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 3nfg_1_P DATA FIRST_RESID 25 DATA SEQUENCE YQPPSDYKQC KHLKSFPVSE LKGDNKELWL XKVPANIDIS QLKSLPLDTD DATA SEQUENCE ATVSTVELGS KNFNVLQNTS TQEGSDNTNL SLLIPSEKKK ETLKVATSKD DATA SEQUENCE NKSVYFDRVF TISETARIP 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 25 Y HA 0.000 nan 4.550 nan 0.000 0.201 25 Y C 0.000 175.894 175.900 -0.011 0.000 1.272 25 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 25 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 26 Q N 6.945 126.201 119.800 -0.908 0.000 2.292 26 Q HA 0.430 4.770 4.340 -0.000 0.000 0.270 26 Q C -2.660 172.753 176.000 -0.978 0.000 1.024 26 Q CA -1.920 53.469 55.803 -0.690 0.000 0.768 26 Q CB 2.566 31.114 28.738 -0.316 0.000 1.250 26 Q HN 0.506 nan 8.270 nan 0.000 0.447 27 P HA 0.293 nan 4.420 nan 0.000 0.274 27 P C -2.392 174.811 177.300 -0.161 0.000 1.256 27 P CA -1.215 61.713 63.100 -0.286 0.000 0.795 27 P CB -0.456 31.258 31.700 0.023 0.000 1.038 28 P HA -0.072 nan 4.420 nan 0.000 0.266 28 P C 1.281 178.636 177.300 0.091 0.000 1.186 28 P CA 0.342 63.434 63.100 -0.013 0.000 0.767 28 P CB -0.027 31.660 31.700 -0.022 0.000 0.820 29 S N 0.745 116.482 115.700 0.062 0.000 2.423 29 S HA -0.235 4.235 4.470 -0.000 0.000 0.238 29 S C 0.975 175.619 174.600 0.075 0.000 1.028 29 S CA 1.760 59.991 58.200 0.051 0.000 1.000 29 S CB -0.789 62.429 63.200 0.029 0.000 0.797 29 S HN 0.660 nan 8.310 nan 0.000 0.487 30 D N -1.042 119.438 120.400 0.135 0.000 2.501 30 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 30 D C -0.634 175.650 176.300 -0.026 0.000 1.198 30 D CA -0.519 53.510 54.000 0.048 0.000 0.830 30 D CB -0.609 40.190 40.800 -0.001 0.000 1.014 30 D HN 0.491 nan 8.370 nan 0.000 0.496 31 Y N 0.708 121.007 120.300 -0.001 0.000 2.352 31 Y HA 0.399 4.949 4.550 -0.000 0.000 0.339 31 Y C 0.447 176.350 175.900 0.005 0.000 0.992 31 Y CA -0.907 57.198 58.100 0.008 0.000 1.100 31 Y CB 2.179 40.652 38.460 0.021 0.000 1.192 31 Y HN -0.300 nan 8.280 nan 0.000 0.458 32 K N 2.942 123.401 120.400 0.099 0.000 2.324 32 K HA 0.263 4.583 4.320 -0.000 0.000 0.253 32 K C -0.850 175.789 176.600 0.065 0.000 0.932 32 K CA -0.823 55.499 56.287 0.059 0.000 0.799 32 K CB 1.503 34.010 32.500 0.010 0.000 1.154 32 K HN 0.720 nan 8.250 nan 0.000 0.425 33 Q N 2.326 122.155 119.800 0.049 0.000 2.361 33 Q HA 0.059 4.399 4.340 -0.000 0.000 0.276 33 Q C -1.055 174.934 176.000 -0.017 0.000 1.022 33 Q CA -0.145 55.677 55.803 0.031 0.000 0.898 33 Q CB 0.570 29.321 28.738 0.021 0.000 1.246 33 Q HN 0.633 nan 8.270 nan 0.000 0.410 34 C N 5.296 124.588 119.300 -0.015 0.000 2.322 34 C HA 0.212 4.672 4.460 -0.000 0.000 0.343 34 C C 1.004 175.939 174.990 -0.092 0.000 1.190 34 C CA -0.454 58.537 59.018 -0.045 0.000 1.704 34 C CB -0.610 27.128 27.740 -0.004 0.000 2.293 34 C HN 0.862 nan 8.230 nan 0.000 0.523 35 K N 0.762 121.023 120.400 -0.232 0.000 2.358 35 K HA 0.083 4.403 4.320 -0.000 0.000 0.197 35 K C 0.150 176.561 176.600 -0.315 0.000 1.025 35 K CA 0.363 56.466 56.287 -0.307 0.000 1.104 35 K CB 0.201 32.465 32.500 -0.394 0.000 0.855 35 K HN 0.701 nan 8.250 nan 0.000 0.531 36 H N 0.766 119.848 119.070 0.021 0.000 2.429 36 H HA 0.160 4.716 4.556 -0.000 0.000 0.237 36 H C -0.806 174.535 175.328 0.022 0.000 1.378 36 H CA -0.861 55.199 56.048 0.019 0.000 1.170 36 H CB -0.110 29.662 29.762 0.017 0.000 1.671 36 H HN -0.093 nan 8.280 nan 0.000 0.541 37 L N 2.429 123.712 121.223 0.101 0.000 2.477 37 L HA 0.018 4.358 4.340 -0.000 0.000 0.272 37 L C 0.781 177.698 176.870 0.079 0.000 1.157 37 L CA 0.180 55.062 54.840 0.071 0.000 0.889 37 L CB 0.249 42.334 42.059 0.045 0.000 1.158 37 L HN 0.066 nan 8.230 nan 0.000 0.473 38 K N 1.864 122.309 120.400 0.076 0.000 2.319 38 K HA 0.178 4.498 4.320 -0.000 0.000 0.265 38 K C 0.412 177.068 176.600 0.093 0.000 1.000 38 K CA -0.187 56.146 56.287 0.076 0.000 0.943 38 K CB 0.315 32.858 32.500 0.071 0.000 0.950 38 K HN 0.697 nan 8.250 nan 0.000 0.485 39 S N 0.925 116.678 115.700 0.088 0.000 2.576 39 S HA 0.350 4.820 4.470 -0.000 0.000 0.276 39 S C -0.310 174.392 174.600 