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 2qkk_1_M DATA FIRST_RESID 138 DATA SEQUENCE DFVVVYTDGC CSSNGRRRPR AGIGVYWGPG HPLNVGIRLP GRQTNQRAEI DATA SEQUENCE HAACKAIEQA KTQNINKLVL YTNSMFTING ITNWVQGWKK NGWKTSAGKE DATA SEQUENCE VINKEDFVAL ERLTQGMDIQ WMHVPGHSGF IGNEEADRLA REGAK 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 138 D HA 0.000 nan 4.640 nan 0.000 0.175 138 D C 0.000 176.299 176.300 -0.001 0.000 2.045 138 D CA 0.000 54.033 54.000 0.055 0.000 0.868 138 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 139 F N 0.324 120.273 119.950 -0.002 0.000 2.371 139 F HA 0.636 5.162 4.527 -0.000 0.000 0.329 139 F C 0.774 176.576 175.800 0.002 0.000 1.107 139 F CA -0.889 57.104 58.000 -0.010 0.000 1.137 139 F CB 2.071 41.053 39.000 -0.030 0.000 1.214 139 F HN 0.046 nan 8.300 nan 0.000 0.536 140 V N 3.332 123.344 119.914 0.163 0.000 2.483 140 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 140 V C -0.553 175.590 176.094 0.083 0.000 1.035 140 V CA -0.847 61.533 62.300 0.134 0.000 0.896 140 V CB 1.764 33.688 31.823 0.167 0.000 0.986 140 V HN 0.466 nan 8.190 nan 0.000 0.447 141 V N 5.222 125.162 119.914 0.043 0.000 2.481 141 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 141 V C -0.133 175.822 176.094 -0.231 0.000 1.042 141 V CA -0.511 61.750 62.300 -0.065 0.000 0.928 141 V CB 1.571 33.388 31.823 -0.010 0.000 0.986 141 V HN 0.600 nan 8.190 nan 0.000 0.462 142 V N 4.862 124.518 119.914 -0.431 0.000 3.012 142 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 142 V C -2.017 173.730 176.094 -0.579 0.000 1.166 142 V CA -0.492 61.412 62.300 -0.660 0.000 0.974 142 V CB 2.489 33.627 31.823 -1.141 0.000 1.040 142 V HN 0.761 nan 8.190 nan 0.000 0.428 143 Y N 3.378 123.531 120.300 -0.245 0.000 2.364 143 Y HA 0.737 5.287 4.550 -0.000 0.000 0.340 143 Y C 0.631 176.476 175.900 -0.091 0.000 0.975 143 Y CA -0.171 57.889 58.100 -0.068 0.000 1.089 143 Y CB 2.296 40.763 38.460 0.012 0.000 1.192 143 Y HN 0.782 nan 8.280 nan 0.000 0.454 144 T N -0.881 113.733 114.554 0.101 0.000 2.930 144 T HA 0.741 5.091 4.350 -0.000 0.000 0.290 144 T C -1.441 173.331 174.700 0.119 0.000 1.052 144 T CA -0.678 61.464 62.100 0.071 0.000 1.017 144 T CB 2.473 71.363 68.868 0.036 0.000 1.137 144 T HN 0.489 nan 8.240 nan 0.000 0.511 145 D N -0.899 119.561 120.400 0.100 0.000 2.769 145 D HA 0.533 5.173 4.640 -0.000 0.000 0.219 145 D C -0.508 175.846 176.300 0.090 0.000 1.245 145 D CA -0.203 53.857 54.000 0.099 0.000 0.801 145 D CB 1.917 42.761 40.800 0.073 0.000 1.598 145 D HN 0.995 nan 8.370 nan 0.000 0.485 146 G N 0.595 109.452 108.800 0.095 0.000 2.371 146 G HA2 0.563 4.522 3.960 -0.000 0.000 0.326 146 G HA3 0.563 4.522 3.960 -0.000 0.000 0.326 146 G C -0.820 174.120 174.900 0.066 0.000 1.127 146 G CA -0.476 44.675 45.100 0.084 0.000 0.885 146 G HN 0.545 nan 8.290 nan 0.000 0.477 147 C N 1.312 120.644 119.300 0.053 0.000 2.547 147 C HA 0.785 5.245 4.460 -0.000 0.000 0.313 147 C C -0.497 174.512 174.990 0.032 0.000 1.191 147 C CA -0.784 58.259 59.018 0.042 0.000 1.474 147 C CB 0.372 28.133 27.740 0.035 0.000 2.081 147 C HN 0.970 nan 8.230 nan 0.000 0.476 148 C N 6.498 125.815 119.300 0.027 0.000 2.892 148 C HA 0.664 5.124 4.460 -0.000 0.000 0.360 148 C C 0.126 175.125 174.990 0.016 0.000 1.054 148 C CA -0.136 58.893 59.018 0.018 0.000 1.326 148 C CB -0.027 27.721 27.740 0.014 0.000 1.806 148 C HN 1.173 nan 8.230 nan 0.000 0.490 149 S N 4.040 119.748 115.700 0.013 0.000 2.580 149 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 