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 1ic8_1_B DATA FIRST_RESID 85 DATA SEQUENCE ILKELENLSP EEAAHQKAVV ETLLQEDPWR VAKMVKSYLQ QHNIPQREVV DATA SEQUENCE DTTGLNQSHL SQHLNKGTPM KTQKRAALYT WYVRKQREVA QQFTHXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXRNRF KWGPASQQIL FQAYERQKNP SKEERETLVE DATA SEQUENCE ECNRAECIQR GVSPSQAQGL GSNLVTEVRV YNWFANRRKE EAFR 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 85 I HA 0.000 nan 4.170 nan 0.000 0.288 85 I C 0.000 176.107 176.117 -0.017 0.000 1.063 85 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 85 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 86 L N 0.263 121.473 121.223 -0.021 0.000 2.482 86 L HA 0.431 4.765 4.340 -0.010 0.000 0.273 86 L C -0.111 176.742 176.870 -0.028 0.000 1.228 86 L CA 0.048 54.868 54.840 -0.033 0.000 0.827 86 L CB 0.427 42.466 42.059 -0.033 0.000 1.099 86 L HN 0.329 nan 8.230 nan 0.000 0.494 87 K N 0.875 121.254 120.400 -0.035 0.000 2.123 87 K HA 0.374 4.688 4.320 -0.010 0.000 0.248 87 K C -0.502 176.079 176.600 -0.032 0.000 0.969 87 K CA -0.442 55.826 56.287 -0.031 0.000 0.882 87 K CB 1.495 33.974 32.500 -0.033 0.000 1.080 87 K HN 0.659 nan 8.250 nan 0.000 0.441 88 E N 2.027 122.209 120.200 -0.029 0.000 3.918 88 E HA 0.139 4.483 4.350 -0.010 0.000 0.183 88 E C -0.768 175.813 176.600 -0.032 0.000 1.021 88 E CA 0.061 56.442 56.400 -0.031 0.000 1.431 88 E CB 0.047 29.730 29.700 -0.027 0.000 1.140 88 E HN 0.401 nan 8.360 nan 0.000 0.435 89 L N 1.109 122.313 121.223 -0.032 0.000 3.084 89 L HA 0.058 4.392 4.340 -0.010 0.000 0.266 89 L C 1.121 177.970 176.870 -0.034 0.000 1.149 89 L CA 1.134 55.956 54.840 -0.030 0.000 0.931 89 L CB -0.296 41.745 42.059 -0.029 0.000 1.211 89 L HN 0.240 nan 8.230 nan 0.000 0.428 90 E N -2.273 117.904 120.200 -0.037 0.000 2.679 90 E HA 0.007 4.351 4.350 -0.010 0.000 0.221 90 E C 1.585 178.162 176.600 -0.039 0.000 0.928 90 E CA 0.066 56.441 56.400 -0.040 0.000 1.296 90 E CB -0.063 29.608 29.700 -0.048 0.000 1.235 90 E HN 0.187 nan 8.360 nan 0.000 0.622 91 N N 0.267 118.946 118.700 -0.036 0.000 2.111 91 N HA -0.195 4.538 4.740 -0.010 0.000 0.197 91 N C 0.435 175.927 175.510 -0.031 0.000 1.011 91 N CA 1.330 54.359 53.050 -0.034 0.000 0.880 91 N CB -0.059 38.411 38.487 -0.028 0.000 1.031 91 N HN 0.224 nan 8.380 nan 0.000 0.444 92 L N 0.536 121.742 121.223 -0.028 0.000 2.828 92 L HA 0.383 4.716 4.340 -0.010 0.000 0.233 92 L C -0.318 176.534 176.870 -0.029 0.000 1.250 92 L CA -0.236 54.589 54.840 -0.025 0.000 1.125 92 L CB -0.108 41.940 42.059 -0.019 0.000 1.432 92 L HN 0.010 nan 8.230 nan 0.000 0.444 93 S N 1.438 117.117 115.700 -0.036 0.000 2.585 93 S HA 0.527 4.991 4.470 -0.010 0.000 0.277 93 S C -1.628 172.945 174.600 -0.046 0.000 1.241 93 S CA -1.121 57.052 58.200 -0.044 0.000 1.041 93 S CB 1.254 64.421 63.200 -0.054 0.000 0.987 93 S HN 0.350 nan 8.310 nan 0.000 0.512 94 P HA -0.075 nan 4.420 nan 0.000 0.212 94 P C 1.316 178.573 177.300 -0.071 0.000 1.180 94 P CA 1.025 64.096 63.100 -0.049 0.000 0.906 94 P CB 0.065 31.737 31.700 -0.047 0.000 0.782 95 E N -0.076 120.061 120.200 -0.104 0.000 2.023 95 E HA -0.245 4.098 4.350 -0.010 0.000 0.196 95 E C 2.033 178.515 176.600 -0.198 0.000 1.003 95 E CA 1.304 57.594 56.400 -0.184 0.000 0.809 95 E CB -0.945 28.619 29.700 -0.226 0.000 0.755 95 E HN 0.249 nan 8.360 nan 0.000 0.449 96 E N 1.178 121.294 120.200 -0.139 0.000 2.108 96 E HA -0.235 4.109 4.350 -0.010 0.000 0.203 96 E C 1.855 178.437 176.600 -0.030 0.000 1.022 96 E CA 1.982 58.334 56.400 -0.080 0.000 0.823 96 E CB -0.362 29.303 29.700 -0.059 0.000 0.744 96 E HN 0.249 nan 8.360 nan 0.000 0.456 97 A N 0.445 123.246 122.820 -0.032 0.000 1.872 97 A HA 0.123 4.437 4.320 -0.010 0.000 0.214 97 A C 2.475 180.067 177.584 0.013 0.000 1.187 97 A CA 1.931 53.962 52.037 -0.009 0.000 0.614 97 A CB -1.099 17.893 19.000 -0.013 0.000 0.826 97 A HN 0.405 nan 8.150 nan 0.000 0.442 98 A N -0.451 122.366 122.820 -0.004 0.000 1.896 98 A HA -0.314 4.000 4.320 -0.010 0.000 0.220 98 A C 1.996 179.640 177.584 0.101 0.000 1.206 98 A CA 2.089 54.138 52.037 0.020 0.000 0.647 98 A CB -1.306 17.679 19.000 -0.025 0.000 0.828 98 A HN 0.769 nan 8.150 nan 0.000 0.455 99 H N -1.020 118.037 119.070 -0.021 0.000 2.387 99 H HA -0.153 4.397 4.556 -0.010 0.000 0.299 99 H C 2.505 177.817 175.328 -0.026 0.000 1.099 99 H CA 1.323 57.356 56.048 -0.025 0.000 1.315 99 H CB 0.051 29.793 29.762 -0.034 0.000 1.380 99 H HN 0.675 nan 8.280 nan 0.000 0.513 100 Q N 0.740 120.599 119.800 0.098 0.000 2.030 100 Q HA -0.195 4.139 4.340 -0.010 0.000 0.204 100 Q C 2.311 178.335 176.000 0.040 0.000 0.986 100 Q CA 1.334 57.157 55.803 0.033 0.000 0.843 100 Q CB -0.106 28.637 28.738 0.009 0.000 0.904 100 Q HN 0.328 nan 8.270 nan 0.000 0.420 101 K N 0.414 120.842 120.400 0.047 0.000 2.160 101 K HA -0.188 4.126 4.320 -0.010 0.000 0.206 101 K C 1.950 178.581 176.600 0.051 0.000 1.047 101 K CA 1.205 57.521 56.287 0.048 0.000 0.930 101 K CB -0.099 32.426 32.500 0.041 0.000 0.720 101 K HN 0.213 nan 8.250 nan 0.000 0.450 102 A N 0.499 123.349 122.820 0.050 0.000 1.897 102 A HA -0.079 4.234 4.320 -0.010 0.000 0.215 102 A C 2.217 179.810 177.584 0.015 0.000 1.181 102 A CA 1.441 53.499 52.037 0.035 0.000 0.620 102 A CB -0.739 18.284 19.000 0.037 0.000 0.821 102 A HN 0.252 nan 8.150 nan 0.000 0.443 103 V N -0.431 119.480 119.914 -0.004 0.000 2.261 103 V HA -0.218 3.896 4.120 -0.010 0.000 0.246 103 V C 2.433 178.543 176.094 0.026 0.000 1.047 103 V CA 2.189 64.477 62.300 -0.021 0.000 1.015 103 V CB -1.908 29.882 31.823 -0.055 0.000 0.642 103 V HN 0.642 nan 8.190 nan 0.000 0.446 104 V N -0.734 119.226 119.914 0.077 0.000 2.392 104 V HA -0.241 3.873 4.120 -0.010 0.000 0.249 104 V C 2.621 178.820 176.094 0.175 0.000 1.059 104 V CA 2.572 64.980 62.300 0.181 0.000 1.051 104 V CB -1.300 30.642 31.823 0.199 0.000 0.658 104 V HN 0.611 nan 8.190 nan 0.000 0.455 105 E N 0.881 121.143 120.200 0.104 0.000 2.204 105 E HA -0.123 4.221 4.350 -0.010 0.000 0.195 105 E C 2.038 178.680 176.600 0.070 0.000 0.990 105 E CA 