0.170 0.000 1.339 39 S CA -0.624 57.637 58.200 0.102 0.000 1.039 39 S CB 0.219 63.452 63.200 0.055 0.000 0.902 39 S HN 0.480 nan 8.310 nan 0.000 0.516 40 F N 2.882 122.835 119.950 0.006 0.000 2.536 40 F HA 0.496 5.023 4.527 -0.000 0.000 0.322 40 F C -2.558 173.240 175.800 -0.004 0.000 1.144 40 F CA -2.311 55.692 58.000 0.004 0.000 0.924 40 F CB 1.931 40.936 39.000 0.010 0.000 1.181 40 F HN 0.450 nan 8.300 nan 0.000 0.438 41 P HA 0.114 nan 4.420 nan 0.000 0.260 41 P C 0.858 177.958 177.300 -0.333 0.000 1.651 41 P CA 0.060 62.954 63.100 -0.344 0.000 1.139 41 P CB 0.696 32.209 31.700 -0.310 0.000 1.756 42 V N 2.620 122.483 119.914 -0.086 0.000 2.282 42 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 42 V C 2.640 178.716 176.094 -0.030 0.000 1.057 42 V CA 2.742 65.058 62.300 0.028 0.000 1.032 42 V CB -1.626 30.235 31.823 0.064 0.000 0.645 42 V HN 0.525 nan 8.190 nan 0.000 0.447 43 S N 0.258 115.928 115.700 -0.050 0.000 2.387 43 S HA -0.299 4.171 4.470 -0.000 0.000 0.230 43 S C 1.770 176.333 174.600 -0.062 0.000 1.035 43 S CA 1.794 59.965 58.200 -0.048 0.000 1.014 43 S CB -0.691 62.481 63.200 -0.046 0.000 0.836 43 S HN 0.731 nan 8.310 nan 0.000 0.466 44 E N 0.923 121.062 120.200 -0.101 0.000 2.401 44 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 44 E C 1.757 178.311 176.600 -0.076 0.000 1.023 44 E CA 0.736 57.074 56.400 -0.104 0.000 0.859 44 E CB -0.365 29.240 29.700 -0.159 0.000 0.780 44 E HN 0.570 nan 8.360 nan 0.000 0.523 45 L N 0.287 121.477 121.223 -0.055 0.000 2.162 45 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 45 L C 2.450 179.312 176.870 -0.012 0.000 1.086 45 L CA 0.888 55.717 54.840 -0.019 0.000 0.778 45 L CB -0.086 41.979 42.059 0.011 0.000 0.928 45 L HN -0.062 nan 8.230 nan 0.000 0.446 46 K N 0.322 120.711 120.400 -0.018 0.000 2.155 46 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 46 K C 0.985 177.580 176.600 -0.008 0.000 1.052 46 K CA 0.440 56.719 56.287 -0.013 0.000 0.948 46 K CB -0.136 32.354 32.500 -0.016 0.000 0.728 46 K HN 0.278 nan 8.250 nan 0.000 0.448 47 G N 1.323 110.115 108.800 -0.013 0.000 2.380 47 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.242 47 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.242 47 G C 0.046 174.945 174.900 -0.001 0.000 1.298 47 G CA -0.437 44.657 45.100 -0.010 0.000 0.878 47 G HN 0.241 nan 8.290 nan 0.000 0.542 48 D N 2.074 122.477 120.400 0.005 0.000 2.190 48 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 48 D C 1.960 178.271 176.300 0.018 0.000 0.992 48 D CA 1.348 55.356 54.000 0.014 0.000 0.854 48 D CB 0.082 40.891 40.800 0.016 0.000 0.936 48 D HN 0.549 nan 8.370 nan 0.000 0.462 49 N N 0.186 118.890 118.700 0.006 0.000 2.309 49 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 49 N C 0.076 175.584 175.510 -0.004 0.000 1.018 49 N CA 0.847 53.898 53.050 0.002 0.000 0.876 49 N CB 0.297 38.777 38.487 -0.011 0.000 0.972 49 N HN 0.015 nan 8.380 nan 0.000 0.434 50 K N 0.898 121.292 120.400 -0.011 0.000 2.130 50 K HA 0.230 4.550 4.320 -0.000 0.000 0.268 50 K C -0.717 175.894 176.600 0.017 0.000 0.983 50 K CA -0.324 55.948 56.287 -0.026 0.000 0.893 50 K CB 1.633 34.100 32.500 -0.055 0.000 1.066 50 K HN 0.199 nan 8.250 nan 0.000 0.450 51 E N 1.873 122.081 120.200 0.013 0.000 2.183 51 E HA 0.223 4.573 4.350 -0.000 0.000 0.271 51 E C -1.096 175.580 176.600 0.126 0.000 0.919 51 E CA -0.948 55.532 56.400 0.132 0.000 0.781 51 E CB 1.758 31.625 29.700 0.279 0.000 1.140 51 E HN 0.190 nan 8.360 nan 0.000 0.402 52 L N 4.098 125.490 121.223 0.281 0.000 2.264 52 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 52 L C -1.570 175.737 176.870 0.729 0.000 1.044 52 L CA -0.195 54.860 54.840 0.359 0.000 0.807 52 L CB 0.217 42.397 42.059 0.202 0.000 1.192 52 L HN 0.437 nan 8.230 nan 0.000 0.425 53 W N 5.319 126.853 121.300 0.390 0.000 2.647 53 W HA 0.672 5.332 4.660 -0.000 0.000 0.353 53 W C -0.583 176.086 176.519 0.250 0.000 1.080 53 W CA -0.804 56.752 57.345 0.351 0.000 1.208 53 W CB 1.484 31.093 29.460 0.248 0.000 1.396 53 W HN 0.369 nan 8.180 nan 0.000 0.573 57 V N 4.241 