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 3huh_1_C DATA FIRST_RESID 20 DATA SEQUENCE IIDRIDHLVL TVSDISTTIR FYEEVLGFSA VTFKQNRKAL IFGAQKINLH DATA SEQUENCE QXXXXXEPKA SRPTPGSADL CFITSTPIND VVSEILQAGI SIVEGPVERT DATA SEQUENCE GATGEIMSIY IRDPDGNLIE ISQY 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.110 176.117 -0.012 0.000 1.063 20 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 20 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 21 I N 4.842 125.405 120.570 -0.013 0.000 2.331 21 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 21 I C 1.146 177.254 176.117 -0.015 0.000 0.998 21 I CA 0.140 61.430 61.300 -0.017 0.000 1.267 21 I CB 1.381 39.370 38.000 -0.018 0.000 1.386 21 I HN 0.619 nan 8.210 nan 0.000 0.476 22 D N 5.604 125.994 120.400 -0.016 0.000 2.259 22 D HA 0.082 4.722 4.640 -0.000 0.000 0.216 22 D C 0.551 176.843 176.300 -0.013 0.000 0.961 22 D CA 0.780 54.772 54.000 -0.014 0.000 0.878 22 D CB 0.767 41.559 40.800 -0.014 0.000 1.009 22 D HN 0.687 nan 8.370 nan 0.000 0.490 23 R N -1.259 119.230 120.500 -0.018 0.000 2.780 23 R HA 0.330 4.670 4.340 -0.000 0.000 0.280 23 R C -1.348 174.934 176.300 -0.030 0.000 1.016 23 R CA -0.827 55.264 56.100 -0.015 0.000 0.854 23 R CB 0.164 30.458 30.300 -0.010 0.000 1.293 23 R HN -0.106 nan 8.270 nan 0.000 0.483 24 I N 1.269 121.825 120.570 -0.023 0.000 2.395 24 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 24 I C 0.404 176.488 176.117 -0.055 0.000 1.023 24 I CA 0.133 61.406 61.300 -0.046 0.000 1.350 24 I CB 1.430 39.422 38.000 -0.013 0.000 1.409 24 I HN 0.806 nan 8.210 nan 0.000 0.507 25 D N 3.271 123.603 120.400 -0.114 0.000 2.369 25 D HA 0.023 4.663 4.640 -0.000 0.000 0.231 25 D C -0.026 176.271 176.300 -0.005 0.000 0.967 25 D CA 0.913 54.870 54.000 -0.070 0.000 0.905 25 D CB 0.431 41.202 40.800 -0.048 0.000 1.044 25 D HN 0.739 nan 8.370 nan 0.000 0.487 26 H N -2.423 116.625 119.070 -0.037 0.000 2.902 26 H HA 0.554 5.111 4.556 0.000 0.000 0.297 26 H C -1.505 173.824 175.328 0.002 0.000 1.406 26 H CA -1.213 54.821 56.048 -0.023 0.000 1.134 26 H CB 0.570 30.302 29.762 -0.050 0.000 1.833 26 H HN -0.009 nan 8.280 nan 0.000 0.527 27 L N -1.675 119.669 121.223 0.201 0.000 2.568 27 L HA 0.834 5.174 4.340 -0.000 0.000 0.257 27 L C -1.662 175.277 176.870 0.115 0.000 1.024 27 L CA -1.221 53.686 54.840 0.113 0.000 0.854 27 L CB 1.641 43.741 42.059 0.068 0.000 1.460 27 L HN 0.558 nan 8.230 nan 0.000 0.409 28 V N 1.962 121.889 119.914 0.022 0.000 2.417 28 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 28 V C -0.189 175.873 176.094 -0.054 0.000 1.024 28 V CA -0.387 61.865 62.300 -0.080 0.000 0.861 28 V CB 1.470 33.113 31.823 -0.300 0.000 0.985 28 V HN 0.628 nan 8.190 nan 0.000 0.436 29 L N 3.943 125.159 121.223 -0.011 0.000 2.296 29 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 29 L C 0.181 177.081 176.870 0.049 0.000 1.023 29 L CA -0.196 54.666 54.840 0.037 0.000 0.812 29 L CB 1.992 44.099 42.059 0.079 0.000 1.223 29 L HN 0.591 nan 8.230 nan 0.000 0.421 30 T N 3.487 118.073 114.554 0.053 0.000 2.733 30 T HA 0.445 4.795 4.350 -0.000 0.000 0.294 30 T C -0.050 174.703 174.700 0.087 0.000 0.956 30 T CA -0.410 61.743 62.100 0.088 0.000 0.987 30 T CB 1.101 70.012 68.868 0.071 0.000 0.920 30 T HN 0.393 nan 8.240 nan 0.000 0.470 31 V N 1.018 120.993 119.914 0.102 0.000 3.046 31 V HA 0.698 4.818 4.120 -0.000 0.000 0.316 31 V C 1.285 177.422 176.094 0.072 0.000 1.104 31 V CA -0.730 61.623 62.300 0.088 0.000 1.006 31 V CB 1.706 33.595 31.823 0.110 0.000 1.058 31 V HN 0.666 nan 8.190 nan 0.000 0.440 32 S N 0.376 116.109 115.700 0.055 0.000 2.371 32 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 32 S C 0.510 175.137 174.600 0.046 0.000 1.029 32 S CA 1.660 59.885 58.200 0.042 0.000 0.978 32 S CB -0.429 62.788 63.200 0.028 0.000 0.833 32 S HN 1.063 nan 8.310 nan 0.000 0.466 33 D N -0.459 119.974 120.400 0.054 0.000 2.616 33 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 33 D C 0.905 177.251 176.300 0.077 0.000 1.354 33 D CA -0.520 53.514 54.000 0.056 0.000 0.970 33 D CB 0.540 41.366 40.800 0.044 