149 S C 0.562 175.167 174.600 0.008 0.000 1.329 149 S CA 0.413 58.620 58.200 0.012 0.000 1.036 149 S CB 1.138 64.344 63.200 0.011 0.000 0.919 149 S HN 1.691 nan 8.310 nan 0.000 0.515 150 S N 0.775 116.479 115.700 0.007 0.000 3.550 150 S HA -0.207 4.263 4.470 -0.000 0.000 0.372 150 S C 0.031 174.632 174.600 0.003 0.000 0.966 150 S CA 0.740 58.942 58.200 0.004 0.000 1.229 150 S CB -2.003 61.199 63.200 0.003 0.000 0.917 150 S HN 0.948 nan 8.310 nan 0.000 0.496 151 N N 1.221 119.923 118.700 0.003 0.000 2.438 151 N HA 0.410 5.149 4.740 -0.000 0.000 0.267 151 N C 1.024 176.533 175.510 -0.002 0.000 1.222 151 N CA 1.498 54.548 53.050 -0.000 0.000 0.930 151 N CB 0.202 38.689 38.487 0.000 0.000 1.083 151 N HN 0.687 nan 8.380 nan 0.000 0.476 152 G N 2.036 110.833 108.800 -0.003 0.000 2.143 152 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 152 G C 0.352 175.251 174.900 -0.001 0.000 0.991 152 G CA 0.304 45.402 45.100 -0.003 0.000 0.689 152 G HN 0.646 nan 8.290 nan 0.000 0.522 153 R N -1.716 118.783 120.500 -0.001 0.000 3.112 153 R HA 0.803 5.142 4.340 -0.000 0.000 0.227 153 R C 2.021 178.321 176.300 -0.001 0.000 1.519 153 R CA -0.099 56.000 56.100 -0.000 0.000 1.051 153 R CB 0.218 30.518 30.300 0.001 0.000 1.652 153 R HN 0.263 nan 8.270 nan 0.000 0.517 154 R N 0.471 120.970 120.500 -0.000 0.000 2.154 154 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 154 R C 1.265 177.564 176.300 -0.001 0.000 1.121 154 R CA 2.628 58.728 56.100 -0.001 0.000 0.915 154 R CB -1.649 28.651 30.300 -0.000 0.000 0.856 154 R HN 0.625 nan 8.270 nan 0.000 0.431 155 R N 1.357 121.856 120.500 -0.001 0.000 2.487 155 R HA 0.547 4.887 4.340 -0.000 0.000 0.288 155 R C -2.817 173.482 176.300 -0.001 0.000 1.394 155 R CA -1.587 54.512 56.100 -0.001 0.000 1.155 155 R CB -0.041 30.259 30.300 -0.001 0.000 1.156 155 R HN 0.514 nan 8.270 nan 0.000 0.553 156 P HA 0.210 nan 4.420 nan 0.000 0.267 156 P C -0.534 176.765 177.300 -0.001 0.000 1.200 156 P CA -0.215 62.884 63.100 -0.001 0.000 0.772 156 P CB 0.665 32.364 31.700 -0.003 0.000 0.855 157 R N 1.685 122.186 120.500 0.001 0.000 2.810 157 R HA 0.626 4.966 4.340 -0.000 0.000 0.280 157 R C -1.400 174.903 176.300 0.005 0.000 1.517 157 R CA -0.457 55.644 56.100 0.002 0.000 1.063 157 R CB 0.528 30.829 30.300 0.003 0.000 1.275 157 R HN 0.513 nan 8.270 nan 0.000 0.464 158 A N 1.859 124.681 122.820 0.004 0.000 2.269 158 A HA 0.918 5.238 4.320 -0.000 0.000 0.319 158 A C -0.181 177.410 177.584 0.013 0.000 1.110 158 A CA -0.197 51.846 52.037 0.010 0.000 0.847 158 A CB 1.519 20.525 19.000 0.010 0.000 1.161 158 A HN 0.803 nan 8.150 nan 0.000 0.497 159 G N -1.093 107.721 108.800 0.023 0.000 2.687 159 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 159 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 159 G C -1.129 173.798 174.900 0.045 0.000 1.420 159 G CA -0.081 45.036 45.100 0.029 0.000 0.796 159 G HN 1.570 nan 8.290 nan 0.000 0.485 160 I N -1.609 118.993 120.570 0.053 0.000 2.569 160 I HA 0.851 5.021 4.170 -0.000 0.000 0.290 160 I C 0.051 176.211 176.117 0.072 0.000 1.088 160 I CA -1.003 60.340 61.300 0.071 0.000 1.047 160 I CB 2.163 40.217 38.000 0.089 0.000 1.237 160 I HN 0.786 nan 8.210 nan 0.000 0.421 161 G N 3.554 112.398 108.800 0.073 0.000 2.509 161 G HA2 0.677 4.637 3.960 -0.000 0.000 0.328 161 G HA3 0.677 4.637 3.960 -0.000 0.000 0.328 161 G C -1.166 173.783 174.900 0.081 0.000 1.194 161 G CA -0.955 44.190 45.100 0.076 0.000 0.967 161 G HN 1.110 nan 8.290 nan 0.000 0.488 162 V