124.146 119.914 -0.015 0.000 2.876 57 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 57 V C -2.181 173.898 176.094 -0.026 0.000 1.085 57 V CA -1.837 60.439 62.300 -0.040 0.000 0.945 57 V CB 2.051 33.832 31.823 -0.069 0.000 1.017 57 V HN 0.754 nan 8.190 nan 0.000 0.428 58 P HA 0.182 nan 4.420 nan 0.000 0.266 58 P C 0.475 177.777 177.300 0.003 0.000 1.195 58 P CA -0.030 63.086 63.100 0.027 0.000 0.768 58 P CB 0.709 32.475 31.700 0.109 0.000 0.838 59 A N 3.251 126.083 122.820 0.019 0.000 2.067 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 59 A C 1.637 179.230 177.584 0.015 0.000 1.158 59 A CA 1.549 53.594 52.037 0.013 0.000 0.661 59 A CB -1.095 17.915 19.000 0.017 0.000 0.801 59 A HN 0.710 nan 8.150 nan 0.000 0.452 60 N N 0.059 118.780 118.700 0.034 0.000 2.515 60 N HA 0.029 4.769 4.740 -0.000 0.000 0.185 60 N C 0.199 175.729 175.510 0.032 0.000 1.109 60 N CA 0.278 53.354 53.050 0.044 0.000 0.903 60 N CB -0.601 37.929 38.487 0.073 0.000 0.969 60 N HN 0.490 nan 8.380 nan 0.000 0.450 61 I N 0.890 121.454 120.570 -0.010 0.000 2.371 61 I HA 0.036 4.206 4.170 -0.000 0.000 0.290 61 I C -0.161 175.932 176.117 -0.040 0.000 1.028 61 I CA -0.581 60.685 61.300 -0.056 0.000 1.345 61 I CB 0.708 38.595 38.000 -0.189 0.000 1.407 61 I HN -0.075 nan 8.210 nan 0.000 0.501 62 D N 7.480 127.866 120.400 -0.024 0.000 2.468 62 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 62 D C 1.160 177.444 176.300 -0.026 0.000 1.155 62 D CA -0.278 53.712 54.000 -0.017 0.000 0.924 62 D CB 0.697 41.495 40.800 -0.004 0.000 1.029 62 D HN 0.284 nan 8.370 nan 0.000 0.515 63 I N 2.121 122.673 120.570 -0.031 0.000 2.335 63 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 63 I C 2.285 178.390 176.117 -0.019 0.000 1.129 63 I CA 0.914 62.195 61.300 -0.032 0.000 1.402 63 I CB -1.358 36.625 38.000 -0.028 0.000 1.069 63 I HN 0.400 nan 8.210 nan 0.000 0.424 64 S N 0.666 116.359 115.700 -0.012 0.000 2.419 64 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 64 S C 1.715 176.311 174.600 -0.008 0.000 1.019 64 S CA 0.855 59.051 58.200 -0.007 0.000 0.982 64 S CB -0.341 62.857 63.200 -0.003 0.000 0.789 64 S HN 0.444 nan 8.310 nan 0.000 0.490 65 Q N 0.686 120.481 119.800 -0.008 0.000 2.432 65 Q HA 0.356 4.696 4.340 -0.000 0.000 0.205 65 Q C 0.408 176.403 176.000 -0.009 0.000 0.945 65 Q CA 0.191 55.990 55.803 -0.006 0.000 0.924 65 Q CB -0.296 28.440 28.738 -0.002 0.000 1.016 65 Q HN 0.592 nan 8.270 nan 0.000 0.503 66 L N 0.758 121.972 121.223 -0.015 0.000 2.350 66 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 66 L C 1.297 178.157 176.870 -0.017 0.000 1.099 66 L CA -0.019 54.809 54.840 -0.019 0.000 0.808 66 L CB 0.786 42.827 42.059 -0.031 0.000 1.149 66 L HN -0.111 nan 8.230 nan 0.000 0.442 67 K N 0.529 120.920 120.400 -0.015 0.000 2.335 67 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 67 K C 0.145 176.734 176.600 -0.019 0.000 1.058 67 K CA 0.193 56.471 56.287 -0.015 0.000 0.988 67 K CB 0.710 33.203 32.500 -0.011 0.000 0.880 67 K HN 0.705 nan 8.250 nan 0.000 0.513 68 S N -0.132 115.557 115.700 -0.019 0.000 2.556 68 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 68 S C -1.039 173.546 174.600 -0.024 0.000 1.135 68 S CA -1.026 57.162 58.200 -0.020 0.000 0.858 68 S CB 1.353 64.545 63.200 -0.013 0.000 1.114 68 S HN 0.028 nan 8.310 nan 0.000 0.468 69 L N 2.191 123.398 121.223 -0.027 0.000 2.301 69 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 69 L C -2.239 174.616 176.870 -0.025 0.000 1.022 69 L CA -1.852 52.966 54.840 -0.036 0.000 0.854 69 L CB 1.539 43.572 42.059 -0.043 0.000 1.226 69 L HN 0.587 nan 8.230 nan 0.000 0.429 70 P HA 0.147 nan 4.420 nan 0.000 0.237 70 P C -0.156 177.143 177.300 -0.002 0.000 1.723 70 P CA -0.109 62.991 63.100 0.000 0.000 0.882 70 P CB -0.229 31.477 31.700 0.011 0.000 1.810 71 L N 0.545 121.747 121.223 -0.035 0.000 2.453 71 L HA 0.114 4.454 4.340 -0.000 0.000 0.272 71 L C 0.874 177.752 176.870 0.014 0.000 1.182 71 L CA -0.052 54.745 54.840 -0.071 0.000 0.858 71 L CB 0.164 42.036 42.059 -0.311 0.000 1.120 71 L HN 0.027 nan 8.230 nan 