0.000 1.369 33 D HN -0.032 nan 8.370 nan 0.000 0.585 34 I N 1.687 122.305 120.570 0.080 0.000 2.118 34 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 34 I C 2.001 178.179 176.117 0.102 0.000 1.070 34 I CA 1.216 62.574 61.300 0.097 0.000 1.327 34 I CB -1.206 36.844 38.000 0.083 0.000 1.034 34 I HN 0.399 nan 8.210 nan 0.000 0.405 35 S N 0.471 116.218 115.700 0.079 0.000 2.359 35 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 35 S C 2.021 176.675 174.600 0.090 0.000 1.035 35 S CA 2.041 60.286 58.200 0.075 0.000 1.018 35 S CB -0.554 62.678 63.200 0.053 0.000 0.876 35 S HN 0.513 nan 8.310 nan 0.000 0.448 36 T N 1.890 116.494 114.554 0.083 0.000 2.746 36 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 36 T C 2.060 176.840 174.700 0.134 0.000 1.039 36 T CA 1.723 63.874 62.100 0.085 0.000 1.142 36 T CB -0.676 68.225 68.868 0.055 0.000 0.866 36 T HN 0.429 nan 8.240 nan 0.000 0.444 37 T N 2.087 116.740 114.554 0.165 0.000 2.737 37 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 37 T C 1.993 176.920 174.700 0.379 0.000 1.038 37 T CA 0.843 63.112 62.100 0.283 0.000 1.144 37 T CB -0.388 68.647 68.868 0.278 0.000 0.866 37 T HN 0.313 nan 8.240 nan 0.000 0.434 38 I N 0.853 121.578 120.570 0.259 0.000 2.208 38 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 38 I C 2.740 178.972 176.117 0.192 0.000 1.097 38 I CA 1.425 62.864 61.300 0.232 0.000 1.363 38 I CB -0.364 37.724 38.000 0.147 0.000 1.051 38 I HN 0.181 nan 8.210 nan 0.000 0.413 39 R N 0.110 120.698 120.500 0.147 0.000 2.083 39 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 39 R C 2.327 178.671 176.300 0.073 0.000 1.137 39 R CA 1.965 58.122 56.100 0.094 0.000 0.951 39 R CB -0.681 29.668 30.300 0.082 0.000 0.851 39 R HN 0.266 nan 8.270 nan 0.000 0.434 40 F N 0.462 120.386 119.950 -0.043 0.000 2.075 40 F HA -0.230 4.297 4.527 -0.000 0.000 0.297 40 F C 1.789 177.423 175.800 -0.277 0.000 1.113 40 F CA 1.431 59.322 58.000 -0.182 0.000 1.218 40 F CB -0.447 38.389 39.000 -0.273 0.000 0.984 40 F HN -0.065 nan 8.300 nan 0.000 0.472 41 Y N 0.707 120.932 120.300 -0.124 0.000 2.293 41 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 41 Y C 2.452 178.128 175.900 -0.374 0.000 1.137 41 Y CA 1.679 59.549 58.100 -0.383 0.000 1.202 41 Y CB -0.505 37.910 38.460 -0.075 0.000 0.990 41 Y HN 0.200 nan 8.280 nan 0.000 0.537 42 E N -0.027 120.160 120.200 -0.021 0.000 2.046 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 42 E C 1.892 178.420 176.600 -0.120 0.000 0.982 42 E CA 1.156 57.547 56.400 -0.015 0.000 0.800 42 E CB -0.090 29.633 29.700 0.040 0.000 0.756 42 E HN 0.590 nan 8.360 nan 0.000 0.449 43 E N 0.305 120.405 120.200 -0.167 0.000 2.072 43 E HA -0.103 4.246 4.350 -0.000 0.000 0.190 43 E C 2.154 178.585 176.600 -0.282 0.000 0.982 43 E CA 0.873 57.164 56.400 -0.181 0.000 0.803 43 E CB 0.331 29.950 29.700 -0.135 0.000 0.755 43 E HN 0.043 nan 8.360 nan 0.000 0.453 44 V N 0.933 120.549 119.914 -0.497 0.000 2.374 44 V HA -0.118 4.002 4.120 -0.000 0.000 0.241 44 V C 1.944 177.711 176.094 -0.546 0.000 1.034 44 V CA 0.889 62.839 62.300 -0.584 0.000 1.037 44 V CB -0.119 31.099 31.823 -1.008 0.000 0.682 44 V HN 0.262 nan 8.190 nan 0.000 0.463 45 L N 0.526 121.311 121.223 -0.731 0.000 2.509 45 L HA 0.278 4.618 4.340 -0.000 0.000 0.222 45 L C 1.866 178.446 176.870 -0.482 0.000 1.123 45 L CA 1.552 55.929 54.840 -0.771 0.000 0.856 45 L CB -1.198 39.968 42.059 -1.488 0.000 0.985 45 L HN 0.675 nan 8.230 nan 0.000 0.456 46 G N -0.378 108.247 108.800 -0.292 0.000 2.143 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 46 G C 0.279 175.285 174.900 0.177 0.000 0.991 46 G CA -0.142 44.928 45.100 -0.049 0.000 0.689 46 G HN 0.124 nan 8.290 nan 0.000 0.522 47 F N 1.516 121.443 119.950 -0.038 0.000 2.435 47 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 47 F C 1.280 177.103 175.800 0.038 0.000 1.220 47 F CA -1.029 56.989 58.000 0.029 0.000 1.241 47 F CB 1.036 40.066 39.000 0.050 0.000 1.234 47 F HN 0.383 nan 8.300 nan 0.000 0.569 48 S N 0.200 116.045 115.700 0.241 0.000 2.552 48 S HA 0.800 5.270 4.470 -0.000 0.000 0.314 