1.983 58.433 56.400 0.084 0.000 0.821 105 E CB -0.552 29.182 29.700 0.056 0.000 0.750 105 E HN 0.756 nan 8.360 nan 0.000 0.477 106 T N -0.178 114.403 114.554 0.046 0.000 2.781 106 T HA 0.030 4.374 4.350 -0.010 0.000 0.252 106 T C 1.765 176.473 174.700 0.014 0.000 1.039 106 T CA 0.887 62.997 62.100 0.018 0.000 1.147 106 T CB -0.258 68.601 68.868 -0.016 0.000 0.865 106 T HN 0.085 nan 8.240 nan 0.000 0.423 107 L N 1.081 122.287 121.223 -0.029 0.000 2.129 107 L HA -0.086 4.247 4.340 -0.010 0.000 0.212 107 L C 2.247 179.137 176.870 0.033 0.000 1.087 107 L CA 1.111 55.867 54.840 -0.141 0.000 0.757 107 L CB -0.733 41.036 42.059 -0.483 0.000 0.896 107 L HN 0.235 nan 8.230 nan 0.000 0.434 108 L N -0.972 120.378 121.223 0.212 0.000 2.549 108 L HA -0.199 4.135 4.340 -0.010 0.000 0.230 108 L C 2.247 179.213 176.870 0.159 0.000 1.162 108 L CA 0.502 55.518 54.840 0.293 0.000 0.834 108 L CB -0.175 42.021 42.059 0.229 0.000 0.947 108 L HN 0.331 nan 8.230 nan 0.000 0.452 109 Q N -1.223 118.637 119.800 0.099 0.000 2.442 109 Q HA 0.108 4.442 4.340 -0.010 0.000 0.228 109 Q C 0.689 176.724 176.000 0.058 0.000 0.902 109 Q CA 0.213 56.057 55.803 0.068 0.000 0.933 109 Q CB 0.444 29.209 28.738 0.045 0.000 1.071 109 Q HN 0.250 nan 8.270 nan 0.000 0.562 110 E N 1.485 121.708 120.200 0.038 0.000 2.478 110 E HA -0.097 4.246 4.350 -0.010 0.000 0.262 110 E C -0.214 176.418 176.600 0.052 0.000 1.243 110 E CA 0.325 56.737 56.400 0.020 0.000 1.039 110 E CB 0.160 29.842 29.700 -0.030 0.000 0.983 110 E HN 0.232 nan 8.360 nan 0.000 0.479 111 D N 1.282 121.713 120.400 0.052 0.000 2.382 111 D HA 0.001 4.635 4.640 -0.010 0.000 0.259 111 D C -1.772 174.608 176.300 0.134 0.000 1.224 111 D CA -1.535 52.525 54.000 0.100 0.000 0.894 111 D CB 0.933 41.799 40.800 0.110 0.000 1.127 111 D HN -0.017 nan 8.370 nan 0.000 0.487 112 P HA -0.165 nan 4.420 nan 0.000 0.218 112 P C 0.968 178.479 177.300 0.352 0.000 1.152 112 P CA 1.104 64.385 63.100 0.302 0.000 0.857 112 P CB 0.024 31.896 31.700 0.286 0.000 0.787 113 W N -0.183 121.188 121.300 0.119 0.000 2.443 113 W HA -0.005 4.650 4.660 -0.009 0.000 0.296 113 W C 2.192 178.707 176.519 -0.007 0.000 1.202 113 W CA 0.844 58.224 57.345 0.058 0.000 1.312 113 W CB -0.485 29.006 29.460 0.052 0.000 1.120 113 W HN -0.294 nan 8.180 nan 0.000 0.536 114 R N 0.240 120.692 120.500 -0.080 0.000 2.105 114 R HA -0.137 4.196 4.340 -0.010 0.000 0.239 114 R C 1.941 178.058 176.300 -0.305 0.000 1.135 114 R CA 1.660 57.592 56.100 -0.280 0.000 0.967 114 R CB -1.419 28.811 30.300 -0.116 0.000 0.861 114 R HN 0.224 nan 8.270 nan 0.000 0.442 115 V N 1.048 120.836 119.914 -0.211 0.000 2.307 115 V HA -0.223 3.891 4.120 -0.010 0.000 0.245 115 V C 2.583 178.485 176.094 -0.321 0.000 1.045 115 V CA 1.785 63.914 62.300 -0.284 0.000 1.024 115 V CB -1.039 30.579 31.823 -0.342 0.000 0.651 115 V HN 0.303 nan 8.190 nan 0.000 0.449 116 A N 0.135 122.794 122.820 -0.270 0.000 1.849 116 A HA -0.330 3.983 4.320 -0.010 0.000 0.217 116 A C 2.270 179.632 177.584 -0.370 0.000 1.202 116 A CA 2.534 54.372 52.037 -0.333 0.000 0.629 116 A CB -0.701 18.080 19.000 -0.365 0.000 0.834 116 A HN 0.531 nan 8.150 nan 0.000 0.447 117 K N -1.266 118.802 120.400 -0.552 0.000 2.107 117 K HA -0.242 4.071 4.320 -0.010 0.000 0.211 117 K C 2.165 178.593 176.600 -0.287 0.000 1.049 117 K CA 2.101 58.096 56.287 -0.487 0.000 0.927 117 K CB -0.346 31.723 32.500 -0.720 0.000 0.714 117 K HN 0.571 nan 8.250 nan 0.000 0.452 118 M N 0.048 119.477 119.600 -0.285 0.000 2.067 118 M HA -0.182 4.292 4.480 -0.010 0.000 0.260 118 M C 2.231 178.423 176.300 -0.180 0.000 1.069 118 M CA 1.453 56.649 55.300 -0.174 0.000 1.117 118 M CB -0.215 32.283 32.600 -0.170 0.000 1.334 118 M HN -0.038 nan 8.290 nan 0.000 0.407 119 V N 0.658 120.321 119.914 -0.418 0.000 2.392 119 V HA -0.315 3.798 4.120 -0.010 0.000 0.249 119 V C 2.298 178.365 176.094 -0.045 0.000 1.059 119 V CA 1.937 63.967 62.300 -0.450 0.000 1.051 119 V CB -0.839 30.718 31.823 -0.444 0.000 0.658 119 V HN 0.480 nan 8.190 nan 0.000 0.455 120 K N 0.095 120.450 120.400 -0.076 0.000 2.002 120 K HA -0.171 4.143 4.320 -0.010 0.000 0.209 120 K C 2.353 178.976 176.600 0.038 0.000 1.048 120 K CA 1.883 58.161 56.287 -0.015 0.000 0.930 120 K CB -0.237 32.225 32.500 -0.064 0.000 0.714 120 K HN 0.445 nan 8.250 nan 0.000 0.438 121 S N 0.006 115.720 115.700 0.024 0.000 2.399 121 S HA -0.166 4.297 4.470 -0.010 0.000 0.231 121 S C 1.595 176.270 174.600 0.126 0.000 1.022 121 S CA 1.222 59.450 58.200 0.046 0.000 0.983 121 S CB -0.435 62.780 63.200 0.024 0.000 0.803 121 S HN 0.410 nan 8.310 nan 0.000 0.480 122 Y N 2.208 122.588 120.300 0.133 0.000 2.133 122 Y HA -0.034 4.510 4.550 -0.011 0.000 0.287 122 Y C 1.958 178.016 175.900 0.263 0.000 1.134 122 Y CA 1.211 59.468 58.100 0.261 0.000 1.133 122 Y CB -0.518 38.178 38.460 0.394 0.000 0.987 122 Y HN 0.106 nan 8.280 nan 0.000 0.502 123 L N 0.049 121.463 121.223 0.318 0.000 2.043 123 L HA -0.334 4.000 4.340 -0.010 0.000 0.212 123 L C 2.555 179.464 176.870 0.065 0.000 1.075 123 L CA 1.787 56.760 54.840 0.221 0.000 0.752 123 L CB -0.713 41.472 42.059 0.210 0.000 0.891 123 L HN 0.396 nan 8.230 nan 0.000 0.432 124 Q N -0.660 119.158 119.800 0.031 0.000 1.967 124 Q HA -0.238 4.096 4.340 -0.010 0.000 0.202 124 Q C 2.289 178.238 176.000 -0.086 0.000 0.985 124 Q CA 1.338 57.129 55.803 -0.021 0.000 0.839 124 Q CB -0.229 28.498 28.738 -0.019 0.000 0.906 124 Q HN 0.470 nan 8.270 nan 0.000 0.423 125 Q N 0.198 119.917 119.800 -0.134 0.000 2.112 125 Q HA -0.164 4.170 4.340 -0.010 0.000 0.206 125 Q C 1.606 177.336 176.000 -0.449 0.000 0.987 125 Q CA 1.519 57.154 55.803 -0.279 0.000 0.858 125 Q CB -0.574 27.976 28.738 -0.314 0.000 0.905 125 Q HN 0.548 nan 8.270 nan 0.000 0.420 126 H N 0.062 118.965 119.070 -0.278 0.000 2.526 126 H HA 0.079 4.631 4.556 -0.007 0.000 0.274 126 H C 0.090 175.336 175.328 -0.138 0.000 0.999 126 H CA -0.149 55.747 56.048 -0.254 0.000 1.157 126 H CB 0.104 29.602 29.762 -0.440 0.000 1.407 126 H HN 0.212 nan 8.280 nan 0.000 0.568 127 N N 1.341 120.001 