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_A 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 0.000 175.298 175.328 -0.051 0.000 0.993 22 H CA 0.000 56.008 56.048 -0.066 0.000 1.023 22 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 23 M N 1.983 121.621 119.600 0.064 0.000 2.251 23 M HA 0.167 4.647 4.480 -0.000 0.000 0.343 23 M C 1.074 177.388 176.300 0.023 0.000 1.245 23 M CA 0.281 55.594 55.300 0.022 0.000 1.061 23 M CB -0.131 32.463 32.600 -0.009 0.000 1.723 23 M HN 0.365 nan 8.290 nan 0.000 0.449 24 A N 4.992 127.823 122.820 0.018 0.000 2.555 24 A HA 0.112 4.432 4.320 -0.000 0.000 0.233 24 A C 0.290 177.859 177.584 -0.025 0.000 1.060 24 A CA 0.374 52.424 52.037 0.022 0.000 0.759 24 A CB 0.196 19.201 19.000 0.009 0.000 0.995 24 A HN 0.833 nan 8.150 nan 0.000 0.506 25 Q N -0.500 119.284 119.800 -0.027 0.000 2.633 25 Q HA 0.274 4.614 4.340 -0.000 0.000 0.292 25 Q C 0.402 176.384 176.000 -0.029 0.000 1.089 25 Q CA -1.125 54.615 55.803 -0.104 0.000 0.811 25 Q CB 0.829 29.365 28.738 -0.337 0.000 1.472 25 Q HN 0.751 nan 8.270 nan 0.000 0.464 26 Q N 0.311 120.090 119.800 -0.036 0.000 2.124 26 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 26 Q C 0.137 176.153 176.000 0.026 0.000 0.977 26 Q CA 1.296 57.096 55.803 -0.005 0.000 0.850 26 Q CB -0.021 28.713 28.738 -0.007 0.000 0.901 26 Q HN 0.393 nan 8.270 nan 0.000 0.429 27 N N -0.189 118.549 118.700 0.064 0.000 2.361 27 N HA 0.130 4.869 4.740 -0.000 0.000 0.302 27 N C 0.269 175.902 175.510 0.205 0.000 1.074 27 N CA -0.131 52.988 53.050 0.114 0.000 0.850 27 N CB 1.584 40.160 38.487 0.148 0.000 1.228 27 N HN 0.028 nan 8.380 nan 0.000 0.491 28 I N 2.106 122.709 120.570 0.056 0.000 2.830 28 I HA -0.003 4.167 4.170 -0.000 0.000 0.263 28 I C -0.274 175.796 176.117 -0.078 0.000 1.230 28 I CA 0.722 62.011 61.300 -0.019 0.000 1.480 28 I CB 0.269 38.030 38.000 -0.398 0.000 1.095 28 I HN 0.389 nan 8.210 nan 0.000 0.455 29 L N 0.557 121.817 121.223 0.063 0.000 2.436 29 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 29 L C -0.667 176.285 176.870 0.136 0.000 0.974 29 L CA -0.162 54.691 54.840 0.021 0.000 0.826 29 L CB 1.891 44.092 42.059 0.235 0.000 1.291 29 L HN 0.079 nan 8.230 nan 0.000 0.406 30 S N 3.649 119.414 115.700 0.108 0.000 2.595 30 S HA 0.959 5.429 4.470 -0.000 0.000 0.281 30 S C -0.717 173.956 174.600 0.122 0.000 1.117 30 S CA -0.232 58.115 58.200 0.245 0.000 0.873 30 S CB 1.754 65.249 63.200 0.491 0.000 1.108 30 S HN 1.213 nan 8.310 nan 0.000 0.477 31 V N -1.244 118.729 119.914 0.099 0.000 3.078 31 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 31 V C -1.023 175.147 176.094 0.127 0.000 1.138 31 V CA -0.682 61.633 62.300 0.024 0.000 1.007 31 V CB 1.592 33.493 31.823 0.130 0.000 1.045 31 V HN 1.256 nan 8.190 nan 0.000 0.432 32 H N 2.024 121.043 119.070 -0.085 0.000 2.966 32 H HA 0.670 5.226 4.556 -0.000 0.000 0.347 32 H C -1.754 173.499 175.328 -0.125 0.000 1.048 32 H CA -0.940 55.088 56.048 -0.033 0.000 1.295 32 H CB 1.963 31.760 29.762 0.058 0.000 1.744 32 H HN 0.796 nan 8.280 nan 0.000 0.513 33 I N 6.852 127.438 120.570 0.026 0.000 2.362 33 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 33 I C -0.714 175.258 176.117 -0.242 0.000 0.994 33 I CA -0.675 60.486 61.300 -0.230 0.000 1.158 33 I CB 1.687 39.530 38.000 -0.262 0.000 1.315 33 I HN 0.330 nan 8.210 nan 0.000 0.451 34 L N 6.131 127.172 121.223 -0.303 0.000 2.305 34 L HA 0.384 4.723 4.340 -0.000 0.000 0.284 34 L C 0.202 177.007 176.870 -0.108 0.000 1.013 34 L CA -0.515 54.201 54.840 -0.207 0.000 0.819 34 L CB 1.199 43.118 42.059 -0.233 0.000 1.227 34 L HN 0.541 nan 8.230 nan 0.000 0.417 35 N N 3.142 121.816 118.700 -0.043 0.000 2.399 35 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 35 N C 0.646 176.204 175.510 0.080 0.000 1.160 35 N CA -0.041 53.040 53.050 0.051 0.000 0.946 35 N CB 1.113 39.674 38.487 0.123 0.000 1.156 35 N HN 0.561 nan 8.380 nan 0.000 0.489 36 Q N 2.298 122.155 119.800 0.095 0.000 2.488 36 Q HA -0.068 4.271 4.340 -0.000 0.000 0.211 36 Q C 0.727 176.789 