48 S C -0.670 173.986 174.600 0.093 0.000 1.099 48 S CA -0.932 57.342 58.200 0.123 0.000 1.070 48 S CB 1.341 64.580 63.200 0.065 0.000 0.998 48 S HN 0.816 nan 8.310 nan 0.000 0.474 49 A N 2.829 125.695 122.820 0.076 0.000 2.388 49 A HA 0.686 5.006 4.320 -0.000 0.000 0.257 49 A C 0.336 177.898 177.584 -0.036 0.000 1.095 49 A CA -0.473 51.591 52.037 0.045 0.000 0.791 49 A CB -0.001 19.032 19.000 0.056 0.000 1.029 49 A HN 1.852 nan 8.150 nan 0.000 0.489 50 V N -0.087 119.767 119.914 -0.101 0.000 2.789 50 V HA 0.837 4.957 4.120 -0.000 0.000 0.311 50 V C -0.272 175.582 176.094 -0.399 0.000 1.073 50 V CA -0.493 61.636 62.300 -0.284 0.000 0.921 50 V CB 1.608 33.181 31.823 -0.417 0.000 1.009 50 V HN 0.753 nan 8.190 nan 0.000 0.426 51 T N 4.862 119.154 114.554 -0.436 0.000 2.779 51 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 51 T C -0.728 173.693 174.700 -0.465 0.000 0.987 51 T CA 0.102 62.007 62.100 -0.325 0.000 0.966 51 T CB 0.851 69.632 68.868 -0.144 0.000 0.933 51 T HN 0.522 nan 8.240 nan 0.000 0.442 52 F N 1.010 120.955 119.950 -0.010 0.000 2.535 52 F HA 0.563 5.090 4.527 -0.000 0.000 0.367 52 F C 0.964 176.755 175.800 -0.014 0.000 1.096 52 F CA -1.441 56.549 58.000 -0.016 0.000 1.088 52 F CB 0.784 39.770 39.000 -0.023 0.000 1.387 52 F HN 0.314 nan 8.300 nan 0.000 0.494 53 K N 0.344 120.875 120.400 0.218 0.000 2.397 53 K HA -0.020 4.300 4.320 -0.000 0.000 0.265 53 K C -0.042 176.607 176.600 0.081 0.000 0.982 53 K CA 0.377 56.726 56.287 0.103 0.000 0.931 53 K CB 0.214 32.758 32.500 0.074 0.000 0.943 53 K HN 0.592 nan 8.250 nan 0.000 0.501 54 Q N 1.136 120.962 119.800 0.044 0.000 2.374 54 Q HA -0.383 3.957 4.340 -0.000 0.000 0.218 54 Q C -0.198 175.818 176.000 0.027 0.000 0.691 54 Q CA 1.393 57.212 55.803 0.026 0.000 1.340 54 Q CB -2.563 26.184 28.738 0.015 0.000 1.498 54 Q HN 1.125 nan 8.270 nan 0.000 0.739 55 N N -0.235 118.489 118.700 0.039 0.000 2.776 55 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 55 N C -0.639 174.899 175.510 0.047 0.000 1.112 55 N CA 0.878 53.946 53.050 0.031 0.000 0.733 55 N CB -0.192 38.305 38.487 0.016 0.000 1.097 55 N HN 0.411 nan 8.380 nan 0.000 0.558 56 R N 0.802 121.354 120.500 0.086 0.000 2.594 56 R HA 0.241 4.581 4.340 -0.000 0.000 0.272 56 R C -0.022 176.379 176.300 0.169 0.000 1.074 56 R CA 0.156 56.326 56.100 0.116 0.000 1.105 56 R CB 0.631 31.013 30.300 0.136 0.000 1.008 56 R HN 0.055 nan 8.270 nan 0.000 0.472 57 K N 1.050 121.542 120.400 0.154 0.000 2.259 57 K HA 0.733 5.053 4.320 -0.000 0.000 0.249 57 K C -0.899 175.822 176.600 0.200 0.000 0.942 57 K CA -0.799 55.571 56.287 0.139 0.000 0.816 57 K CB 2.432 34.986 32.500 0.091 0.000 1.155 57 K HN 0.690 nan 8.250 nan 0.000 0.428 58 A N 2.044 124.973 122.820 0.181 0.000 2.587 58 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 58 A C -1.532 176.129 177.584 0.127 0.000 1.087 58 A CA -0.757 51.397 52.037 0.195 0.000 0.692 58 A CB 1.170 20.377 19.000 0.345 0.000 1.291 58 A HN 0.528 nan 8.150 nan 0.000 0.407 59 L N 1.750 123.045 121.223 0.120 0.000 2.305 59 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 59 L C -0.734 176.167 176.870 0.051 0.000 1.013 59 L CA -0.243 54.674 54.840 0.129 0.000 0.819 59 L CB 1.437 43.618 42.059 0.204 0.000 1.227 59 L HN 0.582 nan 8.230 nan 0.000 0.417 60 I N 3.746 124.320 120.570 0.006 0.000 2.525 60 I HA 0.553 4.723 4.170 -0.000 0.000 0.301 60 I C -0.789 175.235 176.117 -0.155 0.000 0.992 60 I CA -0.662 60.560 61.300 -0.130 0.000 1.162 60 I CB 1.600 39.551 38.000 -0.082 0.000 1.332 60 I HN 0.448 nan 8.210 nan 0.000 0.458 61 F N 2.484 122.208 119.950 -0.377 0.000 2.688 61 F HA 0.723 5.250 4.527 -0.000 0.000 0.308 61 F C 0.264 175.944 175.800 -0.201 0.000 1.117 61 F CA -0.432 57.338 58.000 -0.383 0.000 0.976 61 F CB 0.332 38.792 39.000 -0.900 0.000 1.291 61 F HN 0.734 nan 8.300 nan 0.000 0.439 62 G N 1.396 110.187 108.800 -0.014 0.000 2.652 62 G HA2 0.013 3.973 3.960 -0.000 0.000 0.318 62 G HA3 0.013 3.973 3.960 -0.000 0.000 0.318 62 G C 0.498 175.299 174.900 -0.167 0.000 1.295 62 G CA 1.063 46.139 45.100 -0.040 0.000 0.999 62 G HN 2.140 nan 