118.700 -0.067 0.000 2.669 127 N HA -0.195 4.538 4.740 -0.010 0.000 0.266 127 N C -0.677 174.829 175.510 -0.005 0.000 1.024 127 N CA 0.335 53.352 53.050 -0.055 0.000 0.766 127 N CB -1.455 36.964 38.487 -0.113 0.000 0.898 127 N HN 0.422 nan 8.380 nan 0.000 0.548 128 I N 2.005 122.609 120.570 0.058 0.000 2.331 128 I HA 0.258 4.422 4.170 -0.010 0.000 0.292 128 I C -1.566 174.594 176.117 0.073 0.000 0.998 128 I CA -1.852 59.516 61.300 0.113 0.000 1.267 128 I CB 1.378 39.531 38.000 0.257 0.000 1.386 128 I HN 0.078 nan 8.210 nan 0.000 0.476 129 P HA -0.033 nan 4.420 nan 0.000 0.262 129 P C 0.181 177.472 177.300 -0.015 0.000 1.199 129 P CA 0.075 63.182 63.100 0.012 0.000 0.763 129 P CB 0.967 32.674 31.700 0.012 0.000 0.790 130 Q N 3.184 122.964 119.800 -0.032 0.000 2.173 130 Q HA -0.256 4.078 4.340 -0.010 0.000 0.208 130 Q C 2.224 178.157 176.000 -0.112 0.000 0.989 130 Q CA 1.504 57.261 55.803 -0.077 0.000 0.872 130 Q CB -0.101 28.607 28.738 -0.050 0.000 0.909 130 Q HN 0.360 nan 8.270 nan 0.000 0.420 131 R N 0.692 121.152 120.500 -0.067 0.000 2.103 131 R HA -0.228 4.106 4.340 -0.010 0.000 0.242 131 R C 1.942 178.192 176.300 -0.083 0.000 1.142 131 R CA 1.995 58.059 56.100 -0.061 0.000 0.960 131 R CB -0.380 29.905 30.300 -0.025 0.000 0.858 131 R HN 0.440 nan 8.270 nan 0.000 0.439 132 E N -0.107 120.054 120.200 -0.066 0.000 2.160 132 E HA -0.149 4.195 4.350 -0.010 0.000 0.195 132 E C 1.902 178.381 176.600 -0.201 0.000 0.991 132 E CA 1.363 57.735 56.400 -0.046 0.000 0.810 132 E CB 0.139 29.878 29.700 0.065 0.000 0.742 132 E HN 0.215 nan 8.360 nan 0.000 0.466 133 V N 0.342 120.000 119.914 -0.426 0.000 2.229 133 V HA -0.245 3.869 4.120 -0.010 0.000 0.243 133 V C 2.475 178.294 176.094 -0.459 0.000 1.042 133 V CA 1.489 63.282 62.300 -0.845 0.000 1.000 133 V CB -0.410 30.867 31.823 -0.911 0.000 0.637 133 V HN 0.193 nan 8.190 nan 0.000 0.446 134 V N 0.662 120.411 119.914 -0.275 0.000 2.278 134 V HA -0.349 3.765 4.120 -0.010 0.000 0.251 134 V C 2.248 178.277 176.094 -0.109 0.000 1.062 134 V CA 2.433 64.641 62.300 -0.155 0.000 1.038 134 V CB -0.841 30.926 31.823 -0.094 0.000 0.646 134 V HN 0.632 nan 8.190 nan 0.000 0.447 135 D N -0.018 120.326 120.400 -0.093 0.000 2.218 135 D HA -0.119 4.515 4.640 -0.010 0.000 0.204 135 D C 2.054 178.336 176.300 -0.030 0.000 0.976 135 D CA 1.994 55.967 54.000 -0.044 0.000 0.853 135 D CB -0.112 40.676 40.800 -0.020 0.000 0.939 135 D HN 0.694 nan 8.370 nan 0.000 0.481 136 T N -2.983 111.536 114.554 -0.058 0.000 3.043 136 T HA 0.067 4.411 4.350 -0.010 0.000 0.272 136 T C 1.333 176.030 174.700 -0.004 0.000 0.990 136 T CA 0.340 62.441 62.100 0.003 0.000 0.897 136 T CB 0.196 69.118 68.868 0.090 0.000 1.111 136 T HN 0.030 nan 8.240 nan 0.000 0.529 137 T N -2.459 112.048 114.554 -0.079 0.000 3.044 137 T HA 0.451 4.795 4.350 -0.010 0.000 0.260 137 T C 1.936 176.617 174.700 -0.032 0.000 1.019 137 T CA 0.428 62.496 62.100 -0.053 0.000 0.921 137 T CB -0.218 68.573 68.868 -0.129 0.000 1.053 137 T HN 0.768 nan 8.240 nan 0.000 0.533 138 G N 1.897 110.679 108.800 -0.030 0.000 2.280 138 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.282 138 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.282 138 G C 0.023 174.916 174.900 -0.011 0.000 1.000 138 G CA 0.717 45.809 45.100 -0.014 0.000 0.751 138 G HN 0.652 nan 8.290 nan 0.000 0.515 139 L N -0.515 120.692 121.223 -0.026 0.000 2.399 139 L HA 0.343 4.677 4.340 -0.010 0.000 0.266 139 L C 0.787 177.664 176.870 0.012 0.000 1.114 139 L CA -1.019 53.819 54.840 -0.003 0.000 0.804 139 L CB 0.934 42.972 42.059 -0.034 0.000 1.146 139 L HN 0.183 nan 8.230 nan 0.000 0.451 140 N N 1.531 120.272 118.700 0.068 0.000 2.431 140 N HA -0.059 4.674 4.740 -0.010 0.000 0.265 140 N C 0.873 176.423 175.510 0.068 0.000 1.184 140 N CA 0.115 53.207 53.050 0.070 0.000 0.943 140 N CB 0.735 39.280 38.487 0.096 0.000 1.080 140 N HN 0.525 nan 8.380 nan 0.000 0.477 141 Q N 2.615 122.429 119.800 0.024 0.000 2.082 141 Q HA -0.291 4.042 4.340 -0.010 0.000 0.211 141 Q C 1.352 177.372 176.000 0.034 0.000 1.002 141 Q CA 2.241 58.050 55.803 0.010 0.000 0.868 141 Q CB -0.634 28.104 28.738 -0.001 0.000 0.931 141 Q HN 0.755 nan 8.270 nan 0.000 0.414 142 S N -0.799 114.931 115.700 0.050 0.000 2.353 142 S HA -0.232 4.232 4.470 -0.010 0.000 0.222 142 S C 1.919 176.590 174.600 0.118 0.000 1.035 142 S CA 1.752 59.990 58.200 0.063 0.000 1.025 142 S CB -0.521 62.708 63.200 0.048 0.000 0.902 142 S HN 0.629 nan 8.310 nan 0.000 0.440 143 H N 0.939 120.014 119.070 0.009 0.000 2.319 143 H HA -0.062 4.488 4.556 -0.010 0.000 0.297 143 H C 2.025 177.386 175.328 0.056 0.000 1.097 143 H CA 2.005 58.066 56.048 0.022 0.000 1.285 143 H CB -0.911 28.853 29.762 0.003 0.000 1.368 143 H HN 0.374 nan 8.280 nan 0.000 0.495 144 L N -0.218 121.014 121.223 0.015 0.000 2.079 144 L HA -0.156 4.178 4.340 -0.010 0.000 0.210 144 L C 2.655 179.521 176.870 -0.006 0.000 1.081 144 L CA 2.220 57.032 54.840 -0.046 0.000 0.752 144 L CB -1.284 40.743 42.059 -0.053 0.000 0.896 144 L HN 0.350 nan 8.230 nan 0.000 0.433 145 S N -1.344 114.368 115.700 0.020 0.000 2.338 145 S HA -0.204 4.259 4.470 -0.010 0.000 0.218 145 S C 1.923 176.555 174.600 0.053 0.000 1.032 145 S CA 1.221 59.436 58.200 0.025 0.000 0.999 145 S CB -0.309 62.907 63.200 0.027 0.000 0.905 145 S HN 0.634 nan 8.310 nan 0.000 0.439 146 Q N 0.316 120.166 119.800 0.083 0.000 2.152 146 Q HA -0.228 4.106 4.340 -0.010 0.000 0.206 146 Q C 2.094 178.180 176.000 0.143 0.000 0.985 146 Q CA 1.917 57.783 55.803 0.105 0.000 0.863 146 Q CB -0.813 28.006 28.738 0.134 0.000 0.904 146 Q HN 0.838 nan 8.270 nan 0.000 0.422 147 H N 0.376 119.447 119.070 0.002 0.000 2.326 147 H HA -0.001 4.550 4.556 -0.008 0.000 0.301 147 H C 2.134 177.517 175.328 0.092 0.000 1.081 147 H CA 0.737 56.789 56.048 0.006 0.000 1.334 147 H CB 0.183 29.873 29.762 -0.119 0.000 1.385 147 H HN 0.143 nan 8.280 nan 0.000 0.504 148 L N 0.463 121.652 121.223 -0.056 0.000 2.156 148 L HA -0.118 4.216 4.340 -0.010 0.000 0.208 148 L C 1.685 178.586 176.870 0.052 0.000 1.095 