176.000 0.103 0.000 0.967 36 Q CA 0.957 56.812 55.803 0.086 0.000 0.926 36 Q CB 0.295 29.086 28.738 0.088 0.000 0.992 36 Q HN 0.744 nan 8.270 nan 0.000 0.506 37 Q N -0.526 119.359 119.800 0.141 0.000 2.376 37 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 37 Q C 1.549 177.616 176.000 0.111 0.000 0.921 37 Q CA 1.433 57.314 55.803 0.131 0.000 0.911 37 Q CB 0.506 29.346 28.738 0.170 0.000 1.032 37 Q HN 0.429 nan 8.270 nan 0.000 0.510 38 T N -4.552 110.071 114.554 0.116 0.000 2.971 38 T HA 0.294 4.643 4.350 -0.000 0.000 0.252 38 T C 1.391 176.135 174.700 0.074 0.000 1.022 38 T CA 0.454 62.611 62.100 0.095 0.000 0.980 38 T CB 0.747 69.682 68.868 0.111 0.000 1.044 38 T HN 0.318 nan 8.240 nan 0.000 0.501 39 G N 1.884 110.725 108.800 0.069 0.000 2.160 39 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.251 39 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.251 39 G C -0.111 174.821 174.900 0.053 0.000 1.008 39 G CA 0.319 45.451 45.100 0.053 0.000 0.724 39 G HN 0.639 nan 8.290 nan 0.000 0.514 40 K N -0.528 119.908 120.400 0.061 0.000 2.400 40 K HA 0.590 4.910 4.320 -0.000 0.000 0.246 40 K C -2.755 173.879 176.600 0.057 0.000 0.995 40 K CA -2.201 54.124 56.287 0.063 0.000 0.840 40 K CB 1.542 34.084 32.500 0.070 0.000 1.293 40 K HN -0.073 nan 8.250 nan 0.000 0.445 41 P HA 0.080 nan 4.420 nan 0.000 0.269 41 P C -1.061 176.249 177.300 0.016 0.000 1.215 41 P CA -0.154 62.982 63.100 0.061 0.000 0.780 41 P CB 0.459 32.226 31.700 0.111 0.000 0.898 42 A N 2.114 124.881 122.820 -0.088 0.000 2.366 42 A HA 0.609 4.929 4.320 -0.000 0.000 0.322 42 A C 0.211 177.690 177.584 -0.174 0.000 1.397 42 A CA -0.372 51.505 52.037 -0.266 0.000 0.984 42 A CB -0.451 18.118 19.000 -0.718 0.000 1.149 42 A HN 0.544 nan 8.150 nan 0.000 0.540 43 A N 2.304 125.122 122.820 -0.002 0.000 2.279 43 A HA 0.606 4.925 4.320 -0.000 0.000 0.303 43 A C 0.600 178.217 177.584 0.055 0.000 1.108 43 A CA 0.297 52.351 52.037 0.028 0.000 0.830 43 A CB 0.080 19.115 19.000 0.059 0.000 1.106 43 A HN 1.198 nan 8.150 nan 0.000 0.493 44 D N -0.606 119.814 120.400 0.032 0.000 2.772 44 D HA -0.135 4.504 4.640 -0.000 0.000 0.233 44 D C -0.512 175.812 176.300 0.040 0.000 1.143 44 D CA 1.148 55.172 54.000 0.040 0.000 0.700 44 D CB -1.324 39.511 40.800 0.059 0.000 1.076 44 D HN 0.340 nan 8.370 nan 0.000 0.430 45 V N 0.895 120.800 119.914 -0.014 0.000 2.432 45 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 45 V C 1.143 177.225 176.094 -0.020 0.000 1.043 45 V CA -0.340 61.939 62.300 -0.036 0.000 0.925 45 V CB 1.752 33.472 31.823 -0.171 0.000 0.985 45 V HN 0.183 nan 8.190 nan 0.000 0.466 46 T N 5.060 119.606 114.554 -0.013 0.000 2.901 46 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 46 T C -0.193 174.467 174.700 -0.066 0.000 1.012 46 T CA -0.031 62.048 62.100 -0.035 0.000 1.135 46 T CB 0.852 69.702 68.868 -0.030 0.000 0.936 46 T HN 0.442 nan 8.240 nan 0.000 0.539 47 V N 3.809 123.657 119.914 -0.111 0.000 2.623 47 V HA 0.548 4.667 4.120 -0.000 0.000 0.304 47 V C 0.327 176.292 176.094 -0.215 0.000 1.054 47 V CA -1.104 61.063 62.300 -0.222 0.000 0.882 47 V CB 2.023 33.672 31.823 -0.291 0.000 1.002 47 V HN 1.080 nan 8.190 nan 0.000 0.424 48 T N 2.290 116.699 114.554 -0.241 0.000 2.945 48 T HA 0.861 5.210 4.350 -0.000 0.000 0.286 48 T C -0.914 173.648 174.700 -0.229 0.000 1.025 48 T CA -0.759 61.221 62.100 -0.200 0.000 1.039 48 T CB 2.046 70.816 68.868 -0.164 0.000 1.068 48 T HN 0.551 nan 8.240 nan 0.000 0.497 49 L N 0.868 121.970 121.223 -0.201 0.000 2.381 49 L HA 0.686 5.026 4.340 -0.000 0.000 0.274 49 L C -0.948 175.821 176.870 -0.168 0.000 0.988 49 L CA -0.353 54.365 54.840 -0.203 0.000 0.824 49 L CB 1.646 43.537 42.059 -0.279 0.000 1.263 49 L HN 0.909 nan 8.230 nan 0.000 0.410 50 E N 3.475 123.619 120.200 -0.094 0.000 2.312 50 E HA 0.470 4.819 4.350 -0.000 0.000 0.267 50 E C -1.544 175.161 176.600 0.175 0.000 0.894 50 E CA -1.049 55.364 56.400 0.022 0.000 0.773 50 E CB 2.584 32.303 29.700 0.031 0.000 1.241 50 E HN 0.445 nan 8.360 nan 0.000 0.432 51 K N 1.832 