N 0.601 120.570 119.914 0.093 0.000 3.055 162 V HA 0.297 4.417 4.120 -0.000 0.000 0.249 162 V C -1.972 174.149 176.094 0.044 0.000 1.006 162 V CA -0.832 61.482 62.300 0.024 0.000 0.960 162 V CB 0.329 32.183 31.823 0.053 0.000 1.030 162 V HN 0.855 nan 8.190 nan 0.000 0.508 163 Y N 5.884 126.111 120.300 -0.121 0.000 2.383 163 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 163 Y C 0.342 176.129 175.900 -0.189 0.000 0.986 163 Y CA -0.063 58.003 58.100 -0.057 0.000 1.175 163 Y CB 1.362 39.821 38.460 -0.002 0.000 1.152 163 Y HN 0.771 nan 8.280 nan 0.000 0.511 164 W N 3.845 124.892 121.300 -0.423 0.000 2.996 164 W HA 0.441 5.100 4.660 -0.001 0.000 0.270 164 W C 0.614 176.793 176.519 -0.566 0.000 1.280 164 W CA 0.817 57.855 57.345 -0.512 0.000 1.549 164 W CB 0.838 29.795 29.460 -0.839 0.000 1.079 164 W HN 0.841 nan 8.180 nan 0.000 0.629 165 G N -0.269 107.999 108.800 -0.887 0.000 2.352 165 G HA2 0.083 4.043 3.960 -0.000 0.000 0.305 165 G HA3 0.083 4.043 3.960 -0.000 0.000 0.305 165 G C -3.106 171.672 174.900 -0.204 0.000 1.537 165 G CA -1.374 43.360 45.100 -0.611 0.000 0.959 165 G HN -0.372 nan 8.290 nan 0.000 0.668 166 P HA 0.286 nan 4.420 nan 0.000 0.261 166 P C 1.126 178.520 177.300 0.157 0.000 1.203 166 P CA 1.827 65.088 63.100 0.269 0.000 0.767 166 P CB 0.639 32.450 31.700 0.185 0.000 0.785 167 G N 1.957 110.868 108.800 0.184 0.000 2.153 167 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 167 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 167 G C 0.372 175.332 174.900 0.099 0.000 0.994 167 G CA -0.098 45.071 45.100 0.114 0.000 0.698 167 G HN 0.824 nan 8.290 nan 0.000 0.521 168 H N 1.721 120.826 119.070 0.058 0.000 2.886 168 H HA 0.224 4.780 4.556 -0.000 0.000 0.329 168 H C -0.942 174.401 175.328 0.026 0.000 1.044 168 H CA -0.574 55.491 56.048 0.028 0.000 1.456 168 H CB 1.513 31.302 29.762 0.046 0.000 1.464 168 H HN 0.160 nan 8.280 nan 0.000 0.573 169 P HA -0.077 nan 4.420 nan 0.000 0.244 169 P C 0.531 177.918 177.300 0.144 0.000 1.211 169 P CA 0.412 63.587 63.100 0.125 0.000 0.760 169 P CB 0.371 32.075 31.700 0.006 0.000 0.961 170 L N -0.750 120.601 121.223 0.215 0.000 3.135 170 L HA 0.290 4.630 4.340 -0.000 0.000 0.279 170 L C 0.319 177.292 176.870 0.172 0.000 1.200 170 L CA -0.047 54.755 54.840 -0.063 0.000 1.016 170 L CB -0.331 41.312 42.059 -0.694 0.000 1.391 170 L HN -0.195 nan 8.230 nan 0.000 0.588 171 N N 0.586 119.446 118.700 0.267 0.000 2.421 171 N HA 0.112 4.852 4.740 -0.000 0.000 0.260 171 N C -0.371 175.274 175.510 0.226 0.000 1.173 171 N CA 0.271 53.515 53.050 0.324 0.000 0.960 171 N CB 1.434 40.120 38.487 0.331 0.000 1.273 171 N HN -0.092 nan 8.380 nan 0.000 0.497 172 V N 0.705 120.751 119.914 0.220 0.000 2.881 172 V HA 0.867 4.987 4.120 -0.000 0.000 0.316 172 V C 0.147 176.318 176.094 0.129 0.000 1.070 172 V CA -0.636 61.754 62.300 0.150 0.000 0.976 172 V CB 2.033 33.936 31.823 0.135 0.000 1.038 172 V HN 0.630 nan 8.190 nan 0.000 0.446 173 G N 5.759 114.616 108.800 0.094 0.000 2.975 173 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 173 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 173 G C -0.910 174.025 174.900 0.058 0.000 1.587 173 G CA -0.265 44.880 45.100 0.074 0.000 1.052 173 G HN 0.954 nan 8.290 nan 0.000 0.545 174 I N -1.287 119.318 120.570 0.058 0.000 3.076 174 I HA 0.791 4.961 4.170 -0.000 0.000 0.313 174 I C -0.047 176.090 176.117 0.034 0.000 1.053 174 I CA -1.658 59.669 61.300 0.044 0.000 1.048 174 I CB 1.940 39.967 38.000 0.045 0.000 1.264 174 I HN 