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 2igl_1_C DATA FIRST_RESID 22 DATA SEQUENCE HMAQQNILSV HILNQQTGKP AADVTVTLEK KADNGWLQLN TAKTDKDGRI DATA SEQUENCE KALWPEQTAT TGDYRVVFKT GDYFKKQNLE SFFPEIPVEF HINKVNEHYH DATA SEQUENCE VPLLLSQYGY STYRGS 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.262 175.328 -0.110 0.000 0.993 22 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 22 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 23 M N 0.941 120.244 119.600 -0.495 0.000 2.313 23 M HA 0.473 4.953 4.480 0.000 0.000 0.273 23 M C 2.120 178.262 176.300 -0.265 0.000 1.049 23 M CA 0.714 55.708 55.300 -0.511 0.000 1.004 23 M CB 0.297 32.432 32.600 -0.776 0.000 1.461 23 M HN 0.314 nan 8.290 nan 0.000 0.514 24 A N 0.577 123.307 122.820 -0.149 0.000 1.978 24 A HA -0.167 4.153 4.320 0.000 0.000 0.220 24 A C 1.792 179.347 177.584 -0.049 0.000 1.170 24 A CA 1.609 53.605 52.037 -0.070 0.000 0.636 24 A CB -0.319 18.653 19.000 -0.047 0.000 0.810 24 A HN 0.469 nan 8.150 nan 0.000 0.448 25 Q N -0.002 119.764 119.800 -0.058 0.000 2.222 25 Q HA 0.209 4.549 4.340 0.000 0.000 0.206 25 Q C 0.106 176.084 176.000 -0.037 0.000 0.877 25 Q CA 0.137 55.919 55.803 -0.036 0.000 0.958 25 Q CB 0.452 29.174 28.738 -0.027 0.000 1.075 25 Q HN 0.579 nan 8.270 nan 0.000 0.483 26 Q N -0.174 119.591 119.800 -0.057 0.000 2.207 26 Q HA 0.226 4.566 4.340 0.000 0.000 0.237 26 Q C -0.013 176.009 176.000 0.037 0.000 0.998 26 Q CA -0.633 55.142 55.803 -0.048 0.000 0.951 26 Q CB 0.442 29.081 28.738 -0.165 0.000 1.213 26 Q HN 0.209 nan 8.270 nan 0.000 0.499 27 N N 0.943 119.689 118.700 0.077 0.000 2.407 27 N HA -0.070 4.670 4.740 0.000 0.000 0.250 27 N C 0.787 176.428 175.510 0.218 0.000 1.236 27 N CA 0.157 53.289 53.050 0.138 0.000 0.879 27 N CB 0.531 39.109 38.487 0.153 0.000 1.088 27 N HN 0.646 nan 8.380 nan 0.000 0.450 28 I N 2.288 122.926 120.570 0.113 0.000 2.756 28 I HA -0.089 4.081 4.170 0.000 0.000 0.262 28 I C -0.028 176.050 176.117 -0.065 0.000 1.225 28 I CA 0.612 61.931 61.300 0.033 0.000 1.472 28 I CB 0.197 38.062 38.000 -0.225 0.000 1.094 28 I HN 0.410 nan 8.210 nan 0.000 0.454 29 L N 0.639 121.890 121.223 0.046 0.000 2.438 29 L HA 0.436 4.776 4.340 0.000 0.000 0.270 29 L C -0.575 176.347 176.870 0.088 0.000 0.972 29 L CA -0.150 54.686 54.840 -0.007 0.000 0.831 29 L CB 1.780 43.913 42.059 0.124 0.000 1.273 29 L HN 0.072 nan 8.230 nan 0.000 0.405 30 S N 3.804 119.546 115.700 0.071 0.000 2.599 30 S HA 0.974 5.445 4.470 0.000 0.000 0.287 30 S C -0.662 174.028 174.600 0.150 0.000 1.105 30 S CA -0.182 58.146 58.200 0.214 0.000 0.899 30 S CB 1.830 65.278 63.200 0.413 0.000 1.100 30 S HN 1.182 nan 8.310 nan 0.000 0.482 31 V N -1.508 118.487 119.914 0.135 0.000 3.160 31 V HA 0.769 4.890 4.120 0.000 0.000 0.310 31 V C -1.044 175.161 176.094 0.185 0.000 1.181 31 V CA -0.706 61.618 62.300 0.041 0.000 1.047 31 V CB 1.611 33.506 31.823 0.119 0.000 1.068 31 V HN 1.286 nan 8.190 nan 0.000 0.441 32 H N 1.208 120.256 119.070 -0.037 0.000 3.042 32 H HA 0.647 5.203 4.556 0.000 0.000 0.345 32 H C -1.923 173.343 175.328 -0.102 0.000 1.052 32 H CA -0.896 55.155 56.048 0.005 0.000 1.311 32 H CB 2.038 31.863 29.762 0.105 0.000 1.810 32 H HN 0.797 nan 8.280 nan 0.000 0.505 33 I N 5.998 126.504 120.570 -0.107 0.000 2.362 33 I HA 0.161 4.331 4.170 0.000 0.000 0.289 33 I C -1.014 174.862 176.117 -0.403 0.000 0.994 33 I CA -0.875 60.221 61.300 -0.341 0.000 1.158 33 I CB 1.787 39.603 38.000 -0.306 0.000 1.315 33 I HN 0.282 nan 8.210 nan 0.000 0.451 34 L N 7.530 128.497 121.223 -0.427 0.000 2.325 34 L HA 0.449 4.789 4.340 0.000 0.000 0.281 34 L C -0.240 176.540 176.870 -0.149 0.000 1.004 34 L CA -0.221 54.446 54.840 -0.289 0.000 0.823 34 L CB 1.301 43.181 42.059 -0.299 0.000 1.236 34 L HN 0.480 nan 8.230 nan 0.000 0.415 35 N N 3.954 122.610 118.700 -0.074 0.000 2.405 35 N HA 0.086 4.826 4.740 0.000 0.000 0.260 35 N C 0.306 175.859 175.510 0.072 0.000 1.152 35 N CA 0.220 53.292 53.050 0.037 0.000 0.948 35 N CB 0.912 39.468 38.487 0.114 0.000 