250 4.571 4.320 0.001 0.000 0.197 49 K C 0.450 177.072 176.600 0.036 0.000 1.025 49 K CA -0.003 56.292 56.287 0.013 0.000 1.104 49 K CB 0.692 33.200 32.500 0.013 0.000 0.855 49 K HN 0.461 nan 8.250 nan 0.000 0.531 50 S N 0.613 116.349 115.700 0.061 0.000 2.500 50 S HA 0.320 4.790 4.470 0.001 0.000 0.301 50 S C 0.321 175.018 174.600 0.161 0.000 1.092 50 S CA -0.709 57.544 58.200 0.089 0.000 1.030 50 S CB 1.516 64.760 63.200 0.073 0.000 1.031 50 S HN -0.003 nan 8.310 nan 0.000 0.483 51 V N 2.227 122.229 119.914 0.146 0.000 3.176 51 V HA 0.440 4.561 4.120 0.001 0.000 0.332 51 V C 1.171 177.320 176.094 0.092 0.000 1.414 51 V CA 0.060 62.476 62.300 0.194 0.000 1.133 51 V CB -0.688 31.253 31.823 0.196 0.000 1.088 51 V HN 0.830 nan 8.190 nan 0.000 0.473 52 E N 1.268 121.506 120.200 0.064 0.000 2.049 52 E HA -0.289 4.062 4.350 0.001 0.000 0.198 52 E C 1.891 178.487 176.600 -0.007 0.000 1.007 52 E CA 1.967 58.382 56.400 0.025 0.000 0.809 52 E CB -0.102 29.611 29.700 0.021 0.000 0.749 52 E HN 0.537 nan 8.360 nan 0.000 0.450 53 K N 0.999 121.383 120.400 -0.027 0.000 2.026 53 K HA -0.154 4.167 4.320 0.001 0.000 0.208 53 K C 2.009 178.534 176.600 -0.126 0.000 1.048 53 K CA 0.762 56.999 56.287 -0.084 0.000 0.929 53 K CB -0.502 31.927 32.500 -0.118 0.000 0.713 53 K HN 0.060 nan 8.250 nan 0.000 0.439 54 L N 1.376 122.503 121.223 -0.160 0.000 2.013 54 L HA -0.221 4.119 4.340 0.001 0.000 0.212 54 L C 1.657 178.491 176.870 -0.062 0.000 1.073 54 L CA 1.978 56.723 54.840 -0.159 0.000 0.753 54 L CB -0.561 41.454 42.059 -0.075 0.000 0.890 54 L HN 0.137 nan 8.230 nan 0.000 0.432 55 K N -0.373 120.015 120.400 -0.019 0.000 2.032 55 K HA -0.209 4.112 4.320 0.001 0.000 0.209 55 K C 1.977 178.563 176.600 -0.023 0.000 1.048 55 K CA 1.967 58.249 56.287 -0.007 0.000 0.927 55 K CB -0.360 32.144 32.500 0.007 0.000 0.712 55 K HN 0.517 nan 8.250 nan 0.000 0.441 56 E N 1.083 121.264 120.200 -0.033 0.000 2.070 56 E HA -0.200 4.150 4.350 0.001 0.000 0.197 56 E C 2.155 178.728 176.600 -0.045 0.000 1.004 56 E CA 1.244 57.623 56.400 -0.036 0.000 0.805 56 E CB -0.231 29.444 29.700 -0.042 0.000 0.744 56 E HN 0.228 nan 8.360 nan 0.000 0.451 57 L N 0.663 121.846 121.223 -0.066 0.000 2.083 57 L HA -0.203 4.137 4.340 0.001 0.000 0.209 57 L C 2.491 179.326 176.870 -0.058 0.000 1.083 57 L CA 0.811 55.605 54.840 -0.076 0.000 0.752 57 L CB -0.428 41.562 42.059 -0.115 0.000 0.899 57 L HN 0.189 nan 8.230 nan 0.000 0.433 58 L N -0.577 120.621 121.223 -0.042 0.000 2.046 58 L HA -0.202 4.139 4.340 0.001 0.000 0.208 58 L C 2.834 179.697 176.870 -0.011 0.000 1.077 58 L CA 1.369 56.200 54.840 -0.014 0.000 0.747 58 L CB -0.484 41.582 42.059 0.012 0.000 0.896 