8.290 nan 0.000 0.548 63 A N -0.277 122.437 122.820 -0.177 0.000 2.713 63 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 63 A C 0.646 178.081 177.584 -0.248 0.000 1.255 63 A CA 0.942 52.877 52.037 -0.168 0.000 0.955 63 A CB 0.159 19.108 19.000 -0.085 0.000 1.149 63 A HN 0.622 nan 8.150 nan 0.000 0.538 64 Q N -0.100 119.397 119.800 -0.505 0.000 2.683 64 Q HA 0.674 5.014 4.340 -0.000 0.000 0.302 64 Q C -0.949 174.594 176.000 -0.762 0.000 1.042 64 Q CA -1.021 54.447 55.803 -0.558 0.000 0.773 64 Q CB 2.139 30.544 28.738 -0.555 0.000 1.508 64 Q HN 0.481 nan 8.270 nan 0.000 0.459 65 K N -0.694 119.440 120.400 -0.444 0.000 2.597 65 K HA 0.572 4.892 4.320 -0.000 0.000 0.282 65 K C -1.680 174.949 176.600 0.048 0.000 0.975 65 K CA -0.718 55.423 56.287 -0.244 0.000 0.867 65 K CB 1.168 33.599 32.500 -0.116 0.000 1.465 65 K HN 0.502 nan 8.250 nan 0.000 0.417 66 I N 2.427 123.071 120.570 0.124 0.000 2.382 66 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 66 I C -0.776 175.402 176.117 0.103 0.000 1.007 66 I CA -1.100 60.292 61.300 0.153 0.000 1.142 66 I CB 1.576 39.674 38.000 0.163 0.000 1.289 66 I HN 0.517 nan 8.210 nan 0.000 0.453 67 N N 7.250 125.999 118.700 0.082 0.000 2.530 67 N HA 0.456 5.196 4.740 -0.000 0.000 0.273 67 N C -0.721 174.864 175.510 0.124 0.000 1.173 67 N CA -0.141 52.963 53.050 0.091 0.000 0.967 67 N CB 1.587 40.096 38.487 0.037 0.000 1.109 67 N HN 0.426 nan 8.380 nan 0.000 0.453 68 L N 2.318 123.662 121.223 0.201 0.000 2.322 68 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 68 L C -0.571 176.530 176.870 0.384 0.000 1.014 68 L CA -0.710 54.262 54.840 0.220 0.000 0.815 68 L CB 1.014 43.172 42.059 0.164 0.000 1.247 68 L HN 0.377 nan 8.230 nan 0.000 0.421 69 H N 1.814 120.920 119.070 0.060 0.000 2.589 69 H HA 0.372 4.928 4.556 0.000 0.000 0.335 69 H C -0.581 174.777 175.328 0.050 0.000 1.019 69 H CA -0.453 55.625 56.048 0.050 0.000 1.213 69 H CB 1.813 31.601 29.762 0.043 0.000 1.472 69 H HN 0.522 nan 8.280 nan 0.000 0.508 77 P HA 0.604 nan 4.420 nan 0.000 0.278 77 P C -0.788 176.551 177.300 0.065 0.000 1.258 77 P CA -0.509 62.620 63.100 0.047 0.000 0.811 77 P CB 1.450 33.169 31.700 0.032 0.000 1.063 78 K N -1.188 119.243 120.400 0.051 0.000 2.367 78 K HA 0.728 5.048 4.320 -0.000 0.000 0.272 78 K C -0.754 175.859 176.600 0.022 0.000 1.046 78 K CA -1.170 55.143 56.287 0.045 0.000 0.895 78 K CB 0.843 33.394 32.500 0.084 0.000 1.512 78 K HN 0.424 nan 8.250 nan 0.000 0.433 79 A N 0.586 123.411 122.820 0.008 0.000 2.466 79 A HA 0.094 4.414 4.320 -0.000 0.000 0.238 79 A C 1.250 178.842 177.584 0.014 0.000 1.074 79 A CA 0.425 52.465 52.037 0.005 0.000 0.774 79 A CB 0.498 19.498 19.000 -0.001 0.000 1.015 79 A HN 0.789 nan 8.150 nan 0.000 0.498 80 S N 0.967 116.673 115.700 0.010 0.000 2.399 80 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 80 S C 0.945 175.553 174.600 0.014 0.000 1.022 80 S CA 1.503 59.710 58.200 0.011 0.000 0.983 80 S CB -0.246 62.959 63.200 0.008 0.000 0.803 80 S HN 0.650 nan 8.310 nan 0.000 0.480 81 R N 1.353 121.861 120.500 0.013 0.000 2.639 81 R HA 0.344 4.684 4.340 -0.000 0.000 0.273 81 R C -3.074 173.236 176.300 0.017 0.000 1.732 81 R CA -1.503 54.605 56.100 0.015 0.000 1.586 81 R CB 1.368 31.675 30.300 0.011 0.000 1.263 81 R HN 0.230 nan 8.270 nan 0.000 0.615 82 P HA 0.019 nan 4.420 nan 0.000 0.262 82 P C -0.787 176.530 177.300 0.029 0.000 1.199 82 P CA 0.408 63.525 63.100 0.029 0.000 0.763 82 P CB 0.939 32.666 31.700 0.046 0.000 0.790 83 T N 4.949 119.519 114.554 0.027 0.000 3.031 83 T HA 0.351 4.701 4.350 -0.000 0.000 0.305 83 T C -2.725 171.993 174.700 0.030 0.000 0.985 83 T CA -1.454 60.662 62.100 0.025 0.000 1.008 83 T CB 1.328 70.207 68.868 0.018 0.000 1.005 83 T HN 0.078 nan 8.240 nan 0.000 0.444 84 P HA 0.347 nan 4.420 nan 0.000 0.268 84 P C 1.049 178.364 177.300 0.026 0.000 1.204 84 P CA 0.793 63.915 63.100 0.036 0.000 0.768 84 P CB 0.463 32.183 31.700 0.034 0.000 0.842 85 G N 2.198 111.016 108.800 0.030 0.000 2.143 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 85 G C 0.817 175.730 174.900 0.021 0.000 0.981 85 G CA 