1.111 35 N HN 0.737 nan 8.380 nan 0.000 0.485 36 Q N 2.073 121.929 119.800 0.093 0.000 2.482 36 Q HA -0.025 4.316 4.340 0.000 0.000 0.209 36 Q C 0.697 176.761 176.000 0.106 0.000 0.961 36 Q CA 0.669 56.525 55.803 0.087 0.000 0.945 36 Q CB 0.400 29.190 28.738 0.086 0.000 1.012 36 Q HN 0.711 nan 8.270 nan 0.000 0.515 37 Q N -0.544 119.341 119.800 0.142 0.000 2.376 37 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 37 Q C 1.580 177.647 176.000 0.111 0.000 0.921 37 Q CA 1.458 57.342 55.803 0.134 0.000 0.911 37 Q CB 0.618 29.462 28.738 0.177 0.000 1.032 37 Q HN 0.356 nan 8.270 nan 0.000 0.510 38 T N -5.076 109.546 114.554 0.113 0.000 2.975 38 T HA 0.313 4.663 4.350 0.000 0.000 0.261 38 T C 1.332 176.076 174.700 0.073 0.000 0.984 38 T CA 0.431 62.586 62.100 0.091 0.000 0.911 38 T CB 0.890 69.820 68.868 0.103 0.000 1.127 38 T HN 0.299 nan 8.240 nan 0.000 0.514 39 G N 1.710 110.552 108.800 0.070 0.000 2.153 39 G HA2 -0.232 3.729 3.960 0.000 0.000 0.252 39 G HA3 -0.232 3.729 3.960 0.000 0.000 0.252 39 G C -0.162 174.770 174.900 0.055 0.000 0.994 39 G CA 0.419 45.552 45.100 0.055 0.000 0.698 39 G HN 0.708 nan 8.290 nan 0.000 0.521 40 K N -0.033 120.403 120.400 0.060 0.000 2.340 40 K HA 0.541 4.861 4.320 0.000 0.000 0.244 40 K C -2.750 173.878 176.600 0.047 0.000 0.973 40 K CA -2.356 53.967 56.287 0.061 0.000 0.828 40 K CB 2.243 34.784 32.500 0.068 0.000 1.226 40 K HN -0.085 nan 8.250 nan 0.000 0.437 41 P HA -0.025 nan 4.420 nan 0.000 0.269 41 P C -1.293 175.994 177.300 -0.021 0.000 1.215 41 P CA -0.125 62.997 63.100 0.038 0.000 0.780 41 P CB 0.525 32.291 31.700 0.110 0.000 0.898 42 A N 2.188 124.914 122.820 -0.157 0.000 2.294 42 A HA 0.616 4.936 4.320 0.000 0.000 0.316 42 A C 0.196 177.652 177.584 -0.214 0.000 1.359 42 A CA -0.384 51.426 52.037 -0.377 0.000 0.956 42 A CB -0.352 18.058 19.000 -0.983 0.000 1.155 42 A HN 0.548 nan 8.150 nan 0.000 0.544 43 A N 2.238 125.038 122.820 -0.033 0.000 2.279 43 A HA 0.621 4.942 4.320 0.000 0.000 0.303 43 A C 0.570 178.173 177.584 0.032 0.000 1.108 43 A CA 0.271 52.313 52.037 0.009 0.000 0.830 43 A CB 0.101 19.127 19.000 0.043 0.000 1.106 43 A HN 1.171 nan 8.150 nan 0.000 0.493 44 D N -0.823 119.590 120.400 0.022 0.000 2.772 44 D HA -0.134 4.506 4.640 0.000 0.000 0.233 44 D C -0.515 175.803 176.300 0.030 0.000 1.143 44 D CA 1.170 55.188 54.000 0.029 0.000 0.700 44 D CB -1.289 39.539 40.800 0.046 0.000 1.076 44 D HN 0.347 nan 8.370 nan 0.000 0.430 45 V N 0.791 120.700 119.914 -0.008 0.000 2.407 45 V HA 0.371 4.491 4.120 0.000 0.000 0.278 45 V C 1.110 177.196 176.094 -0.014 0.000 1.037 45 V CA -0.410 61.879 62.300 -0.019 0.000 0.900 45 V CB 1.809 33.561 31.823 -0.119 0.000 0.983 45 V HN 0.160 nan 8.190 nan 0.000 0.459 46 T N 4.808 119.357 114.554 -0.010 0.000 2.901 46 T HA 0.450 4.800 4.350 0.000 0.000 0.301 46 T C -0.209 174.452 174.700 -0.066 0.000 1.012 46 T CA -0.054 62.026 62.100 -0.032 0.000 1.135 46 T CB 0.973 69.825 68.868 -0.027 0.000 0.936 46 T HN 0.431 nan 8.240 nan 0.000 0.539 47 V N 3.716 123.563 119.914 -0.112 0.000 2.623 47 V HA 0.517 4.637 4.120 0.000 0.000 0.304 47 V C 0.295 176.268 176.094 -0.201 0.000 1.054 47 V CA -1.068 61.096 62.300 -0.226 0.000 0.882 47 V CB 2.126 33.765 31.823 -0.306 0.000 1.002 47 V HN 1.099 nan 8.190 nan 0.000 0.424 48 T N 2.526 116.949 114.554 -0.217 0.000 2.925 48 T HA 0.842 5.193 4.350 0.000 0.000 0.285 48 T C -0.902 173.699 174.700 -0.164 0.000 1.021 48 T CA -0.727 61.277 62.100 -0.161 0.000 1.042 48 T CB 2.004 70.794 68.868 -0.129 0.000 1.037 48 T HN 0.486 nan 8.240 nan 0.000 0.481 49 L N 1.136 122.293 121.223 -0.111 0.000 2.356 49 L HA 0.679 5.019 4.340 0.000 0.000 0.277 49 L C -0.834 176.022 176.870 -0.024 0.000 0.996 49 L CA -0.347 54.461 54.840 -0.053 0.000 0.822 49 L CB 1.550 43.574 42.059 -0.058 0.000 1.256 49 L HN 0.905 nan 8.230 nan 0.000 0.413 50 E N 3.467 123.697 120.200 0.049 0.000 2.312 50 E HA 0.466 4.817 4.350 0.000 0.000 0.267 50 E C -1.528 175.244 176.600 0.286 0.000 0.894 50 E CA -1.041 55.435 56.400 