148 L CA 0.803 55.589 54.840 -0.091 0.000 0.770 148 L CB -0.210 41.800 42.059 -0.082 0.000 0.914 148 L HN 0.408 nan 8.230 nan 0.000 0.439 149 N N -1.395 117.354 118.700 0.082 0.000 2.322 149 N HA 0.051 4.785 4.740 -0.010 0.000 0.181 149 N C 0.647 176.234 175.510 0.128 0.000 1.088 149 N CA 0.329 53.443 53.050 0.107 0.000 0.885 149 N CB 1.038 39.563 38.487 0.062 0.000 1.013 149 N HN 0.112 nan 8.380 nan 0.000 0.472 150 K N 0.137 120.602 120.400 0.108 0.000 2.349 150 K HA 0.441 4.755 4.320 -0.010 0.000 0.243 150 K C -0.493 176.105 176.600 -0.004 0.000 1.058 150 K CA -0.639 55.666 56.287 0.030 0.000 0.871 150 K CB 1.775 34.288 32.500 0.021 0.000 1.337 150 K HN -0.068 nan 8.250 nan 0.000 0.469 151 G N 1.046 109.754 108.800 -0.152 0.000 3.343 151 G HA2 0.173 4.127 3.960 -0.010 0.000 0.279 151 G HA3 0.173 4.127 3.960 -0.010 0.000 0.279 151 G C -0.510 174.385 174.900 -0.009 0.000 0.919 151 G CA 0.073 45.059 45.100 -0.189 0.000 1.812 151 G HN 0.262 nan 8.290 nan 0.000 0.584 152 T N 4.501 119.129 114.554 0.124 0.000 2.749 152 T HA 0.405 4.748 4.350 -0.010 0.000 0.287 152 T C -2.086 172.640 174.700 0.043 0.000 0.970 152 T CA -1.009 61.155 62.100 0.106 0.000 0.980 152 T CB 1.939 70.897 68.868 0.150 0.000 0.924 152 T HN 0.273 nan 8.240 nan 0.000 0.456 153 P HA 0.142 nan 4.420 nan 0.000 0.267 153 P C -0.855 176.400 177.300 -0.075 0.000 1.209 153 P CA -0.215 62.855 63.100 -0.051 0.000 0.763 153 P CB 0.539 32.235 31.700 -0.007 0.000 0.816 154 M N 3.749 123.198 119.600 -0.252 0.000 2.395 154 M HA 0.320 4.793 4.480 -0.010 0.000 0.307 154 M C 0.108 176.339 176.300 -0.114 0.000 1.091 154 M CA -0.887 54.287 55.300 -0.210 0.000 0.919 154 M CB 2.277 34.529 32.600 -0.580 0.000 1.662 154 M HN 0.210 nan 8.290 nan 0.000 0.440 155 K N 2.512 122.897 120.400 -0.026 0.000 2.219 155 K HA 0.280 4.594 4.320 -0.010 0.000 0.258 155 K C 0.168 176.738 176.600 -0.050 0.000 1.008 155 K CA -0.264 56.007 56.287 -0.026 0.000 0.928 155 K CB 0.506 33.003 32.500 -0.006 0.000 0.983 155 K HN 0.758 nan 8.250 nan 0.000 0.484 156 T N 1.216 115.750 114.554 -0.034 0.000 2.570 156 T HA -0.302 4.041 4.350 -0.010 0.000 0.266 156 T C 1.799 176.457 174.700 -0.070 0.000 1.071 156 T CA 2.129 64.205 62.100 -0.039 0.000 1.172 156 T CB -0.434 68.431 68.868 -0.005 0.000 0.864 156 T HN 0.798 nan 8.240 nan 0.000 0.421 157 Q N 0.655 120.429 119.800 -0.043 0.000 2.133 157 Q HA -0.209 4.124 4.340 -0.010 0.000 0.208 157 Q C 2.232 178.194 176.000 -0.065 0.000 0.991 157 Q CA 1.750 57.529 55.803 -0.041 0.000 0.867 157 Q CB -0.053 28.674 28.738 -0.018 0.000 0.911 157 Q HN 0.496 nan 8.270 nan 0.000 0.417 158 K N -0.391 119.968 120.400 -0.068 0.000 1.991 158 K HA -0.083 4.230 4.320 -0.010 0.000 0.207 158 K C 2.105 178.604 176.600 -0.169 0.000 1.045 158 K CA 1.226 57.466 56.287 -0.078 0.000 0.937 158 K CB -0.130 32.347 32.500 -0.038 0.000 0.720 158 K HN 0.094 nan 8.250 nan 0.000 0.438 159 R N 0.533 120.887 120.500 -0.243 0.000 2.261 159 R HA -0.150 4.184 4.340 -0.010 0.000 0.236 159 R C 2.144 177.916 176.300 -0.879 0.000 1.141 159 R CA 1.063 56.859 56.100 -0.507 0.000 1.001 159 R CB -0.273 29.784 30.300 -0.406 0.000 0.866 159 R HN 0.244 nan 8.270 nan 0.000 0.468 160 A N 0.771 123.339 122.820 -0.420 0.000 1.874 160 A HA 0.009 4.323 4.320 -0.010 0.000 0.214 160 A C 2.325 179.833 177.584 -0.126 0.000 1.189 160 A CA 1.205 53.091 52.037 -0.251 0.000 0.615 160 A CB -0.521 18.426 19.000 -0.088 0.000 0.830 160 A HN 0.349 nan 8.150 nan 0.000 0.443 161 A N -0.573 122.197 122.820 -0.082 0.000 1.978 161 A HA -0.023 4.291 4.320 -0.010 0.000 0.220 161 A C 2.071 179.704 177.584 0.082 0.000 1.170 161 A CA 1.730 53.776 52.037 0.015 0.000 0.636 161 A CB -0.552 18.450 19.000 0.003 0.000 0.810 161 A HN 0.503 nan 8.150 nan 0.000 0.448 162 L N -0.974 120.238 121.223 -0.019 0.000 1.937 162 L HA -0.126 4.208 4.340 -0.010 0.000 0.213 162 L C 2.419 179.514 176.870 0.375 0.000 1.077 162 L CA 2.024 56.936 54.840 0.120 0.000 0.758 162 L CB -1.204 40.845 42.059 -0.017 0.000 0.888 162 L HN 0.493 nan 8.230 nan 0.000 0.433 163 Y N 0.135 120.553 120.300 0.196 0.000 2.069 163 Y HA -0.286 4.258 4.550 -0.009 0.000 0.278 163 Y C 2.681 178.710 175.900 0.215 0.000 1.175 163 Y CA 1.566 59.802 58.100 0.227 0.000 1.134 163 Y CB -2.241 36.308 38.460 0.149 0.000 0.965 163 Y HN 0.260 nan 8.280 nan 0.000 0.498 164 T N -0.446 114.288 114.554 0.301 0.000 2.653 164 T HA -0.303 4.041 4.350 -0.010 0.000 0.268 164 T C 1.541 176.339 174.700 0.162 0.000 1.035 164 T CA 1.818 64.026 62.100 0.179 0.000 1.154 164 T CB -0.883 68.065 68.868 0.133 0.000 0.862 164 T HN 0.645 nan 8.240 nan 0.000 0.441 165 W N 0.850 122.215 121.300 0.108 0.000 2.358 165 W HA -0.159 4.493 4.660 -0.013 0.000 0.303 165 W C 2.137 178.730 176.519 0.123 0.000 1.208 165 W CA 0.768 58.170 57.345 0.094 0.000 1.274 165 W CB -0.665 28.849 29.460 0.089 0.000 1.138 165 W HN 0.267 nan 8.180 nan 0.000 0.515 166 Y N 1.445 121.746 120.300 0.001 0.000 2.097 166 Y HA -0.298 4.244 4.550 -0.013 0.000 0.282 166 Y C 2.594 178.226 175.900 -0.446 0.000 1.152 166 Y CA 3.219 61.166 58.100 -0.254 0.000 1.136 166 Y CB -1.301 37.198 38.460 0.066 0.000 0.975 166 Y HN -0.050 nan 8.280 nan 0.000 0.498 167 V N -0.671 119.058 119.914 -0.308 0.000 2.515 167 V HA -0.160 3.954 4.120 -0.010 0.000 0.250 167 V C 2.216 178.087 176.094 -0.372 0.000 1.058 167 V CA 1.986 64.031 62.300 -0.424 0.000 1.064 167 V CB -0.743 30.961 31.823 -0.199 0.000 0.675 167 V HN 0.322 nan 8.190 nan 0.000 0.461 168 R N 0.469 120.783 120.500 -0.309 0.000 2.115 168 R HA -0.046 4.288 4.340 -0.010 0.000 0.226 168 R C 2.389 178.452 176.300 -0.395 0.000 1.100 168 R CA 1.473 57.408 56.100 -0.275 0.000 0.980 168 R CB -0.394 29.794 30.300 -0.187 0.000 0.875 168 R HN 0.462 nan 8.270 nan 0.000 0.445 169 K N 1.485 121.489 120.400 -0.660 0.000 2.097 169 K HA -0.130 4.184 4.320 -0.010 0.000 0.206 169 K C 1.249 177.565 176.600 -0.474 0.000 1.049 169 K CA 1.492 57.360 56.287 -0.700 0.000 0.933 169 K CB 0.018 31.783 32.500 -1.225 0.000 0.717 169 K HN 0.144 nan 8.250 nan 0.000 0.442 170 Q