58 L HN 0.225 nan 8.230 nan 0.000 0.432 59 R N -0.521 119.970 120.500 -0.015 0.000 2.066 59 R HA -0.081 4.259 4.340 0.001 0.000 0.232 59 R C 2.546 178.836 176.300 -0.017 0.000 1.131 59 R CA 1.444 57.537 56.100 -0.013 0.000 0.955 59 R CB -0.426 29.866 30.300 -0.013 0.000 0.851 59 R HN 0.198 nan 8.270 nan 0.000 0.432 60 S N 1.335 117.020 115.700 -0.025 0.000 2.359 60 S HA -0.202 4.268 4.470 0.001 0.000 0.224 60 S C 1.784 176.368 174.600 -0.026 0.000 1.035 60 S CA 1.432 59.615 58.200 -0.028 0.000 1.018 60 S CB -0.186 62.992 63.200 -0.037 0.000 0.876 60 S HN 0.404 nan 8.310 nan 0.000 0.448 61 Q N 0.687 120.469 119.800 -0.030 0.000 2.472 61 Q HA 0.182 4.522 4.340 0.001 0.000 0.208 61 Q C 0.517 176.509 176.000 -0.013 0.000 0.958 61 Q CA 0.315 56.102 55.803 -0.027 0.000 0.932 61 Q CB 0.086 28.800 28.738 -0.040 0.000 1.007 61 Q HN 0.430 nan 8.270 nan 0.000 0.508 62 S N 0.839 116.533 115.700 -0.009 0.000 3.711 62 S HA -0.152 4.318 4.470 0.001 0.000 0.374 62 S C 0.284 174.889 174.600 0.009 0.000 0.969 62 S CA 0.631 58.830 58.200 -0.001 0.000 1.198 62 S CB -1.573 61.626 63.200 -0.003 0.000 0.903 62 S HN 0.611 nan 8.310 nan 0.000 0.493 63 I N -1.721 118.860 120.570 0.019 0.000 3.491 63 I HA 0.325 4.495 4.170 0.001 0.000 0.332 63 I C 1.198 177.349 176.117 0.056 0.000 1.565 63 I CA -0.669 60.658 61.300 0.045 0.000 1.050 63 I CB -0.065 37.976 38.000 0.068 0.000 1.348 63 I HN 0.287 nan 8.210 nan 0.000 0.506 64 L N 1.820 123.058 121.223 0.026 0.000 2.079 64 L HA -0.186 4.154 4.340 0.001 0.000 0.210 64 L C 2.453 179.320 176.870 -0.004 0.000 1.081 64 L CA 2.028 56.875 54.840 0.011 0.000 0.752 64 L CB -0.668 41.392 42.059 0.000 0.000 0.896 64 L HN 0.536 nan 8.230 nan 0.000 0.433 65 D N 0.822 121.221 120.400 -0.001 0.000 2.103 65 D HA -0.269 4.372 4.640 0.001 0.000 0.190 65 D C 2.032 178.314 176.300 -0.029 0.000 0.997 65 D CA 1.698 55.690 54.000 -0.013 0.000 0.833 65 D CB -0.206 40.592 40.800 -0.003 0.000 0.961 65 D HN 0.367 nan 8.370 nan 0.000 0.447 66 A N 1.138 123.953 122.820 -0.007 0.000 2.014 66 A HA 0.234 4.554 4.320 0.001 0.000 0.218 66 A C 2.402 179.896 177.584 -0.150 0.000 1.163 66 A CA 1.588 53.606 52.037 -0.031 0.000 0.652 66 A CB -0.504 18.530 19.000 0.057 0.000 0.808 66 A HN 0.371 nan 8.150 nan 0.000 0.449 67 A N -0.737 122.033 122.820 -0.084 0.000 2.014 67 A HA 0.056 4.376 4.320 0.001 0.000 0.218 67 A C 1.722 179.115 177.584 -0.318 0.000 1.163 67 A CA 0.293 52.179 52.037 -0.251 0.000 0.652 67 A CB -0.239 18.801 19.000 0.065 0.000 0.808 67 A HN 0.355 nan 8.150 nan 0.000 0.449 71 L N 0.645 121.624 121.223 -0.407 0.000 2.046 71 L HA -0.113 4.228 4.340 0.001 0.000 0.208 71 L C 2.345 179.154 176.870 -0.100 