0.000 0.474 72 D N 1.426 121.866 120.400 0.067 0.000 2.347 72 D HA 0.044 4.684 4.640 -0.000 0.000 0.235 72 D C 1.133 177.532 176.300 0.166 0.000 1.149 72 D CA -0.362 53.697 54.000 0.098 0.000 0.850 72 D CB 1.310 42.157 40.800 0.079 0.000 1.061 72 D HN 0.601 nan 8.370 nan 0.000 0.487 73 T N 0.357 115.021 114.554 0.184 0.000 3.160 73 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 73 T C 0.670 175.457 174.700 0.145 0.000 1.147 73 T CA 0.498 62.748 62.100 0.251 0.000 1.064 73 T CB 0.112 69.174 68.868 0.322 0.000 0.949 73 T HN 0.215 nan 8.240 nan 0.000 0.526 74 D N 1.510 121.970 120.400 0.100 0.000 2.324 74 D HA 0.318 4.958 4.640 -0.000 0.000 0.212 74 D C 1.113 177.431 176.300 0.030 0.000 0.984 74 D CA 0.341 54.374 54.000 0.056 0.000 0.885 74 D CB -0.133 40.697 40.800 0.051 0.000 0.996 74 D HN 0.600 nan 8.370 nan 0.000 0.505 75 A N 0.590 123.436 122.820 0.044 0.000 2.425 75 A HA 0.303 4.623 4.320 -0.000 0.000 0.249 75 A C 1.277 178.859 177.584 -0.004 0.000 1.084 75 A CA 0.055 52.108 52.037 0.026 0.000 0.781 75 A CB 0.613 19.639 19.000 0.044 0.000 1.019 75 A HN 0.009 nan 8.150 nan 0.000 0.490 76 T N 0.828 115.366 114.554 -0.026 0.000 2.939 76 T HA 0.118 4.468 4.350 -0.000 0.000 0.254 76 T C 0.414 175.091 174.700 -0.037 0.000 1.041 76 T CA 1.079 63.143 62.100 -0.061 0.000 1.142 76 T CB 0.028 68.862 68.868 -0.057 0.000 0.874 76 T HN 0.362 nan 8.240 nan 0.000 0.452 77 V N 2.151 122.061 119.914 -0.007 0.000 2.531 77 V HA 0.685 4.805 4.120 -0.000 0.000 0.301 77 V C -0.349 175.762 176.094 0.029 0.000 1.034 77 V CA -0.603 61.703 62.300 0.010 0.000 0.865 77 V CB 1.850 33.675 31.823 0.003 0.000 0.995 77 V HN 0.541 nan 8.190 nan 0.000 0.424 78 S N 3.062 118.790 115.700 0.047 0.000 2.880 78 S HA 0.866 5.336 4.470 -0.000 0.000 0.308 78 S C -0.482 174.154 174.600 0.059 0.000 1.195 78 S CA -0.241 57.991 58.200 0.053 0.000 0.866 78 S CB 2.357 65.597 63.200 0.066 0.000 1.254 78 S HN 0.931 nan 8.310 nan 0.000 0.571 79 T N -1.915 112.675 114.554 0.061 0.000 2.906 79 T HA 0.805 5.155 4.350 -0.000 0.000 0.295 79 T C -1.239 173.509 174.700 0.079 0.000 1.061 79 T CA -0.758 61.385 62.100 0.071 0.000 1.000 79 T CB 1.396 70.295 68.868 0.052 0.000 1.103 79 T HN 1.188 nan 8.240 nan 0.000 0.486 80 V N 0.860 120.841 119.914 0.111 0.000 2.888 80 V HA 0.606 4.726 4.120 -0.000 0.000 0.309 80 V C -1.054 175.128 176.094 0.148 0.000 1.114 80 V CA -0.843 61.517 62.300 0.100 0.000 0.940 80 V CB 2.040 33.900 31.823 0.062 0.000 1.021 80 V HN 1.137 nan 8.190 nan 0.000 0.426 81 E N 4.669 124.932 120.200 0.104 0.000 2.200 81 E HA 0.676 5.026 4.350 -0.000 0.000 0.283 81 E C -1.600 175.065 176.600 0.109 0.000 1.015 81 E CA -0.250 56.220 56.400 0.117 0.000 0.819 81 E CB 1.109 30.851 29.700 0.070 0.000 1.081 81 E HN 0.569 nan 8.360 nan 0.000 0.397 82 L N 4.610 125.935 121.223 0.169 0.000 2.470 82 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 82 L C 0.844 177.799 176.870 0.142 0.000 0.964 82 L CA -0.254 54.642 54.840 0.092 0.000 0.839 82 L CB 1.925 43.945 42.059 -0.065 0.000 1.276 82 L HN 0.865 nan 8.230 nan 0.000 0.403 83 G N 2.216 111.062 108.800 0.076 0.000 2.815 83 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.326 83 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.326 83 G C 0.629 175.571 174.900 0.070 0.000 1.191 83 G CA 0.704 45.846 45.100 0.070 0.000 0.965 83 G HN 0.690 nan 8.290 nan 0.000 0.564 84 S N 0.732 116.481 115.700 0.082 0.000 2.949 84 S HA 0.467 4.937 4.470 -0.000 0.000 0.246 84 S C -0.110 174.523 174.600 0.054 0.000 0.899 84 S CA 0.291 58.525 58.200 0.058 0.000 1.091 84 S CB -0.168 63.053 63.200 0.036 0.000 1.199 84 S HN 0.639 nan 8.310 nan 0.000 0.507 85 K N 1.010 121.472 120.400 0.103 0.000 2.395 85 K HA 0.462 4.782 4.320 -0.000 0.000 0.247 85 K C -0.928 175.644 176.600 -0.047 0.000 0.973 85 K CA -1.026 55.267 56.287 0.009 0.000 0.828 85 K CB 0.961 33.471 32.500 0.017 0.000 1.272 85 K HN 0.024 nan 8.250 nan 0.000 0.439 86 N N 1.871 120.393 118.700 -0.296 0.000 2.439 86 N HA 0.306 5.046 4.740 -0.000 0.000 0.249 86 N C -1.448 173.759 175.510 -0.505 0.000 1.003 