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 1h9s_1_B DATA FIRST_RESID 124 DATA SEQUENCE QTSARNQWFG TITARDHDDV QQHVDVLLAD GKTRLKVAIT AQSGARLGLD DATA SEQUENCE EGKEVLILLK APWVGITQDE AVAQNADNQL PGIISHIERG AEQCEVLMAL DATA SEQUENCE PDGQTLCATV PVNEATSLEQ GQNVTAYFNA DSVIIAT 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 124 Q HA 0.000 nan 4.340 nan 0.000 0.214 124 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 124 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 124 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 125 T N -1.421 113.082 114.554 -0.086 0.000 2.887 125 T HA 0.493 4.845 4.350 0.002 0.000 0.292 125 T C 1.014 175.640 174.700 -0.124 0.000 1.087 125 T CA 0.070 62.109 62.100 -0.101 0.000 1.009 125 T CB 1.433 70.229 68.868 -0.120 0.000 1.203 125 T HN 0.522 nan 8.240 nan 0.000 0.518 126 S N 0.377 115.997 115.700 -0.133 0.000 2.481 126 S HA 0.203 4.675 4.470 0.002 0.000 0.231 126 S C 1.269 175.738 174.600 -0.218 0.000 0.996 126 S CA 0.068 58.175 58.200 -0.154 0.000 0.942 126 S CB -0.986 62.127 63.200 -0.145 0.000 0.768 126 S HN 1.276 nan 8.310 nan 0.000 0.520 127 A N 2.439 125.099 122.820 -0.266 0.000 2.545 127 A HA 0.286 4.608 4.320 0.002 0.000 0.253 127 A C 1.330 178.723 177.584 -0.318 0.000 1.074 127 A CA -0.440 51.378 52.037 -0.364 0.000 0.760 127 A CB 0.123 18.879 19.000 -0.406 0.000 1.005 127 A HN 0.354 nan 8.150 nan 0.000 0.506 128 R N 1.652 121.958 120.500 -0.322 0.000 2.235 128 R HA -0.013 4.328 4.340 0.002 0.000 0.213 128 R C -0.459 175.669 176.300 -0.286 0.000 1.059 128 R CA 0.504 56.457 56.100 -0.245 0.000 0.997 128 R CB -0.113 30.071 30.300 -0.192 0.000 0.884 128 R HN 0.719 nan 8.270 nan 0.000 0.462 129 N N 1.863 120.281 118.700 -0.470 0.000 2.511 129 N HA 0.149 4.890 4.740 0.002 0.000 0.249 129 N C -0.800 174.155 175.510 -0.925 0.000 0.971 129 N CA -0.103 52.491 53.050 -0.760 0.000 0.938 129 N CB 1.817 39.605 38.487 -1.165 0.000 1.131 129 N HN 0.012 nan 8.380 nan 0.000 0.505 130 Q N 1.921 121.320 119.800 -0.668 0.000 2.394 130 Q HA 0.311 4.653 4.340 0.002 0.000 0.261 130 Q C -1.097 174.750 176.000 -0.254 0.000 1.023 130 Q CA -0.604 54.917 55.803 -0.471 0.000 0.720 130 Q CB 1.844 30.399 28.738 -0.305 0.000 1.241 130 Q HN 0.425 nan 8.270 nan 0.000 0.483 131 W N 2.782 123.962 121.300 -0.200 0.000 2.532 131 W HA 0.400 5.061 4.660 0.001 0.000 0.321 131 W C -0.506 175.917 176.519 -0.159 0.000 1.037 131 W CA -1.420 55.858 57.345 -0.112 0.000 1.220 131 W CB 0.508 29.951 29.460 -0.029 0.000 1.361 131 W HN 0.477 nan 8.180 nan 0.000 0.468 132 F N 1.911 121.994 119.950 0.222 0.000 2.429 132 F HA 0.573 5.101 4.527 0.001 0.000 0.348 132 F C 1.198 177.074 175.800 0.126 0.000 1.109 132 F CA 0.821 58.900 58.000 0.133 0.000 1.232 132 F CB 0.845 39.897 39.000 0.087 0.000 1.157 132 F HN 0.328 nan 8.300 nan 0.000 0.564 133 G N 0.607 109.573 108.800 0.277 0.000 2.682 133 G HA2 0.617 4.578 3.960 0.002 0.000 0.303 133 G HA3 0.617 4.578 3.960 0.002 0.000 0.303 133 G C -1.683 173.308 174.900 0.151 0.000 1.341 133 G CA -0.783 44.429 45.100 0.188 0.000 0.784 133 G HN 0.492 nan 8.290 nan 0.000 0.497 134 T N 0.908 115.529 114.554 0.112 0.000 2.952 134 T HA 0.443 4.794 4.350 0.002 0.000 0.305 134 T C -0.307 174.439 174.700 0.077 0.000 1.064 134 T CA -0.440 61.714 62.100 0.089 0.000 1.008 134 T CB 1.517 70.428 68.868 0.073 0.000 1.078 134 T HN 0.432 nan 8.240 nan 0.000 0.459 135 I N 3.743 124.354 120.570 0.069 0.000 2.618 135 I HA 0.130 4.302 4.170 0.002 0.000 0.284 135 I C 1.878 178.028 176.117 0.055 0.000 1.146 135 I CA 0.341 61.678 61.300 0.061 0.000 1.425 135 I CB 0.641 38.673 38.000 0.053 0.000 1.383 135 I HN 0.939 nan 8.210 nan 0.000 0.562 136 T N 1.960 116.546 114.554 0.054 0.000 2.990 136 T HA 0.542 4.894 4.350 0.002 0.000 0.249 136 T C 0.489 175.217 174.700 0.047 0.000 1.039 136 T CA 0.250 62.379 62.100 0.047 0.000 1.036 136 T CB 0.590 69.484 68.868 0.043 0.000 0.994 136 T HN 0.718 nan 8.240 nan 0.000 0.489 137 A N 0.493 123.345 122.820 0.052 0.000 2.612 137 A HA 0.807 5.128 4.320 0.002 0.000 0.293 137 A C -1.310 176.309 177.584 0.057 0.000 1.075 137 A CA -1.086 50.984 52.037 0.056 0.000 0.680 137 A CB 1.554 20.585 19.000 0.052 0.000 1.279 137 A HN 0.326 nan 8.150 nan 0.000 0.411 138 R N 0.907 121.446 120.500 0.064 0.000 2.548 138 R HA 0.445 4.786 4.340 0.002 0.000 0.280 138 R C -1.480 174.849 176.300 0.048 0.000 1.061 138 R CA -0.413 55.705 56.100 0.031 0.000 0.915 138 R CB 1.511 31.800 30.300 -0.018 0.000 1.210 138 R HN 1.002 nan 8.270 nan 0.000 0.442 139 D N 1.024 121.435 120.400 0.019 0.000 2.451 139 D HA 0.093 4.735 4.640 0.002 0.000 0.259 139 D C -0.144 176.123 176.300 -0.056 0.000 1.201 139 D CA -0.076 53.964 54.000 0.067 0.000 1.028 139 D CB 0.716 41.570 40.800 0.089 0.000 1.095 139 D HN 0.658 nan 8.370 nan 0.000 0.539 140 H N -1.596 117.495 119.070 