0.127 0.000 0.773 50 E CB 2.555 32.314 29.700 0.097 0.000 1.241 50 E HN 0.430 nan 8.360 nan 0.000 0.432 51 K N 1.926 122.458 120.400 0.221 0.000 2.244 51 K HA 0.258 4.578 4.320 0.000 0.000 0.260 51 K C -0.860 175.619 176.600 -0.202 0.000 0.951 51 K CA -0.692 55.575 56.287 -0.032 0.000 0.826 51 K CB 1.312 33.798 32.500 -0.024 0.000 1.108 51 K HN 0.306 nan 8.250 nan 0.000 0.433 52 K N 2.864 122.898 120.400 -0.609 0.000 2.339 52 K HA 0.271 4.591 4.320 0.000 0.000 0.286 52 K C -1.026 175.190 176.600 -0.640 0.000 1.050 52 K CA -0.106 55.542 56.287 -1.064 0.000 0.956 52 K CB 0.921 32.732 32.500 -1.148 0.000 0.990 52 K HN 0.695 nan 8.250 nan 0.000 0.475 53 A N 3.111 125.594 122.820 -0.561 0.000 2.470 53 A HA 0.237 4.557 4.320 0.000 0.000 0.271 53 A C -1.010 176.394 177.584 -0.299 0.000 1.269 53 A CA -0.709 51.127 52.037 -0.336 0.000 0.828 53 A CB 0.618 19.483 19.000 -0.224 0.000 1.374 53 A HN 0.802 nan 8.150 nan 0.000 0.454 54 D N 1.178 121.460 120.400 -0.196 0.000 2.419 54 D HA -0.019 4.621 4.640 0.000 0.000 0.281 54 D C 0.116 176.323 176.300 -0.156 0.000 1.398 54 D CA 1.041 54.949 54.000 -0.153 0.000 1.047 54 D CB -0.785 39.953 40.800 -0.104 0.000 1.115 54 D HN 0.642 nan 8.370 nan 0.000 0.540 55 N N 2.657 121.250 118.700 -0.177 0.000 2.573 55 N HA -0.188 4.552 4.740 0.000 0.000 0.280 55 N C -0.358 175.060 175.510 -0.155 0.000 1.187 55 N CA 1.514 54.476 53.050 -0.148 0.000 0.717 55 N CB -0.879 37.557 38.487 -0.085 0.000 0.899 55 N HN 0.793 nan 8.380 nan 0.000 0.546 56 G N -0.020 108.621 108.800 -0.266 0.000 2.369 56 G HA2 0.263 4.223 3.960 0.000 0.000 0.295 56 G HA3 0.263 4.223 3.960 0.000 0.000 0.295 56 G C -1.690 172.940 174.900 -0.449 0.000 1.298 56 G CA -0.492 44.489 45.100 -0.199 0.000 0.940 56 G HN 0.331 nan 8.290 nan 0.000 0.536 57 W N -0.776 120.485 121.300 -0.065 0.000 2.844 57 W HA 0.741 5.401 4.660 0.000 0.000 0.340 57 W C -0.310 176.165 176.519 -0.072 0.000 1.093 57 W CA -0.835 56.462 57.345 -0.080 0.000 1.212 57 W CB 2.199 31.615 29.460 -0.074 0.000 1.422 57 W HN 0.507 nan 8.180 nan 0.000 0.515 58 L N 2.403 123.708 121.223 0.137 0.000 2.356 58 L HA 0.433 4.773 4.340 0.000 0.000 0.277 58 L C -0.153 176.751 176.870 0.057 0.000 0.996 58 L CA -0.620 54.253 54.840 0.055 0.000 0.822 58 L CB 1.515 43.570 42.059 -0.007 0.000 1.256 58 L HN 0.472 nan 8.230 nan 0.000 0.413 59 Q N 3.850 123.663 119.800 0.021 0.000 2.295 59 Q HA 0.245 4.586 4.340 0.000 0.000 0.259 59 Q C -0.025 175.939 176.000 -0.059 0.000 0.976 59 Q CA -0.058 55.737 55.803 -0.014 0.000 0.923 59 Q CB 1.038 29.758 28.738 -0.029 0.000 1.185 59 Q HN 0.884 nan 8.270 nan 0.000 0.410 60 L N 3.070 124.233 121.223 -0.099 0.000 2.354 60 L HA 0.288 4.628 4.340 0.000 0.000 0.212 60 L C 0.492 177.236 176.870 -0.210 0.000 1.091 60 L CA 0.115 54.836 54.840 -0.198 0.000 0.828 60 L CB 0.147 41.995 42.059 -0.352 0.000 0.973 60 L HN 0.621 nan 8.230 nan 0.000 0.461 61 N N -1.813 116.790 118.700 -0.162 0.000 3.355 61 N HA 0.242 4.983 4.740 0.000 0.000 0.238 61 N C -1.386 174.059 175.510 -0.107 0.000 1.466 61 N CA -0.301 52.665 53.050 -0.140 0.000 0.882 61 N CB 1.694 40.078 38.487 -0.173 0.000 1.406 61 N HN -0.192 nan 8.380 nan 0.000 0.500 62 T N -0.110 114.390 114.554 -0.090 0.000 3.041 62 T HA 0.875 5.225 4.350 0.000 0.000 0.321 62 T C -1.884 172.776 174.700 -0.065 0.000 1.184 62 T CA 0.161 62.212 62.100 -0.081 0.000 1.050 62 T CB 0.501 69.327 68.868 -0.069 0.000 1.159 62 T HN 0.829 nan 8.240 nan 0.000 0.469 63 A N 3.662 126.443 122.820 -0.065 0.000 2.568 63 A HA 0.890 5.210 4.320 0.000 0.000 0.291 63 A C -1.617 175.943 177.584 -0.040 0.000 1.159 63 A CA -0.943 51.067 52.037 -0.044 0.000 0.679 63 A CB 1.517 20.495 19.000 -0.036 0.000 1.285 63 A HN 0.740 nan 8.150 nan 0.000 0.428 64 K N 0.928 121.314 120.400 -0.023 0.000 2.316 64 K HA 0.570 4.890 4.320 0.000 0.000 0.251 64 K C -0.407 176.191 176.600 -0.004 0.000 0.934 64 K CA -0.465 55.814 56.287 -0.014 0.000 0.802 64 K CB 1.933 34.429 32.500 -0.006 0.000 1.171 64 K HN 0.891 nan 8.250 nan 0.000 0.426 65 