86 N CA 0.021 52.923 53.050 -0.245 0.000 0.942 86 N CB 0.384 38.773 38.487 -0.163 0.000 1.115 86 N HN 0.318 nan 8.380 nan 0.000 0.505 87 F N 1.143 121.097 119.950 0.007 0.000 2.507 87 F HA 0.356 4.883 4.527 -0.000 0.000 0.325 87 F C 0.666 176.473 175.800 0.012 0.000 1.116 87 F CA -1.074 56.931 58.000 0.009 0.000 0.930 87 F CB 1.247 40.252 39.000 0.009 0.000 1.146 87 F HN 0.174 nan 8.300 nan 0.000 0.447 88 N N 1.628 120.426 118.700 0.164 0.000 2.530 88 N HA 0.447 5.187 4.740 -0.000 0.000 0.277 88 N C -0.921 174.665 175.510 0.126 0.000 1.168 88 N CA -0.181 52.934 53.050 0.108 0.000 0.979 88 N CB 1.853 40.378 38.487 0.064 0.000 1.141 88 N HN 0.242 nan 8.380 nan 0.000 0.459 89 V N 2.241 122.214 119.914 0.100 0.000 2.540 89 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 89 V C -0.490 175.654 176.094 0.084 0.000 1.035 89 V CA -0.857 61.508 62.300 0.108 0.000 0.873 89 V CB 1.742 33.639 31.823 0.124 0.000 0.992 89 V HN 0.440 nan 8.190 nan 0.000 0.428 90 L N 3.968 125.232 121.223 0.070 0.000 2.372 90 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 90 L C -0.166 176.653 176.870 -0.086 0.000 0.988 90 L CA 0.073 54.912 54.840 -0.002 0.000 0.833 90 L CB 1.798 43.848 42.059 -0.016 0.000 1.236 90 L HN 0.742 nan 8.230 nan 0.000 0.410 91 Q N 3.079 122.757 119.800 -0.204 0.000 2.534 91 Q HA 0.107 4.447 4.340 -0.000 0.000 0.223 91 Q C 0.282 176.065 176.000 -0.362 0.000 1.239 91 Q CA -0.016 55.466 55.803 -0.534 0.000 0.936 91 Q CB 0.379 28.750 28.738 -0.612 0.000 1.457 91 Q HN 0.866 nan 8.270 nan 0.000 0.547 92 N N 0.107 118.626 118.700 -0.301 0.000 2.091 92 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 92 N C 1.441 176.836 175.510 -0.192 0.000 1.021 92 N CA 2.325 55.257 53.050 -0.197 0.000 0.862 92 N CB -0.024 38.367 38.487 -0.159 0.000 1.018 92 N HN 0.582 nan 8.380 nan 0.000 0.429 93 T N -3.406 110.995 114.554 -0.254 0.000 3.077 93 T HA 0.035 4.385 4.350 -0.000 0.000 0.269 93 T C 1.463 176.064 174.700 -0.164 0.000 1.146 93 T CA 0.770 62.754 62.100 -0.194 0.000 1.091 93 T CB -0.144 68.607 68.868 -0.196 0.000 0.892 93 T HN -0.023 nan 8.240 nan 0.000 0.533 94 S N 1.078 116.669 115.700 -0.182 0.000 2.556 94 S HA 0.187 4.657 4.470 -0.000 0.000 0.216 94 S C 0.998 175.541 174.600 -0.095 0.000 0.970 94 S CA 0.004 58.125 58.200 -0.133 0.000 0.912 94 S CB 0.227 63.339 63.200 -0.146 0.000 0.790 94 S HN 0.873 nan 8.310 nan 0.000 0.504 95 T N -1.098 113.400 114.554 -0.093 0.000 2.950 95 T HA 0.437 4.787 4.350 -0.000 0.000 0.288 95 T C 0.678 175.343 174.700 -0.059 0.000 1.035 95 T CA -0.523 61.536 62.100 -0.068 0.000 1.028 95 T CB 1.488 70.317 68.868 -0.065 0.000 1.109 95 T HN -0.202 nan 8.240 nan 0.000 0.514 96 Q N 0.035 119.807 119.800 -0.047 0.000 2.297 96 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 96 Q C 1.814 177.788 176.000 -0.043 0.000 0.962 96 Q CA 1.427 57.205 55.803 -0.042 0.000 0.879 96 Q CB -0.164 28.554 28.738 -0.033 0.000 0.947 96 Q HN 0.837 nan 8.270 nan 0.000 0.462 97 E N -1.722 118.451 120.200 -0.044 0.000 2.112 97 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 97 E C 1.426 177.997 176.600 -0.048 0.000 0.979 97 E CA 1.255 57.631 56.400 -0.041 0.000 0.814 97 E CB -0.261 29.417 29.700 -0.038 0.000 0.762 97 E HN 0.341 nan 8.360 nan 0.000 0.460 98 G N 0.203 108.967 108.800 -0.060 0.000 3.233 98 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.234 98 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.234 98 G C 1.266 176.123 174.900 -0.072 0.000 1.137 98 G CA 0.389 45.447 45.100 -0.070 0.000 0.763 98 G HN 0.297 nan 8.290 nan 0.000 0.549 99 S N -0.612 115.049 115.700 -0.065 0.000 2.414 99 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 99 S C 0.693 175.254 174.600 -0.064 0.000 1.022 99 S CA 0.370 58.533 58.200 -0.062 0.000 0.958 99 S CB 0.194 63.360 63.200 -0.056 0.000 0.797 99 S HN 0.170 nan 8.310 nan 0.000 0.493 100 D N 1.628 121.987 120.400 -0.069 0.000 2.329 100 D HA 0.318 4.958 4.640 -0.000 0.000 0.232 100 D C -0.784 175.469 176.300 -0.079 0.000 1.088 100 D CA -0.289 53.655 54.000 -0.094 0.000 0.835 100 D CB 0.565 41.313 