0.035 0.000 2.549 140 H HA 0.245 4.803 4.556 0.005 0.000 0.253 140 H C -0.754 174.587 175.328 0.022 0.000 1.170 140 H CA -0.576 55.487 56.048 0.024 0.000 0.943 140 H CB 0.121 29.895 29.762 0.019 0.000 1.849 140 H HN 0.256 nan 8.280 nan 0.000 0.603 141 D N 0.650 121.086 120.400 0.059 0.000 2.423 141 D HA -0.070 4.572 4.640 0.002 0.000 0.238 141 D C 0.517 176.830 176.300 0.023 0.000 1.142 141 D CA 0.444 54.471 54.000 0.047 0.000 0.884 141 D CB 1.231 42.061 40.800 0.050 0.000 1.199 141 D HN 0.416 nan 8.370 nan 0.000 0.438 142 D N 0.885 121.300 120.400 0.026 0.000 2.317 142 D HA -0.058 4.584 4.640 0.002 0.000 0.211 142 D C 1.534 177.834 176.300 -0.000 0.000 0.966 142 D CA 0.637 54.648 54.000 0.017 0.000 0.876 142 D CB 0.725 41.537 40.800 0.020 0.000 0.927 142 D HN 0.115 nan 8.370 nan 0.000 0.519 143 V N -0.694 119.216 119.914 -0.008 0.000 3.058 143 V HA 0.100 4.221 4.120 0.002 0.000 0.233 143 V C 0.466 176.536 176.094 -0.040 0.000 1.255 143 V CA 0.077 62.366 62.300 -0.019 0.000 1.267 143 V CB 1.026 32.842 31.823 -0.013 0.000 1.049 143 V HN -0.036 nan 8.190 nan 0.000 0.486 144 Q N 0.824 120.596 119.800 -0.046 0.000 2.292 144 Q HA 0.456 4.797 4.340 0.002 0.000 0.270 144 Q C -1.278 174.654 176.000 -0.114 0.000 1.024 144 Q CA -0.253 55.492 55.803 -0.096 0.000 0.768 144 Q CB 2.009 30.688 28.738 -0.099 0.000 1.250 144 Q HN 0.481 nan 8.270 nan 0.000 0.447 145 Q N 1.498 121.200 119.800 -0.164 0.000 2.248 145 Q HA 0.430 4.771 4.340 0.002 0.000 0.263 145 Q C -1.277 174.561 176.000 -0.270 0.000 1.007 145 Q CA -0.764 54.955 55.803 -0.140 0.000 0.877 145 Q CB 1.798 30.453 28.738 -0.137 0.000 1.315 145 Q HN 0.581 nan 8.270 nan 0.000 0.454 146 H N -0.737 118.313 119.070 -0.033 0.000 2.529 146 H HA 0.558 5.115 4.556 0.001 0.000 0.348 146 H C -0.825 174.494 175.328 -0.015 0.000 1.152 146 H CA -0.705 55.334 56.048 -0.015 0.000 1.202 146 H CB 1.613 31.373 29.762 -0.003 0.000 1.562 146 H HN 0.384 nan 8.280 nan 0.000 0.515 147 V N -0.654 119.324 119.914 0.107 0.000 2.914 147 V HA 0.527 4.648 4.120 0.002 0.000 0.314 147 V C -0.652 175.499 176.094 0.095 0.000 1.084 147 V CA -1.018 61.327 62.300 0.075 0.000 0.963 147 V CB 2.392 34.241 31.823 0.043 0.000 1.025 147 V HN 0.623 nan 8.190 nan 0.000 0.432 148 D N 1.671 122.117 120.400 0.077 0.000 2.168 148 D HA 0.696 5.337 4.640 0.002 0.000 0.246 148 D C -0.715 175.630 176.300 0.076 0.000 1.050 148 D CA -0.034 54.010 54.000 0.073 0.000 0.857 148 D CB 2.098 42.932 40.800 0.056 0.000 1.169 148 D HN 0.565 nan 8.370 nan 0.000 0.453 149 V N 2.555 122.522 119.914 0.089 0.000 2.588 149 V HA 0.317 4.438 4.120 0.002 0.000 0.304 149 V C -0.430 175.718 176.094 0.089 0.000 1.042 149 V CA -0.957 61.401 62.300 0.096 0.000 0.877 149 V CB 2.027 33.925 31.823 0.124 0.000 0.996 149 V HN 0.326 nan 8.190 nan 0.000 0.425 150 L N 5.718 126.987 121.223 0.077 0.000 2.282 150 L HA 0.563 4.904 4.340 0.002 0.000 0.288 150 L C -0.263 176.650 176.870 0.072 0.000 1.033 150 L CA 0.210 55.087 54.840 0.061 0.000 0.807 150 L CB 0.890 42.977 42.059 0.045 0.000 1.209 150 L HN 0.521 nan 8.230 nan 0.000 0.423 151 L N 4.579 125.836 121.223 0.055 0.000 2.466 151 L HA 0.279 4.620 4.340 0.002 0.000 0.257 151 L C 1.668 178.571 176.870 0.054 0.000 1.189 151 L CA -0.010 54.867 54.840 0.061 0.000 0.813 151 L CB 0.720 42.768 42.059 -0.018 0.000 1.118 151 L HN 0.871 nan 8.230 nan 0.000 0.471 152 A N 0.931 123.806 122.820 0.091 0.000 2.131 152 A HA -0.193 4.128 4.320 0.002 0.000 0.220 152 A C 1.546 179.147 177.584 0.029 0.000 1.158 152 A CA 1.497 53.579 52.037 0.075 0.000 0.665 152 A CB -0.725 18.346 19.000 0.118 0.000 0.795 152 A HN 0.933 nan 8.150 nan 0.000 0.460 153 D N -1.612 118.787 120.400 -0.002 0.000 2.371 153 D HA 0.165 4.806 4.640 0.002 0.000 0.221 153 D C 1.263 177.555 176.300 -0.014 0.000 0.986 153 D CA 0.945 54.932 54.000 -0.022 0.000 0.899 153 D CB -0.878 39.886 40.800 -0.059 0.000 0.902 153 D HN 0.792 nan 8.370 nan 0.000 0.530 154 G N 1.062 109.861 108.800 -0.003 0.000 2.155 154 G HA2 -0.383 3.578 3.960 0.002 0.000 0.257 154 G HA3 -0.383 3.578 3.960 0.002 0.000 0.257 154 G C 0.857 175.754 174.900 -0.004 0.000 0.983 154 G CA 0.972 46.073 45.100 0.002 0.000 0.676 154 G HN 0.667 nan 8.290 nan 0.000 0.528 155 K N -2.026 118.365 120.400 -0.015 0.000 2.631 155 K HA 0.150 4.471 4.320 0.002 0.000 0.200 155 K C 0.416 177.003 176.600 -0.021 0.000 1.481 155 K CA 0.558 56.835 56.287 -0.017 0.000 1.087 155 K CB 0.189 32.675 32.500 -0.023 0.000 1.502 155 K HN 0.172 nan 8.250 nan 0.000 0.560 156 T N 3.404 117.934 114.554 -0.040 0.000 2.799 156 T HA 0.232 4.584 4.350 0.002 0.000 0.296 156 T C -0.394 174.303 174.700 -0.005 0.000 0.947 156 T CA -0.141 61.931 62.100 -0.046 0.000 1.141 156 T CB 0.675 69.471 68.868 -0.121 0.000 0.891 156 T HN 0.148 nan 8.240 nan 0.000 0.533 157 R N 2.858 123.364 120.500 0.011 0.000 