0.500 45.612 45.100 0.020 0.000 0.665 85 G HN 0.621 nan 8.290 nan 0.000 0.528 86 S N -1.176 114.539 115.700 0.026 0.000 2.556 86 S HA 0.709 5.179 4.470 -0.000 0.000 0.216 86 S C 1.107 175.722 174.600 0.026 0.000 0.970 86 S CA 1.060 59.273 58.200 0.021 0.000 0.912 86 S CB 0.659 63.870 63.200 0.018 0.000 0.790 86 S HN 1.810 nan 8.310 nan 0.000 0.504 87 A N 1.330 124.174 122.820 0.040 0.000 2.304 87 A HA 0.637 4.957 4.320 -0.000 0.000 0.301 87 A C -0.490 177.123 177.584 0.047 0.000 1.132 87 A CA -0.493 51.571 52.037 0.046 0.000 0.819 87 A CB 0.671 19.714 19.000 0.072 0.000 1.094 87 A HN 0.293 nan 8.150 nan 0.000 0.492 88 D N 2.117 122.536 120.400 0.032 0.000 2.336 88 D HA 0.483 5.123 4.640 -0.000 0.000 0.248 88 D C -1.303 174.992 176.300 -0.008 0.000 1.326 88 D CA -0.010 54.010 54.000 0.032 0.000 0.973 88 D CB 0.411 41.228 40.800 0.027 0.000 1.255 88 D HN 0.429 nan 8.370 nan 0.000 0.558 89 L N 1.587 122.782 121.223 -0.046 0.000 2.354 89 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 89 L C -0.248 176.415 176.870 -0.344 0.000 1.005 89 L CA -1.118 53.589 54.840 -0.222 0.000 0.819 89 L CB 2.404 44.262 42.059 -0.334 0.000 1.311 89 L HN 0.343 nan 8.230 nan 0.000 0.423 90 C N 2.291 121.334 119.300 -0.429 0.000 2.369 90 C HA 0.738 5.198 4.460 -0.000 0.000 0.322 90 C C -0.733 173.997 174.990 -0.434 0.000 1.258 90 C CA -0.539 58.268 59.018 -0.351 0.000 1.487 90 C CB 0.036 27.675 27.740 -0.168 0.000 2.165 90 C HN 0.567 nan 8.230 nan 0.000 0.483 91 F N 6.253 126.211 119.950 0.013 0.000 2.469 91 F HA 0.639 5.166 4.527 0.000 0.000 0.332 91 F C 0.357 176.173 175.800 0.027 0.000 1.103 91 F CA -1.080 56.938 58.000 0.030 0.000 0.979 91 F CB 1.047 40.053 39.000 0.009 0.000 1.137 91 F HN 0.284 nan 8.300 nan 0.000 0.463 92 I N 1.744 122.474 120.570 0.267 0.000 2.385 92 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 92 I C 0.291 176.513 176.117 0.176 0.000 0.988 92 I CA -0.141 61.276 61.300 0.194 0.000 1.265 92 I CB 1.419 39.565 38.000 0.243 0.000 1.388 92 I HN 0.525 nan 8.210 nan 0.000 0.480 93 T N 2.860 117.487 114.554 0.123 0.000 2.887 93 T HA 0.360 4.710 4.350 -0.000 0.000 0.288 93 T C 0.828 175.580 174.700 0.087 0.000 1.021 93 T CA -0.420 61.736 62.100 0.093 0.000 1.000 93 T CB 1.133 70.032 68.868 0.052 0.000 1.034 93 T HN 0.675 nan 8.240 nan 0.000 0.467 94 S N 1.702 117.446 115.700 0.075 0.000 2.535 94 S HA 0.162 4.632 4.470 -0.000 0.000 0.214 94 S C 0.814 175.441 174.600 0.045 0.000 0.980 94 S CA -0.324 57.915 58.200 0.066 0.000 0.907 94 S CB -0.177 63.058 63.200 0.060 0.000 0.790 94 S HN 0.708 nan 8.310 nan 0.000 0.510 95 T N 4.969 119.544 114.554 0.035 0.000 2.901 95 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 95 T C -2.702 172.008 174.700 0.016 0.000 1.012 95 T CA -0.899 61.213 62.100 0.020 0.000 1.135 95 T CB 0.552 69.425 68.868 0.009 0.000 0.936 95 T HN 0.081 nan 8.240 nan 0.000 0.539 96 P HA 0.033 nan 4.420 nan 0.000 0.260 96 P C 0.887 178.188 177.300 0.002 0.000 1.185 96 P CA -0.122 62.983 63.100 0.009 0.000 0.763 96 P CB 0.259 31.963 31.700 0.007 0.000 0.776 97 I N 4.451 125.020 120.570 -0.001 0.000 2.248 97 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 97 I C 1.495 177.605 176.117 -0.012 0.000 1.107 97 I CA 1.855 63.148 61.300 -0.011 0.000 1.373 97 I CB -0.405 37.584 38.000 -0.020 0.000 1.055 97 I HN 0.295 nan 8.210 nan 0.000 0.418 98 N N 0.640 119.336 118.700 -0.007 0.000 2.244 98 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 98 N C 1.427 176.932 175.510 -0.008 0.000 1.016 98 N CA 1.296 54.343 53.050 -0.006 0.000 0.866 98 N CB -0.422 38.063 38.487 -0.003 0.000 0.980 98 N HN 0.433 nan 8.380 nan 0.000 0.430 99 D N 0.046 120.442 120.400 -0.008 0.000 2.183 99 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 99 D C 1.985 178.275 176.300 -0.017 0.000 0.969 99 D CA 0.395 54.389 54.000 -0.010 0.000 0.842 99 D CB -0.034 40.761 40.800 -0.008 0.000 0.957 99 D HN 0.020 nan 8.370 nan 0.000 0.484 100 V N 0.865 120.767 119.914 -0.019 0.000 2.307 100 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 100 V C 2.712 178.789 176.094 -0.028 0.000 1.045 100 V