40.800 -0.086 0.000 1.078 100 D HN 0.153 nan 8.370 nan 0.000 0.495 101 N N 2.120 120.763 118.700 -0.095 0.000 2.365 101 N HA -0.025 4.715 4.740 -0.000 0.000 0.257 101 N C 1.031 176.522 175.510 -0.032 0.000 1.287 101 N CA 0.067 53.111 53.050 -0.010 0.000 0.882 101 N CB 1.015 39.564 38.487 0.104 0.000 1.250 101 N HN 0.443 nan 8.380 nan 0.000 0.507 102 T N -1.536 112.890 114.554 -0.212 0.000 3.155 102 T HA -0.085 4.265 4.350 -0.000 0.000 0.264 102 T C 1.357 176.077 174.700 0.034 0.000 1.160 102 T CA 0.586 62.526 62.100 -0.267 0.000 1.075 102 T CB -0.204 68.417 68.868 -0.412 0.000 0.921 102 T HN 0.213 nan 8.240 nan 0.000 0.533 103 N N 1.303 120.026 118.700 0.039 0.000 2.424 103 N HA 0.032 4.772 4.740 -0.000 0.000 0.178 103 N C 0.352 175.922 175.510 0.101 0.000 1.060 103 N CA 0.030 53.115 53.050 0.059 0.000 0.901 103 N CB -0.140 38.365 38.487 0.030 0.000 0.979 103 N HN 0.428 nan 8.380 nan 0.000 0.451 104 L N 2.150 123.468 121.223 0.158 0.000 2.257 104 L HA 0.323 4.663 4.340 -0.000 0.000 0.290 104 L C -0.271 176.727 176.870 0.214 0.000 1.044 104 L CA -0.647 54.317 54.840 0.207 0.000 0.810 104 L CB 1.372 43.619 42.059 0.313 0.000 1.193 104 L HN 0.035 nan 8.230 nan 0.000 0.425 105 S N 3.559 119.338 115.700 0.131 0.000 2.454 105 S HA 0.574 5.044 4.470 -0.000 0.000 0.306 105 S C -0.644 173.969 174.600 0.022 0.000 1.100 105 S CA -0.822 57.409 58.200 0.051 0.000 1.087 105 S CB 2.250 65.462 63.200 0.020 0.000 1.019 105 S HN 0.430 nan 8.310 nan 0.000 0.480 106 L N 4.110 125.296 121.223 -0.062 0.000 2.278 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 106 L C -1.053 175.757 176.870 -0.100 0.000 1.072 106 L CA -0.407 54.381 54.840 -0.088 0.000 0.819 106 L CB 0.131 42.068 42.059 -0.203 0.000 1.176 106 L HN 0.709 nan 8.230 nan 0.000 0.435 107 L N 7.048 128.220 121.223 -0.086 0.000 2.282 107 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 107 L C -0.192 176.610 176.870 -0.112 0.000 1.033 107 L CA -0.650 54.142 54.840 -0.079 0.000 0.807 107 L CB 1.142 43.170 42.059 -0.052 0.000 1.209 107 L HN 0.607 nan 8.230 nan 0.000 0.423 108 I N 0.948 121.466 120.570 -0.088 0.000 2.603 108 I HA 0.641 4.811 4.170 -0.000 0.000 0.300 108 I C -2.540 173.569 176.117 -0.013 0.000 1.017 108 I CA -2.624 58.632 61.300 -0.073 0.000 1.098 108 I CB 1.945 39.935 38.000 -0.016 0.000 1.279 108 I HN 0.282 nan 8.210 nan 0.000 0.437 109 P HA 0.121 nan 4.420 nan 0.000 0.276 109 P C -0.325 176.999 177.300 0.039 0.000 1.235 109 P CA -0.118 62.998 63.100 0.027 0.000 0.772 109 P CB 1.083 32.807 31.700 0.040 0.000 0.871 110 S N 1.656 117.371 115.700 0.025 0.000 2.562 110 S HA 0.075 4.545 4.470 -0.000 0.000 0.281 110 S C 1.107 175.724 174.600 0.029 0.000 1.333 110 S CA -0.399 57.815 58.200 0.024 0.000 1.052 110 S CB 0.572 63.780 63.200 0.013 0.000 0.884 110 S HN 0.450 nan 8.310 nan 0.000 0.506 111 E N 1.721 121.937 120.200 0.027 0.000 2.333 111 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 111 E C 1.588 178.200 176.600 0.020 0.000 1.007 111 E CA 0.859 57.274 56.400 0.025 0.000 0.845 111 E CB 0.013 29.724 29.700 0.019 0.000 0.766 111 E HN 0.684 nan 8.360 nan 0.000 0.507 112 K N 0.811 121.222 120.400 0.017 0.000 1.975 112 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 112 K C 0.680 177.292 176.600 0.020 0.000 1.041 112 K CA 1.095 57.391 56.287 0.015 0.000 0.942 112 K CB 0.027 32.534 32.500 0.011 0.000 0.729 112 K HN -0.035 nan 8.250 nan 0.000 0.439 113 K N 1.287 121.700 120.400 0.021 0.000 2.572 113 K HA 0.303 4.623 4.320 -0.000 0.000 0.244 113 K C -1.142 175.475 176.600 0.029 0.000 0.965 113 K CA -0.450 55.852 56.287 0.025 0.000 0.943 113 K CB 1.609 34.121 32.500 0.020 0.000 1.154 113 K HN -0.201 nan 8.250 nan 0.000 0.447 114 K N 2.031 122.455 120.400 0.040 0.000 3.000 114 K HA -0.019 4.301 4.320 -0.000 0.000 0.265 114 K C 0.182 176.808 176.600 0.043 0.000 1.260 114 K CA 0.200 56.514 56.287 0.046 0.000 1.209 114 K CB 0.031 32.567 32.500 0.059 0.000 1.484 114 K HN 0.701 nan 8.250 nan 0.000 0.283 115 E N -0.289 119.925 120.200 0.024 0.000 2.576 115 E HA -0.007 4.343 4.350 -0.000 0.000 