122.307 120.400 0.126 0.000 2.221 51 K HA 0.269 4.589 4.320 -0.000 0.000 0.258 51 K C -0.854 175.612 176.600 -0.224 0.000 0.944 51 K CA -0.709 55.487 56.287 -0.152 0.000 0.823 51 K CB 1.319 33.732 32.500 -0.145 0.000 1.113 51 K HN 0.300 nan 8.250 nan 0.000 0.431 52 K N 2.774 122.809 120.400 -0.609 0.000 2.339 52 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 52 K C -0.871 175.333 176.600 -0.660 0.000 1.050 52 K CA -0.166 55.472 56.287 -1.081 0.000 0.956 52 K CB 1.060 32.807 32.500 -1.254 0.000 0.990 52 K HN 0.706 nan 8.250 nan 0.000 0.475 53 A N 3.345 125.808 122.820 -0.595 0.000 3.184 53 A HA 0.326 4.646 4.320 -0.000 0.000 0.206 53 A C -0.994 176.392 177.584 -0.330 0.000 1.262 53 A CA -0.668 51.154 52.037 -0.358 0.000 0.891 53 A CB 0.318 19.173 19.000 -0.241 0.000 1.526 53 A HN 0.779 nan 8.150 nan 0.000 0.508 54 D N 1.368 121.637 120.400 -0.218 0.000 2.357 54 D HA 0.150 4.789 4.640 -0.000 0.000 0.265 54 D C 0.544 176.739 176.300 -0.176 0.000 1.334 54 D CA 1.084 54.981 54.000 -0.173 0.000 0.984 54 D CB 0.373 41.104 40.800 -0.115 0.000 1.077 54 D HN 0.661 nan 8.370 nan 0.000 0.514 55 N N 1.189 119.767 118.700 -0.204 0.000 2.805 55 N HA -0.200 4.539 4.740 -0.000 0.000 0.216 55 N C 0.560 175.952 175.510 -0.197 0.000 0.930 55 N CA 2.061 55.012 53.050 -0.164 0.000 1.376 55 N CB -0.958 37.475 38.487 -0.089 0.000 0.939 55 N HN 0.502 nan 8.380 nan 0.000 0.583 56 G N -2.465 106.189 108.800 -0.242 0.000 2.971 56 G HA2 0.598 4.558 3.960 -0.000 0.000 0.235 56 G HA3 0.598 4.558 3.960 -0.000 0.000 0.235 56 G C -1.303 173.319 174.900 -0.462 0.000 1.351 56 G CA -0.139 44.849 45.100 -0.187 0.000 1.039 56 G HN 0.183 nan 8.290 nan 0.000 0.563 57 W N -1.292 119.960 121.300 -0.080 0.000 3.032 57 W HA 0.609 5.269 4.660 -0.001 0.000 0.335 57 W C -0.946 175.517 176.519 -0.093 0.000 1.154 57 W CA -0.652 56.632 57.345 -0.101 0.000 1.204 57 W CB 2.117 31.517 29.460 -0.100 0.000 1.416 57 W HN 0.394 nan 8.180 nan 0.000 0.521 58 L N 2.405 123.696 121.223 0.114 0.000 2.341 58 L HA 0.501 4.840 4.340 -0.000 0.000 0.278 58 L C -0.278 176.609 176.870 0.027 0.000 1.005 58 L CA -0.768 54.093 54.840 0.035 0.000 0.818 58 L CB 1.686 43.732 42.059 -0.021 0.000 1.259 58 L HN 0.517 nan 8.230 nan 0.000 0.418 59 Q N 3.816 123.612 119.800 -0.006 0.000 2.294 59 Q HA 0.309 4.648 4.340 -0.000 0.000 0.257 59 Q C -0.234 175.715 176.000 -0.085 0.000 0.955 59 Q CA -0.127 55.647 55.803 -0.049 0.000 0.936 59 Q CB 1.052 29.758 28.738 -0.055 0.000 1.188 59 Q HN 0.965 nan 8.270 nan 0.000 0.420 60 L N 3.022 124.158 121.223 -0.146 0.000 2.354 60 L HA 0.286 4.626 4.340 -0.000 0.000 0.212 60 L C 0.451 177.197 176.870 -0.207 0.000 1.091 60 L CA 0.189 54.902 54.840 -0.213 0.000 0.828 60 L CB 0.160 41.974 42.059 -0.409 0.000 0.973 60 L HN 0.654 nan 8.230 nan 0.000 0.461 61 N N -1.903 116.682 118.700 -0.192 0.000 3.348 61 N HA 0.219 4.959 4.740 -0.000 0.000 0.233 61 N C -1.379 174.051 175.510 -0.132 0.000 1.440 61 N CA -0.298 52.661 53.050 -0.152 0.000 0.887 61 N CB 1.711 40.095 38.487 -0.171 0.000 1.410 61 N HN -0.206 nan 8.380 nan 0.000 0.502 62 T N 0.027 114.520 114.554 -0.101 0.000 2.993 62 T HA 0.896 5.245 4.350 -0.000 0.000 0.312 62 T C -1.800 172.858 174.700 -0.071 0.000 1.115 62 T CA 0.121 62.166 62.100 -0.093 0.000 1.027 62 T CB 0.574 69.395 68.868 -0.078 0.000 1.116 62 T HN 0.801 nan 8.240 nan 0.000 0.464 63 A N 3.704 126.482 122.820 -0.071 0.000 2.568 63 A HA 0.897 5.216 4.320 -0.000 0.000 0.291 63 A C -1.636 175.922 177.584 -0.043 0.000 1.159 63 A CA -0.944 51.065 52.037 -0.047 0.000 0.679 63 A CB 1.516 20.493 19.000 -0.039 0.000 1.285 63 A HN 0.739 nan 8.150 nan 0.000 0.428 64 K N 0.876 121.261 120.400 -0.025 0.000 2.324 64 K HA 0.571 4.890 4.320 -0.000 0.000 0.253 64 K C -0.459 176.136 176.600 -0.007 0.000 0.932 64 K CA -0.491 55.786 56.287 -0.016 0.000 0.799 64 K CB 1.980 34.477 32.500 -0.006 0.000 1.154 64 K HN 0.888 nan 8.250 nan 0.000 0.425 65 T N -0.610 113.941 114.554 -0.005 0.000 2.932 65 T HA 0.022 4.372 4.350 -0.000 0.000 0.312 65 T C 0.314 175.017 174.700 