N 0.516 119.972 119.800 -0.573 0.000 2.541 170 Q HA -0.117 4.217 4.340 -0.010 0.000 0.216 170 Q C 1.237 177.086 176.000 -0.251 0.000 0.968 170 Q CA 0.487 56.013 55.803 -0.462 0.000 0.989 170 Q CB -0.224 28.159 28.738 -0.591 0.000 0.991 170 Q HN 0.399 nan 8.270 nan 0.000 0.549 171 R N 0.414 120.787 120.500 -0.211 0.000 2.066 171 R HA -0.072 4.261 4.340 -0.010 0.000 0.224 171 R C 1.834 178.093 176.300 -0.068 0.000 1.122 171 R CA 0.965 56.991 56.100 -0.122 0.000 0.974 171 R CB -0.538 29.692 30.300 -0.116 0.000 0.871 171 R HN 0.120 nan 8.270 nan 0.000 0.435 172 E N 2.451 122.607 120.200 -0.073 0.000 2.492 172 E HA -0.114 4.230 4.350 -0.010 0.000 0.204 172 E C 1.285 177.879 176.600 -0.010 0.000 1.073 172 E CA 0.949 57.331 56.400 -0.030 0.000 0.887 172 E CB -0.055 29.629 29.700 -0.027 0.000 0.813 172 E HN 0.368 nan 8.360 nan 0.000 0.562 173 V N 0.860 120.769 119.914 -0.008 0.000 3.078 173 V HA -0.150 3.964 4.120 -0.010 0.000 0.265 173 V C 2.525 178.710 176.094 0.152 0.000 1.122 173 V CA 1.344 63.666 62.300 0.037 0.000 1.141 173 V CB -0.674 31.180 31.823 0.052 0.000 0.735 173 V HN 0.430 nan 8.190 nan 0.000 0.498 174 A N -0.113 122.779 122.820 0.121 0.000 1.898 174 A HA -0.184 4.130 4.320 -0.010 0.000 0.214 174 A C 2.214 179.869 177.584 0.119 0.000 1.183 174 A CA 1.264 53.389 52.037 0.147 0.000 0.622 174 A CB -0.318 18.712 19.000 0.050 0.000 0.824 174 A HN 0.568 nan 8.150 nan 0.000 0.444 175 Q N -0.360 119.475 119.800 0.058 0.000 2.135 175 Q HA -0.201 4.133 4.340 -0.010 0.000 0.204 175 Q C 1.980 178.008 176.000 0.046 0.000 0.981 175 Q CA 1.461 57.287 55.803 0.038 0.000 0.856 175 Q CB -0.233 28.520 28.738 0.025 0.000 0.902 175 Q HN 0.652 nan 8.270 nan 0.000 0.425 176 Q N -0.797 119.021 119.800 0.030 0.000 2.378 176 Q HA -0.031 4.303 4.340 -0.010 0.000 0.205 176 Q C 1.457 177.438 176.000 -0.031 0.000 0.954 176 Q CA 0.774 56.566 55.803 -0.020 0.000 0.901 176 Q CB 0.113 28.803 28.738 -0.080 0.000 0.981 176 Q HN 0.317 nan 8.270 nan 0.000 0.483 177 F N 1.522 121.486 119.950 0.023 0.000 2.222 177 F HA -0.047 4.475 4.527 -0.007 0.000 0.285 177 F C 2.181 177.995 175.800 0.024 0.000 1.068 177 F CA 1.412 59.430 58.000 0.030 0.000 1.265 177 F CB -0.604 38.401 39.000 0.008 0.000 1.087 177 F HN -0.019 nan 8.300 nan 0.000 0.511 178 T N -0.237 114.427 114.554 0.184 0.000 3.745 178 T HA 0.012 4.355 4.350 -0.010 0.000 0.253 178 T C 0.296 174.846 174.700 -0.249 0.000 1.088 178 T CA 0.276 62.338 62.100 -0.063 0.000 0.969 178 T CB -2.312 66.508 68.868 -0.080 0.000 1.075 178 T HN 0.537 nan 8.240 nan 0.000 0.608 202 N N 0.502 119.234 118.700 0.053 0.000 2.519 202 N HA 0.273 5.007 4.740 -0.010 0.000 0.291 202 N C -1.335 174.215 175.510 0.067 0.000 1.107 202 N CA -0.619 52.466 53.050 0.058 0.000 0.904 202 N CB 1.213 39.739 38.487 0.065 0.000 1.500 202 N HN -0.058 nan 8.380 nan 0.000 0.510 203 R N 2.523 123.060 120.500 0.061 0.000 2.502 203 R HA 0.057 4.391 4.340 -0.010 0.000 0.292 203 R C -0.213 176.139 176.300 0.086 0.000 0.998 203 R CA 0.055 56.203 56.100 0.080 0.000 1.056 203 R CB 0.106 30.443 30.300 0.061 0.000 0.939 203 R HN 0.496 nan 8.270 nan 0.000 0.411 204 F N 3.266 123.193 119.950 -0.038 0.000 2.545 204 F HA 0.114 4.635 4.527 -0.010 0.000 0.348 204 F C 0.051 175.788 175.800 -0.106 0.000 1.163 204 F CA 0.588 58.530 58.000 -0.096 0.000 1.331 204 F CB 0.519 39.434 39.000 -0.141 0.000 1.138 204 F HN 0.364 nan 8.300 nan 0.000 0.602 205 K N 4.409 123.965 120.400 -1.407 0.000 2.527 205 K HA 0.282 4.596 4.320 -0.010 0.000 0.260 205 K C -2.119 173.717 176.600 -1.274 0.000 0.937 205 K CA -0.662 54.987 56.287 -1.063 0.000 0.826 205 K CB 0.866 33.121 32.500 -0.407 0.000 1.359 205 K HN 0.696 nan 8.250 nan 0.000 0.434 206 W N 2.578 123.539 121.300 -0.566 0.000 2.437 206 W HA 0.317 4.968 4.660 -0.015 0.000 0.312 206 W C 0.975 177.395 176.519 -0.164 0.000 1.242 206 W CA -0.175 57.012 57.345 -0.262 0.000 1.340 206 W CB 1.123 30.576 29.460 -0.012 0.000 1.327 206 W HN 0.685 nan 8.180 nan 0.000 0.476 207 G N 5.100 113.942 108.800 0.070 0.000 2.527 207 G HA2 0.098 4.052 3.960 -0.010 0.000 0.248 207 G HA3 0.098 4.052 3.960 -0.010 0.000 0.248 207 G C -1.143 173.805 174.900 0.081 0.000 1.231 207 G CA -0.932 44.185 45.100 0.028 0.000 0.838 207 G HN 0.278 nan 8.290 nan 0.000 0.570 208 P HA -0.269 nan 4.420 nan 0.000 0.215 208 P C 2.056 179.343 177.300 -0.023 0.000 1.163 208 P CA 2.272 65.364 63.100 -0.014 0.000 0.894 208 P CB 0.035 31.711 31.700 -0.040 0.000 0.791 209 A N 0.094 122.904 122.820 -0.018 0.000 1.927 209 A HA -0.216 4.098 4.320 -0.010 0.000 0.220 209 A C 2.526 180.110 177.584 -0.000 0.000 1.185 209 A CA 2.677 54.703 52.037 -0.019 0.000 0.639 209 A CB -1.650 17.339 19.000 -0.019 0.000 0.820 209 A HN 0.270 nan 8.150 nan 0.000 0.451 210 S N -0.508 115.232 115.700 0.067 0.000 2.368 210 S HA -0.172 4.291 4.470 -0.010 0.000 0.224 210 S C 2.116 176.669 174.600 -0.078 0.000 1.029 210 S CA 1.422 59.693 58.200 0.119 0.000 0.988 210 S CB -0.323 63.147 63.200 0.450 0.000 0.838 210 S HN 0.729 nan 8.310 nan 0.000 0.462 211 Q N 1.296 121.047 119.800 -0.083 0.000 2.020 211 Q HA -0.195 4.139 4.340 -0.010 0.000 0.202 211 Q C 2.522 178.394 176.000 -0.213 0.000 0.982 211 Q CA 1.425 57.092 55.803 -0.228 0.000 0.838 211 Q CB -0.412 28.278 28.738 -0.080 0.000 0.899 211 Q HN 0.733 nan 8.270 nan 0.000 0.423 212 Q N 0.318 120.001 119.800 -0.195 0.000 2.308 212 Q HA -0.167 4.167 4.340 -0.010 0.000 0.209 212 Q C 1.803 177.751 176.000 -0.086 0.000 0.985 212 Q CA 1.316 57.004 55.803 -0.192 0.000 0.881 212 Q CB -0.287 28.368 28.738 -0.139 0.000 0.917 212 Q HN 0.437 nan 8.270 nan 0.000 0.443 213 I N 0.441 120.955 120.570 -0.093 0.000 2.584 213 I HA -0.141 4.023 4.170 -0.010 0.000 0.255 213 I C 2.114 178.172 176.117 -0.099 0.000 1.145 213 I CA 0.437 61.700 61.300 -0.062 0.000 1.462 213 I CB 0.046 38.014 38.000 -0.052 0.000 1.102 213 I HN 0.173 nan 8.210 nan 0.000 0.433 214 L N -0.534 120.510 121.223 -0.298 0.000 2.217 214 L HA -0.158 4.176 4.340 -0.010 0.000 0.211 214 L C 2.355 179.103 176.870 -0.204 0.000 1.107 214 