CA 0.965 63.247 62.300 -0.029 0.000 1.024 100 V CB -0.480 31.325 31.823 -0.029 0.000 0.651 100 V HN 0.044 nan 8.190 nan 0.000 0.449 101 V N -0.260 119.642 119.914 -0.020 0.000 2.324 101 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 101 V C 2.682 178.768 176.094 -0.014 0.000 1.060 101 V CA 2.532 64.824 62.300 -0.014 0.000 1.042 101 V CB -0.760 31.059 31.823 -0.007 0.000 0.650 101 V HN 0.616 nan 8.190 nan 0.000 0.450 102 S N 0.027 115.719 115.700 -0.014 0.000 2.368 102 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 102 S C 2.045 176.632 174.600 -0.021 0.000 1.029 102 S CA 1.834 60.026 58.200 -0.014 0.000 0.988 102 S CB -0.272 62.921 63.200 -0.012 0.000 0.838 102 S HN 0.894 nan 8.310 nan 0.000 0.462 103 E N 0.443 120.626 120.200 -0.029 0.000 2.150 103 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 103 E C 2.007 178.579 176.600 -0.047 0.000 0.985 103 E CA 1.171 57.547 56.400 -0.040 0.000 0.814 103 E CB -0.459 29.211 29.700 -0.050 0.000 0.752 103 E HN 0.584 nan 8.360 nan 0.000 0.466 104 I N 0.999 121.543 120.570 -0.043 0.000 2.202 104 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 104 I C 2.495 178.598 176.117 -0.022 0.000 1.091 104 I CA 1.029 62.305 61.300 -0.040 0.000 1.368 104 I CB -0.187 37.797 38.000 -0.026 0.000 1.058 104 I HN 0.180 nan 8.210 nan 0.000 0.410 105 L N -0.029 121.185 121.223 -0.014 0.000 2.046 105 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 105 L C 2.539 179.402 176.870 -0.011 0.000 1.077 105 L CA 1.427 56.262 54.840 -0.008 0.000 0.747 105 L CB -0.595 41.461 42.059 -0.005 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.432 106 Q N -0.392 119.398 119.800 -0.017 0.000 2.364 106 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 106 Q C 1.940 177.927 176.000 -0.021 0.000 0.977 106 Q CA 1.156 56.949 55.803 -0.018 0.000 0.885 106 Q CB -0.098 28.628 28.738 -0.021 0.000 0.941 106 Q HN 0.534 nan 8.270 nan 0.000 0.464 107 A N -0.265 122.539 122.820 -0.027 0.000 2.275 107 A HA 0.355 4.675 4.320 -0.000 0.000 0.212 107 A C 1.414 178.990 177.584 -0.013 0.000 1.201 107 A CA 0.588 52.606 52.037 -0.031 0.000 0.843 107 A CB -0.082 18.884 19.000 -0.057 0.000 0.873 107 A HN 0.401 nan 8.150 nan 0.000 0.492 108 G N -0.609 108.187 108.800 -0.006 0.000 2.148 108 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 108 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 108 G C 0.080 174.988 174.900 0.013 0.000 0.981 108 G CA 0.387 45.489 45.100 0.003 0.000 0.670 108 G HN 0.491 nan 8.290 nan 0.000 0.528 109 I N 1.688 122.269 120.570 0.018 0.000 2.365 109 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 109 I C 0.755 176.889 176.117 0.029 0.000 1.004 109 I CA -0.461 60.863 61.300 0.039 0.000 1.311 109 I CB 1.532 39.570 38.000 0.064 0.000 1.401 109 I HN 0.063 nan 8.210 nan 0.000 0.491 110 S N 6.504 122.220 115.700 0.027 0.000 2.548 110 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 110 S C -0.024 174.597 174.600 0.034 0.000 1.315 110 S CA -0.458 57.755 58.200 0.022 0.000 1.050 110 S CB 0.629 63.836 63.200 0.012 0.000 0.918 110 S HN 0.328 nan 8.310 nan 0.000 0.497 111 I N 3.397 123.987 120.570 0.033 0.000 2.312 111 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 111 I C 1.068 177.216 176.117 0.052 0.000 1.031 111 I CA -0.344 60.986 61.300 0.051 0.000 1.293 111 I CB 1.230 39.257 38.000 0.045 0.000 1.403 111 I HN 0.460 nan 8.210 nan 0.000 0.484 112 V N 4.847 124.805 119.914 0.073 0.000 2.427 112 V HA -0.084 4.035 4.120 -0.000 0.000 0.248 112 V C 0.781 176.893 176.094 0.031 0.000 1.051 112 V CA 1.489 63.815 62.300 0.042 0.000 1.048 112 V CB -0.522 31.325 31.823 0.040 0.000 0.666 112 V HN 0.861 nan 8.190 nan 0.000 0.456 113 E N -2.522 117.740 120.200 0.104 0.000 2.396 113 E HA 0.476 4.826 4.350 -0.000 0.000 0.280 113 E C -0.506 176.222 176.600 0.214 0.000 1.065 113 E CA 0.146 56.608 56.400 0.103 0.000 0.831 113 E CB 1.790 31.483 29.700 -0.013 0.000 1.272 113 E HN 0.385 nan 8.360 nan 0.000 0.443 114 G N 1.946 110.833 108.800 0.144 0.000 2.603 114 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 114 