0.275 nan 8.210 nan 0.000 0.498 175 R N 2.819 123.332 120.500 0.022 0.000 2.254 175 R HA 0.373 4.713 4.340 -0.000 0.000 0.318 175 R C -0.768 175.532 176.300 -0.000 0.000 1.031 175 R CA -0.839 55.268 56.100 0.012 0.000 0.905 175 R CB 1.175 31.479 30.300 0.007 0.000 1.050 175 R HN 0.735 nan 8.270 nan 0.000 0.456 176 L N 7.995 129.215 121.223 -0.006 0.000 2.700 176 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 176 L C -2.076 174.759 176.870 -0.059 0.000 1.176 176 L CA -0.895 53.923 54.840 -0.037 0.000 0.961 176 L CB 0.113 42.153 42.059 -0.033 0.000 1.249 176 L HN 0.577 nan 8.230 nan 0.000 0.487 177 P HA 0.318 nan 4.420 nan 0.000 0.275 177 P C 0.396 177.638 177.300 -0.097 0.000 1.228 177 P CA 0.677 63.731 63.100 -0.076 0.000 0.786 177 P CB 0.934 32.590 31.700 -0.074 0.000 0.927 178 G N 2.288 111.049 108.800 -0.065 0.000 2.562 178 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.250 178 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.250 178 G C -0.185 174.684 174.900 -0.052 0.000 1.269 178 G CA -0.077 44.987 45.100 -0.060 0.000 0.919 178 G HN 0.854 nan 8.290 nan 0.000 0.574 179 R N 0.185 120.657 120.500 -0.047 0.000 2.505 179 R HA 0.165 4.505 4.340 -0.000 0.000 0.274 179 R C 0.111 176.392 176.300 -0.032 0.000 0.955 179 R CA 1.220 57.301 56.100 -0.032 0.000 1.109 179 R CB 0.033 30.319 30.300 -0.024 0.000 0.890 179 R HN 0.577 nan 8.270 nan 0.000 0.415 180 Q N 2.469 122.257 119.800 -0.020 0.000 2.506 180 Q HA 0.242 4.582 4.340 -0.000 0.000 0.242 180 Q C -1.332 174.663 176.000 -0.008 0.000 1.060 180 Q CA -0.191 55.603 55.803 -0.015 0.000 0.826 180 Q CB 1.590 30.320 28.738 -0.012 0.000 1.169 180 Q HN 0.741 nan 8.270 nan 0.000 0.521 181 T N -1.422 113.129 114.554 -0.005 0.000 2.868 181 T HA 0.325 4.674 4.350 -0.000 0.000 0.306 181 T C 0.665 175.362 174.700 -0.005 0.000 1.224 181 T CA -0.633 61.463 62.100 -0.006 0.000 1.012 181 T CB 1.165 70.025 68.868 -0.013 0.000 1.221 181 T HN 0.556 nan 8.240 nan 0.000 0.499 182 N N 0.763 119.453 118.700 -0.016 0.000 2.067 182 N HA -0.361 4.379 4.740 -0.000 0.000 0.181 182 N C 1.566 177.060 175.510 -0.026 0.000 0.943 182 N CA 2.525 55.562 53.050 -0.021 0.000 0.885 182 N CB -0.175 38.283 38.487 -0.047 0.000 1.036 182 N HN 0.697 nan 8.380 nan 0.000 0.799 183 Q N 0.467 120.207 119.800 -0.100 0.000 1.967 183 Q HA -0.257 4.083 4.340 -0.000 0.000 0.210 183 Q C 2.263 178.271 176.000 0.013 0.000 1.005 183 Q CA 1.712 57.434 55.803 -0.135 0.000 0.862 183 Q CB -1.042 27.463 28.738 -0.388 0.000 0.939 183 Q HN 0.486 nan 8.270 nan 0.000 0.417 184 R N 0.594 121.113 120.500 0.032 0.000 2.224 184 R HA -0.296 4.044 4.340 -0.000 0.000 0.255 184 R C 2.169 178.567 176.300 0.164 0.000 1.130 184 R CA 2.391 58.558 56.100 0.112 0.000 0.957 184 R CB -0.733 29.608 30.300 0.069 0.000 0.907 184 R HN 0.365 nan 8.270 nan 0.000 0.446 185 A N 0.003 122.879 122.820 0.093 0.000 1.834 185 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 185 A C 2.104 179.762 177.584 0.123 0.000 1.203 185 A CA 1.878 53.974 52.037 0.098 0.000 0.621 185 A CB -0.982 18.054 19.000 0.059 0.000 0.841 185 A HN 0.576 nan 8.150 nan 0.000 0.446 186 E N -0.282 119.981 120.200 0.105 0.000 2.086 186 E HA -0.238 4.111 4.350 -0.000 0.000 0.200 186 E C 1.854 178.535 176.600 0.135 0.000 1.012 186 E CA 1.897 58.373 56.400 0.126 0.000 0.812 186 E CB -0.348 29.436 29.700 0.140 0.000 0.743 186 E HN 0.724 nan 8.360 nan 0.000 0.453 187 I N -0.939 119.691 120.570 0.100 0.000 2.315 187 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 