0.214 115 E C -0.401 176.199 176.600 -0.000 0.000 0.859 115 E CA 0.113 56.516 56.400 0.006 0.000 1.399 115 E CB 0.888 30.593 29.700 0.008 0.000 1.374 115 E HN 0.351 nan 8.360 nan 0.000 0.718 116 T N -1.031 113.525 114.554 0.004 0.000 2.893 116 T HA 0.685 5.035 4.350 -0.000 0.000 0.291 116 T C -0.496 174.201 174.700 -0.004 0.000 1.028 116 T CA -0.847 61.251 62.100 -0.003 0.000 0.995 116 T CB 1.885 70.751 68.868 -0.004 0.000 1.051 116 T HN -0.038 nan 8.240 nan 0.000 0.470 117 L N 1.312 122.527 121.223 -0.014 0.000 2.333 117 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 117 L C 0.159 177.015 176.870 -0.023 0.000 1.010 117 L CA -0.863 53.966 54.840 -0.018 0.000 0.818 117 L CB 2.001 44.045 42.059 -0.026 0.000 1.306 117 L HN 0.653 nan 8.230 nan 0.000 0.430 118 K N 0.328 120.714 120.400 -0.024 0.000 2.482 118 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 118 K C -1.426 175.152 176.600 -0.037 0.000 0.969 118 K CA -0.994 55.277 56.287 -0.027 0.000 0.842 118 K CB 2.682 35.170 32.500 -0.019 0.000 1.359 118 K HN 0.168 nan 8.250 nan 0.000 0.441 119 V N 2.007 121.896 119.914 -0.042 0.000 2.572 119 V HA 0.097 4.217 4.120 -0.000 0.000 0.291 119 V C 0.283 176.339 176.094 -0.063 0.000 1.039 119 V CA -0.366 61.900 62.300 -0.057 0.000 1.055 119 V CB 0.866 32.654 31.823 -0.058 0.000 0.969 119 V HN 0.858 nan 8.190 nan 0.000 0.482 120 A N 4.953 127.726 122.820 -0.079 0.000 2.454 120 A HA 0.574 4.894 4.320 -0.000 0.000 0.260 120 A C 0.608 178.128 177.584 -0.106 0.000 1.106 120 A CA 0.123 52.117 52.037 -0.072 0.000 0.780 120 A CB -0.119 18.839 19.000 -0.070 0.000 1.044 120 A HN 1.031 nan 8.150 nan 0.000 0.498 121 T N 0.055 114.560 114.554 -0.081 0.000 2.901 121 T HA 0.758 5.108 4.350 -0.000 0.000 0.293 121 T C 0.223 174.879 174.700 -0.073 0.000 1.084 121 T CA -0.071 61.971 62.100 -0.096 0.000 1.008 121 T CB 1.422 70.243 68.868 -0.077 0.000 1.170 121 T HN 1.092 nan 8.240 nan 0.000 0.509 122 S N 0.487 116.140 115.700 -0.078 0.000 2.677 122 S HA 0.380 4.850 4.470 -0.000 0.000 0.290 122 S C 1.249 175.826 174.600 -0.037 0.000 1.124 122 S CA -0.812 57.356 58.200 -0.053 0.000 1.017 122 S CB 0.791 63.958 63.200 -0.055 0.000 1.215 122 S HN 0.996 nan 8.310 nan 0.000 0.524 123 K N 0.051 120.436 120.400 -0.025 0.000 2.288 123 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 123 K C 0.426 177.016 176.600 -0.016 0.000 1.048 123 K CA 1.284 57.560 56.287 -0.018 0.000 0.956 123 K CB -0.438 32.055 32.500 -0.012 0.000 0.746 123 K HN 0.499 nan 8.250 nan 0.000 0.461 124 D N 1.309 121.698 120.400 -0.019 0.000 2.355 124 D HA -0.042 4.598 4.640 -0.000 0.000 0.218 124 D C -0.033 176.255 176.300 -0.020 0.000 1.004 124 D CA 0.214 54.205 54.000 -0.014 0.000 0.880 124 D CB -0.038 40.757 40.800 -0.008 0.000 0.911 124 D HN 0.223 nan 8.370 nan 0.000 0.528 125 N N 0.783 119.464 118.700 -0.032 0.000 2.732 125 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 125 N C -0.578 174.903 175.510 -0.048 0.000 1.097 125 N CA 1.007 54.035 53.050 -0.037 0.000 0.812 125 N CB -0.500 37.972 38.487 -0.024 0.000 1.148 125 N HN 0.304 nan 8.380 nan 0.000 0.572 126 K N 1.097 121.461 120.400 -0.061 0.000 2.206 126 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 126 K C 0.514 176.992 176.600 -0.203 0.000 0.967 126 K CA -0.396 55.845 56.287 -0.077 0.000 0.844 126 K CB 1.472 33.965 32.500 -0.012 0.000 1.099 126 K HN 0.233 nan 8.250 nan 0.000 0.441 127 S N 0.749 116.290 115.700 -0.266 0.000 2.643 127 S HA -0.038 4.432 4.470 -0.000 0.000 0.310 127 S C 0.617 174.720 174.600 -0.828 0.000 1.253 127 S CA -0.670 57.268 58.200 -0.436 0.000 1.047 127 S CB -0.062 62.950 63.200 -0.313 0.000 0.767 127 S HN 0.287 nan 8.310 nan 0.000 0.498 128 V N 4.524 124.116 119.914 -0.538 0.000 2.673 128 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 128 V C -0.355 175.393 176.094 -0.578 0.000 1.046 128 V CA 0.319 62.342 62.300 -0.461 0.000 1.126 128 V CB -0.778 30.889 31.823 -0.261 0.000 0.934 128 V HN 0.803 nan 8.190 nan 0.000 0.487 129 Y N 3.218 123.424 120.300 -0.155 0.000 2.536 129 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 