L CA 0.951 55.408 54.840 -0.639 0.000 0.783 214 L CB -0.426 40.507 42.059 -1.876 0.000 0.919 214 L HN 0.155 nan 8.230 nan 0.000 0.442 215 F N 0.850 120.744 119.950 -0.095 0.000 2.171 215 F HA -0.228 4.298 4.527 -0.003 0.000 0.300 215 F C 2.617 178.533 175.800 0.193 0.000 1.090 215 F CA 1.219 59.327 58.000 0.179 0.000 1.293 215 F CB -0.614 38.454 39.000 0.112 0.000 1.013 215 F HN 0.125 nan 8.300 nan 0.000 0.486 216 Q N -0.093 119.875 119.800 0.280 0.000 1.967 216 Q HA -0.156 4.178 4.340 -0.010 0.000 0.202 216 Q C 2.357 178.488 176.000 0.219 0.000 0.985 216 Q CA 1.672 57.595 55.803 0.201 0.000 0.839 216 Q CB -0.795 28.018 28.738 0.124 0.000 0.906 216 Q HN 0.334 nan 8.270 nan 0.000 0.423 217 A N -0.428 122.522 122.820 0.217 0.000 2.298 217 A HA -0.220 4.094 4.320 -0.010 0.000 0.215 217 A C 1.479 179.369 177.584 0.510 0.000 1.193 217 A CA 1.491 53.709 52.037 0.302 0.000 0.697 217 A CB -0.498 18.711 19.000 0.349 0.000 0.774 217 A HN 0.585 nan 8.150 nan 0.000 0.492 218 Y N -1.376 119.113 120.300 0.315 0.000 2.697 218 Y HA 0.177 4.720 4.550 -0.011 0.000 0.268 218 Y C 1.998 177.982 175.900 0.139 0.000 1.092 218 Y CA 0.788 59.091 58.100 0.338 0.000 1.304 218 Y CB 0.118 38.701 38.460 0.205 0.000 1.446 218 Y HN 0.294 nan 8.280 nan 0.000 0.491 219 E N 0.770 121.141 120.200 0.285 0.000 2.204 219 E HA -0.211 4.132 4.350 -0.010 0.000 0.195 219 E C 1.970 178.596 176.600 0.043 0.000 0.990 219 E CA 0.851 57.332 56.400 0.135 0.000 0.821 219 E CB -0.028 29.782 29.700 0.183 0.000 0.750 219 E HN 0.388 nan 8.360 nan 0.000 0.477 220 R N 1.077 121.621 120.500 0.073 0.000 2.107 220 R HA -0.138 4.196 4.340 -0.010 0.000 0.223 220 R C 0.824 177.113 176.300 -0.019 0.000 1.138 220 R CA 1.724 57.847 56.100 0.038 0.000 0.900 220 R CB 0.152 30.490 30.300 0.064 0.000 0.814 220 R HN 0.084 nan 8.270 nan 0.000 0.437 221 Q N -1.135 118.647 119.800 -0.030 0.000 2.313 221 Q HA 0.157 4.491 4.340 -0.010 0.000 0.255 221 Q C -0.953 174.978 176.000 -0.115 0.000 0.944 221 Q CA -0.644 55.101 55.803 -0.097 0.000 0.881 221 Q CB 1.582 30.281 28.738 -0.066 0.000 1.375 221 Q HN 0.095 nan 8.270 nan 0.000 0.422 222 K N 1.411 121.653 120.400 -0.263 0.000 2.588 222 K HA -0.185 4.128 4.320 -0.010 0.000 0.196 222 K C 0.261 176.768 176.600 -0.156 0.000 1.044 222 K CA 0.944 57.096 56.287 -0.225 0.000 0.934 222 K CB -0.565 31.729 32.500 -0.343 0.000 0.773 222 K HN 0.584 nan 8.250 nan 0.000 0.489 223 N N 2.363 120.967 118.700 -0.159 0.000 2.256 223 N HA -0.092 4.642 4.740 -0.010 0.000 0.277 223 N C -1.895 173.419 175.510 -0.327 0.000 1.362 223 N CA -0.520 52.424 53.050 -0.177 0.000 0.861 223 N CB 0.621 39.036 38.487 -0.120 0.000 1.136 223 N HN 0.023 nan 8.380 nan 0.000 0.492 224 P HA 0.041 nan 4.420 nan 0.000 0.259 224 P C -0.751 176.462 177.300 -0.145 0.000 1.530 224 P CA -0.253 62.640 63.100 -0.346 0.000 1.022 224 P CB -0.449 31.130 31.700 -0.202 0.000 1.514 225 S N 0.255 115.881 115.700 -0.123 0.000 2.737 225 S HA -0.034 4.430 4.470 -0.010 0.000 0.315 225 S C 1.272 175.852 174.600 -0.033 0.000 1.236 225 S CA -0.181 57.986 58.200 -0.055 0.000 1.093 225 S CB 0.367 63.536 63.200 -0.053 0.000 0.832 225 S HN 0.058 nan 8.310 nan 0.000 0.507 226 K N 2.630 123.031 120.400 0.000 0.000 2.362 226 K HA -0.178 4.135 4.320 -0.010 0.000 0.202 226 K C 1.581 178.181 176.600 0.000 0.000 1.045 226 K CA 1.786 58.079 56.287 0.009 0.000 0.936 226 K CB -0.064 32.438 32.500 0.003 0.000 0.747 226 K HN 0.821 nan 8.250 nan 0.000 0.467 227 E N -0.233 119.962 120.200 -0.009 0.000 2.152 227 E HA -0.135 4.208 4.350 -0.010 0.000 0.192 227 E C 1.410 178.006 176.600 -0.007 0.000 0.983 227 E CA 0.967 57.362 56.400 -0.008 0.000 0.818 227 E CB 0.185 29.878 29.700 -0.011 0.000 0.758 227 E HN 0.297 nan 8.360 nan 0.000 0.467 228 E N -0.239 119.950 120.200 -0.019 0.000 2.364 228 E HA 0.091 4.435 4.350 -0.010 0.000 0.196 228 E C 1.750 178.347 176.600 -0.006 0.000 0.990 228 E CA -0.130 56.258 56.400 -0.021 0.000 0.886 228 E CB 0.360 30.028 29.700 -0.054 0.000 0.866 228 E HN 0.057 nan 8.360 nan 0.000 0.493 229 R N 0.867 121.366 120.500 -0.002 0.000 2.082 229 R HA -0.092 4.242 4.340 -0.010 0.000 0.228 229 R C 1.755 178.099 176.300 0.073 0.000 1.140 229 R CA 1.314 57.446 56.100 0.052 0.000 0.920 229 R CB -0.265 30.084 30.300 0.082 0.000 0.828 229 R HN 0.142 nan 8.270 nan 0.000 0.430 230 E N -0.087 120.143 120.200 0.050 0.000 2.501 230 E HA -0.111 4.233 4.350 -0.010 0.000 0.203 230 E C 1.280 177.903 176.600 0.038 0.000 1.072 230 E CA 0.839 57.265 56.400 0.042 0.000 0.885 230 E CB 0.095 29.808 29.700 0.023 0.000 0.813 230 E HN 0.357 nan 8.360 nan 0.000 0.556 231 T N 0.361 114.938 114.554 0.038 0.000 2.976 231 T HA 0.045 4.388 4.350 -0.010 0.000 0.257 231 T C 1.843 176.571 174.700 0.048 0.000 1.051 231 T CA 0.262 62.382 62.100 0.033 0.000 1.141 231 T CB 0.138 69.021 68.868 0.025 0.000 0.881 231 T HN 0.103 nan 8.240 nan 0.000 0.461 232 L N 0.830 122.094 121.223 0.069 0.000 2.044 232 L HA -0.009 4.325 4.340 -0.010 0.000 0.205 232 L C 2.677 179.606 176.870 0.098 0.000 1.075 232 L CA 0.682 55.575 54.840 0.087 0.000 0.747 232 L CB -0.677 41.462 42.059 0.132 0.000 0.903 232 L HN 0.116 nan 8.230 nan 0.000 0.435 233 V N 0.518 120.498 119.914 0.111 0.000 2.250 233 V HA -0.393 3.720 4.120 -0.010 0.000 0.253 233 V C 2.320 178.460 176.094 0.075 0.000 1.065 233 V CA 2.468 64.832 62.300 0.107 0.000 1.039 233 V CB -0.242 31.625 31.823 0.072 0.000 0.647 233 V HN 0.545 nan 8.190 nan 0.000 0.446 234 E N -0.871 119.361 120.200 0.053 0.000 2.152 234 E HA -0.232 4.111 4.350 -0.010 0.000 0.192 234 E C 2.187 178.811 176.600 0.039 0.000 0.983 234 E CA 1.217 57.640 56.400 0.037 0.000 0.818 234 E CB -0.111 29.604 29.700 0.026 0.000 0.758 234 E HN 0.797 nan 8.360 nan 0.000 0.467 235 E N 0.265 120.492 120.200 0.045 0.000 2.072 235 E HA -0.158 4.186 4.350 -0.010 0.000 0.191 235 E C 1.924 178.550 176.600 0.044 0.000 0.985 235 E CA 0.988 57.410 56.400 0.038 0.000 0.801 235 E CB 0.082 29.803 29.700 0.035 0.000 0.750 235 E HN 0.215 nan 8.360 nan 0.000 0.452 236 C N 0.973 120.316 119.300 