2.474 157 R HA 0.690 5.031 4.340 0.002 0.000 0.295 157 R C -0.510 175.827 176.300 0.061 0.000 0.980 157 R CA -0.735 55.386 56.100 0.035 0.000 0.934 157 R CB 1.297 31.610 30.300 0.021 0.000 1.101 157 R HN 0.489 nan 8.270 nan 0.000 0.469 158 L N 1.981 123.264 121.223 0.100 0.000 2.333 158 L HA 0.579 4.921 4.340 0.002 0.000 0.263 158 L C -0.798 176.141 176.870 0.115 0.000 1.014 158 L CA -1.419 53.504 54.840 0.139 0.000 0.820 158 L CB 1.970 44.190 42.059 0.269 0.000 1.352 158 L HN 0.288 nan 8.230 nan 0.000 0.421 159 K N 1.490 121.955 120.400 0.109 0.000 2.323 159 K HA 0.689 5.011 4.320 0.002 0.000 0.259 159 K C -1.109 175.593 176.600 0.171 0.000 0.947 159 K CA -0.477 55.880 56.287 0.116 0.000 0.819 159 K CB 2.124 34.666 32.500 0.070 0.000 1.109 159 K HN 0.222 nan 8.250 nan 0.000 0.429 160 V N 1.364 121.382 119.914 0.173 0.000 2.709 160 V HA 0.797 4.918 4.120 0.002 0.000 0.308 160 V C -0.736 175.389 176.094 0.053 0.000 1.062 160 V CA -1.192 61.189 62.300 0.135 0.000 0.901 160 V CB 2.015 33.904 31.823 0.110 0.000 1.003 160 V HN 0.828 nan 8.190 nan 0.000 0.425 161 A N 5.817 128.606 122.820 -0.050 0.000 2.324 161 A HA 0.976 5.298 4.320 0.002 0.000 0.330 161 A C -0.695 176.775 177.584 -0.191 0.000 1.165 161 A CA -0.508 51.343 52.037 -0.309 0.000 0.813 161 A CB 1.098 19.852 19.000 -0.411 0.000 1.197 161 A HN 0.995 nan 8.150 nan 0.000 0.484 162 I N -0.642 119.810 120.570 -0.197 0.000 2.994 162 I HA 0.640 4.812 4.170 0.002 0.000 0.306 162 I C 0.033 176.074 176.117 -0.126 0.000 1.195 162 I CA -0.429 60.796 61.300 -0.125 0.000 1.001 162 I CB 1.114 39.064 38.000 -0.083 0.000 1.244 162 I HN 0.716 nan 8.210 nan 0.000 0.437 163 T N 0.717 115.216 114.554 -0.091 0.000 2.856 163 T HA 0.443 4.794 4.350 0.002 0.000 0.306 163 T C 1.336 175.994 174.700 -0.071 0.000 1.062 163 T CA 0.230 62.284 62.100 -0.076 0.000 1.083 163 T CB 1.006 69.841 68.868 -0.054 0.000 0.984 163 T HN 1.002 nan 8.240 nan 0.000 0.542 164 A N 0.666 123.449 122.820 -0.061 0.000 1.940 164 A HA -0.137 4.184 4.320 0.002 0.000 0.219 164 A C 2.429 179.989 177.584 -0.041 0.000 1.176 164 A CA 1.883 53.887 52.037 -0.056 0.000 0.631 164 A CB -1.101 17.878 19.000 -0.036 0.000 0.814 164 A HN 1.001 nan 8.150 nan 0.000 0.446 165 Q N -0.329 119.453 119.800 -0.030 0.000 2.124 165 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 165 Q C 2.159 178.146 176.000 -0.022 0.000 0.977 165 Q CA 1.830 57.621 55.803 -0.020 0.000 0.850 165 Q CB -0.144 28.584 28.738 -0.016 0.000 0.901 165 Q HN 0.593 nan 8.270 nan 0.000 0.429 166 S N -0.224 115.457 115.700 -0.031 0.000 2.368 166 S HA -0.078 4.394 4.470 0.002 0.000 0.224 166 S C 1.783 176.364 174.600 -0.030 0.000 1.029 166 S CA 0.946 59.129 58.200 -0.029 0.000 0.988 166 S CB -0.511 62.669 63.200 -0.034 0.000 0.838 166 S HN 0.688 nan 8.310 nan 0.000 0.462 167 G N 1.231 110.002 108.800 -0.047 0.000 2.442 167 G HA2 -0.103 3.858 3.960 0.002 0.000 0.219 167 G HA3 -0.103 3.858 3.960 0.002 0.000 0.219 167 G C 1.479 176.360 174.900 -0.032 0.000 1.141 167 G CA 1.033 46.100 45.100 -0.055 0.000 0.763 167 G HN 0.572 nan 8.290 nan 0.000 0.554 168 A N 0.720 123.526 122.820 -0.022 0.000 1.874 168 A HA 0.105 4.426 4.320 0.002 0.000 0.214 168 A C 2.298 179.886 177.584 0.007 0.000 1.189 168 A CA 1.683 53.722 52.037 0.003 0.000 0.615 168 A CB -0.458 18.549 19.000 0.012 0.000 0.830 168 A HN 0.358 nan 8.150 nan 0.000 0.443 169 R N -0.720 119.781 120.500 0.001 0.000 2.091 169 R HA -0.117 4.224 4.340 0.002 0.000 0.238 169 R C 1.317 177.620 176.300 0.006 0.000 1.136 169 R CA 1.758 57.860 56.100 0.003 0.000 0.959 169 R CB -0.367 29.931 30.300 -0.002 0.000 0.856 169 R HN 0.359 nan 8.270 nan 0.000 0.437 170 L N 0.369 121.594 121.223 0.003 0.000 2.554 170 L HA 0.250 4.592 4.340 0.002 0.000 0.226 170 L C 0.965 177.844 176.870 0.015 0.000 1.137 170 L CA 1.218 56.063 54.840 0.008 0.000 0.863 170 L CB -0.019 42.043 42.059 0.005 0.000 0.985 170 L HN 0.519 nan 8.230 nan 0.000 0.451 171 G N 0.681 109.490 108.800 0.015 0.000 2.350 171 G HA2 -0.285 3.677 3.960 0.002 0.000 0.298 171 G HA3 -0.285 3.677 3.960 0.002 0.000 0.298 171 G C 0.211 175.126 174.900 0.026 0.000 1.037 171 G CA -0.050 45.065 45.100 0.024 0.000 1.074 171 G HN 0.281 nan 8.290 nan 0.000 0.511 172 L N 1.048 122.280 121.223 0.015 0.000 2.423 172 L HA 0.297 4.638 4.340 0.002 0.000 0.249 172 L C -0.017 176.868 176.870 0.025 0.000 1.276 172 L CA -0.344 54.506 54.840 0.016 0.000 1.199 172 L CB -0.103 41.956 42.059 0.000 0.000 1.407 172 L HN 0.192 nan 8.230 nan 0.000 0.410 173 D N 0.871 121.296 120.400 0.041 0.000 2.299 173 D HA 0.125 4.766 4.640 0.002 0.000 0.243 173 D C -0.140 176.191 176.300 0.052 0.000 0.982 173 D CA -0.630 53.404 54.000 0.057 0.000 0.924 173 D CB 1.766 42.605 40.800 0.065 0.000 1.238 173 D HN 0.250 nan 8.370 nan 0.000 0.484 174 E N -0.211 120.021 120.200 0.055 0.000 