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 114 G C -2.738 172.197 174.900 0.058 0.000 1.286 114 G CA -0.513 44.658 45.100 0.118 0.000 0.871 114 G HN 0.460 nan 8.290 nan 0.000 0.568 115 P HA 0.520 nan 4.420 nan 0.000 0.271 115 P C -0.440 176.879 177.300 0.032 0.000 1.220 115 P CA -0.008 63.103 63.100 0.020 0.000 0.768 115 P CB 1.405 33.105 31.700 0.001 0.000 0.848 116 V N 2.565 122.503 119.914 0.039 0.000 2.971 116 V HA 0.201 4.321 4.120 -0.000 0.000 0.309 116 V C -0.089 176.019 176.094 0.024 0.000 1.130 116 V CA -0.912 61.416 62.300 0.048 0.000 0.964 116 V CB 2.150 34.032 31.823 0.098 0.000 1.029 116 V HN 0.418 nan 8.190 nan 0.000 0.427 117 E N 3.582 123.790 120.200 0.015 0.000 2.376 117 E HA 0.481 4.831 4.350 -0.000 0.000 0.266 117 E C -0.243 176.360 176.600 0.004 0.000 1.009 117 E CA -0.002 56.396 56.400 -0.003 0.000 0.902 117 E CB 0.461 30.161 29.700 0.000 0.000 0.972 117 E HN 0.326 nan 8.360 nan 0.000 0.439 118 R N 0.597 121.082 120.500 -0.024 0.000 2.799 118 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 118 R C -0.883 175.391 176.300 -0.042 0.000 1.010 118 R CA -0.805 55.285 56.100 -0.016 0.000 0.916 118 R CB 1.583 31.875 30.300 -0.013 0.000 1.228 118 R HN 0.665 nan 8.270 nan 0.000 0.469 119 T N -1.053 113.489 114.554 -0.021 0.000 2.762 119 T HA 0.531 4.881 4.350 -0.000 0.000 0.303 119 T C 0.655 175.340 174.700 -0.025 0.000 0.977 119 T CA -0.656 61.435 62.100 -0.014 0.000 0.961 119 T CB 1.273 70.147 68.868 0.010 0.000 0.944 119 T HN 0.594 nan 8.240 nan 0.000 0.481 120 G N 1.457 110.222 108.800 -0.058 0.000 2.563 120 G HA2 0.516 4.476 3.960 -0.000 0.000 0.283 120 G HA3 0.516 4.476 3.960 -0.000 0.000 0.283 120 G C 1.183 176.146 174.900 0.104 0.000 1.309 120 G CA -0.591 44.484 45.100 -0.041 0.000 1.022 120 G HN 0.922 nan 8.290 nan 0.000 0.501 121 A N -0.970 121.951 122.820 0.167 0.000 1.917 121 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 121 A C 2.206 179.877 177.584 0.145 0.000 1.182 121 A CA 2.879 55.000 52.037 0.141 0.000 0.633 121 A CB -0.717 18.361 19.000 0.130 0.000 0.819 121 A HN 1.156 nan 8.150 nan 0.000 0.448 122 T N -5.165 109.531 114.554 0.235 0.000 3.084 122 T HA 0.538 4.888 4.350 -0.000 0.000 0.270 122 T C 0.503 175.323 174.700 0.200 0.000 1.008 122 T CA 0.758 62.937 62.100 0.132 0.000 0.900 122 T CB 0.400 69.250 68.868 -0.030 0.000 1.084 122 T HN 1.575 nan 8.240 nan 0.000 0.538 123 G N 1.071 110.068 108.800 0.328 0.000 2.345 123 G HA2 0.354 4.314 3.960 -0.000 0.000 0.285 123 G HA3 0.354 4.314 3.960 -0.000 0.000 0.285 123 G C -1.788 173.216 174.900 0.174 0.000 1.297 123 G CA -0.827 44.425 45.100 0.254 0.000 0.875 123 G HN 0.342 nan 8.290 nan 0.000 0.506 124 E N -0.091 120.171 120.200 0.103 0.000 2.384 124 E HA 0.471 4.821 4.350 -0.000 0.000 0.266 124 E C 0.511 177.030 176.600 -0.134 0.000 1.012 124 E CA -0.085 56.313 56.400 -0.003 0.000 0.901 124 E CB 0.354 30.066 29.700 0.020 0.000 0.967 124 E HN 0.891 nan 8.360 nan 0.000 0.435 125 I N 0.519 120.954 120.570 -0.224 0.000 2.969 125 I HA 0.565 4.735 4.170 -0.000 0.000 0.307 125 I C -1.109 174.904 176.117 -0.174 0.000 1.149 125 I CA -1.540 59.560 61.300 -0.333 0.000 1.008 125 I CB 1.909 39.577 38.000 -0.552 0.000 1.232 125 I HN 0.507 nan 8.210 nan 0.000 0.435 126 M N 3.260 122.773 119.600 -0.146 0.000 2.167 126 M HA 0.528 5.008 4.480 -0.000 0.000 0.333 126 M C -1.178 175.048 176.300 -0.122 0.000 1.030 126 M CA 0.147 55.392 55.300 -0.092 0.000 0.963 126 M CB 1.370 33.937 32.600 -0.055 0.000 1.589 126 M HN 0.686 nan 8.290 nan 0.000 0.431 127 S N 4.858 120.479 115.700 -0.131 0.000 2.532 127 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 127 S C -1.288 173.184 174.600 -0.214 0.000 1.083 127 S CA -0.758 57.301 58.200 -0.236 0.000 1.025 127 S CB 1.670 64.636 63.200 -0.390 0.000 1.056 127 S HN 0.748 nan 8.310 nan 0.000 0.494 128 I N 2.511 122.921 120.570 -0.266 0.000 2.498 128 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 128 I C -1.935 174.054 176.117 -0.215 0.000 1.032 128 I CA -1.003 60.219 61.300 -0.129 0.000 1.073 128 I CB 1.337 39.306 38.000 -0.052 0.000 1.251 128 I HN 0.664 nan 8.210 nan 0.000 