187 I C 1.894 177.987 176.117 -0.041 0.000 1.117 187 I CA 1.495 62.799 61.300 0.006 0.000 1.404 187 I CB -0.257 37.626 38.000 -0.196 0.000 1.071 187 I HN 0.175 nan 8.210 nan 0.000 0.419 188 H N 1.296 120.386 119.070 0.033 0.000 2.491 188 H HA 0.038 4.594 4.556 0.000 0.000 0.290 188 H C 2.363 177.730 175.328 0.064 0.000 1.050 188 H CA 1.188 57.261 56.048 0.041 0.000 1.309 188 H CB 0.099 29.876 29.762 0.025 0.000 1.392 188 H HN 0.565 nan 8.280 nan 0.000 0.554 189 A N 1.354 124.272 122.820 0.164 0.000 1.883 189 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 189 A C 2.727 180.373 177.584 0.104 0.000 1.186 189 A CA 1.757 53.870 52.037 0.126 0.000 0.624 189 A CB -0.880 18.188 19.000 0.114 0.000 0.822 189 A HN 0.431 nan 8.150 nan 0.000 0.444 190 A N -0.435 122.452 122.820 0.112 0.000 1.849 190 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 190 A C 2.361 179.992 177.584 0.078 0.000 1.202 190 A CA 1.976 54.072 52.037 0.098 0.000 0.629 190 A CB -1.641 17.509 19.000 0.251 0.000 0.834 190 A HN 0.721 nan 8.150 nan 0.000 0.447 191 C N -0.741 118.612 119.300 0.089 0.000 2.303 191 C HA -0.232 4.228 4.460 -0.000 0.000 0.273 191 C C 2.667 177.721 174.990 0.106 0.000 1.154 191 C CA 1.866 60.937 59.018 0.088 0.000 1.784 191 C CB -1.246 26.538 27.740 0.074 0.000 1.993 191 C HN 0.753 nan 8.230 nan 0.000 0.430 192 K N 1.418 121.893 120.400 0.125 0.000 2.077 192 K HA -0.217 4.103 4.320 -0.000 0.000 0.213 192 K C 2.044 178.739 176.600 0.159 0.000 1.051 192 K CA 2.334 58.701 56.287 0.133 0.000 0.929 192 K CB -0.796 31.784 32.500 0.135 0.000 0.715 192 K HN 0.489 nan 8.250 nan 0.000 0.451 193 A N 0.849 123.751 122.820 0.136 0.000 1.851 193 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 193 A C 2.364 180.079 177.584 0.218 0.000 1.195 193 A CA 2.023 54.159 52.037 0.164 0.000 0.622 193 A CB -0.871 18.082 19.000 -0.077 0.000 0.831 193 A HN 0.588 nan 8.150 nan 0.000 0.444 194 I N -0.065 120.561 120.570 0.094 0.000 2.353 194 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 194 I C 2.293 178.469 176.117 0.098 0.000 1.119 194 I CA 2.191 63.541 61.300 0.085 0.000 1.417 194 I CB -0.424 37.590 38.000 0.024 0.000 1.078 194 I HN 0.631 nan 8.210 nan 0.000 0.421 195 E N 0.834 121.093 120.200 0.097 0.000 2.085 195 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 195 E C 2.068 178.709 176.600 0.069 0.000 0.994 195 E CA 1.399 57.845 56.400 0.077 0.000 0.801 195 E CB -0.594 29.154 29.700 0.079 0.000 0.743 195 E HN 0.653 nan 8.360 nan 0.000 0.453 196 Q N 0.716 120.578 119.800 0.104 0.000 2.030 196 Q HA -0.232 4.107 4.340 -0.000 0.000 0.204 196 Q C 2.416 178.415 176.000 -0.002 0.000 0.986 196 Q CA 1.598 57.436 55.803 0.057 0.000 0.843 196 Q CB -0.387 28.443 28.738 0.153 0.000 0.904 196 Q HN 0.469 nan 8.270 nan 0.000 0.420 197 A N 1.673 124.561 122.820 0.114 0.000 1.870 197 A HA -0.386 3.934 4.320 -0.000 0.000 0.219 197 A C 2.363 179.941 177.584 -0.011 0.000 1.286 197 A CA 3.530 55.616 52.037 0.082 0.000 0.682 197 A CB -1.566 17.526 19.000 0.154 0.000 0.844 197 A HN 0.448 nan 8.150 nan 0.000 0.460 198 K N -1.847 118.559 120.400 0.010 0.000 2.071 198 K HA -0.282 4.038 4.320 -0.000 0.000 0.217 198 K C 2.250 178.833 176.600 -0.028 0.000 1.054 198 K CA 2.959 59.242 56.287 -0.006 0.000 0.937 198 K CB -2.087 30.419 32.500 0.009 0.000 0.719 198 K HN 0.645 nan 8.250 nan 0.000 0.454 199 T N -0.001 114.534 114.554 -0.032 0.000 2.969 199 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 199 T C 1.058 175.716 174.700 -0.071 0.000 