2.765 174 E HA 0.080 4.431 4.350 0.002 0.000 0.256 174 E C 0.834 177.459 176.600 0.043 0.000 0.935 174 E CA 0.956 57.385 56.400 0.048 0.000 0.954 174 E CB -0.014 29.713 29.700 0.045 0.000 0.908 174 E HN 0.708 nan 8.360 nan 0.000 0.500 175 G N 3.729 112.555 108.800 0.043 0.000 2.213 175 G HA2 -0.305 3.657 3.960 0.002 0.000 0.236 175 G HA3 -0.305 3.657 3.960 0.002 0.000 0.236 175 G C 0.213 175.140 174.900 0.045 0.000 0.991 175 G CA 0.243 45.367 45.100 0.041 0.000 0.629 175 G HN 0.568 nan 8.290 nan 0.000 0.517 176 K N 2.163 122.592 120.400 0.047 0.000 2.412 176 K HA 0.428 4.749 4.320 0.002 0.000 0.284 176 K C 0.511 177.149 176.600 0.064 0.000 1.046 176 K CA 0.083 56.400 56.287 0.051 0.000 0.999 176 K CB 0.124 32.651 32.500 0.046 0.000 0.941 176 K HN 0.459 nan 8.250 nan 0.000 0.474 177 E N 2.494 122.736 120.200 0.071 0.000 2.360 177 E HA 0.221 4.573 4.350 0.002 0.000 0.269 177 E C -0.404 176.265 176.600 0.114 0.000 1.022 177 E CA -0.394 56.065 56.400 0.099 0.000 0.887 177 E CB 0.837 30.595 29.700 0.097 0.000 0.990 177 E HN 0.481 nan 8.360 nan 0.000 0.426 178 V N 0.549 120.546 119.914 0.138 0.000 3.181 178 V HA 0.612 4.734 4.120 0.002 0.000 0.308 178 V C -1.504 174.645 176.094 0.093 0.000 1.214 178 V CA -1.256 61.107 62.300 0.105 0.000 1.053 178 V CB 1.750 33.614 31.823 0.069 0.000 1.069 178 V HN 0.450 nan 8.190 nan 0.000 0.441 179 L N 2.207 123.417 121.223 -0.021 0.000 2.325 179 L HA 0.676 5.018 4.340 0.002 0.000 0.281 179 L C -0.710 176.079 176.870 -0.136 0.000 1.004 179 L CA -0.458 54.250 54.840 -0.220 0.000 0.823 179 L CB 1.237 43.059 42.059 -0.394 0.000 1.236 179 L HN 0.645 nan 8.230 nan 0.000 0.415 180 I N 6.204 126.713 120.570 -0.101 0.000 2.395 180 I HA 0.253 4.424 4.170 0.002 0.000 0.289 180 I C -0.284 175.705 176.117 -0.214 0.000 1.023 180 I CA -0.244 61.018 61.300 -0.064 0.000 1.350 180 I CB 1.177 39.231 38.000 0.090 0.000 1.409 180 I HN 0.541 nan 8.210 nan 0.000 0.507 181 L N 7.313 128.426 121.223 -0.184 0.000 2.316 181 L HA 0.412 4.753 4.340 0.002 0.000 0.280 181 L C -0.667 176.061 176.870 -0.237 0.000 1.006 181 L CA -0.652 54.037 54.840 -0.252 0.000 0.836 181 L CB 1.699 43.666 42.059 -0.153 0.000 1.221 181 L HN 0.341 nan 8.230 nan 0.000 0.418 182 L N 4.689 125.621 121.223 -0.485 0.000 2.353 182 L HA 0.398 4.739 4.340 0.002 0.000 0.270 182 L C 0.020 176.499 176.870 -0.653 0.000 1.003 182 L CA -0.228 54.327 54.840 -0.476 0.000 0.862 182 L CB 1.102 42.681 42.059 -0.800 0.000 1.221 182 L HN 0.415 nan 8.230 nan 0.000 0.430 183 K N 3.035 122.806 120.400 -1.049 0.000 2.436 183 K HA 0.232 4.553 4.320 0.002 0.000 0.275 183 K C 1.251 177.346 176.600 -0.841 0.000 0.999 183 K CA 0.694 56.237 56.287 -1.240 0.000 0.980 183 K CB 1.355 32.530 32.500 -2.207 0.000 0.919 183 K HN 0.839 nan 8.250 nan 0.000 0.484 184 A N 5.881 128.363 122.820 -0.563 0.000 1.917 184 A HA -0.101 4.220 4.320 0.002 0.000 0.219 184 A C -0.883 176.540 177.584 -0.267 0.000 1.182 184 A CA 1.202 53.034 52.037 -0.343 0.000 0.633 184 A CB -1.255 17.603 19.000 -0.236 0.000 0.819 184 A HN 0.732 nan 8.150 nan 0.000 0.448 185 P HA -0.079 nan 4.420 nan 0.000 0.234 185 P C 0.429 177.773 177.300 0.073 0.000 1.167 185 P CA 0.496 63.537 63.100 -0.098 0.000 0.763 185 P CB -0.144 31.523 31.700 -0.055 0.000 0.835 186 W N -0.673 120.557 121.300 -0.116 0.000 3.256 186 W HA 0.174 4.835 4.660 0.002 0.000 0.269 186 W C 0.003 176.453 176.519 -0.114 0.000 1.310 186 W CA -0.283 57.000 57.345 -0.103 0.000 1.673 186 W CB -0.792 28.596 29.460 -0.120 0.000 1.115 186 W HN -0.271 nan 8.180 nan 0.000 0.686 187 V N 0.812 120.743 119.914 0.028 0.000 2.394 187 V HA 0.707 4.829 4.120 0.002 0.000 0.282 187 V C 0.779 176.779 176.094 -0.156 0.000 1.031 187 V CA -0.840 61.439 62.300 -0.034 0.000 0.881 187 V CB 0.805 32.604 31.823 -0.040 0.000 0.982 187 V HN -0.019 nan 8.190 nan 0.000 0.451 188 G N 4.652 113.162 108.800 -0.484 0.000 2.477 188 G HA2 0.682 4.644 3.960 0.002 0.000 0.304 188 G HA3 0.682 4.644 3.960 0.002 0.000 0.304 188 G C -0.836 173.933 174.900 -0.218 0.000 1.175 188 G CA -0.510 44.245 45.100 -0.576 0.000 0.907 188 G HN 0.461 nan 8.290 nan 0.000 0.509 189 I N 0.638 121.267 120.570 0.098 0.000 2.447 189 I HA 0.416 4.588 4.170 0.002 0.000 0.287 189 I C -0.115 176.168 176.117 0.277 0.000 1.023 189 I CA -0.334 61.082 61.300 0.194 0.000 1.083 189 I CB 1.342 39.408 38.000 0.111 0.000 1.245 189 I HN 0.457 nan 8.210 nan 0.000 0.434 190 T N 4.633 119.359 114.554 0.287 0.000 2.903 190 T HA 0.414 4.765 4.350 0.002 0.000 0.299 190 T C 0.212 174.963 174.700 0.085 0.000 1.093 190 T CA -0.229 61.974 62.100 0.171 0.000 1.002 190 T CB 1.723 70.636 68.868 0.075 0.000 1.127 190 T HN 0.639 nan 8.240 nan 0.000 0.488 191 Q N 1.075 120.904 119.800 0.048 0.000 2.247 191 Q HA 0.193 4.535 4.340 0.002 0.000 0.211 191 Q C -0.513 175.488 176.000 0.002 0.000 0.861 191 Q