0.000 1.077 71 L CA 2.165 56.858 54.840 -0.244 0.000 0.747 71 L CB -0.387 41.533 42.059 -0.231 0.000 0.896 71 L HN 0.477 nan 8.230 nan 0.000 0.432 72 E N 0.097 120.234 120.200 -0.105 0.000 2.107 72 E HA -0.230 4.121 4.350 0.001 0.000 0.191 72 E C 2.146 178.725 176.600 -0.035 0.000 0.982 72 E CA 0.795 57.162 56.400 -0.055 0.000 0.809 72 E CB 0.050 29.717 29.700 -0.055 0.000 0.756 72 E HN 0.322 nan 8.360 nan 0.000 0.459 73 K N 0.791 121.162 120.400 -0.049 0.000 2.057 73 K HA -0.079 4.242 4.320 0.001 0.000 0.207 73 K C 1.092 177.700 176.600 0.014 0.000 1.049 73 K CA 1.139 57.415 56.287 -0.019 0.000 0.931 73 K CB -0.119 32.365 32.500 -0.026 0.000 0.714 73 K HN 0.051 nan 8.250 nan 0.000 0.440 77 E N 1.904 122.114 120.200 0.016 0.000 2.070 77 E HA -0.154 4.197 4.350 0.001 0.000 0.197 77 E C 0.836 177.443 176.600 0.011 0.000 1.004 77 E CA 2.405 58.813 56.400 0.012 0.000 0.805 77 E CB -0.280 29.427 29.700 0.011 0.000 0.744 77 E HN 0.730 nan 8.360 nan 0.000 0.451 78 N N -1.051 117.657 118.700 0.012 0.000 2.475 78 N HA 0.335 5.075 4.740 0.001 0.000 0.272 78 N C -0.725 174.792 175.510 0.011 0.000 1.482 78 N CA 0.303 53.359 53.050 0.011 0.000 0.863 78 N CB 0.662 39.155 38.487 0.009 0.000 1.400 78 N HN 0.119 nan 8.380 nan 0.000 0.489 79 A N -1.045 121.783 122.820 0.015 0.000 2.515 79 A HA 0.760 5.081 4.320 0.001 0.000 0.292 79 A C -1.560 176.038 177.584 0.023 0.000 1.065 79 A CA -0.438 51.607 52.037 0.014 0.000 0.641 79 A CB 1.146 20.149 19.000 0.005 0.000 1.306 79 A HN 0.151 nan 8.150 nan 0.000 0.441 80 T N -0.097 114.473 114.554 0.026 0.000 2.894 80 T HA 0.688 5.038 4.350 0.001 0.000 0.309 80 T C -1.689 173.021 174.700 0.016 0.000 1.208 80 T CA -0.324 61.811 62.100 0.058 0.000 1.016 80 T CB 1.076 70.007 68.868 0.105 0.000 1.192 80 T HN 1.134 nan 8.240 nan 0.000 0.491 81 K N 2.246 122.659 120.400 0.022 0.000 2.508 81 K HA 0.826 5.146 4.320 0.001 0.000 0.260 81 K C -1.467 175.104 176.600 -0.047 0.000 0.949 81 K CA -0.907 55.232 56.287 -0.248 0.000 0.834 81 K CB 2.121 34.447 32.500 -0.290 0.000 1.365 81 K HN 0.599 nan 8.250 nan 0.000 0.437 82 F N -2.085 117.655 119.950 -0.349 0.000 2.877 82 F HA 0.524 5.051 4.527 0.001 0.000 0.319 82 F C -1.854 173.754 175.800 -0.320 0.000 1.174 82 F CA -1.404 56.499 58.000 -0.161 0.000 0.903 82 F CB 0.753 39.744 39.000 -0.014 0.000 1.357 82 F HN 0.388 nan 8.300 nan 0.000 0.472 83 Y N 1.461 121.989 120.300 0.379 0.000 2.429 83 Y HA 0.736 5.287 4.550 0.001 0.000 0.342 83 Y C -0.556 175.588 175.900 0.406 0.000 1.004 83 Y CA -0.990 57.286 58.100 0.293 0.000 1.075 83 Y CB 2.044 40.661 38.460 0.261 0.000 1.214 83 Y HN 0.464 nan 8.280 nan 0.000 0.455 84 L N 3.063 124.532 121.223 0.409 