0.006 0.000 1.071 65 T CA -0.647 61.456 62.100 0.005 0.000 1.128 65 T CB 0.341 69.210 68.868 0.002 0.000 0.984 65 T HN 0.615 nan 8.240 nan 0.000 0.549 66 D N 1.333 121.737 120.400 0.007 0.000 2.440 66 D HA 0.117 4.757 4.640 -0.000 0.000 0.269 66 D C 1.453 177.761 176.300 0.013 0.000 1.249 66 D CA -0.814 53.190 54.000 0.006 0.000 1.055 66 D CB 0.477 41.276 40.800 -0.001 0.000 1.104 66 D HN 0.698 nan 8.370 nan 0.000 0.561 67 K N -1.123 119.285 120.400 0.014 0.000 2.360 67 K HA -0.142 4.178 4.320 -0.000 0.000 0.201 67 K C 0.020 176.636 176.600 0.026 0.000 1.046 67 K CA 1.228 57.528 56.287 0.022 0.000 0.945 67 K CB -0.225 32.286 32.500 0.019 0.000 0.750 67 K HN 0.261 nan 8.250 nan 0.000 0.464 68 D N 0.608 121.016 120.400 0.014 0.000 2.342 68 D HA 0.080 4.719 4.640 -0.000 0.000 0.221 68 D C 0.648 176.975 176.300 0.045 0.000 1.101 68 D CA 0.648 54.658 54.000 0.016 0.000 0.837 68 D CB 0.725 41.506 40.800 -0.032 0.000 0.938 68 D HN 0.502 nan 8.370 nan 0.000 0.508 69 G N 1.883 110.712 108.800 0.049 0.000 2.179 69 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 69 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 69 G C 0.294 175.266 174.900 0.120 0.000 1.010 69 G CA 0.077 45.227 45.100 0.084 0.000 0.736 69 G HN 0.299 nan 8.290 nan 0.000 0.513 70 R N -1.083 119.429 120.500 0.020 0.000 2.832 70 R HA 0.792 5.132 4.340 -0.000 0.000 0.271 70 R C -0.229 176.084 176.300 0.022 0.000 0.996 70 R CA -0.976 55.124 56.100 0.000 0.000 0.977 70 R CB 1.608 31.837 30.300 -0.119 0.000 1.168 70 R HN 0.171 nan 8.270 nan 0.000 0.482 71 I N 2.280 122.880 120.570 0.048 0.000 2.521 71 I HA 0.176 4.346 4.170 -0.000 0.000 0.277 71 I C 0.632 176.793 176.117 0.072 0.000 1.054 71 I CA -0.342 60.984 61.300 0.042 0.000 1.117 71 I CB 1.716 39.733 38.000 0.029 0.000 1.217 71 I HN 0.524 nan 8.210 nan 0.000 0.469 72 K N 3.758 124.191 120.400 0.055 0.000 2.217 72 K HA 0.125 4.444 4.320 -0.000 0.000 0.202 72 K C 0.780 177.446 176.600 0.110 0.000 1.051 72 K CA 0.699 57.029 56.287 0.072 0.000 0.952 72 K CB 0.275 32.785 32.500 0.017 0.000 0.736 72 K HN 0.589 nan 8.250 nan 0.000 0.453 73 A N 1.266 124.142 122.820 0.092 0.000 2.815 73 A HA 0.238 4.557 4.320 -0.000 0.000 0.318 73 A C 0.135 177.782 177.584 0.104 0.000 1.186 73 A CA -0.449 51.656 52.037 0.114 0.000 0.754 73 A CB 0.522 19.572 19.000 0.083 0.000 1.151 73 A HN 0.122 nan 8.150 nan 0.000 0.452 74 L N 1.634 122.931 121.223 0.124 0.000 2.307 74 L HA 0.252 4.591 4.340 -0.000 0.000 0.211 74 L C 0.838 177.754 176.870 0.077 0.000 1.099 74 L CA 0.567 55.449 54.840 0.069 0.000 0.816 74 L CB -0.234 41.844 42.059 0.032 0.000 0.952 74 L HN 0.741 nan 8.230 nan 0.000 0.455 75 W N 3.371 124.656 121.300 -0.025 0.000 2.216 75 W HA 0.208 4.868 4.660 -0.000 0.000 0.326 75 W C -1.901 174.605 176.519 -0.022 0.000 1.319 75 W CA -1.496 55.825 57.345 -0.040 0.000 1.213 75 W CB 0.472 29.899 29.460 -0.054 0.000 1.171 75 W HN 0.050 nan 8.180 nan 0.000 0.557 76 P HA -0.059 nan 4.420 nan 0.000 0.272 76 P C -0.477 176.929 177.300 0.177 0.000 1.240 76 P CA 0.346 63.469 63.100 0.038 0.000 0.791 76 P CB 0.676 32.340 31.700 -0.061 0.000 0.978 77 E N 1.780 122.046 120.200 0.111 0.000 2.053 77 E HA 0.042 4.391 4.350 -0.000 0.000 0.297 77 E C 0.167 176.834 176.600 0.112 0.000 1.173 77 E CA 0.519 56.985 56.400 0.109 0.000 1.219 77 E CB -0.448 29.290 29.700 0.064 0.000 1.103 77 E HN 0.440 nan 8.360 nan 0.000 0.476 78 Q N -0.614 119.291 119.800 0.175 0.000 2.565 78 Q HA 0.371 4.711 4.340 -0.000 0.000 0.294 78 Q C -0.556 175.544 176.000 0.168 0.000 1.005 78 Q CA -0.877 55.018 55.803 0.154 0.000 0.771 78 Q CB 1.031 29.864 28.738 0.158 0.000 1.486 78 Q HN -0.028 nan 8.270 nan 0.000 0.422 79 T N 1.382 116.005 114.554 0.114 0.000 2.834 79 T HA 0.402 4.751 4.350 -0.000 0.000 0.298 79 T C -0.172 174.594 174.700 0.110 0.000 0.966 79 T CA -0.116 62.023 62.100 0.066 0.000 1.141 79 T CB 0.468 69.363 68.868 0.045 0.000 0.905 79 T HN 0.551 nan 8.240 nan 0.000 0.535 80 A N 3.478 126.271 122.820 -0.045 0.000 2.279 80 A HA 0.768 5.088 4.320 -0.000 0.000 