CA -0.227 55.592 55.803 0.026 0.000 0.949 191 Q CB 0.605 29.358 28.738 0.026 0.000 1.115 191 Q HN 0.469 nan 8.270 nan 0.000 0.507 192 D N 1.031 121.420 120.400 -0.018 0.000 2.396 192 D HA 0.010 4.651 4.640 0.002 0.000 0.225 192 D C 0.617 176.876 176.300 -0.069 0.000 1.121 192 D CA -0.015 53.960 54.000 -0.042 0.000 0.853 192 D CB 1.511 42.280 40.800 -0.052 0.000 1.043 192 D HN -0.029 nan 8.370 nan 0.000 0.500 193 E N 3.515 123.685 120.200 -0.050 0.000 2.153 193 E HA -0.163 4.188 4.350 0.002 0.000 0.194 193 E C 1.588 178.142 176.600 -0.076 0.000 0.988 193 E CA 1.589 57.957 56.400 -0.054 0.000 0.811 193 E CB -0.012 29.667 29.700 -0.034 0.000 0.746 193 E HN 0.502 nan 8.360 nan 0.000 0.466 194 A N -0.070 122.706 122.820 -0.074 0.000 1.930 194 A HA -0.102 4.219 4.320 0.002 0.000 0.217 194 A C 2.467 179.975 177.584 -0.126 0.000 1.175 194 A CA 1.438 53.427 52.037 -0.081 0.000 0.627 194 A CB -0.658 18.305 19.000 -0.061 0.000 0.815 194 A HN 0.201 nan 8.150 nan 0.000 0.443 195 V N -0.101 119.709 119.914 -0.173 0.000 2.295 195 V HA -0.265 3.856 4.120 0.002 0.000 0.246 195 V C 3.076 178.918 176.094 -0.420 0.000 1.049 195 V CA 2.002 64.121 62.300 -0.302 0.000 1.024 195 V CB -1.220 30.384 31.823 -0.364 0.000 0.648 195 V HN 0.615 nan 8.190 nan 0.000 0.447 196 A N -0.911 121.701 122.820 -0.347 0.000 1.877 196 A HA -0.247 4.075 4.320 0.002 0.000 0.216 196 A C 2.130 179.626 177.584 -0.147 0.000 1.186 196 A CA 1.636 53.523 52.037 -0.250 0.000 0.620 196 A CB -0.489 18.445 19.000 -0.111 0.000 0.822 196 A HN 0.510 nan 8.150 nan 0.000 0.443 197 Q N -0.442 119.289 119.800 -0.115 0.000 2.291 197 Q HA -0.108 4.234 4.340 0.002 0.000 0.205 197 Q C 1.636 177.590 176.000 -0.077 0.000 0.970 197 Q CA 1.386 57.142 55.803 -0.079 0.000 0.876 197 Q CB -0.588 28.114 28.738 -0.061 0.000 0.935 197 Q HN 0.752 nan 8.270 nan 0.000 0.455 198 N N 0.308 118.951 118.700 -0.095 0.000 2.409 198 N HA -0.008 4.733 4.740 0.002 0.000 0.179 198 N C -0.047 175.433 175.510 -0.050 0.000 1.032 198 N CA 0.570 53.578 53.050 -0.071 0.000 0.898 198 N CB 0.131 38.572 38.487 -0.076 0.000 0.971 198 N HN 0.159 nan 8.380 nan 0.000 0.441 199 A N -0.113 122.673 122.820 -0.058 0.000 2.313 199 A HA 0.186 4.507 4.320 0.002 0.000 0.261 199 A C 0.737 178.303 177.584 -0.029 0.000 1.090 199 A CA -0.304 51.738 52.037 0.009 0.000 0.807 199 A CB 0.225 19.294 19.000 0.116 0.000 1.055 199 A HN 0.282 nan 8.150 nan 0.000 0.492 200 D N 0.063 120.446 120.400 -0.029 0.000 2.183 200 D HA -0.025 4.616 4.640 0.002 0.000 0.203 200 D C -0.150 176.069 176.300 -0.135 0.000 0.969 200 D CA 1.239 55.204 54.000 -0.059 0.000 0.842 200 D CB 0.040 40.830 40.800 -0.016 0.000 0.957 200 D HN 0.499 nan 8.370 nan 0.000 0.484 201 N N 0.871 119.404 118.700 -0.278 0.000 2.258 201 N HA 0.326 5.067 4.740 0.002 0.000 0.299 201 N C -1.081 174.216 175.510 -0.355 0.000 1.047 201 N CA -0.383 52.395 53.050 -0.454 0.000 0.814 201 N CB 2.158 39.989 38.487 -1.094 0.000 1.413 201 N HN -0.131 nan 8.380 nan 0.000 0.478 202 Q N 1.185 120.877 119.800 -0.181 0.000 2.304 202 Q HA 0.558 4.899 4.340 0.002 0.000 0.270 202 Q C -1.207 174.796 176.000 0.005 0.000 1.035 202 Q CA -0.446 55.331 55.803 -0.043 0.000 0.781 202 Q CB 2.356 31.082 28.738 -0.020 0.000 1.261 202 Q HN 0.361 nan 8.270 nan 0.000 0.444 203 L N 3.715 124.987 121.223 0.081 0.000 2.417 203 L HA 0.493 4.834 4.340 0.002 0.000 0.259 203 L C -2.444 174.474 176.870 0.079 0.000 1.023 203 L CA -1.706 53.182 54.840 0.080 0.000 0.901 203 L CB 1.090 43.231 42.059 0.136 0.000 1.227 203 L HN 0.422 nan 8.230 nan 0.000 0.454 204 P HA 0.449 nan 4.420 nan 0.000 0.267 204 P C 0.222 177.547 177.300 0.042 0.000 1.200 204 P CA -0.036 63.091 63.100 0.044 0.000 0.772 204 P CB 1.056 32.769 31.700 0.023 0.000 0.855 205 G N 0.652 109.480 108.800 0.046 0.000 2.489 205 G HA2 0.581 4.543 3.960 0.002 0.000 0.305 205 G HA3 0.581 4.543 3.960 0.002 0.000 0.305 205 G C -1.930 172.994 174.900 0.041 0.000 1.311 205 G CA -0.639 44.485 45.100 0.040 0.000 0.813 205 G HN 0.382 nan 8.290 nan 0.000 0.480 206 I N 0.808 121.402 120.570 0.038 0.000 2.436 206 I HA 0.365 4.536 4.170 0.002 0.000 0.289 206 I C -0.027 176.116 176.117 0.042 0.000 1.010 206 I CA -0.686 60.635 61.300 0.036 0.000 1.098 206 I CB 2.129 40.146 38.000 0.028 0.000 1.266 206 I HN 0.285 nan 8.210 nan 0.000 0.434 207 I N 5.178 125.772 120.570 0.041 0.000 2.662 207 I HA -0.052 4.120 4.170 0.002 0.000 0.285 207 I C 1.336 177.481 176.117 0.046 0.000 1.161 207 I CA 0.472 61.798 61.300 0.044 0.000 1.415 207 I CB 0.754 38.773 38.000 0.032 0.000 1.385 207 I HN 0.773 nan 8.210 nan 0.000 0.552 208 S N 4.764 120.504 115.700 0.068 0.000 2.492 208 S HA 0.078 4.549 4.470 0.002 0.000 0.218 208 S C 0.448 175.133 174.600 0.142 0.000 1.016 208 S CA 0.108 58.359 58.200 0.085 0.000 0.916 208 S CB 0.208 63.456 63.200 0.081 0.000 0.791 208 S