T N -0.571 113.983 114.554 0.000 0.000 2.932 65 T HA 0.027 4.377 4.350 0.000 0.000 0.312 65 T C 0.281 174.988 174.700 0.012 0.000 1.071 65 T CA -0.647 61.462 62.100 0.014 0.000 1.128 65 T CB 0.379 69.254 68.868 0.011 0.000 0.984 65 T HN 0.608 nan 8.240 nan 0.000 0.549 66 D N 1.270 121.680 120.400 0.017 0.000 2.425 66 D HA 0.141 4.781 4.640 0.000 0.000 0.274 66 D C 1.459 177.770 176.300 0.019 0.000 1.242 66 D CA -0.874 53.135 54.000 0.014 0.000 1.060 66 D CB 0.479 41.284 40.800 0.008 0.000 1.112 66 D HN 0.680 nan 8.370 nan 0.000 0.561 67 K N -1.091 119.320 120.400 0.018 0.000 2.360 67 K HA -0.146 4.174 4.320 0.000 0.000 0.201 67 K C -0.066 176.551 176.600 0.030 0.000 1.046 67 K CA 1.254 57.556 56.287 0.024 0.000 0.940 67 K CB -0.259 32.253 32.500 0.020 0.000 0.748 67 K HN 0.257 nan 8.250 nan 0.000 0.465 68 D N 0.621 121.035 120.400 0.023 0.000 2.342 68 D HA 0.090 4.731 4.640 0.000 0.000 0.221 68 D C 0.634 176.978 176.300 0.073 0.000 1.101 68 D CA 0.610 54.626 54.000 0.028 0.000 0.837 68 D CB 0.697 41.484 40.800 -0.022 0.000 0.938 68 D HN 0.493 nan 8.370 nan 0.000 0.508 69 G N 1.793 110.638 108.800 0.075 0.000 2.179 69 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 69 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 69 G C 0.308 175.320 174.900 0.187 0.000 1.010 69 G CA 0.103 45.272 45.100 0.114 0.000 0.736 69 G HN 0.310 nan 8.290 nan 0.000 0.513 70 R N -1.152 119.400 120.500 0.086 0.000 2.873 70 R HA 0.804 5.145 4.340 0.000 0.000 0.264 70 R C -0.212 176.122 176.300 0.056 0.000 1.026 70 R CA -1.000 55.143 56.100 0.072 0.000 1.002 70 R CB 1.597 31.878 30.300 -0.032 0.000 1.174 70 R HN 0.162 nan 8.270 nan 0.000 0.488 71 I N 2.537 123.151 120.570 0.074 0.000 2.521 71 I HA 0.160 4.331 4.170 0.000 0.000 0.277 71 I C 0.627 176.789 176.117 0.076 0.000 1.054 71 I CA -0.537 60.795 61.300 0.053 0.000 1.117 71 I CB 1.645 39.666 38.000 0.035 0.000 1.217 71 I HN 0.437 nan 8.210 nan 0.000 0.469 72 K N 3.708 124.141 120.400 0.056 0.000 2.057 72 K HA 0.032 4.352 4.320 0.000 0.000 0.207 72 K C 0.833 177.492 176.600 0.099 0.000 1.049 72 K CA 0.842 57.167 56.287 0.063 0.000 0.931 72 K CB 0.110 32.623 32.500 0.021 0.000 0.714 72 K HN 0.597 nan 8.250 nan 0.000 0.440 73 A N 1.278 124.146 122.820 0.079 0.000 2.586 73 A HA 0.353 4.673 4.320 0.000 0.000 0.320 73 A C 0.362 177.997 177.584 0.085 0.000 1.281 73 A CA -0.436 51.661 52.037 0.100 0.000 0.775 73 A CB 0.536 19.583 19.000 0.079 0.000 1.122 73 A HN 0.128 nan 8.150 nan 0.000 0.470 74 L N 2.029 123.315 121.223 0.104 0.000 2.513 74 L HA 0.273 4.613 4.340 0.000 0.000 0.222 74 L C 0.645 177.555 176.870 0.066 0.000 1.096 74 L CA 0.216 55.092 54.840 0.058 0.000 0.857 74 L CB -0.123 41.958 42.059 0.037 0.000 1.026 74 L HN 0.763 nan 8.230 nan 0.000 0.469 75 W N 4.260 125.547 121.300 -0.021 0.000 2.356 75 W HA 0.282 4.942 4.660 0.000 0.000 0.311 75 W C -2.065 174.443 176.519 -0.018 0.000 1.328 75 W CA -1.677 55.648 57.345 -0.033 0.000 1.251 75 W CB 0.576 30.007 29.460 -0.048 0.000 1.280 75 W HN 0.071 nan 8.180 nan 0.000 0.524 76 P HA 0.018 nan 4.420 nan 0.000 0.273 76 P C -0.753 176.444 177.300 -0.171 0.000 1.250 76 P CA 0.265 63.158 63.100 -0.344 0.000 0.793 76 P CB 0.784 32.239 31.700 -0.408 0.000 1.011 77 E N 0.494 120.664 120.200 -0.050 0.000 2.053 77 E HA 0.004 4.354 4.350 0.000 0.000 0.297 77 E C 0.172 176.806 176.600 0.058 0.000 1.173 77 E CA 0.135 56.561 56.400 0.043 0.000 1.219 77 E CB -0.417 29.298 29.700 0.025 0.000 1.103 77 E HN 0.359 nan 8.360 nan 0.000 0.476 78 Q N -0.948 118.941 119.800 0.148 0.000 2.435 78 Q HA 0.337 4.677 4.340 0.000 0.000 0.282 78 Q C -0.878 175.332 176.000 0.349 0.000 1.020 78 Q CA -1.023 54.884 55.803 0.173 0.000 0.820 78 Q CB 0.849 29.634 28.738 0.078 0.000 1.436 78 Q HN -0.121 nan 8.270 nan 0.000 0.395 79 T N 1.761 116.451 114.554 0.226 0.000 2.829 79 T HA 0.369 4.719 4.350 0.000 0.000 0.293 79 T C 0.118 174.972 174.700 0.256 0.000 0.970 79 T CA 0.384 62.596 62.100 0.187 0.000 1.168 79 T CB 0.268 69.198 68.868 0.103 0.000 