0.000 2.307 84 L HA 0.354 4.695 4.340 0.001 0.000 0.284 84 L C 0.058 177.056 176.870 0.214 0.000 1.023 84 L CA -0.931 54.070 54.840 0.270 0.000 0.810 84 L CB 1.220 43.402 42.059 0.204 0.000 1.231 84 L HN 0.664 nan 8.230 nan 0.000 0.423 85 N N 2.752 121.532 118.700 0.133 0.000 2.411 85 N HA -0.085 4.656 4.740 0.001 0.000 0.261 85 N C 0.633 176.212 175.510 0.116 0.000 1.248 85 N CA 0.460 53.582 53.050 0.121 0.000 0.885 85 N CB 1.123 39.654 38.487 0.072 0.000 1.062 85 N HN 0.627 nan 8.380 nan 0.000 0.471 86 K N 2.668 123.151 120.400 0.138 0.000 2.057 86 K HA -0.083 4.238 4.320 0.001 0.000 0.206 86 K C 1.534 178.205 176.600 0.118 0.000 1.050 86 K CA 1.117 57.485 56.287 0.135 0.000 0.935 86 K CB 0.209 32.796 32.500 0.145 0.000 0.715 86 K HN 0.562 nan 8.250 nan 0.000 0.439 87 Q N -0.231 119.625 119.800 0.094 0.000 2.123 87 Q HA -0.036 4.304 4.340 0.001 0.000 0.199 87 Q C 2.089 178.168 176.000 0.132 0.000 0.966 87 Q CA 1.330 57.191 55.803 0.098 0.000 0.845 87 Q CB -0.197 28.574 28.738 0.055 0.000 0.907 87 Q HN 0.367 nan 8.270 nan 0.000 0.439 88 A N 1.398 124.267 122.820 0.082 0.000 1.898 88 A HA -0.007 4.314 4.320 0.001 0.000 0.216 88 A C 2.353 179.954 177.584 0.029 0.000 1.181 88 A CA 1.738 53.800 52.037 0.042 0.000 0.620 88 A CB -0.630 18.373 19.000 0.005 0.000 0.819 88 A HN 0.346 nan 8.150 nan 0.000 0.442 89 A N -1.653 121.193 122.820 0.044 0.000 1.972 89 A HA -0.102 4.218 4.320 0.001 0.000 0.219 89 A C 2.068 179.679 177.584 0.045 0.000 1.169 89 A CA 1.571 53.621 52.037 0.022 0.000 0.635 89 A CB -0.763 18.266 19.000 0.048 0.000 0.810 89 A HN 0.714 nan 8.150 nan 0.000 0.446 90 Y N 1.030 121.322 120.300 -0.013 0.000 2.256 90 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 90 Y C 1.854 177.741 175.900 -0.022 0.000 1.155 90 Y CA 1.825 59.917 58.100 -0.013 0.000 1.203 90 Y CB -0.031 38.425 38.460 -0.008 0.000 0.980 90 Y HN 0.232 nan 8.280 nan 0.000 0.530 91 V N -2.281 117.571 119.914 -0.104 0.000 3.421 91 V HA 0.521 4.641 4.120 0.001 0.000 0.316 91 V C 1.348 177.363 176.094 -0.132 0.000 1.347 91 V CA 0.457 62.657 62.300 -0.165 0.000 1.183 91 V CB -0.460 31.333 31.823 -0.051 0.000 1.092 91 V HN 0.542 nan 8.190 nan 0.000 0.433 92 G N -0.312 108.411 108.800 -0.127 0.000 2.162 92 G HA2 -0.073 3.888 3.960 0.001 0.000 0.260 92 G HA3 -0.073 3.888 3.960 0.001 0.000 0.260 92 G C 0.302 175.142 174.900 -0.100 0.000 0.976 92 G CA 0.313 45.344 45.100 -0.114 0.000 0.655 92 G HN 1.694 nan 8.290 nan 0.000 0.533 93 A N -0.617 122.153 122.820 -0.083 0.000 2.325 93 A HA 0.836 5.156 4.320 0.001 0.000 0.333 93 A C 0.096 177.609 177.584 -0.118 0.000 1.155 93 A CA -0.254 51.729 52.037 -0.090 0.000 0.814 93 A CB 1.918 20.879 