0.072 0.000 2.476 236 C HA 0.004 4.458 4.460 -0.010 0.000 0.278 236 C C 2.374 177.415 174.990 0.086 0.000 1.274 236 C CA 0.234 59.313 59.018 0.101 0.000 1.713 236 C CB -1.158 26.708 27.740 0.209 0.000 2.039 236 C HN 0.524 nan 8.230 nan 0.000 0.484 237 N N 0.596 119.343 118.700 0.078 0.000 2.405 237 N HA -0.124 4.610 4.740 -0.010 0.000 0.189 237 N C 1.836 177.362 175.510 0.026 0.000 1.021 237 N CA 1.069 54.147 53.050 0.045 0.000 0.891 237 N CB -0.228 38.279 38.487 0.032 0.000 0.955 237 N HN 0.622 nan 8.380 nan 0.000 0.443 238 R N 0.613 121.128 120.500 0.026 0.000 2.052 238 R HA 0.069 4.403 4.340 -0.010 0.000 0.224 238 R C 2.328 178.630 176.300 0.003 0.000 1.165 238 R CA 1.021 57.128 56.100 0.011 0.000 0.939 238 R CB -0.580 29.727 30.300 0.011 0.000 0.834 238 R HN 0.084 nan 8.270 nan 0.000 0.435 239 A N 1.859 124.684 122.820 0.009 0.000 1.915 239 A HA -0.280 4.034 4.320 -0.010 0.000 0.220 239 A C 1.985 179.560 177.584 -0.014 0.000 1.198 239 A CA 1.877 53.913 52.037 -0.002 0.000 0.647 239 A CB -0.575 18.429 19.000 0.007 0.000 0.825 239 A HN 0.293 nan 8.150 nan 0.000 0.456 240 E N -0.380 119.820 120.200 -0.000 0.000 2.035 240 E HA -0.229 4.115 4.350 -0.010 0.000 0.204 240 E C 2.283 178.852 176.600 -0.052 0.000 1.025 240 E CA 1.571 57.957 56.400 -0.023 0.000 0.835 240 E CB -1.161 28.540 29.700 0.000 0.000 0.764 240 E HN 0.673 nan 8.360 nan 0.000 0.457 241 C N 0.705 119.985 119.300 -0.033 0.000 2.413 241 C HA -0.132 4.322 4.460 -0.010 0.000 0.276 241 C C 2.857 177.815 174.990 -0.053 0.000 1.236 241 C CA 0.460 59.455 59.018 -0.040 0.000 1.735 241 C CB -1.128 26.597 27.740 -0.024 0.000 2.031 241 C HN 0.382 nan 8.230 nan 0.000 0.474 242 I N 0.325 120.870 120.570 -0.042 0.000 2.127 242 I HA -0.294 3.870 4.170 -0.010 0.000 0.241 242 I C 2.839 178.920 176.117 -0.059 0.000 1.075 242 I CA 1.803 63.078 61.300 -0.042 0.000 1.334 242 I CB -0.831 37.151 38.000 -0.029 0.000 1.040 242 I HN 0.496 nan 8.210 nan 0.000 0.405 243 Q N 2.028 121.786 119.800 -0.070 0.000 2.135 243 Q HA -0.208 4.126 4.340 -0.010 0.000 0.204 243 Q C 1.281 177.195 176.000 -0.144 0.000 0.981 243 Q CA 1.395 57.142 55.803 -0.094 0.000 0.856 243 Q CB 0.021 28.701 28.738 -0.096 0.000 0.902 243 Q HN 0.556 nan 8.270 nan 0.000 0.425 244 R N -0.526 119.867 120.500 -0.179 0.000 3.760 244 R HA 0.354 4.688 4.340 -0.010 0.000 0.310 244 R C 0.811 177.050 176.300 -0.102 0.000 1.414 244 R CA 0.258 56.194 56.100 -0.273 0.000 1.410 244 R CB 0.141 30.140 30.300 -0.501 0.000 1.459 244 R HN 0.247 nan 8.270 nan 0.000 0.663 245 G N 1.596 110.358 108.800 -0.063 0.000 2.672 245 G HA2 -0.470 3.484 3.960 -0.010 0.000 0.332 245 G HA3 -0.470 3.484 3.960 -0.010 0.000 0.332 245 G C 0.493 175.361 174.900 -0.053 0.000 1.213 245 G CA 0.946 46.025 45.100 -0.035 0.000 0.980 245 G HN 1.054 nan 8.290 nan 0.000 0.548 246 V N -1.248 118.622 119.914 -0.074 0.000 3.036 246 V HA 0.261 4.375 4.120 -0.010 0.000 0.283 246 V C 0.921 176.969 176.094 -0.077 0.000 1.064 246 V CA 1.680 63.907 62.300 -0.122 0.000 1.222 246 V CB -0.263 31.472 31.823 -0.147 0.000 0.785 246 V HN 1.229 nan 8.190 nan 0.000 0.433 247 S N 5.418 121.076 115.700 -0.069 0.000 2.583 247 S HA 0.264 4.728 4.470 -0.010 0.000 0.239 247 S C -1.838 172.742 174.600 -0.034 0.000 0.966 247 S CA -0.298 57.875 58.200 -0.044 0.000 0.973 247 S CB -0.077 63.102 63.200 -0.035 0.000 0.794 247 S HN 0.898 nan 8.310 nan 0.000 0.463 248 P HA 0.157 nan 4.420 nan 0.000 0.256 248 P C 0.949 178.243 177.300 -0.009 0.000 1.688 248 P CA 0.165 63.252 63.100 -0.020 0.000 1.162 248 P CB 0.094 31.787 31.700 -0.011 0.000 1.870 249 S N 2.596 118.291 115.700 -0.009 0.000 2.381 249 S HA -0.323 4.141 4.470 -0.010 0.000 0.230 249 S C 1.660 176.262 174.600 0.003 0.000 1.052 249 S CA 1.397 59.596 58.200 -0.003 0.000 1.068 249 S CB -0.977 62.222 63.200 -0.003 0.000 0.918 249 S HN 0.447 nan 8.310 nan 0.000 0.448 250 Q N 1.532 121.333 119.800 0.000 0.000 2.387 250 Q HA 0.412 4.746 4.340 -0.010 0.000 0.211 250 Q C 0.221 176.237 176.000 0.027 0.000 0.952 250 Q CA 0.284 56.090 55.803 0.005 0.000 0.957 250 Q CB -0.338 28.393 28.738 -0.012 0.000 1.002 250 Q HN 0.681 nan 8.270 nan 0.000 0.502 251 A N 1.043 123.884 122.820 0.034 0.000 2.969 251 A HA 0.260 4.574 4.320 -0.010 0.000 0.328 251 A C -0.468 177.142 177.584 0.044 0.000 1.355 251 A CA -0.656 51.420 52.037 0.064 0.000 1.018 251 A CB 0.343 19.378 19.000 0.059 0.000 1.159 251 A HN 0.231 nan 8.150 nan 0.000 0.505 252 Q N 1.041 120.867 119.800 0.043 0.000 2.173 252 Q HA 0.030 4.364 4.340 -0.010 0.000 0.132 252 Q C 1.451 177.470 176.000 0.032 0.000 0.859 252 Q CA 0.823 56.644 55.803 0.030 0.000 1.013 252 Q CB -0.756 27.997 28.738 0.026 0.000 1.569 252 Q HN 0.756 nan 8.270 nan 0.000 0.355 253 G N -0.730 108.089 108.800 0.031 0.000 2.623 253 G HA2 -0.081 3.872 3.960 -0.010 0.000 0.214 253 G HA3 -0.081 3.872 3.960 -0.010 0.000 0.214 253 G C 0.980 175.902 174.900 0.037 0.000 1.138 253 G CA -0.156 44.964 45.100 0.033 0.000 0.794 253 G HN 0.486 nan 8.290 nan 0.000 0.535 254 L N 0.636 121.879 121.223 0.033 0.000 2.450 254 L HA 0.093 4.427 4.340 -0.010 0.000 0.224 254 L C 2.532 179.431 176.870 0.048 0.000 1.149 254 L CA 0.336 55.199 54.840 0.039 0.000 0.816 254 L CB -0.780 41.298 42.059 0.031 0.000 0.932 254 L HN 0.349 nan 8.230 nan 0.000 0.449 255 G N 1.096 109.920 108.800 0.039 0.000 2.699 255 G HA2 -0.514 3.440 3.960 -0.010 0.000 0.347 255 G HA3 -0.514 3.440 3.960 -0.010 0.000 0.347 255 G C 1.268 176.198 174.900 0.050 0.000 1.225 255 G CA 1.542 46.666 45.100 0.040 0.000 0.973 255 G HN 0.483 nan 8.290 nan 0.000 0.551 256 S N 0.156 115.896 115.700 0.067 0.000 2.419 256 S HA -0.064 4.400 4.470 -0.010 0.000 0.233 256 S C 1.611 176.326 174.600 0.191 0.000 1.016 256 S CA 1.863 60.120 58.200 0.095 0.000 0.974 256 S CB -0.308 62.944 63.200 0.087 0.000 0.786 256 S HN 0.712 nan 8.310 nan 0.000 0.492 257 N N 0.650 119.450 118.700 0.167 0.000 2.314 257 N HA 0.298 5.032 4.740 -0.010 0.000 0.200 257 N C -0.341 175.341 175.510 0.286 0.000 1.135 257 N CA -0.191 53.013 53.050 0.257 0.000 0.835 