0.911 79 T HN 0.597 nan 8.240 nan 0.000 0.535 80 A N 4.136 127.026 122.820 0.118 0.000 2.371 80 A HA 0.606 4.926 4.320 0.000 0.000 0.257 80 A C 0.837 178.412 177.584 -0.015 0.000 1.089 80 A CA -0.638 51.369 52.037 -0.049 0.000 0.794 80 A CB 0.226 18.714 19.000 -0.853 0.000 1.029 80 A HN 0.864 nan 8.150 nan 0.000 0.488 81 T N -1.182 113.422 114.554 0.083 0.000 2.906 81 T HA 0.624 4.974 4.350 0.000 0.000 0.295 81 T C -0.033 174.704 174.700 0.062 0.000 1.061 81 T CA -0.047 62.093 62.100 0.067 0.000 1.000 81 T CB 0.988 69.915 68.868 0.097 0.000 1.103 81 T HN 1.146 nan 8.240 nan 0.000 0.486 82 T N 0.035 114.591 114.554 0.004 0.000 2.867 82 T HA 0.561 4.911 4.350 0.000 0.000 0.297 82 T C 0.747 175.436 174.700 -0.020 0.000 0.989 82 T CA 0.173 62.250 62.100 -0.039 0.000 1.159 82 T CB -0.100 68.764 68.868 -0.007 0.000 0.928 82 T HN 1.557 nan 8.240 nan 0.000 0.538 83 G N 2.279 111.014 108.800 -0.110 0.000 2.323 83 G HA2 0.395 4.355 3.960 0.000 0.000 0.291 83 G HA3 0.395 4.355 3.960 0.000 0.000 0.291 83 G C -2.050 172.763 174.900 -0.144 0.000 1.278 83 G CA -0.958 44.091 45.100 -0.086 0.000 0.860 83 G HN 0.653 nan 8.290 nan 0.000 0.504 84 D N 0.023 120.284 120.400 -0.233 0.000 2.210 84 D HA 0.681 5.321 4.640 0.000 0.000 0.249 84 D C -0.805 175.131 176.300 -0.607 0.000 1.062 84 D CA 0.507 54.380 54.000 -0.211 0.000 0.891 84 D CB 1.433 42.182 40.800 -0.086 0.000 1.186 84 D HN 0.276 nan 8.370 nan 0.000 0.432 85 Y N -0.118 120.001 120.300 -0.301 0.000 2.669 85 Y HA 0.511 5.061 4.550 0.000 0.000 0.335 85 Y C 0.127 175.805 175.900 -0.371 0.000 1.116 85 Y CA -1.134 56.769 58.100 -0.328 0.000 1.081 85 Y CB 1.959 40.004 38.460 -0.691 0.000 1.297 85 Y HN 0.132 nan 8.280 nan 0.000 0.484 86 R N 1.161 121.637 120.500 -0.041 0.000 2.522 86 R HA 0.698 5.038 4.340 0.000 0.000 0.283 86 R C -2.285 174.025 176.300 0.018 0.000 1.074 86 R CA -0.743 55.298 56.100 -0.100 0.000 0.925 86 R CB 1.612 31.593 30.300 -0.532 0.000 1.205 86 R HN 0.580 nan 8.270 nan 0.000 0.436 87 V N 1.402 121.381 119.914 0.109 0.000 2.483 87 V HA 0.690 4.810 4.120 0.000 0.000 0.295 87 V C -0.468 175.445 176.094 -0.301 0.000 1.035 87 V CA -0.747 61.476 62.300 -0.128 0.000 0.896 87 V CB 1.720 33.400 31.823 -0.239 0.000 0.986 87 V HN 0.405 nan 8.190 nan 0.000 0.447 88 V N 5.117 124.804 119.914 -0.379 0.000 2.350 88 V HA 0.476 4.596 4.120 0.000 0.000 0.285 88 V C -0.606 175.276 176.094 -0.352 0.000 1.014 88 V CA -0.219 61.910 62.300 -0.284 0.000 0.831 88 V CB 1.050 32.758 31.823 -0.191 0.000 1.000 88 V HN 0.758 nan 8.190 nan 0.000 0.433 89 F N 4.355 124.219 119.950 -0.143 0.000 2.421 89 F HA 0.420 4.948 4.527 0.000 0.000 0.358 89 F C 1.130 176.853 175.800 -0.129 0.000 1.115 89 F CA -0.708 57.200 58.000 -0.153 0.000 1.160 89 F CB 0.984 39.855 39.000 -0.214 0.000 1.123 89 F HN 0.253 nan 8.300 nan 0.000 0.508 90 K N 2.875 123.300 120.400 0.041 0.000 2.307 90 K HA 0.074 4.394 4.320 0.000 0.000 0.240 90 K C 1.195 177.829 176.600 0.057 0.000 1.214 90 K CA 0.076 56.381 56.287 0.031 0.000 1.149 90 K CB -0.347 32.157 32.500 0.008 0.000 1.668 90 K HN 0.734 nan 8.250 nan 0.000 0.314 91 T N -3.268 111.325 114.554 0.065 0.000 3.023 91 T HA -0.047 4.303 4.350 0.000 0.000 0.266 91 T C 1.943 176.766 174.700 0.206 0.000 1.093 91 T CA 0.831 62.978 62.100 0.078 0.000 1.129 91 T CB 0.095 68.982 68.868 0.031 0.000 0.899 91 T HN 0.365 nan 8.240 nan 0.000 0.491 92 G N 1.719 110.634 108.800 0.191 0.000 2.418 92 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 92 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 92 G C 1.336 176.334 174.900 0.163 0.000 1.158 92 G CA 0.867 46.090 45.100 0.204 0.000 0.771 92 G HN 0.451 nan 8.290 nan 0.000 0.545 93 D N -0.581 119.887 120.400 0.113 0.000 2.144 93 D HA -0.096 4.545 4.640 0.000 0.000 0.200 93 D C 1.926 178.273 176.300 0.077 0.000 0.978 93 D CA 0.680 54.728 54.000 0.080 0.000 0.833 93 D CB -0.313 40.522 40.800 0.058 0.000 0.961 93 D HN 0.401 nan 8.370 nan 0.000 0.470 94 Y N 0.739 121.012 120.300 -0.046 0.000 2.128 94 Y HA -0.227 4.324 