19.000 -0.065 0.000 1.206 93 A HN 1.059 nan 8.150 nan 0.000 0.482 94 V N 3.249 123.062 119.914 -0.168 0.000 2.407 94 V HA 0.392 4.512 4.120 0.001 0.000 0.278 94 V C -0.089 175.805 176.094 -0.335 0.000 1.037 94 V CA -0.519 61.612 62.300 -0.281 0.000 0.900 94 V CB 1.127 32.745 31.823 -0.341 0.000 0.983 94 V HN 0.888 nan 8.190 nan 0.000 0.459 95 N N 3.468 121.944 118.700 -0.373 0.000 2.425 95 N HA 0.336 5.077 4.740 0.001 0.000 0.289 95 N C -0.426 174.918 175.510 -0.277 0.000 1.074 95 N CA -0.448 52.442 53.050 -0.265 0.000 0.905 95 N CB 1.754 40.195 38.487 -0.077 0.000 1.586 95 N HN 0.356 nan 8.380 nan 0.000 0.490 96 F N 0.138 120.139 119.950 0.084 0.000 2.797 96 F HA 0.170 4.698 4.527 0.001 0.000 0.302 96 F C 0.958 176.845 175.800 0.146 0.000 1.130 96 F CA -0.256 57.820 58.000 0.127 0.000 1.387 96 F CB 0.052 39.097 39.000 0.074 0.000 1.107 96 F HN 0.363 nan 8.300 nan 0.000 0.577 97 D N 1.114 121.650 120.400 0.228 0.000 2.280 97 D HA 0.158 4.799 4.640 0.001 0.000 0.243 97 D C 0.185 176.579 176.300 0.157 0.000 1.129 97 D CA -0.201 53.905 54.000 0.176 0.000 0.848 97 D CB 0.614 41.486 40.800 0.121 0.000 1.107 97 D HN 0.018 nan 8.370 nan 0.000 0.471 98 I N 4.065 124.725 120.570 0.150 0.000 2.752 98 I HA -0.092 4.079 4.170 0.001 0.000 0.289 98 I C 1.359 177.531 176.117 0.092 0.000 1.197 98 I CA 0.119 61.488 61.300 0.115 0.000 1.432 98 I CB 0.290 38.295 38.000 0.009 0.000 1.359 98 I HN 0.467 nan 8.210 nan 0.000 0.571 99 D N 3.909 124.376 120.400 0.111 0.000 2.433 99 D HA -0.003 4.638 4.640 0.001 0.000 0.255 99 D C 1.101 177.462 176.300 0.102 0.000 1.226 99 D CA -0.228 53.838 54.000 0.110 0.000 1.015 99 D CB 0.548 41.427 40.800 0.131 0.000 1.091 99 D HN 0.659 nan 8.370 nan 0.000 0.527 100 T N -3.360 111.266 114.554 0.120 0.000 3.098 100 T HA -0.123 4.228 4.350 0.001 0.000 0.266 100 T C 0.680 175.363 174.700 -0.029 0.000 1.145 100 T CA 0.896 63.032 62.100 0.060 0.000 1.092 100 T CB -0.536 68.374 68.868 0.071 0.000 0.908 100 T HN 0.466 nan 8.240 nan 0.000 0.526 101 H N -0.093 119.004 119.070 0.044 0.000 2.512 101 H HA 0.507 5.063 4.556 0.001 0.000 0.276 101 H C 1.579 176.955 175.328 0.080 0.000 1.126 101 H CA -0.193 55.889 56.048 0.057 0.000 1.060 101 H CB 0.321 30.111 29.762 0.046 0.000 1.646 101 H HN 0.442 nan 8.280 nan 0.000 0.571 102 G N -0.493 108.381 108.800 0.124 0.000 2.194 102 G HA2 -0.152 3.809 3.960 0.001 0.000 0.236 102 G HA3 -0.152 3.809 3.960 0.001 0.000 0.236 102 G C 0.895 175.894 174.900 0.164 0.000 0.987 102 G CA 0.135 45.302 45.100 0.111 0.000 0.635 102 G HN 0.966 nan 8.290 nan 0.000 0.520 103 G N -0.549 108.371 108.800 0.200 0.000 2.801 103 G HA2 -0.034 3.927 3.960 0.001 0.000 0.244 103 G HA3 -0.034 3.927 3.960 0.001 0.000 0.244 103 G C -0.058 175.040 174.900 0.330 0.000 1.385 103 G CA 0.042 45.300 45.100 0.263 0.000 0.894 103 G HN 1.363 nan 8.290 nan 0.000 0.562 104 I N 0.092 120.866 120.570 0.339 0.000 2.362 104 I HA 0.383 4.554 4.170 0.001 0.000 0.289 104 I C 0.030 176.302 176.117 0.258 0.000 0.994 104 I CA -0.566 60.909 61.300 0.291 0.000 1.158 104 I CB 1.490 39.624 38.000 0.224 0.000 1.315 104 I HN 0.470 nan 8.210 nan 0.000 0.451 105 F N 8.405 128.389 119.950 0.057 0.000 2.445 105 F HA 0.483 5.011 4.527 0.001 0.000 0.359 105 F C -0.547 175.038 175.800 -0.359 0.000 1.101 105 F CA -0.221 57.597 58.000 -0.303 0.000 1.177 105 F CB 0.723 39.623 39.000 -0.168 0.000 1.110 105 F HN 0.071 nan 8.300 nan 0.000 0.522 106 V N 6.826 125.914 119.914 -1.377 0.000 2.588 106 V HA 0.381 4.501 4.120 0.001 0.000 0.304 106 V C -0.696 174.514 176.094 -1.474 0.000 1.042 106 V CA -1.100 60.447 62.300 -1.256 0.000 0.877 106 V CB 1.751 32.907 31.823 -1.111 0.000 0.996 106 V HN 0.712 nan 8.190 nan 0.000 0.425 107 K N 5.250 125.077 120.400 -0.956 0.000 2.502 107 K HA 0.621 4.942 4.320 0.001 0.000 0.254 107 K C -1.363 175.050 176.600 -0.312 0.000 0.947 107 K CA -0.569 55.363 56.287 -0.592 0.000 0.834 107 K CB 1.365 33.662 32.500 -0.339 0.000 1.112 107 K HN 0.669 nan 8.250 nan 0.000 0.427 108 I N 5.308 125.768 120.570 -0.183 0.000 2.315 108 I HA 0.196 4.367 4.170 0.001 0.000 0.291 108 I C -0.642 175.454 176.117 -0.036 0.000 1.006 108 I CA -1.026 60.234 61.300 -0.067 0.000 1.265 108 I CB 1.172 39.197 38.000 0.042 0.000 1.387 108 I HN 0.423 nan 8.210 nan 0.000 0.475 109 L N 7.667 128.869 121.223 -0.034 0.000 2.294 109 L HA 0.654 4.994 4.340 0.001 0.000 0.283 109 L C 0.205 177.072 176.870 -0.005 0.000 1.015 109 L CA -0.296 54.535 54.840 -0.016 0.000 0.831 109 L CB 1.069 43.117 42.059 -0.019 0.000 1.217 109 L HN 0.658 nan 8.230 nan 0.000 0.420 110 A N 3.503 126.325 122.820 0.003 0.000 2.407 110 A HA 0.336 4.656 4.320 0.001 0.000 0.248 110 A C 0.072 177.659 177.584 0.004 0.000 1.082 110 A CA -0.298 51.743 52.037 0.007 0.000 0.785 110 A CB 0.023 19.029 19.000 0.009 0.000 1.020 110 A HN 0.778 nan 8.150 nan 0.000 0.489 111 D N 0.107 120.510 120.400 0.005 0.000 2.398 111 D HA 0.085 4.725 4.640 0.001 0.000 0.247 111 D C 1.233 177.536 176.300 0.005 0.000 1.227 111 D CA -0.100 53.902 54.000 0.004 0.000 0.980 111 D CB 0.523 41.326 40.800 0.005 0.000 1.106 111 D HN 0.614 nan 8.370 nan 0.000 0.493 112 E N -0.362 119.841 120.200 0.004 0.000 2.153 112 E HA -0.186 4.164 4.350 0.001 0.000 0.194 112 E C 0.865 177.467 176.600 0.005 0.000 0.988 112 E CA 0.860 57.263 56.400 0.004 0.000 0.811 112 E CB -0.348 29.355 29.700 0.004 0.000 