129 Y C -0.131 175.661 175.900 -0.179 0.000 1.000 129 Y CA -1.727 56.277 58.100 -0.160 0.000 1.051 129 Y CB 1.080 39.522 38.460 -0.029 0.000 1.259 129 Y HN 0.455 nan 8.280 nan 0.000 0.468 130 F N 2.200 122.296 119.950 0.242 0.000 2.495 130 F HA 0.093 4.620 4.527 -0.000 0.000 0.365 130 F C 1.304 177.197 175.800 0.155 0.000 1.090 130 F CA 0.181 58.291 58.000 0.184 0.000 1.235 130 F CB 0.516 39.601 39.000 0.141 0.000 1.119 130 F HN 0.574 nan 8.300 nan 0.000 0.562 131 D N 2.076 122.687 120.400 0.351 0.000 2.137 131 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 131 D C 0.690 177.086 176.300 0.159 0.000 0.970 131 D CA 1.239 55.389 54.000 0.250 0.000 0.837 131 D CB 0.253 41.230 40.800 0.295 0.000 0.981 131 D HN 0.452 nan 8.370 nan 0.000 0.475 132 R N -0.299 120.288 120.500 0.146 0.000 2.744 132 R HA 0.568 4.908 4.340 -0.000 0.000 0.279 132 R C -1.333 174.857 176.300 -0.182 0.000 0.977 132 R CA -0.592 55.381 56.100 -0.212 0.000 0.906 132 R CB 3.156 33.060 30.300 -0.659 0.000 1.197 132 R HN -0.246 nan 8.270 nan 0.000 0.463 133 V N 3.492 123.202 119.914 -0.341 0.000 2.525 133 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 133 V C -1.151 174.718 176.094 -0.374 0.000 1.034 133 V CA -0.706 61.441 62.300 -0.255 0.000 0.863 133 V CB 1.453 33.158 31.823 -0.197 0.000 0.999 133 V HN 0.559 nan 8.190 nan 0.000 0.423 134 F N 1.669 121.485 119.950 -0.223 0.000 2.508 134 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 134 F C 0.515 176.246 175.800 -0.116 0.000 1.090 134 F CA -0.446 57.444 58.000 -0.184 0.000 0.945 134 F CB 2.616 41.487 39.000 -0.214 0.000 1.156 134 F HN 0.338 nan 8.300 nan 0.000 0.463 135 T N 4.326 118.942 114.554 0.104 0.000 2.840 135 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 135 T C -0.503 174.242 174.700 0.074 0.000 0.991 135 T CA -0.439 61.694 62.100 0.056 0.000 0.964 135 T CB 0.960 69.837 68.868 0.014 0.000 0.954 135 T HN 0.287 nan 8.240 nan 0.000 0.438 136 I N 3.580 124.183 120.570 0.054 0.000 2.339 136 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 136 I C 0.373 176.553 176.117 0.105 0.000 0.994 136 I CA -0.523 60.812 61.300 0.059 0.000 1.191 136 I CB 1.350 39.324 38.000 -0.043 0.000 1.343 136 I HN 0.676 nan 8.210 nan 0.000 0.458 137 S N 4.218 120.029 115.700 0.184 0.000 2.568 137 S HA 0.541 5.011 4.470 -0.000 0.000 0.293 137 S C -0.652 174.115 174.600 0.279 0.000 1.089 137 S CA -1.008 57.310 58.200 0.198 0.000 0.945 137 S CB 1.921 65.182 63.200 0.101 0.000 1.077 137 S HN 0.545 nan 8.310 nan 0.000 0.485 138 E N 1.517 121.835 120.200 0.197 0.000 2.390 138 E HA 0.320 4.670 4.350 -0.000 0.000 0.261 138 E C 0.255 176.817 176.600 -0.064 0.000 1.076 138 E CA -0.310 56.076 56.400 -0.024 0.000 0.905 138 E CB 0.601 30.282 29.700 -0.032 0.000 0.984 138 E HN 0.793 nan 8.360 nan 0.000 0.427 139 T N -1.305 113.156 114.554 -0.155 0.000 2.904 139 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 139 T C 0.245 174.903 174.700 -0.071 0.000 1.018 139 T CA -1.018 61.025 62.100 -0.095 0.000 1.075 139 T CB 1.201 70.001 68.868 -0.113 0.000 0.986 139 T HN 0.499 nan 8.240 nan 0.000 0.523 140 A N 2.919 125.713 122.820 -0.044 0.000 2.520 140 A HA 0.490 4.810 4.320 -0.000 0.000 0.245 140 A C 0.789 178.350 177.584 -0.038 0.000 1.072 140 A CA -0.556 51.461 52.037 -0.032 0.000 0.761 140 A CB -0.224 18.763 19.000 -0.022 0.000 1.004 140 A HN 1.003 nan 8.150 nan 0.000 0.499 141 R N 1.602 122.082 120.500 -0.033 0.000 2.836 141 R HA 0.683 5.023 4.340 -0.000 0.000 0.269 141 R C -1.414 174.874 176.300 -0.021 0.000 1.010 141 R CA -0.974 55.107 56.100 -0.031 0.000 0.930 141 R CB 1.167 31.444 30.300 -0.039 0.000 1.218 141 R HN 0.355 nan 8.270 nan 0.000 0.473 142 I N 2.835 123.394 120.570 -0.018 0.000 2.479 142 I HA 0.287 4.457 4.170 -0.000 0.000 0.279 142 I C -1.730 174.380 176.117 -0.012 0.000 1.102 142 I CA -1.839 59.453 61.300 -0.013 0.000 1.196 142 I CB -0.122 37.872 38.000 -0.011 0.000 1.427 142 I HN 0.633 nan 8.210 nan 0.000 0.503 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 143 P CB 0.000 31.697 31.700 -0.006 0.000 0.726