0.303 80 A C 0.674 178.237 177.584 -0.035 0.000 1.108 80 A CA -0.699 51.275 52.037 -0.104 0.000 0.830 80 A CB 0.540 18.994 19.000 -0.910 0.000 1.106 80 A HN 0.872 nan 8.150 nan 0.000 0.493 81 T N -1.728 112.880 114.554 0.090 0.000 2.906 81 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 81 T C 0.089 174.863 174.700 0.124 0.000 1.075 81 T CA 0.001 62.159 62.100 0.096 0.000 1.005 81 T CB 0.916 69.869 68.868 0.143 0.000 1.136 81 T HN 1.181 nan 8.240 nan 0.000 0.498 82 T N -0.751 113.836 114.554 0.056 0.000 2.860 82 T HA 0.646 4.995 4.350 -0.000 0.000 0.299 82 T C 0.864 175.605 174.700 0.070 0.000 1.045 82 T CA 0.219 62.331 62.100 0.021 0.000 1.071 82 T CB 0.298 69.166 68.868 0.000 0.000 0.985 82 T HN 1.964 nan 8.240 nan 0.000 0.537 83 G N 0.817 109.589 108.800 -0.046 0.000 2.346 83 G HA2 0.266 4.226 3.960 -0.000 0.000 0.294 83 G HA3 0.266 4.226 3.960 -0.000 0.000 0.294 83 G C -2.034 172.801 174.900 -0.110 0.000 1.294 83 G CA -0.893 44.174 45.100 -0.054 0.000 0.962 83 G HN 0.795 nan 8.290 nan 0.000 0.508 84 D N 0.122 120.402 120.400 -0.199 0.000 2.210 84 D HA 0.698 5.338 4.640 -0.000 0.000 0.249 84 D C -0.588 175.395 176.300 -0.528 0.000 1.078 84 D CA 0.510 54.412 54.000 -0.164 0.000 0.875 84 D CB 1.227 41.987 40.800 -0.066 0.000 1.175 84 D HN 0.318 nan 8.370 nan 0.000 0.440 85 Y N 0.108 120.237 120.300 -0.286 0.000 2.669 85 Y HA 0.533 5.083 4.550 -0.000 0.000 0.335 85 Y C 0.192 175.832 175.900 -0.434 0.000 1.116 85 Y CA -1.112 56.782 58.100 -0.342 0.000 1.081 85 Y CB 1.928 39.999 38.460 -0.647 0.000 1.297 85 Y HN 0.123 nan 8.280 nan 0.000 0.484 86 R N 1.088 121.492 120.500 -0.160 0.000 2.535 86 R HA 0.692 5.031 4.340 -0.000 0.000 0.274 86 R C -2.227 173.997 176.300 -0.126 0.000 1.090 86 R CA -0.759 55.203 56.100 -0.231 0.000 0.930 86 R CB 1.682 31.599 30.300 -0.637 0.000 1.223 86 R HN 0.581 nan 8.270 nan 0.000 0.441 87 V N 1.274 121.181 119.914 -0.012 0.000 2.483 87 V HA 0.731 4.850 4.120 -0.000 0.000 0.295 87 V C -0.600 175.293 176.094 -0.334 0.000 1.035 87 V CA -0.678 61.502 62.300 -0.200 0.000 0.896 87 V CB 1.800 33.455 31.823 -0.281 0.000 0.986 87 V HN 0.408 nan 8.190 nan 0.000 0.447 88 V N 4.979 124.654 119.914 -0.399 0.000 2.350 88 V HA 0.477 4.596 4.120 -0.000 0.000 0.285 88 V C -0.591 175.300 176.094 -0.337 0.000 1.014 88 V CA -0.228 61.895 62.300 -0.295 0.000 0.831 88 V CB 1.003 32.695 31.823 -0.219 0.000 1.000 88 V HN 0.772 nan 8.190 nan 0.000 0.433 89 F N 4.280 124.135 119.950 -0.159 0.000 2.424 89 F HA 0.414 4.941 4.527 -0.001 0.000 0.356 89 F C 1.190 176.900 175.800 -0.150 0.000 1.110 89 F CA -0.607 57.291 58.000 -0.170 0.000 1.161 89 F CB 1.097 39.960 39.000 -0.227 0.000 1.115 89 F HN 0.273 nan 8.300 nan 0.000 0.507 90 K N 2.863 123.280 120.400 0.027 0.000 2.751 90 K HA 0.071 4.391 4.320 -0.000 0.000 0.252 90 K C 1.199 177.814 176.600 0.026 0.000 1.277 90 K CA 0.076 56.370 56.287 0.011 0.000 1.226 90 K CB -0.479 32.017 32.500 -0.007 0.000 1.658 90 K HN 0.712 nan 8.250 nan 0.000 0.303 91 T N -3.506 111.059 114.554 0.017 0.000 3.023 91 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 91 T C 1.955 176.727 174.700 0.121 0.000 1.093 91 T CA 0.867 62.959 62.100 -0.013 0.000 1.129 91 T CB 0.080 68.895 68.868 -0.088 0.000 0.899 91 T HN 0.349 nan 8.240 nan 0.000 0.491 92 G N 1.671 110.562 108.800 0.150 0.000 2.402 92 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 92 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 92 G C 1.310 176.303 174.900 0.155 0.000 1.162 92 G CA 0.794 46.009 45.100 0.192 0.000 0.777 92 G HN 0.433 nan 8.290 nan 0.000 0.539 93 D N -0.555 119.904 120.400 0.099 0.000 2.144 93 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 93 D C 1.912 178.256 176.300 0.073 0.000 0.978 93 D CA 0.611 54.654 54.000 0.072 0.000 0.833 93 D CB -0.370 40.459 40.800 0.049 0.000 0.961 93 D HN 0.374 nan 8.370 nan 0.000 0.470 94 Y N 0.591 120.846 120.300 -0.076 0.000 2.128 94 Y HA -0.247 4.302 4.550 -0.000 0.000 0.284 94 Y C 2.000 177.822 175.900 -0.130 0.000 1.154 94 Y CA 1.561 59.560 58.100 -0.167 