0.746 112 E HN 0.547 nan 8.360 nan 0.000 0.466 113 N N 0.693 119.396 118.700 0.005 0.000 2.346 113 N HA 0.035 4.775 4.740 0.001 0.000 0.225 113 N C -0.275 175.238 175.510 0.006 0.000 1.144 113 N CA -0.073 52.980 53.050 0.005 0.000 0.837 113 N CB 0.369 38.859 38.487 0.005 0.000 1.069 113 N HN 0.025 nan 8.380 nan 0.000 0.487 114 E N 0.107 120.311 120.200 0.006 0.000 2.336 114 E HA 0.178 4.529 4.350 0.001 0.000 0.267 114 E C -1.618 174.987 176.600 0.007 0.000 0.906 114 E CA -0.882 55.523 56.400 0.007 0.000 0.781 114 E CB 1.750 31.455 29.700 0.008 0.000 1.261 114 E HN 0.090 nan 8.360 nan 0.000 0.436 115 D N 2.558 122.962 120.400 0.007 0.000 2.381 115 D HA 0.181 4.822 4.640 0.001 0.000 0.235 115 D C -0.016 176.289 176.300 0.009 0.000 1.068 115 D CA -0.532 53.472 54.000 0.007 0.000 0.832 115 D CB 0.815 41.618 40.800 0.006 0.000 1.101 115 D HN 0.317 nan 8.370 nan 0.000 0.515 119 I N 2.671 123.249 120.570 0.012 0.000 2.179 119 I HA -0.223 3.947 4.170 0.001 0.000 0.242 119 I C 2.352 178.480 176.117 0.018 0.000 1.088 119 I CA 1.537 62.848 61.300 0.019 0.000 1.357 119 I CB -0.894 37.121 38.000 0.026 0.000 1.051 119 I HN 0.202 nan 8.210 nan 0.000 0.409 120 I N 1.000 121.576 120.570 0.011 0.000 2.163 120 I HA -0.285 3.886 4.170 0.001 0.000 0.243 120 I C 2.402 178.513 176.117 -0.010 0.000 1.085 120 I CA 1.480 62.778 61.300 -0.003 0.000 1.347 120 I CB -0.971 37.020 38.000 -0.015 0.000 1.044 120 I HN 0.306 nan 8.210 nan 0.000 0.408 121 K N 0.316 120.712 120.400 -0.007 0.000 2.148 121 K HA -0.192 4.128 4.320 0.001 0.000 0.204 121 K C 1.861 178.459 176.600 -0.003 0.000 1.050 121 K CA 1.275 57.557 56.287 -0.008 0.000 0.942 121 K CB -0.172 32.325 32.500 -0.006 0.000 0.724 121 K HN 0.362 nan 8.250 nan 0.000 0.446 122 D N 0.965 121.367 120.400 0.004 0.000 2.224 122 D HA -0.083 4.558 4.640 0.001 0.000 0.205 122 D C 1.747 178.053 176.300 0.011 0.000 0.965 122 D CA 0.780 54.785 54.000 0.008 0.000 0.852 122 D CB 0.252 41.059 40.800 0.013 0.000 0.947 122 D HN 0.174 nan 8.370 nan 0.000 0.494 123 I N 0.564 121.142 120.570 0.013 0.000 2.400 123 I HA -0.066 4.105 4.170 0.001 0.000 0.248 123 I C 1.217 177.337 176.117 0.005 0.000 1.109 123 I CA 0.582 61.893 61.300 0.019 0.000 1.425 123 I CB 0.133 38.153 38.000 0.034 0.000 1.094 123 I HN -0.047 nan 8.210 nan 0.000 0.425 124 A N 1.227 124.041 122.820 -0.009 0.000 3.258 124 A HA 0.497 4.818 4.320 0.001 0.000 0.318 124 A C -2.423 175.151 177.584 -0.017 0.000 0.990 124 A CA -1.268 50.759 52.037 -0.017 0.000 0.885 124 A CB -0.456 18.521 19.000 -0.038 0.000 1.090 124 A HN -0.036 nan 8.150 nan 0.000 0.479 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.697 31.700 -0.005 0.000 0.726