HN 0.768 nan 8.310 nan 0.000 0.513 209 H N -0.677 118.403 119.070 0.018 0.000 3.094 209 H HA 0.545 5.103 4.556 0.002 0.000 0.346 209 H C -2.176 173.160 175.328 0.013 0.000 1.238 209 H CA -0.690 55.366 56.048 0.013 0.000 1.209 209 H CB 1.480 31.248 29.762 0.011 0.000 1.911 209 H HN 0.196 nan 8.280 nan 0.000 0.540 210 I N 3.067 123.346 120.570 -0.485 0.000 2.534 210 I HA 0.177 4.349 4.170 0.002 0.000 0.288 210 I C -0.522 175.448 176.117 -0.244 0.000 1.077 210 I CA -0.427 60.748 61.300 -0.208 0.000 1.051 210 I CB 2.419 40.336 38.000 -0.137 0.000 1.234 210 I HN 0.448 nan 8.210 nan 0.000 0.425 211 E N 6.887 127.092 120.200 0.008 0.000 2.145 211 E HA 0.425 4.776 4.350 0.002 0.000 0.262 211 E C -0.973 175.641 176.600 0.023 0.000 0.883 211 E CA -0.778 55.660 56.400 0.063 0.000 0.748 211 E CB 1.114 30.905 29.700 0.152 0.000 1.140 211 E HN 0.481 nan 8.360 nan 0.000 0.417 212 R N 2.827 123.329 120.500 0.004 0.000 2.207 212 R HA 0.379 4.720 4.340 0.002 0.000 0.334 212 R C 0.324 176.628 176.300 0.007 0.000 1.013 212 R CA -0.349 55.752 56.100 0.002 0.000 0.858 212 R CB 1.635 31.931 30.300 -0.007 0.000 1.094 212 R HN 0.504 nan 8.270 nan 0.000 0.457 213 G N 0.713 109.517 108.800 0.007 0.000 2.557 213 G HA2 0.377 4.338 3.960 0.002 0.000 0.302 213 G HA3 0.377 4.338 3.960 0.002 0.000 0.302 213 G C 0.703 175.605 174.900 0.003 0.000 1.311 213 G CA -0.177 44.926 45.100 0.005 0.000 1.030 213 G HN 0.589 nan 8.290 nan 0.000 0.509 214 A N -1.134 121.687 122.820 0.002 0.000 1.898 214 A HA 0.061 4.383 4.320 0.002 0.000 0.216 214 A C 1.917 179.503 177.584 0.003 0.000 1.181 214 A CA 1.963 54.001 52.037 0.002 0.000 0.620 214 A CB -0.223 18.778 19.000 0.002 0.000 0.819 214 A HN 0.666 nan 8.150 nan 0.000 0.442 215 E N -2.021 118.180 120.200 0.002 0.000 2.364 215 E HA 0.099 4.450 4.350 0.002 0.000 0.203 215 E C -0.060 176.543 176.600 0.004 0.000 0.888 215 E CA 0.018 56.420 56.400 0.004 0.000 0.989 215 E CB 0.317 30.019 29.700 0.003 0.000 0.985 215 E HN 0.432 nan 8.360 nan 0.000 0.499 216 Q N -0.191 119.610 119.800 0.002 0.000 2.458 216 Q HA 0.398 4.740 4.340 0.002 0.000 0.282 216 Q C -1.074 174.927 176.000 0.002 0.000 1.106 216 Q CA -0.564 55.240 55.803 0.001 0.000 0.814 216 Q CB 2.482 31.216 28.738 -0.006 0.000 1.425 216 Q HN 0.064 nan 8.270 nan 0.000 0.437 217 C N 0.781 120.082 119.300 0.003 0.000 2.408 217 C HA 0.450 4.912 4.460 0.002 0.000 0.321 217 C C -0.328 174.667 174.990 0.008 0.000 1.245 217 C CA -0.267 58.755 59.018 0.007 0.000 1.523 217 C CB 0.907 28.652 27.740 0.008 0.000 2.178 217 C HN 0.895 nan 8.230 nan 0.000 0.488 218 E N 3.812 124.024 120.200 0.020 0.000 2.115 218 E HA 0.545 4.897 4.350 0.002 0.000 0.282 218 E C -1.217 175.412 176.600 0.049 0.000 0.987 218 E CA -0.282 56.134 56.400 0.025 0.000 0.797 218 E CB 1.002 30.720 29.700 0.029 0.000 1.086 218 E HN 0.590 nan 8.360 nan 0.000 0.397 219 V N 6.699 126.635 119.914 0.038 0.000 2.347 219 V HA 0.280 4.402 4.120 0.002 0.000 0.280 219 V C -0.027 176.104 176.094 0.063 0.000 1.021 219 V CA -0.658 61.671 62.300 0.049 0.000 0.847 219 V CB 1.013 32.859 31.823 0.040 0.000 0.990 219 V HN 0.680 nan 8.190 nan 0.000 0.444 220 L N 5.795 127.073 121.223 0.090 0.000 2.295 220 L HA 0.644 4.986 4.340 0.002 0.000 0.285 220 L C -0.235 176.687 176.870 0.086 0.000 1.035 220 L CA -0.190 54.704 54.840 0.090 0.000 0.806 220 L CB 1.571 43.693 42.059 0.104 0.000 1.214 220 L HN 0.591 nan 8.230 nan 0.000 0.426 221 M N 3.103 122.753 119.600 0.084 0.000 2.259 221 M HA 0.556 5.037 4.480 0.002 0.000 0.304 221 M C -0.730 175.613 176.300 0.071 0.000 1.019 221 M CA -0.523 54.825 55.300 0.078 0.000 0.922 221 M CB 1.989 34.643 32.600 0.089 0.000 1.600 221 M HN 0.684 nan 8.290 nan 0.000 0.433 222 A N 5.829 128.682 122.820 0.056 0.000 2.404 222 A HA 0.539 4.860 4.320 0.002 0.000 0.273 222 A C -0.644 176.957 177.584 0.029 0.000 1.144 222 A CA -0.394 51.667 52.037 0.041 0.000 0.806 222 A CB 0.024 19.044 19.000 0.034 0.000 1.080 222 A HN 0.928 nan 8.150 nan 0.000 0.509 223 L N 3.620 124.850 121.223 0.012 0.000 2.439 223 L HA 0.286 4.627 4.340 0.002 0.000 0.259 223 L C -1.219 175.641 176.870 -0.016 0.000 1.129 223 L CA -1.707 53.124 54.840 -0.015 0.000 0.803 223 L CB 0.834 42.854 42.059 -0.065 0.000 1.161 223 L HN 0.481 nan 8.230 nan 0.000 0.462 224 P HA -0.182 nan 4.420 nan 0.000 0.218 224 P C 0.509 177.798 177.300 -0.019 0.000 1.146 224 P CA 1.149 64.239 63.100 -0.016 0.000 0.813 224 P CB -0.009 31.679 31.700 -0.020 0.000 0.778 225 D N -2.035 118.347 120.400 -0.030 0.000 2.340 225 D HA 0.054 4.695 4.640 0.002 0.000 0.220 225 D C 1.443 177.734 176.300 -0.015 0.000 1.039 225 D CA 0.719 54.704 54.000 -0.026 0.000 0.866 225 D CB -0.676 40.099 40.800 -0.041 0.000 0.913 225 D HN 0.246 nan 8.370 nan 0.000 0.523 226 G N 0.369 109.163 108.800 -0.010 0.000 2.217 226 G HA2 -0.337 3.624 3.960 0.002 