0.000 1.149 94 Y CB -0.664 37.591 38.460 -0.342 0.000 0.976 94 Y HN -0.079 nan 8.280 nan 0.000 0.505 95 F N 0.128 120.046 119.950 -0.053 0.000 2.187 95 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 95 F C 2.324 178.058 175.800 -0.111 0.000 1.091 95 F CA 1.037 58.953 58.000 -0.140 0.000 1.308 95 F CB -0.202 38.794 39.000 -0.006 0.000 1.030 95 F HN -0.128 nan 8.300 nan 0.000 0.487 96 K N 0.606 121.087 120.400 0.135 0.000 2.147 96 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 96 K C 1.700 178.310 176.600 0.017 0.000 1.049 96 K CA 1.209 57.535 56.287 0.065 0.000 0.936 96 K CB -0.159 32.376 32.500 0.057 0.000 0.722 96 K HN 0.227 nan 8.250 nan 0.000 0.446 97 K N 0.630 121.018 120.400 -0.020 0.000 2.362 97 K HA -0.137 4.183 4.320 -0.000 0.000 0.200 97 K C 1.428 177.995 176.600 -0.055 0.000 1.046 97 K CA 1.013 57.275 56.287 -0.042 0.000 0.952 97 K CB 0.116 32.578 32.500 -0.063 0.000 0.753 97 K HN 0.240 nan 8.250 nan 0.000 0.466 98 Q N 0.166 119.926 119.800 -0.066 0.000 2.247 98 Q HA 0.060 4.400 4.340 -0.000 0.000 0.204 98 Q C -0.373 175.624 176.000 -0.005 0.000 0.872 98 Q CA -0.250 55.523 55.803 -0.049 0.000 0.951 98 Q CB 0.396 29.088 28.738 -0.076 0.000 1.099 98 Q HN 0.204 nan 8.270 nan 0.000 0.501 99 N N 0.543 119.246 118.700 0.006 0.000 2.754 99 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 99 N C -1.514 174.008 175.510 0.020 0.000 1.093 99 N CA 0.496 53.555 53.050 0.014 0.000 0.699 99 N CB -1.120 37.371 38.487 0.008 0.000 1.016 99 N HN 0.250 nan 8.380 nan 0.000 0.552 100 L N 0.267 121.512 121.223 0.036 0.000 2.334 100 L HA 0.460 4.799 4.340 -0.000 0.000 0.276 100 L C 0.705 177.565 176.870 -0.018 0.000 1.014 100 L CA -0.861 53.981 54.840 0.004 0.000 0.815 100 L CB 1.587 43.647 42.059 0.002 0.000 1.268 100 L HN 0.152 nan 8.230 nan 0.000 0.428 101 E N 1.028 121.191 120.200 -0.061 0.000 2.318 101 E HA 0.480 4.830 4.350 -0.000 0.000 0.265 101 E C -0.823 175.602 176.600 -0.291 0.000 1.069 101 E CA -0.357 55.997 56.400 -0.076 0.000 0.893 101 E CB 1.979 31.687 29.700 0.013 0.000 1.076 101 E HN 0.409 nan 8.360 nan 0.000 0.414 102 S N 0.857 116.396 115.700 -0.267 0.000 2.546 102 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 102 S C -0.455 173.953 174.600 -0.320 0.000 1.121 102 S CA -0.668 57.270 58.200 -0.436 0.000 0.887 102 S CB 0.755 63.918 63.200 -0.061 0.000 1.094 102 S HN 0.555 nan 8.310 nan 0.000 0.474 103 F N 3.491 122.999 119.950 -0.737 0.000 2.325 103 F HA 0.403 4.930 4.527 -0.000 0.000 0.299 103 F C -0.250 175.159 175.800 -0.651 0.000 1.090 103 F CA 0.055 57.647 58.000 -0.680 0.000 1.392 103 F CB -0.010 38.455 39.000 -0.892 0.000 1.053 103 F HN 0.511 nan 8.300 nan 0.000 0.521 104 F N 2.225 122.146 119.950 -0.048 0.000 2.388 104 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 104 F C -1.303 174.471 175.800 -0.044 0.000 1.122 104 F CA -2.451 55.492 58.000 -0.096 0.000 1.056 104 F CB 0.417 39.427 39.000 0.016 0.000 1.155 104 F HN -0.247 nan 8.300 nan 0.000 0.461 105 P HA -0.129 nan 4.420 nan 0.000 0.220 105 P C -0.449 176.890 177.300 0.066 0.000 1.148 105 P CA 1.338 64.468 63.100 0.049 0.000 0.803 105 P CB 0.387 32.089 31.700 0.003 0.000 0.782 106 E N -1.386 118.854 120.200 0.067 0.000 2.409 106 E HA 0.516 4.866 4.350 -0.000 0.000 0.280 106 E C -1.385 175.207 176.600 -0.013 0.000 1.079 106 E CA -0.944 55.471 56.400 0.025 0.000 0.840 106 E CB 0.661 30.355 29.700 -0.009 0.000 1.309 106 E HN -0.161 nan 8.360 nan 0.000 0.447 107 I N 1.942 122.468 120.570 -0.073 0.000 2.437 107 I HA 0.338 4.507 4.170 -0.000 0.000 0.279 107 I C -2.373 173.721 176.117 -0.038 0.000 1.028 107 I CA -2.116 59.066 61.300 -0.196 0.000 1.142 107 I CB 1.807 39.453 38.000 -0.590 0.000 1.266 107 I HN 0.288 nan 8.210 nan 0.000 0.461 108 P HA 0.270 nan 4.420 nan 0.000 0.290 108 P C -0.821 176.495 177.300 0.028 0.000 1.276 108 P CA -0.384 62.684 63.100 -0.053 0.000 0.808 108 P CB 2.294 33.920 31.700 -0.123 0.000 0.966 109 V N 3.414 123.375 119.914 0.078 0.000 2.409 109 V HA 0.289 4.409 4.120 -0.000 0.000 0.290 109 V C 0.280 