4.550 0.000 0.000 0.284 94 Y C 2.053 177.883 175.900 -0.116 0.000 1.154 94 Y CA 1.486 59.505 58.100 -0.134 0.000 1.149 94 Y CB -0.761 37.532 38.460 -0.279 0.000 0.976 94 Y HN -0.115 nan 8.280 nan 0.000 0.505 95 F N 0.575 120.443 119.950 -0.137 0.000 2.186 95 F HA -0.147 4.380 4.527 0.000 0.000 0.299 95 F C 2.297 177.999 175.800 -0.164 0.000 1.090 95 F CA 1.304 59.172 58.000 -0.221 0.000 1.307 95 F CB -0.173 38.803 39.000 -0.039 0.000 1.019 95 F HN -0.039 nan 8.300 nan 0.000 0.489 96 K N 0.426 120.881 120.400 0.091 0.000 2.147 96 K HA -0.181 4.139 4.320 0.000 0.000 0.205 96 K C 1.740 178.335 176.600 -0.008 0.000 1.049 96 K CA 1.208 57.520 56.287 0.042 0.000 0.936 96 K CB -0.201 32.324 32.500 0.041 0.000 0.722 96 K HN 0.242 nan 8.250 nan 0.000 0.446 97 K N 0.490 120.857 120.400 -0.056 0.000 2.362 97 K HA -0.074 4.246 4.320 0.000 0.000 0.200 97 K C 1.507 178.053 176.600 -0.089 0.000 1.046 97 K CA 0.734 56.978 56.287 -0.070 0.000 0.952 97 K CB 0.220 32.670 32.500 -0.082 0.000 0.753 97 K HN 0.126 nan 8.250 nan 0.000 0.466 98 Q N 0.254 119.983 119.800 -0.118 0.000 2.280 98 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 98 Q C -0.367 175.626 176.000 -0.012 0.000 0.890 98 Q CA 0.043 55.797 55.803 -0.081 0.000 0.947 98 Q CB 0.453 29.121 28.738 -0.116 0.000 1.081 98 Q HN 0.225 nan 8.270 nan 0.000 0.502 99 N N 0.529 119.227 118.700 -0.003 0.000 2.758 99 N HA -0.176 4.564 4.740 0.000 0.000 0.248 99 N C -1.007 174.516 175.510 0.021 0.000 1.076 99 N CA 0.630 53.687 53.050 0.010 0.000 0.696 99 N CB -1.448 37.043 38.487 0.007 0.000 0.979 99 N HN 0.267 nan 8.380 nan 0.000 0.550 100 L N 0.164 121.409 121.223 0.036 0.000 2.370 100 L HA 0.435 4.775 4.340 0.000 0.000 0.266 100 L C 0.610 177.466 176.870 -0.024 0.000 1.002 100 L CA -0.747 54.099 54.840 0.010 0.000 0.818 100 L CB 2.146 44.216 42.059 0.019 0.000 1.325 100 L HN -0.036 nan 8.230 nan 0.000 0.418 101 E N 0.656 120.816 120.200 -0.067 0.000 2.283 101 E HA 0.550 4.900 4.350 0.000 0.000 0.267 101 E C -0.909 175.490 176.600 -0.335 0.000 1.045 101 E CA -0.389 55.956 56.400 -0.092 0.000 0.884 101 E CB 2.093 31.798 29.700 0.007 0.000 1.106 101 E HN 0.413 nan 8.360 nan 0.000 0.408 102 S N 0.636 116.130 115.700 -0.344 0.000 2.564 102 S HA 0.227 4.697 4.470 0.000 0.000 0.274 102 S C -0.460 173.865 174.600 -0.458 0.000 1.124 102 S CA -0.657 57.189 58.200 -0.591 0.000 0.869 102 S CB 0.770 63.826 63.200 -0.239 0.000 1.105 102 S HN 0.551 nan 8.310 nan 0.000 0.472 103 F N 3.151 122.541 119.950 -0.934 0.000 2.407 103 F HA 0.402 4.929 4.527 0.000 0.000 0.299 103 F C -0.254 175.121 175.800 -0.708 0.000 1.097 103 F CA -0.022 57.506 58.000 -0.787 0.000 1.422 103 F CB -0.039 38.379 39.000 -0.970 0.000 1.067 103 F HN 0.495 nan 8.300 nan 0.000 0.539 104 F N 1.849 121.747 119.950 -0.087 0.000 2.427 104 F HA 0.369 4.896 4.527 0.000 0.000 0.346 104 F C -1.257 174.511 175.800 -0.053 0.000 1.120 104 F CA -2.463 55.468 58.000 -0.116 0.000 1.033 104 F CB 0.358 39.350 39.000 -0.012 0.000 1.126 104 F HN -0.280 nan 8.300 nan 0.000 0.462 105 P HA -0.093 nan 4.420 nan 0.000 0.217 105 P C -0.461 176.889 177.300 0.084 0.000 1.151 105 P CA 1.296 64.430 63.100 0.057 0.000 0.828 105 P CB 0.495 32.202 31.700 0.012 0.000 0.788 106 E N -1.174 119.075 120.200 0.083 0.000 2.437 106 E HA 0.558 4.908 4.350 0.000 0.000 0.280 106 E C -1.321 175.277 176.600 -0.003 0.000 1.044 106 E CA -0.989 55.438 56.400 0.044 0.000 0.826 106 E CB 0.938 30.643 29.700 0.008 0.000 1.358 106 E HN -0.153 nan 8.360 nan 0.000 0.459 107 I N 1.796 122.326 120.570 -0.067 0.000 2.420 107 I HA 0.340 4.510 4.170 0.000 0.000 0.282 107 I C -2.418 173.675 176.117 -0.040 0.000 1.019 107 I CA -2.112 59.061 61.300 -0.211 0.000 1.130 107 I CB 1.920 39.537 38.000 -0.638 0.000 1.262 107 I HN 0.294 nan 8.210 nan 0.000 0.454 108 P HA 0.326 nan 4.420 nan 0.000 0.286 108 P C -0.897 176.429 177.300 0.043 0.000 1.261 108 P CA -0.464 62.617 63.100 -0.031 0.000 0.821 108 P CB 2.493 34.130 31.700 -0.105 0.000 1.013 109 V N 2.961 122.934 119.914 