0.426 129 Y N 7.330 127.636 120.300 0.011 0.000 2.377 129 Y HA 0.646 5.196 4.550 -0.000 0.000 0.339 129 Y C 0.573 176.488 175.900 0.024 0.000 1.011 129 Y CA -0.549 57.562 58.100 0.018 0.000 1.093 129 Y CB 1.645 40.109 38.460 0.007 0.000 1.201 129 Y HN 0.479 nan 8.280 nan 0.000 0.455 130 I N -0.963 119.724 120.570 0.194 0.000 3.279 130 I HA 0.763 4.933 4.170 -0.000 0.000 0.315 130 I C -1.375 174.807 176.117 0.108 0.000 1.187 130 I CA -1.544 59.835 61.300 0.132 0.000 0.953 130 I CB 2.839 40.917 38.000 0.131 0.000 1.279 130 I HN 0.447 nan 8.210 nan 0.000 0.465 131 R N 1.267 121.784 120.500 0.029 0.000 2.740 131 R HA 0.403 4.743 4.340 -0.000 0.000 0.282 131 R C -1.343 174.766 176.300 -0.319 0.000 0.969 131 R CA -0.799 55.261 56.100 -0.066 0.000 0.918 131 R CB 1.838 32.096 30.300 -0.070 0.000 1.175 131 R HN 0.801 nan 8.270 nan 0.000 0.464 132 D N 1.908 122.041 120.400 -0.444 0.000 2.451 132 D HA 0.166 4.806 4.640 -0.000 0.000 0.259 132 D C -1.769 174.126 176.300 -0.675 0.000 1.201 132 D CA -2.009 51.339 54.000 -1.086 0.000 1.028 132 D CB 0.228 40.642 40.800 -0.644 0.000 1.095 132 D HN 0.083 nan 8.370 nan 0.000 0.539 133 P HA -0.114 nan 4.420 nan 0.000 0.218 133 P C 0.424 177.634 177.300 -0.151 0.000 1.146 133 P CA 1.298 64.222 63.100 -0.295 0.000 0.820 133 P CB 0.147 31.740 31.700 -0.178 0.000 0.778 134 D N -2.633 117.701 120.400 -0.110 0.000 2.350 134 D HA 0.099 4.739 4.640 -0.000 0.000 0.213 134 D C 1.412 177.686 176.300 -0.044 0.000 1.031 134 D CA 0.953 54.927 54.000 -0.043 0.000 0.861 134 D CB 0.289 41.094 40.800 0.009 0.000 0.926 134 D HN 0.177 nan 8.370 nan 0.000 0.520 135 G N 1.625 110.379 108.800 -0.078 0.000 2.176 135 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 135 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 135 G C 0.066 174.952 174.900 -0.023 0.000 0.986 135 G CA -0.425 44.642 45.100 -0.054 0.000 0.643 135 G HN 0.279 nan 8.290 nan 0.000 0.522 136 N N 0.047 118.745 118.700 -0.003 0.000 2.454 136 N HA 0.390 5.130 4.740 -0.000 0.000 0.254 136 N C 0.030 175.573 175.510 0.055 0.000 1.228 136 N CA -0.268 52.810 53.050 0.048 0.000 0.900 136 N CB 0.880 39.433 38.487 0.111 0.000 1.089 136 N HN 0.271 nan 8.380 nan 0.000 0.449 137 L N 3.913 125.179 121.223 0.072 0.000 2.290 137 L HA 0.344 4.684 4.340 -0.000 0.000 0.284 137 L C -1.042 175.916 176.870 0.147 0.000 1.078 137 L CA -0.037 54.865 54.840 0.104 0.000 0.815 137 L CB 0.364 42.481 42.059 0.097 0.000 1.162 137 L HN 0.457 nan 8.230 nan 0.000 0.435 138 I N 5.105 125.784 120.570 0.181 0.000 2.382 138 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 138 I C -0.085 176.108 176.117 0.126 0.000 1.002 138 I CA -0.321 61.100 61.300 0.201 0.000 1.135 138 I CB 1.351 39.536 38.000 0.309 0.000 1.288 138 I HN 0.667 nan 8.210 nan 0.000 0.448 139 E N 7.339 127.539 120.200 0.000 0.000 2.109 139 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 139 E C -1.107 175.414 176.600 -0.132 0.000 0.954 139 E CA -0.512 55.738 56.400 -0.249 0.000 0.779 139 E CB 1.098 30.591 29.700 -0.346 0.000 1.093 139 E HN 0.482 nan 8.360 nan 0.000 0.401 140 I N 3.709 124.204 120.570 -0.125 0.000 2.339 140 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 140 I C -0.427 175.630 176.117 -0.099 0.000 0.994 140 I CA -0.302 60.984 61.300 -0.024 0.000 1.191 140 I CB 1.672 39.672 38.000 -0.001 0.000 1.343 140 I HN 0.388 nan 8.210 nan 0.000 0.458 141 S N 5.292 120.952 115.700 -0.065 0.000 2.599 141 S HA 0.541 5.011 4.470 -0.000 0.000 0.287 141 S C -0.988 173.576 174.600 -0.060 0.000 1.105 141 S CA -0.840 57.294 58.200 -0.109 0.000 0.899 141 S CB 2.330 65.418 63.200 -0.187 0.000 1.100 141 S HN 0.631 nan 8.310 nan 0.000 0.482 142 Q N 0.787 120.538 119.800 -0.082 0.000 2.356 142 Q HA 0.501 4.841 4.340 -0.000 0.000 0.270 142 Q C -1.615 174.347 176.000 -0.062 0.000 1.058 142 Q CA -0.596 55.199 55.803 -0.014 0.000 0.802 142 Q CB 1.125 29.871 28.738 0.012 0.000 1.303 142 Q HN 0.706 nan 8.270 nan 0.000 0.444 143 Y N 0.000 120.307 120.300 0.012 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 143 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758