176.509 176.094 0.225 0.000 1.017 109 V CA -0.542 61.868 62.300 0.184 0.000 0.841 109 V CB 1.392 33.383 31.823 0.280 0.000 1.003 109 V HN 0.560 nan 8.190 nan 0.000 0.426 110 E N 4.756 125.066 120.200 0.184 0.000 2.197 110 E HA 0.693 5.043 4.350 -0.000 0.000 0.281 110 E C -1.217 175.571 176.600 0.314 0.000 0.995 110 E CA -0.456 56.038 56.400 0.157 0.000 0.808 110 E CB 1.174 30.945 29.700 0.117 0.000 1.093 110 E HN 0.590 nan 8.360 nan 0.000 0.394 111 F N 1.055 121.115 119.950 0.182 0.000 2.685 111 F HA 0.508 5.035 4.527 -0.000 0.000 0.315 111 F C -1.266 174.688 175.800 0.257 0.000 1.126 111 F CA -1.295 56.823 58.000 0.195 0.000 0.950 111 F CB 1.037 40.125 39.000 0.148 0.000 1.360 111 F HN 0.391 nan 8.300 nan 0.000 0.469 112 H N 1.117 120.385 119.070 0.331 0.000 2.469 112 H HA 0.684 5.239 4.556 -0.000 0.000 0.342 112 H C -1.446 174.031 175.328 0.249 0.000 1.115 112 H CA -0.816 55.360 56.048 0.213 0.000 1.204 112 H CB 1.463 31.323 29.762 0.162 0.000 1.492 112 H HN 0.737 nan 8.280 nan 0.000 0.499 113 I N 5.333 125.654 120.570 -0.414 0.000 2.354 113 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 113 I C 0.271 176.119 176.117 -0.449 0.000 1.007 113 I CA -0.529 60.517 61.300 -0.424 0.000 1.167 113 I CB 1.196 38.882 38.000 -0.524 0.000 1.320 113 I HN 0.754 nan 8.210 nan 0.000 0.458 114 N N 5.724 124.373 118.700 -0.084 0.000 2.250 114 N HA 0.067 4.807 4.740 -0.000 0.000 0.190 114 N C -0.142 175.424 175.510 0.093 0.000 1.116 114 N CA -0.079 53.006 53.050 0.058 0.000 0.881 114 N CB 0.663 39.312 38.487 0.269 0.000 1.006 114 N HN 0.441 nan 8.380 nan 0.000 0.491 115 K N 0.811 121.293 120.400 0.136 0.000 2.578 115 K HA 0.239 4.559 4.320 -0.000 0.000 0.250 115 K C 0.352 177.015 176.600 0.105 0.000 0.955 115 K CA -0.546 55.808 56.287 0.111 0.000 0.825 115 K CB 2.905 35.476 32.500 0.118 0.000 1.151 115 K HN -0.098 nan 8.250 nan 0.000 0.432 116 V N -0.591 119.326 119.914 0.005 0.000 3.623 116 V HA 0.010 4.129 4.120 -0.000 0.000 0.271 116 V C 0.612 176.682 176.094 -0.040 0.000 1.248 116 V CA 0.785 63.040 62.300 -0.074 0.000 1.156 116 V CB -0.618 31.125 31.823 -0.133 0.000 0.870 116 V HN 0.696 nan 8.190 nan 0.000 0.453 117 N N 1.437 120.142 118.700 0.007 0.000 2.268 117 N HA 0.148 4.887 4.740 -0.000 0.000 0.204 117 N C 0.335 175.855 175.510 0.017 0.000 1.124 117 N CA 0.062 53.114 53.050 0.004 0.000 0.838 117 N CB 0.363 38.853 38.487 0.005 0.000 0.994 117 N HN 0.865 nan 8.380 nan 0.000 0.489 118 E N -0.710 119.510 120.200 0.033 0.000 2.423 118 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 118 E C -1.242 175.347 176.600 -0.019 0.000 0.948 118 E CA -0.864 55.529 56.400 -0.011 0.000 0.802 118 E CB 1.175 30.829 29.700 -0.076 0.000 1.339 118 E HN 0.026 nan 8.360 nan 0.000 0.445 119 H N -0.366 118.603 119.070 -0.170 0.000 2.472 119 H HA 0.358 4.914 4.556 -0.000 0.000 0.335 119 H C -1.664 173.438 175.328 -0.377 0.000 1.136 119 H CA -0.374 55.597 56.048 -0.128 0.000 1.264 119 H CB 0.776 30.504 29.762 -0.058 0.000 1.486 119 H HN 0.402 nan 8.280 nan 0.000 0.517 120 Y N 2.913 122.747 120.300 -0.776 0.000 2.326 120 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 120 Y C -0.483 175.074 175.900 -0.571 0.000 0.962 120 Y CA -0.757 57.008 58.100 -0.559 0.000 1.167 120 Y CB 0.963 39.164 38.460 -0.432 0.000 1.148 120 Y HN 0.694 nan 8.280 nan 0.000 0.463 121 H N 2.260 121.167 119.070 -0.271 0.000 2.539 121 H HA 0.713 5.269 4.556 -0.000 0.000 0.332 121 H C -1.590 173.640 175.328 -0.164 0.000 1.031 121 H CA -0.940 55.045 56.048 -0.105 0.000 1.206 121 H CB 1.160 30.967 29.762 0.076 0.000 1.446 121 H HN 0.431 nan 8.280 nan 0.000 0.496 122 V N 8.898 128.498 119.914 -0.523 0.000 2.305 122 V HA 0.310 4.430 4.120 -0.000 0.000 0.275 122 V C -2.357 173.422 176.094 -0.526 0.000 1.020 122 V CA -1.534 60.479 62.300 -0.480 0.000 0.811 122 V CB 0.851 32.477 31.823 -0.328 0.000 1.031 122 V HN 0.767 nan 8.190 nan 0.000 0.439 123 P HA 0.488 nan 4.420 nan 0.000 0.279 123 P C -1.057 175.906 177.300 -0.561 0.000 1.252 123 P CA -0.606 62.128 63.100 -0.610 0.000 