0.099 0.000 2.447 109 V HA 0.246 4.367 4.120 0.000 0.000 0.292 109 V C 0.163 176.394 176.094 0.229 0.000 1.021 109 V CA -0.511 61.903 62.300 0.190 0.000 0.850 109 V CB 1.541 33.534 31.823 0.282 0.000 1.005 109 V HN 0.499 nan 8.190 nan 0.000 0.426 110 E N 4.806 125.116 120.200 0.182 0.000 2.200 110 E HA 0.621 4.972 4.350 0.000 0.000 0.283 110 E C -1.084 175.701 176.600 0.307 0.000 1.015 110 E CA -0.253 56.248 56.400 0.168 0.000 0.819 110 E CB 1.660 31.441 29.700 0.135 0.000 1.081 110 E HN 0.609 nan 8.360 nan 0.000 0.397 111 F N -0.136 119.932 119.950 0.198 0.000 2.629 111 F HA 0.543 5.070 4.527 0.000 0.000 0.316 111 F C -0.888 175.073 175.800 0.268 0.000 1.081 111 F CA -1.350 56.773 58.000 0.205 0.000 0.954 111 F CB 1.094 40.187 39.000 0.156 0.000 1.337 111 F HN 0.334 nan 8.300 nan 0.000 0.474 112 H N 1.327 120.573 119.070 0.294 0.000 2.466 112 H HA 0.641 5.197 4.556 0.000 0.000 0.338 112 H C -1.338 174.123 175.328 0.221 0.000 1.091 112 H CA -0.775 55.382 56.048 0.181 0.000 1.207 112 H CB 1.382 31.230 29.762 0.144 0.000 1.466 112 H HN 0.739 nan 8.280 nan 0.000 0.493 113 I N 5.295 125.611 120.570 -0.425 0.000 2.312 113 I HA 0.108 4.278 4.170 0.000 0.000 0.290 113 I C 0.362 176.203 176.117 -0.459 0.000 1.008 113 I CA -0.369 60.647 61.300 -0.475 0.000 1.226 113 I CB 1.209 38.849 38.000 -0.600 0.000 1.371 113 I HN 0.798 nan 8.210 nan 0.000 0.468 114 N N 5.843 124.525 118.700 -0.030 0.000 2.436 114 N HA 0.038 4.778 4.740 0.000 0.000 0.178 114 N C -0.130 175.431 175.510 0.084 0.000 1.026 114 N CA 0.430 53.531 53.050 0.084 0.000 0.880 114 N CB 0.286 38.916 38.487 0.239 0.000 1.061 114 N HN 0.366 nan 8.380 nan 0.000 0.434 115 K N 0.515 121.004 120.400 0.149 0.000 2.426 115 K HA 0.293 4.613 4.320 0.000 0.000 0.254 115 K C -0.121 176.539 176.600 0.100 0.000 0.936 115 K CA -0.613 55.730 56.287 0.094 0.000 0.801 115 K CB 2.907 35.453 32.500 0.076 0.000 1.139 115 K HN 0.021 nan 8.250 nan 0.000 0.424 116 V N -0.735 119.176 119.914 -0.005 0.000 3.646 116 V HA 0.062 4.183 4.120 0.000 0.000 0.277 116 V C 0.338 176.398 176.094 -0.057 0.000 1.274 116 V CA 0.503 62.751 62.300 -0.086 0.000 1.164 116 V CB -0.462 31.270 31.823 -0.151 0.000 0.926 116 V HN 0.663 nan 8.190 nan 0.000 0.442 117 N N 2.178 120.873 118.700 -0.009 0.000 2.273 117 N HA 0.209 4.949 4.740 0.000 0.000 0.231 117 N C 0.135 175.636 175.510 -0.015 0.000 1.134 117 N CA 0.138 53.178 53.050 -0.018 0.000 0.856 117 N CB 0.631 39.109 38.487 -0.014 0.000 1.068 117 N HN 0.943 nan 8.380 nan 0.000 0.510 118 E N -1.096 119.100 120.200 -0.006 0.000 2.429 118 E HA 0.253 4.603 4.350 0.000 0.000 0.276 118 E C -1.224 175.322 176.600 -0.090 0.000 0.953 118 E CA -0.816 55.541 56.400 -0.072 0.000 0.787 118 E CB 1.333 30.939 29.700 -0.156 0.000 1.307 118 E HN 0.001 nan 8.360 nan 0.000 0.458 119 H N 0.270 119.211 119.070 -0.214 0.000 2.582 119 H HA 0.288 4.844 4.556 0.000 0.000 0.345 119 H C -1.594 173.539 175.328 -0.326 0.000 1.104 119 H CA 0.159 56.106 56.048 -0.167 0.000 1.390 119 H CB 0.489 30.161 29.762 -0.150 0.000 1.461 119 H HN 0.386 nan 8.280 nan 0.000 0.551 120 Y N 3.209 123.080 120.300 -0.714 0.000 2.331 120 Y HA 0.250 4.800 4.550 0.000 0.000 0.334 120 Y C -0.436 175.137 175.900 -0.545 0.000 0.960 120 Y CA -0.719 57.102 58.100 -0.466 0.000 1.130 120 Y CB 1.126 39.376 38.460 -0.349 0.000 1.164 120 Y HN 0.715 nan 8.280 nan 0.000 0.458 121 H N 2.070 120.985 119.070 -0.258 0.000 2.547 121 H HA 0.715 5.272 4.556 0.000 0.000 0.342 121 H C -1.742 173.484 175.328 -0.169 0.000 1.048 121 H CA -0.957 55.007 56.048 -0.140 0.000 1.204 121 H CB 1.245 31.023 29.762 0.027 0.000 1.493 121 H HN 0.423 nan 8.280 nan 0.000 0.511 122 V N 9.099 128.687 119.914 -0.543 0.000 2.304 122 V HA 0.338 4.458 4.120 0.000 0.000 0.278 122 V C -2.327 173.451 176.094 -0.528 0.000 1.018 122 V CA -1.403 60.608 62.300 -0.482 0.000 0.814 122 V CB 1.058 32.670 31.823 -0.352 0.000 1.021 122 V HN 0.743 nan 8.190 nan 0.000 0.440 123 P HA 0.500 nan 4.420 nan 0.000 0.287 123 P C -1.195 175.789 177.300 -0.527 