1.127 199 T CA 1.456 63.529 62.100 -0.045 0.000 1.102 199 T CB -0.267 68.573 68.868 -0.047 0.000 0.855 199 T HN 0.557 nan 8.240 nan 0.000 0.536 200 Q N 0.891 120.636 119.800 -0.091 0.000 2.186 200 Q HA 0.225 4.565 4.340 -0.000 0.000 0.241 200 Q C 0.099 176.054 176.000 -0.075 0.000 0.849 200 Q CA -0.198 55.541 55.803 -0.107 0.000 1.053 200 Q CB 0.159 28.788 28.738 -0.181 0.000 1.146 200 Q HN 0.455 nan 8.270 nan 0.000 0.475 201 N N 1.354 120.021 118.700 -0.054 0.000 2.689 201 N HA -0.231 4.509 4.740 -0.000 0.000 0.263 201 N C -0.405 175.076 175.510 -0.048 0.000 0.987 201 N CA 0.833 53.857 53.050 -0.043 0.000 0.782 201 N CB -1.028 37.436 38.487 -0.039 0.000 0.903 201 N HN 0.495 nan 8.380 nan 0.000 0.547 202 I N 0.205 120.747 120.570 -0.047 0.000 2.689 202 I HA 0.346 4.516 4.170 -0.000 0.000 0.299 202 I C 0.257 176.343 176.117 -0.052 0.000 1.059 202 I CA -0.711 60.558 61.300 -0.052 0.000 1.055 202 I CB 1.603 39.581 38.000 -0.036 0.000 1.243 202 I HN 0.111 nan 8.210 nan 0.000 0.425 203 N N 5.255 123.904 118.700 -0.085 0.000 2.116 203 N HA 0.106 4.846 4.740 -0.000 0.000 0.230 203 N C -1.245 174.182 175.510 -0.138 0.000 1.326 203 N CA -0.454 52.546 53.050 -0.084 0.000 0.867 203 N CB 0.399 38.843 38.487 -0.071 0.000 1.174 203 N HN 0.662 nan 8.380 nan 0.000 0.506 204 K N 1.220 121.487 120.400 -0.222 0.000 2.716 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.249 204 K C -0.931 175.490 176.600 -0.299 0.000 1.004 204 K CA -0.778 55.270 56.287 -0.399 0.000 0.968 204 K CB 1.464 33.431 32.500 -0.888 0.000 1.214 204 K HN 0.154 nan 8.250 nan 0.000 0.476 205 L N -0.937 120.265 121.223 -0.035 0.000 2.359 205 L HA 0.757 5.096 4.340 -0.000 0.000 0.256 205 L C -1.266 175.635 176.870 0.052 0.000 1.026 205 L CA -1.311 53.566 54.840 0.062 0.000 0.828 205 L CB 2.112 44.164 42.059 -0.011 0.000 1.406 205 L HN 0.203 nan 8.230 nan 0.000 0.413 206 V N 2.574 122.464 119.914 -0.039 0.000 2.370 206 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 206 V C -0.173 175.688 176.094 -0.389 0.000 1.023 206 V CA -0.312 61.846 62.300 -0.236 0.000 0.857 206 V CB 1.410 33.083 31.823 -0.250 0.000 0.985 206 V HN 0.503 nan 8.190 nan 0.000 0.443 207 L N 6.007 126.916 121.223 -0.523 0.000 2.257 207 L HA 0.422 4.762 4.340 -0.000 0.000 0.290 207 L C -0.706 175.943 176.870 -0.369 0.000 1.044 207 L CA 0.112 54.645 54.840 -0.512 0.000 0.810 207 L CB 0.557 42.130 42.059 -0.810 0.000 1.193 207 L HN 0.527 nan 8.230 nan 0.000 0.425 208 Y N 3.366 123.461 120.300 -0.342 0.000 2.700 208 Y HA 0.304 4.854 4.550 -0.000 0.000 0.333 208 Y C 0.909 176.821 175.900 0.019 0.000 1.036 208 Y CA -0.025 57.961 58.100 -0.190 0.000 1.287 208 Y CB 1.163 39.337 38.460 -0.478 0.000 1.132 208 Y HN 0.635 nan 8.280 nan 0.000 0.510 209 T N 0.564 115.254 114.554 0.227 0.000 2.898 209 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 209 T C 0.448 175.291 174.700 0.240 0.000 1.059 209 T CA -0.495 61.753 62.100 0.246 0.000 0.958 209 T CB 0.670 69.714 68.868 0.292 0.000 1.594 209 T HN 0.719 nan 8.240 nan 0.000 0.598 210 N N 0.214 119.067 118.700 0.254 0.000 2.297 210 N HA 0.054 4.794 4.740 -0.000 0.000 0.244 210 N C -0.879 174.871 175.510 0.400 0.000 1.412 210 N CA -0.377 52.825 53.050 0.253 0.000 0.837 210 N CB -0.229 38.316 38.487 0.097 0.000 1.336 210 N HN 0.435 nan 8.380 nan 0.000 0.508 211 S N 0.229 116.144 115.700 0.359 0.000 2.457 211 S HA 0.320 4.790 4.470 -0.000 0.000 0.216 211 S C 1.319 176.066 174.600 0.244 0.000 1.392 211 S CA -0.608 57.768 58.200 0.294 0.000 1.102 211 