0.000 0.246 226 G HA3 -0.337 3.624 3.960 0.002 0.000 0.246 226 G C 0.224 175.128 174.900 0.008 0.000 0.990 226 G CA 0.327 45.428 45.100 0.002 0.000 0.627 226 G HN 0.624 nan 8.290 nan 0.000 0.522 227 Q N 0.707 120.505 119.800 -0.003 0.000 2.492 227 Q HA 0.554 4.895 4.340 0.002 0.000 0.238 227 Q C -0.159 175.865 176.000 0.039 0.000 1.045 227 Q CA 0.919 56.732 55.803 0.017 0.000 0.934 227 Q CB 0.413 29.145 28.738 -0.011 0.000 1.276 227 Q HN 0.227 nan 8.270 nan 0.000 0.521 228 T N 2.989 117.590 114.554 0.079 0.000 2.770 228 T HA 0.397 4.748 4.350 0.002 0.000 0.283 228 T C -0.796 173.996 174.700 0.153 0.000 0.988 228 T CA -0.569 61.585 62.100 0.091 0.000 0.957 228 T CB 0.501 69.410 68.868 0.068 0.000 0.930 228 T HN 0.565 nan 8.240 nan 0.000 0.443 229 L N 3.021 124.343 121.223 0.164 0.000 2.399 229 L HA 0.759 5.100 4.340 0.002 0.000 0.266 229 L C -0.458 176.488 176.870 0.127 0.000 1.114 229 L CA -0.534 54.450 54.840 0.240 0.000 0.804 229 L CB 0.795 43.020 42.059 0.278 0.000 1.146 229 L HN 0.784 nan 8.230 nan 0.000 0.451 230 C N 4.772 124.113 119.300 0.069 0.000 2.396 230 C HA 0.904 5.366 4.460 0.002 0.000 0.321 230 C C -0.000 174.968 174.990 -0.036 0.000 1.233 230 C CA -0.160 58.861 59.018 0.005 0.000 1.440 230 C CB 0.223 27.938 27.740 -0.041 0.000 2.110 230 C HN 0.990 nan 8.230 nan 0.000 0.473 231 A N 4.265 127.074 122.820 -0.019 0.000 2.365 231 A HA 0.823 5.144 4.320 0.002 0.000 0.318 231 A C -0.228 177.332 177.584 -0.040 0.000 1.091 231 A CA -0.269 51.744 52.037 -0.041 0.000 0.763 231 A CB 1.277 20.271 19.000 -0.009 0.000 1.248 231 A HN 0.825 nan 8.150 nan 0.000 0.442 232 T N 1.926 116.443 114.554 -0.061 0.000 2.770 232 T HA 0.520 4.872 4.350 0.002 0.000 0.297 232 T C -0.532 174.154 174.700 -0.023 0.000 0.997 232 T CA -0.176 61.896 62.100 -0.046 0.000 0.949 232 T CB 0.542 69.369 68.868 -0.069 0.000 0.941 232 T HN 0.459 nan 8.240 nan 0.000 0.457 233 V N 6.346 126.257 119.914 -0.005 0.000 2.495 233 V HA 0.404 4.526 4.120 0.002 0.000 0.298 233 V C -2.322 173.780 176.094 0.013 0.000 1.031 233 V CA -2.672 59.633 62.300 0.009 0.000 0.871 233 V CB 1.744 33.578 31.823 0.019 0.000 0.988 233 V HN 0.602 nan 8.190 nan 0.000 0.432 234 P HA -0.028 nan 4.420 nan 0.000 0.263 234 P C 0.977 178.288 177.300 0.018 0.000 1.175 234 P CA 0.476 63.587 63.100 0.019 0.000 0.761 234 P CB 0.665 32.380 31.700 0.025 0.000 0.794 235 V N 3.824 123.746 119.914 0.013 0.000 2.380 235 V HA -0.310 3.811 4.120 0.002 0.000 0.251 235 V C 1.882 177.984 176.094 0.014 0.000 1.063 235 V CA 2.781 65.088 62.300 0.012 0.000 1.055 235 V CB -1.256 30.572 31.823 0.008 0.000 0.657 235 V HN 0.716 nan 8.190 nan 0.000 0.455 236 N N -0.643 118.067 118.700 0.017 0.000 2.512 236 N HA -0.142 4.600 4.740 0.002 0.000 0.183 236 N C 1.451 176.975 175.510 0.024 0.000 1.073 236 N CA 1.537 54.598 53.050 0.018 0.000 0.911 236 N CB -0.281 38.217 38.487 0.018 0.000 0.964 236 N HN 0.653 nan 8.380 nan 0.000 0.447 237 E N -0.974 119.243 120.200 0.029 0.000 2.474 237 E HA 0.202 4.553 4.350 0.002 0.000 0.195 237 E C 0.410 177.033 176.600 0.039 0.000 1.039 237 E CA 0.103 56.527 56.400 0.040 0.000 0.881 237 E CB 0.453 30.185 29.700 0.052 0.000 0.970 237 E HN 0.575 nan 8.360 nan 0.000 0.486 238 A N 0.895 123.732 122.820 0.028 0.000 2.538 238 A HA 0.050 4.371 4.320 0.002 0.000 0.269 238 A C 1.898 179.491 177.584 0.015 0.000 1.231 238 A CA 0.004 52.055 52.037 0.024 0.000 0.948 238 A CB -0.310 18.701 19.000 0.018 0.000 1.110 238 A HN 0.213 nan 8.150 nan 0.000 0.529 239 T N -1.615 112.948 114.554 0.015 0.000 2.867 239 T HA -0.150 4.202 4.350 0.002 0.000 0.268 239 T C 1.839 176.544 174.700 0.009 0.000 1.057 239 T CA 1.992 64.098 62.100 0.010 0.000 1.136 239 T CB -0.537 68.337 68.868 0.010 0.000 0.874 239 T HN 0.668 nan 8.240 nan 0.000 0.466 240 S N 0.687 116.395 115.700 0.014 0.000 2.548 240 S HA 0.329 4.800 4.470 0.002 0.000 0.215 240 S C 0.646 175.253 174.600 0.011 0.000 0.976 240 S CA -0.648 57.559 58.200 0.012 0.000 0.908 240 S CB -0.698 62.510 63.200 0.015 0.000 0.781 240 S HN 0.515 nan 8.310 nan 0.000 0.519 241 L N 2.131 123.362 121.223 0.014 0.000 2.416 241 L HA 0.449 4.791 4.340 0.002 0.000 0.272 241 L C 0.148 177.017 176.870 -0.001 0.000 1.161 241 L CA 0.194 55.042 54.840 0.013 0.000 0.845 241 L CB 0.353 42.424 42.059 0.019 0.000 1.119 241 L HN 0.299 nan 8.230 nan 0.000 0.464 242 E N 2.022 122.220 120.200 -0.002 0.000 2.356 242 E HA 0.191 4.543 4.350 0.002 0.000 0.275 242 E C -1.315 175.277 176.600 -0.013 0.000 0.904 242 E CA -0.927 55.465 56.400 -0.015 0.000 0.757 242 E CB 2.270 31.963 29.700 -0.012 0.000 1.232 242 E HN 0.472 nan 8.360 nan 0.000 0.442 243 Q N 0.455 120.237 119.800 -0.029 0.000 2.333 243 Q HA 0.032 4.373 4.340 0.002 0.000 0.299 243 Q C 0.727 176.727 176.000 0.001 0.000 1.067 243 Q CA 1.884 57.678 55.803 -0.016 0.000 0.943 243 Q CB 0.250 