0.000 1.270 123 P CA -0.712 62.047 63.100 -0.569 0.000 0.844 123 P CB 2.654 34.027 31.700 -0.545 0.000 1.068 124 L N 2.809 123.727 121.223 -0.509 0.000 2.372 124 L HA 0.401 4.741 4.340 0.000 0.000 0.274 124 L C -1.035 175.629 176.870 -0.344 0.000 0.988 124 L CA -0.596 53.920 54.840 -0.541 0.000 0.833 124 L CB 1.025 42.465 42.059 -1.031 0.000 1.236 124 L HN 0.194 nan 8.230 nan 0.000 0.410 125 L N 6.035 127.165 121.223 -0.154 0.000 2.259 125 L HA 0.424 4.764 4.340 0.000 0.000 0.288 125 L C -0.670 176.196 176.870 -0.006 0.000 1.051 125 L CA -0.504 54.304 54.840 -0.053 0.000 0.824 125 L CB 1.214 43.303 42.059 0.051 0.000 1.206 125 L HN 0.501 nan 8.230 nan 0.000 0.429 126 L N 3.163 124.372 121.223 -0.023 0.000 2.307 126 L HA 0.612 4.952 4.340 0.000 0.000 0.284 126 L C -0.205 176.812 176.870 0.245 0.000 1.023 126 L CA 0.486 55.377 54.840 0.086 0.000 0.810 126 L CB 1.825 43.865 42.059 -0.031 0.000 1.231 126 L HN 0.494 nan 8.230 nan 0.000 0.423 127 S N 2.213 118.118 115.700 0.342 0.000 2.632 127 S HA 0.368 4.838 4.470 0.000 0.000 0.289 127 S C 0.402 175.185 174.600 0.306 0.000 1.115 127 S CA -0.596 57.805 58.200 0.336 0.000 0.889 127 S CB 1.972 65.320 63.200 0.246 0.000 1.116 127 S HN 0.710 nan 8.310 nan 0.000 0.486 128 Q N -0.285 119.506 119.800 -0.014 0.000 2.124 128 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 128 Q C -0.059 175.701 176.000 -0.401 0.000 0.977 128 Q CA 1.700 57.189 55.803 -0.524 0.000 0.850 128 Q CB -0.093 28.317 28.738 -0.547 0.000 0.901 128 Q HN 0.683 nan 8.270 nan 0.000 0.429 129 Y N -1.309 119.055 120.300 0.107 0.000 2.716 129 Y HA 0.481 5.031 4.550 0.000 0.000 0.260 129 Y C 0.323 176.434 175.900 0.353 0.000 1.141 129 Y CA -0.332 57.842 58.100 0.123 0.000 1.168 129 Y CB 1.435 39.845 38.460 -0.083 0.000 1.189 129 Y HN -0.048 nan 8.280 nan 0.000 0.549 130 G N -0.059 109.130 108.800 0.649 0.000 2.616 130 G HA2 0.497 4.457 3.960 0.000 0.000 0.294 130 G HA3 0.497 4.457 3.960 0.000 0.000 0.294 130 G C -2.017 173.110 174.900 0.379 0.000 1.489 130 G CA -0.806 44.578 45.100 0.474 0.000 0.836 130 G HN 0.059 nan 8.290 nan 0.000 0.527 131 Y N -1.692 118.649 120.300 0.068 0.000 2.656 131 Y HA 0.849 5.400 4.550 0.000 0.000 0.334 131 Y C -0.577 175.299 175.900 -0.040 0.000 1.179 131 Y CA -1.397 56.679 58.100 -0.040 0.000 1.050 131 Y CB 1.158 39.500 38.460 -0.195 0.000 1.308 131 Y HN 0.637 nan 8.280 nan 0.000 0.456 132 S N 0.635 116.436 115.700 0.168 0.000 2.570 132 S HA 0.810 5.280 4.470 0.000 0.000 0.286 132 S C -1.160 173.537 174.600 0.161 0.000 1.099 132 S CA -0.647 57.626 58.200 0.122 0.000 0.913 132 S CB 2.105 65.372 63.200 0.112 0.000 1.085 132 S HN 0.905 nan 8.310 nan 0.000 0.480 133 T N 1.388 116.047 114.554 0.174 0.000 2.843 133 T HA 0.795 5.145 4.350 0.000 0.000 0.302 133 T C -2.200 172.618 174.700 0.196 0.000 1.232 133 T CA -0.548 61.588 62.100 0.061 0.000 1.009 133 T CB 1.073 69.941 68.868 0.000 0.000 1.254 133 T HN 0.743 nan 8.240 nan 0.000 0.504 134 Y N -0.491 119.808 120.300 -0.001 0.000 2.774 134 Y HA 0.604 5.154 4.550 0.000 0.000 0.346 134 Y C -0.823 175.082 175.900 0.008 0.000 1.222 134 Y CA -1.468 56.643 58.100 0.018 0.000 1.088 134 Y CB 0.760 39.232 38.460 0.019 0.000 1.354 134 Y HN 0.736 nan 8.280 nan 0.000 0.455 135 R N 1.706 122.310 120.500 0.174 0.000 2.296 135 R HA 0.497 4.838 4.340 0.000 0.000 0.323 135 R C 0.369 176.774 176.300 0.175 0.000 1.067 135 R CA 0.184 56.334 56.100 0.083 0.000 0.946 135 R CB 0.203 30.572 30.300 0.115 0.000 0.991 135 R HN 1.057 nan 8.270 nan 0.000 0.448 136 G N 2.668 111.496 108.800 0.047 0.000 2.491 136 G HA2 0.083 4.043 3.960 0.000 0.000 0.238 136 G HA3 0.083 4.043 3.960 0.000 0.000 0.238 136 G C -0.568 174.466 174.900 0.223 0.000 1.277 136 G CA -0.460 44.781 45.100 0.234 0.000 0.851 136 G HN 0.648 nan 8.290 nan 0.000 0.573 137 S N 0.000 115.842 115.700 0.237 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.283 58.200 0.138 0.000 1.107 137 S CB 0.000 63.271 63.200 0.118 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517