257 N CB 0.141 38.627 38.487 -0.003 0.000 0.989 257 N HN 0.393 nan 8.380 nan 0.000 0.478 258 L N 2.531 123.822 121.223 0.114 0.000 2.433 258 L HA 0.123 4.456 4.340 -0.010 0.000 0.275 258 L C -0.063 176.711 176.870 -0.160 0.000 1.128 258 L CA -0.323 54.517 54.840 -0.000 0.000 0.875 258 L CB 0.564 42.610 42.059 -0.021 0.000 1.171 258 L HN -0.153 nan 8.230 nan 0.000 0.463 259 V N 4.378 124.215 119.914 -0.129 0.000 2.617 259 V HA 0.050 4.164 4.120 -0.010 0.000 0.304 259 V C 0.765 176.751 176.094 -0.181 0.000 1.040 259 V CA 0.475 62.630 62.300 -0.242 0.000 1.149 259 V CB 0.586 32.398 31.823 -0.018 0.000 0.914 259 V HN 0.940 nan 8.190 nan 0.000 0.487 260 T N 0.104 114.523 114.554 -0.225 0.000 2.901 260 T HA 0.438 4.782 4.350 -0.010 0.000 0.293 260 T C 0.904 175.600 174.700 -0.006 0.000 1.084 260 T CA -0.168 61.864 62.100 -0.113 0.000 1.008 260 T CB 1.925 70.695 68.868 -0.162 0.000 1.170 260 T HN 0.761 nan 8.240 nan 0.000 0.509 261 E N 0.891 121.102 120.200 0.018 0.000 2.086 261 E HA -0.215 4.128 4.350 -0.010 0.000 0.200 261 E C 1.734 178.399 176.600 0.109 0.000 1.012 261 E CA 1.866 58.304 56.400 0.063 0.000 0.812 261 E CB -0.881 28.828 29.700 0.015 0.000 0.743 261 E HN 0.398 nan 8.360 nan 0.000 0.453 262 V N 1.746 121.689 119.914 0.049 0.000 2.332 262 V HA -0.268 3.846 4.120 -0.010 0.000 0.248 262 V C 2.565 178.791 176.094 0.220 0.000 1.055 262 V CA 2.108 64.462 62.300 0.090 0.000 1.038 262 V CB -0.738 31.096 31.823 0.018 0.000 0.651 262 V HN 0.279 nan 8.190 nan 0.000 0.450 263 R N 1.000 121.587 120.500 0.144 0.000 2.109 263 R HA -0.159 4.175 4.340 -0.010 0.000 0.227 263 R C 2.467 179.105 176.300 0.564 0.000 1.132 263 R CA 1.934 58.203 56.100 0.282 0.000 0.907 263 R CB -1.913 28.402 30.300 0.024 0.000 0.825 263 R HN 0.585 nan 8.270 nan 0.000 0.432 264 V N -0.681 119.575 119.914 0.571 0.000 2.428 264 V HA -0.329 3.785 4.120 -0.010 0.000 0.255 264 V C 2.175 178.674 176.094 0.675 0.000 1.080 264 V CA 2.067 64.703 62.300 0.560 0.000 1.083 264 V CB -1.044 31.051 31.823 0.452 0.000 0.665 264 V HN 0.239 nan 8.190 nan 0.000 0.461 265 Y N 2.449 122.986 120.300 0.396 0.000 2.084 265 Y HA -0.134 4.409 4.550 -0.011 0.000 0.279 265 Y C 2.563 178.675 175.900 0.353 0.000 1.119 265 Y CA 2.287 60.587 58.100 0.333 0.000 1.101 265 Y CB -0.841 37.737 38.460 0.195 0.000 0.989 265 Y HN 0.316 nan 8.280 nan 0.000 0.484 266 N N -1.000 117.968 118.700 0.447 0.000 2.132 266 N HA -0.309 4.425 4.740 -0.010 0.000 0.191 266 N C 1.604 177.260 175.510 0.244 0.000 1.015 266 N CA 1.266 54.490 53.050 0.291 0.000 0.864 266 N CB -0.600 38.075 38.487 0.313 0.000 1.006 266 N HN 0.521 nan 8.380 nan 0.000 0.430 267 W N 1.477 122.866 121.300 0.149 0.000 2.322 267 W HA -0.157 4.496 4.660 -0.011 0.000 0.326 267 W C 1.772 178.178 176.519 -0.188 0.000 1.224 267 W CA 1.321 58.629 57.345 -0.062 0.000 1.257 267 W CB -0.735 28.592 29.460 -0.222 0.000 1.174 267 W HN -0.098 nan 8.180 nan 0.000 0.460 268 F N 0.840 121.017 119.950 0.377 0.000 2.063 268 F HA -0.325 4.196 4.527 -0.009 0.000 0.298 268 F C 2.623 178.368 175.800 -0.092 0.000 1.109 268 F CA 2.655 60.761 58.000 0.177 0.000 1.212 268 F CB -1.581 37.556 39.000 0.228 0.000 0.973 268 F HN 0.057 nan 8.300 nan 0.000 0.480 269 A N 0.202 123.048 122.820 0.043 0.000 1.859 269 A HA -0.343 3.970 4.320 -0.010 0.000 0.218 269 A C 2.009 179.528 177.584 -0.108 0.000 1.209 269 A CA 2.570 54.553 52.037 -0.090 0.000 0.639 269 A CB -1.469 17.445 19.000 -0.144 0.000 0.835 269 A HN 0.551 nan 8.150 nan 0.000 0.450 270 N N -1.367 117.247 118.700 -0.144 0.000 2.018 270 N HA -0.227 4.506 4.740 -0.010 0.000 0.196 270 N C 2.131 177.436 175.510 -0.342 0.000 1.043 270 N CA 1.401 54.327 53.050 -0.206 0.000 0.856 270 N CB -0.196 38.166 38.487 -0.209 0.000 1.042 270 N HN 0.292 nan 8.380 nan 0.000 0.423 271 R N 1.821 121.946 120.500 -0.624 0.000 2.096 271 R HA -0.097 4.236 4.340 -0.010 0.000 0.240 271 R C 1.997 178.015 176.300 -0.470 0.000 1.139 271 R CA 1.520 57.126 56.100 -0.825 0.000 0.952 271 R CB -0.507 28.839 30.300 -1.591 0.000 0.854 271 R HN 0.335 nan 8.270 nan 0.000 0.436 272 R N 0.445 120.808 120.500 -0.229 0.000 2.097 272 R HA -0.120 4.214 4.340 -0.010 0.000 0.236 272 R C 2.167 178.423 176.300 -0.072 0.000 1.135 272 R CA 1.894 57.992 56.100 -0.005 0.000 0.934 272 R CB -0.356 29.989 30.300 0.074 0.000 0.846 272 R HN 0.236 nan 8.270 nan 0.000 0.431 273 K N 0.805 121.152 120.400 -0.088 0.000 2.585 273 K HA -0.159 4.155 4.320 -0.010 0.000 0.194 273 K C 1.640 178.187 176.600 -0.088 0.000 1.037 273 K CA 0.667 56.913 56.287 -0.070 0.000 0.964 273 K CB -0.015 32.453 32.500 -0.052 0.000 0.787 273 K HN 0.368 nan 8.250 nan 0.000 0.488 274 E N 1.815 121.928 120.200 -0.144 0.000 2.371 274 E HA -0.093 4.251 4.350 -0.010 0.000 0.194 274 E C -0.153 176.380 176.600 -0.111 0.000 1.012 274 E CA 0.258 56.566 56.400 -0.152 0.000 0.860 274 E CB 0.334 29.878 29.700 -0.260 0.000 0.811 274 E HN 0.295 nan 8.360 nan 0.000 0.502 275 E N 1.107 121.246 120.200 -0.101 0.000 2.110 275 E HA 0.234 4.577 4.350 -0.010 0.000 0.300 275 E C -0.400 176.141 176.600 -0.097 0.000 1.278 275 E CA -0.525 55.824 56.400 -0.085 0.000 1.365 275 E CB 0.966 30.626 29.700 -0.067 0.000 1.283 275 E HN 0.204 nan 8.360 nan 0.000 0.490 276 A N 0.938 123.713 122.820 -0.075 0.000 3.158 276 A HA 0.571 4.884 4.320 -0.010 0.000 0.217 276 A C -0.450 177.071 177.584 -0.106 0.000 1.469 276 A CA -0.741 51.242 52.037 -0.090 0.000 0.885 276 A CB 0.174 19.222 19.000 0.080 0.000 1.662 276 A HN 0.301 nan 8.150 nan 0.000 0.512 277 F N 0.625 120.563 119.950 -0.020 0.000 2.569 277 F HA 0.366 4.886 4.527 -0.011 0.000 0.395 277 F C 0.882 176.672 175.800 -0.016 0.000 1.028 277 F CA 1.061 59.052 58.000 -0.016 0.000 1.158 277 F CB -0.193 38.799 39.000 -0.013 0.000 1.023 277 F HN 0.554 nan 8.300 nan 0.000 0.547 278 R N 0.000 120.557 120.500 0.095 0.000 2.786 278 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 278 R CA 0.000 56.134 56.100 0.057 0.000 0.921 278 R CB 0.000 30.307 30.300 0.011 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535