28.970 28.738 -0.030 0.000 1.233 243 Q HN 0.882 nan 8.270 nan 0.000 0.401 244 G N 2.473 111.280 108.800 0.012 0.000 2.217 244 G HA2 -0.279 3.682 3.960 0.002 0.000 0.246 244 G HA3 -0.279 3.682 3.960 0.002 0.000 0.246 244 G C -0.094 174.814 174.900 0.015 0.000 0.990 244 G CA 0.339 45.447 45.100 0.014 0.000 0.627 244 G HN 0.633 nan 8.290 nan 0.000 0.522 245 Q N 0.659 120.469 119.800 0.015 0.000 2.340 245 Q HA 0.366 4.707 4.340 0.002 0.000 0.249 245 Q C -0.104 175.911 176.000 0.024 0.000 0.957 245 Q CA -0.451 55.363 55.803 0.018 0.000 0.882 245 Q CB 0.518 29.267 28.738 0.018 0.000 1.235 245 Q HN 0.306 nan 8.270 nan 0.000 0.439 246 N N 1.610 120.324 118.700 0.022 0.000 2.430 246 N HA 0.215 4.956 4.740 0.002 0.000 0.265 246 N C -0.563 174.967 175.510 0.033 0.000 1.100 246 N CA 0.094 53.159 53.050 0.026 0.000 0.961 246 N CB 1.151 39.650 38.487 0.020 0.000 1.075 246 N HN 0.367 nan 8.380 nan 0.000 0.478 247 V N -0.148 119.793 119.914 0.045 0.000 3.105 247 V HA 0.701 4.823 4.120 0.002 0.000 0.311 247 V C -0.135 176.004 176.094 0.076 0.000 1.287 247 V CA -0.708 61.629 62.300 0.061 0.000 1.066 247 V CB 1.946 33.813 31.823 0.075 0.000 1.105 247 V HN 0.424 nan 8.190 nan 0.000 0.462 248 T N 1.429 116.048 114.554 0.107 0.000 2.841 248 T HA 0.802 5.154 4.350 0.002 0.000 0.285 248 T C -0.170 174.669 174.700 0.232 0.000 0.991 248 T CA 0.184 62.363 62.100 0.133 0.000 0.966 248 T CB 1.276 70.201 68.868 0.095 0.000 0.962 248 T HN 1.353 nan 8.240 nan 0.000 0.438 249 A N 3.390 126.344 122.820 0.224 0.000 2.363 249 A HA 0.759 5.080 4.320 0.002 0.000 0.270 249 A C -0.785 177.015 177.584 0.360 0.000 1.121 249 A CA -0.440 51.762 52.037 0.275 0.000 0.800 249 A CB -0.051 19.111 19.000 0.270 0.000 1.052 249 A HN 0.902 nan 8.150 nan 0.000 0.493 250 Y N -0.412 120.029 120.300 0.236 0.000 2.562 250 Y HA 0.801 5.352 4.550 0.002 0.000 0.345 250 Y C -1.031 175.050 175.900 0.302 0.000 1.045 250 Y CA -2.266 55.909 58.100 0.124 0.000 1.028 250 Y CB 1.059 39.539 38.460 0.033 0.000 1.297 250 Y HN 0.875 nan 8.280 nan 0.000 0.463 251 F N -0.958 119.086 119.950 0.157 0.000 2.719 251 F HA 0.579 5.107 4.527 0.002 0.000 0.309 251 F C -1.588 174.288 175.800 0.127 0.000 1.138 251 F CA -1.654 56.394 58.000 0.081 0.000 0.943 251 F CB 1.142 40.191 39.000 0.081 0.000 1.304 251 F HN 0.581 nan 8.300 nan 0.000 0.445 252 N N -0.053 118.800 118.700 0.255 0.000 2.463 252 N HA 0.552 5.293 4.740 0.002 0.000 0.270 252 N C 0.720 176.346 175.510 0.193 0.000 1.205 252 N CA -0.210 52.926 53.050 0.144 0.000 0.974 252 N CB 1.580 40.122 38.487 0.091 0.000 1.197 252 N HN 0.830 nan 8.380 nan 0.000 0.504 253 A N 0.607 123.508 122.820 0.135 0.000 1.972 253 A HA -0.177 4.144 4.320 0.002 0.000 0.219 253 A C 1.266 178.907 177.584 0.094 0.000 1.169 253 A CA 1.660 53.793 52.037 0.161 0.000 0.635 253 A CB -0.438 18.691 19.000 0.215 0.000 0.810 253 A HN 0.866 nan 8.150 nan 0.000 0.446 254 D N -0.919 119.502 120.400 0.036 0.000 2.328 254 D HA 0.085 4.726 4.640 0.002 0.000 0.226 254 D C 0.803 177.005 176.300 -0.164 0.000 1.066 254 D CA 0.751 54.712 54.000 -0.065 0.000 0.861 254 D CB -0.325 40.430 40.800 -0.075 0.000 0.912 254 D HN 0.199 nan 8.370 nan 0.000 0.521 255 S N -0.492 115.135 115.700 -0.123 0.000 2.572 255 S HA 0.207 4.679 4.470 0.002 0.000 0.228 255 S C 0.301 174.785 174.600 -0.195 0.000 0.963 255 S CA -0.467 57.528 58.200 -0.342 0.000 0.939 255 S CB 0.693 63.826 63.200 -0.110 0.000 0.804 255 S HN 0.112 nan 8.310 nan 0.000 0.480 256 V N 1.887 121.781 119.914 -0.033 0.000 2.715 256 V HA 0.514 4.635 4.120 0.002 0.000 0.310 256 V C -0.413 175.707 176.094 0.043 0.000 1.054 256 V CA -0.816 61.531 62.300 0.079 0.000 0.928 256 V CB 1.966 33.865 31.823 0.128 0.000 1.007 256 V HN 0.242 nan 8.190 nan 0.000 0.437 257 I N 4.307 124.931 120.570 0.090 0.000 2.412 257 I HA 0.470 4.641 4.170 0.002 0.000 0.296 257 I C -0.514 175.610 176.117 0.011 0.000 0.987 257 I CA -0.417 60.908 61.300 0.041 0.000 1.180 257 I CB 1.795 39.837 38.000 0.071 0.000 1.340 257 I HN 0.408 nan 8.210 nan 0.000 0.455 258 I N 5.336 125.907 120.570 0.003 0.000 2.353 258 I HA 0.549 4.720 4.170 0.002 0.000 0.293 258 I C 0.144 176.255 176.117 -0.010 0.000 0.992 258 I CA -0.202 61.098 61.300 -0.000 0.000 1.268 258 I CB 1.535 39.542 38.000 0.011 0.000 1.387 258 I HN 0.589 nan 8.210 nan 0.000 0.478 259 A N 4.361 127.167 122.820 -0.023 0.000 2.380 259 A HA 0.835 5.156 4.320 0.002 0.000 0.315 259 A C -0.113 177.470 177.584 -0.002 0.000 1.101 259 A CA -0.511 51.513 52.037 -0.022 0.000 0.771 259 A CB 1.450 20.421 19.000 -0.047 0.000 1.287 259 A HN 0.707 nan 8.150 nan 0.000 0.436 260 T N 0.000 114.562 114.554 0.013 0.000 3.816 260 T HA 0.000 4.351 4.350 0.002 0.000 0.228 260 T CA 0.000 62.123 62.100 0.038 0.000 1.349 260 T CB 0.000 68.890 68.868 0.036 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658