0.811 123 P CB 1.236 32.572 31.700 -0.607 0.000 1.035 124 L N 2.215 123.138 121.223 -0.500 0.000 2.404 124 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 124 L C -1.513 175.165 176.870 -0.320 0.000 0.980 124 L CA -0.299 54.229 54.840 -0.521 0.000 0.836 124 L CB 0.892 42.335 42.059 -1.026 0.000 1.238 124 L HN 0.162 nan 8.230 nan 0.000 0.408 125 L N 5.917 127.061 121.223 -0.132 0.000 2.259 125 L HA 0.431 4.770 4.340 -0.000 0.000 0.288 125 L C -0.634 176.234 176.870 -0.002 0.000 1.051 125 L CA -0.519 54.294 54.840 -0.044 0.000 0.824 125 L CB 1.197 43.285 42.059 0.049 0.000 1.206 125 L HN 0.508 nan 8.230 nan 0.000 0.429 126 L N 3.195 124.406 121.223 -0.020 0.000 2.307 126 L HA 0.611 4.950 4.340 -0.000 0.000 0.284 126 L C -0.201 176.808 176.870 0.231 0.000 1.023 126 L CA 0.518 55.404 54.840 0.077 0.000 0.810 126 L CB 1.791 43.824 42.059 -0.043 0.000 1.231 126 L HN 0.511 nan 8.230 nan 0.000 0.423 127 S N 2.243 118.134 115.700 0.319 0.000 2.627 127 S HA 0.363 4.833 4.470 -0.000 0.000 0.283 127 S C 0.360 175.127 174.600 0.278 0.000 1.127 127 S CA -0.599 57.784 58.200 0.305 0.000 0.863 127 S CB 1.999 65.335 63.200 0.227 0.000 1.121 127 S HN 0.712 nan 8.310 nan 0.000 0.479 128 Q N -0.237 119.538 119.800 -0.041 0.000 2.124 128 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 128 Q C -0.003 175.777 176.000 -0.366 0.000 0.977 128 Q CA 1.662 57.180 55.803 -0.476 0.000 0.850 128 Q CB -0.085 28.285 28.738 -0.614 0.000 0.901 128 Q HN 0.690 nan 8.270 nan 0.000 0.429 129 Y N -1.257 119.127 120.300 0.140 0.000 2.706 129 Y HA 0.465 5.014 4.550 -0.000 0.000 0.255 129 Y C 0.374 176.503 175.900 0.382 0.000 1.163 129 Y CA -0.328 57.878 58.100 0.177 0.000 1.174 129 Y CB 1.473 39.914 38.460 -0.031 0.000 1.200 129 Y HN -0.048 nan 8.280 nan 0.000 0.544 130 G N -0.119 109.047 108.800 0.610 0.000 2.616 130 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 130 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 130 G C -2.035 173.070 174.900 0.342 0.000 1.489 130 G CA -0.791 44.577 45.100 0.447 0.000 0.836 130 G HN 0.046 nan 8.290 nan 0.000 0.527 131 Y N -1.611 118.712 120.300 0.039 0.000 2.656 131 Y HA 0.844 5.393 4.550 -0.001 0.000 0.334 131 Y C -0.634 175.232 175.900 -0.056 0.000 1.179 131 Y CA -1.424 56.642 58.100 -0.057 0.000 1.050 131 Y CB 1.130 39.471 38.460 -0.198 0.000 1.308 131 Y HN 0.637 nan 8.280 nan 0.000 0.456 132 S N 0.746 116.543 115.700 0.161 0.000 2.548 132 S HA 0.805 5.275 4.470 -0.000 0.000 0.286 132 S C -1.149 173.563 174.600 0.188 0.000 1.098 132 S CA -0.674 57.597 58.200 0.119 0.000 0.930 132 S CB 2.064 65.325 63.200 0.102 0.000 1.070 132 S HN 0.899 nan 8.310 nan 0.000 0.480 133 T N 1.458 116.136 114.554 0.206 0.000 2.868 133 T HA 0.798 5.148 4.350 -0.000 0.000 0.306 133 T C -2.124 172.721 174.700 0.243 0.000 1.224 133 T CA -0.539 61.625 62.100 0.106 0.000 1.012 133 T CB 1.027 69.913 68.868 0.031 0.000 1.221 133 T HN 0.745 nan 8.240 nan 0.000 0.499 134 Y N -0.387 119.910 120.300 -0.005 0.000 2.814 134 Y HA 0.613 5.163 4.550 -0.001 0.000 0.348 134 Y C -0.953 174.943 175.900 -0.008 0.000 1.245 134 Y CA -1.484 56.624 58.100 0.013 0.000 1.086 134 Y CB 0.788 39.261 38.460 0.022 0.000 1.373 134 Y HN 0.698 nan 8.280 nan 0.000 0.451 135 R N 1.589 122.195 120.500 0.177 0.000 2.216 135 R HA 0.600 4.940 4.340 -0.000 0.000 0.332 135 R C 0.182 176.630 176.300 0.247 0.000 1.056 135 R CA -0.005 56.132 56.100 0.061 0.000 0.901 135 R CB 0.501 30.834 30.300 0.055 0.000 1.039 135 R HN 1.022 nan 8.270 nan 0.000 0.456 136 G N 1.735 110.624 108.800 0.149 0.000 2.588 136 G HA2 0.257 4.217 3.960 -0.000 0.000 0.281 136 G HA3 0.257 4.217 3.960 -0.000 0.000 0.281 136 G C -0.560 174.562 174.900 0.371 0.000 1.236 136 G CA -0.531 44.799 45.100 0.383 0.000 0.969 136 G HN 0.723 nan 8.290 nan 0.000 0.504 137 S N 0.000 115.901 115.700 0.335 0.000 2.498 137 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 137 S CA 0.000 58.362 58.200 0.270 0.000 1.107 137 S CB 0.000 63.278 63.200 0.130 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517