S CB 0.762 64.129 63.200 0.278 0.000 1.114 211 S HN -0.057 nan 8.310 nan 0.000 0.484 212 M N 1.309 120.992 119.600 0.140 0.000 2.192 212 M HA -0.124 4.356 4.480 -0.000 0.000 0.256 212 M C 1.364 177.650 176.300 -0.024 0.000 1.076 212 M CA 1.345 56.614 55.300 -0.053 0.000 1.075 212 M CB -1.412 31.091 32.600 -0.161 0.000 1.368 212 M HN 0.768 nan 8.290 nan 0.000 0.406 213 F N 1.141 121.102 119.950 0.018 0.000 2.025 213 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 213 F C 2.343 178.218 175.800 0.125 0.000 1.132 213 F CA 2.412 60.486 58.000 0.123 0.000 1.191 213 F CB -0.773 38.361 39.000 0.224 0.000 0.963 213 F HN 0.145 nan 8.300 nan 0.000 0.481 214 T N 1.534 116.259 114.554 0.285 0.000 2.803 214 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 214 T C 2.085 176.670 174.700 -0.192 0.000 1.052 214 T CA 1.839 64.005 62.100 0.110 0.000 1.136 214 T CB -0.446 68.525 68.868 0.172 0.000 0.864 214 T HN 0.272 nan 8.240 nan 0.000 0.467 215 I N 1.018 121.443 120.570 -0.242 0.000 2.185 215 I HA -0.114 4.056 4.170 -0.000 0.000 0.235 215 I C 2.365 178.102 176.117 -0.634 0.000 1.069 215 I CA 1.170 62.188 61.300 -0.469 0.000 1.354 215 I CB -0.440 37.431 38.000 -0.216 0.000 1.093 215 I HN 0.148 nan 8.210 nan 0.000 0.411 216 N N 1.026 119.278 118.700 -0.746 0.000 2.091 216 N HA -0.187 4.552 4.740 -0.000 0.000 0.193 216 N C 1.801 176.377 175.510 -1.556 0.000 1.021 216 N CA 1.802 54.066 53.050 -1.311 0.000 0.862 216 N CB -0.487 36.905 38.487 -1.825 0.000 1.018 216 N HN 0.457 nan 8.380 nan 0.000 0.429 217 G N 0.605 108.789 108.800 -1.025 0.000 2.480 217 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 217 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 217 G C 1.461 176.221 174.900 -0.234 0.000 1.200 217 G CA 0.783 45.689 45.100 -0.324 0.000 0.782 217 G HN 0.275 nan 8.290 nan 0.000 0.554 218 I N 1.653 122.115 120.570 -0.180 0.000 2.439 218 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 218 I C 2.897 178.831 176.117 -0.306 0.000 1.139 218 I CA 2.122 63.308 61.300 -0.190 0.000 1.438 218 I CB -0.373 37.383 38.000 -0.406 0.000 1.085 218 I HN 0.359 nan 8.210 nan 0.000 0.427 219 T N -1.722 112.556 114.554 -0.459 0.000 2.815 219 T HA 0.037 4.387 4.350 -0.000 0.000 0.244 219 T C 1.378 175.902 174.700 -0.294 0.000 1.040 219 T CA 0.674 62.563 62.100 -0.351 0.000 1.176 219 T CB -0.486 68.162 68.868 -0.366 0.000 0.880 219 T HN 0.218 nan 8.240 nan 0.000 0.414 220 N N -0.143 118.322 118.700 -0.391 0.000 2.279 220 N HA 0.168 4.908 4.740 -0.000 0.000 0.226 220 N C -0.214 175.184 175.510 -0.186 0.000 1.126 220 N CA -0.037 52.842 53.050 -0.284 0.000 0.846 220 N CB 0.290 38.621 38.487 -0.260 0.000 1.050 220 N HN 0.529 nan 8.380 nan 0.000 0.502 221 W N -0.193 120.766 121.300 -0.568 0.000 3.792 221 W HA 0.161 4.821 4.660 -0.000 0.000 0.217 221 W C 1.898 177.785 176.519 -1.054 0.000 1.098 221 W CA -0.109 56.639 57.345 -0.996 0.000 1.657 221 W CB -0.886 27.766 29.460 -1.347 0.000 0.773 221 W HN -0.088 nan 8.180 nan 0.000 0.836 222 V N 1.267 120.984 119.914 -0.328 0.000 3.078 222 V HA -0.224 3.896 4.120 -0.000 0.000 0.265 222 V C 1.726 177.684 176.094 -0.227 0.000 1.122 222 V CA 2.431 64.658 62.300 -0.122 0.000 1.141 222 V CB -0.865 31.021 31.823 0.104 0.000 0.735 222 V HN 0.413 nan 8.190 nan 0.000 0.498 223 Q N 1.025 120.682 119.800 -0.239 0.000 2.212 223 Q HA 0.160 4.500 4.340 -0.000 0.000 0.199 223 Q C 2.195 178.043 176.000 -0.255 0.000 0.950 223 Q CA 1.377 57.064 55.803 -0.193 0.000 0.863 223 Q CB -0.660 27.993 28.738 -0.142 0.000 0.944 223 Q HN 0.479 nan 8.270 nan 0.000 0.465 224 G N 0.598 109.184 108.800 -0.357 0.000 2.394 224 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 224 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 224 G C 0.853 175.526 174.900 -0.379 0.000 1.165 224 G CA 0.394 45.270 45.100 -0.372 0.000 0.784 224 G HN 0.336 nan 8.290 nan 0.000 0.535 225 W N 1.401 122.364 121.300 -0.561 0.000 2.358 225 W HA 0.059 4.719 4.660 0.000 0.000 0.303 225 W C 2.417 178.279 176.519 -1.095 0.000 1.208 225 W CA 0.996 57.812 57.345 -0.882 0.000 1.274 225 W CB -0.483 28.163 29.460 -1.356 0.000 1.138 225 W HN 0.229 nan 8.180 nan 0.000 0.515 226 K N 0.174 120.151 120.400 -0.704 0.000 2.281 226 K HA -0.178 4.142 4.320 -0.000 0.000 0.203 226 K C 1.759 178.242 176.600 -0.194 0.000 1.046 226 K CA 1.172 57.215 56.287 -0.407 0.000 0.938 226 K CB -0.021 32.388 32.500 -0.152 0.000 0.737 226 K HN 0.026 nan 8.250 nan 0.000 0.458 227 K N 1.130 121.414 120.400 -0.194 0.000 2.065 227 K HA -0.021 4.299 4.320 -0.000 0.000 0.211 227 K C 1.179 177.734 176.600 -0.075 0.000 1.025 227 K CA 1.043 57.266 56.287 -0.107 0.000 0.948 227 K CB -0.254 32.180 32.500 -0.110 0.000 0.798 227 K HN 0.242 nan 8.250 nan 0.000 0.450 228 N N 0.636 119.285 118.700 -0.084 0.000 2.648 228 N HA -0.038 4.702 4.740 -0.000 0.000 0.210 228 N C -0.022 175.494 175.510 0.010 0.000 1.464 228 N CA 0.463 53.492 53.050 -0.035 0.000 0.890 228 N CB -0.430 38.034 38.487 -0.039 0.000 1.179 228 N HN 0.294 nan 8.380 nan 0.000 0.476 229 G N 0.795 109.605 108.800 0.016 0.000 2.386 229 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.295 229 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.295 229 G C -0.309 174.722 174.900 0.219 0.000 0.979 229 G CA -0.053 45.118 45.100 0.118 0.000 1.193 229 G HN 0.638 nan 8.290 nan 0.000 0.508 230 W N -1.446 119.893 121.300 0.065 0.000 5.077 230 W HA -0.141 4.520 4.660 0.001 0.000 0.431 230 W C 0.812 177.289 176.519 -0.070 0.000 1.808 230 W CA 1.340 58.668 57.345 -0.029 0.000 0.803 230 W CB -0.868 28.524 29.460 -0.113 0.000 2.889 230 W HN 0.581 nan 8.180 nan 0.000 0.990 231 K N 0.786 121.286 120.400 0.166 0.000 2.523 231 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 231 K C 0.154 176.831 176.600 0.128 0.000 0.932 231 K CA -1.214 55.132 56.287 0.099 0.000 0.812 231 K CB 2.172 34.719 32.500 0.078 0.000 1.326 231 K HN -0.039 nan 8.250 nan 0.000 0.433 232 T N -0.174 114.424 114.554 0.073 0.000 2.663 232 T HA -0.069 4.281 4.350 -0.000 0.000 0.325 232 T C 1.376 176.105 174.700 0.049 0.000 1.059 232 T CA 0.532 62.685 62.100 0.088 0.000 1.039 232 T CB 0.610 69.501 68.868 0.038 0.000 0.996 232 T HN 0.628 nan 8.240 nan 0.000 0.539 233 S N 0.644 116.341 115.700 -0.005 0.000 2.555 233 S HA 0.122 4.592 4.470 -0.000 0.000 0.230 233 S C 1.604 176.187 174.600 -0.028 0.000 0.978 233 S CA 0.761 58.930 58.200 -0.053 0.000 0.934 233 S CB -0.549 62.587 63.200 -0.107 0.000 0.766 233 S HN 0.746 nan 8.310 nan 0.000 0.533 234 A N 0.106 122.921 122.820 -0.009 0.000 2.423 234 A HA 0.584 4.904 4.320 -0.000 0.000 0.246 234 A C 1.185 178.771 177.584 0.003 0.000 1.278 234 A CA 0.263 52.298 52.037 -0.003 0.000 0.903 234 A CB -0.862 18.139 19.000 0.002 0.000 0.997 234 A HN 1.161 nan 8.150 nan 0.000 0.510 235 G N 0.090 108.895 108.800 0.008 0.000 2.374 235 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.289 235 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.289 235 G C -0.229 174.681 174.900 0.017 0.000 1.004 235 G CA 0.951 46.059 45.100 0.014 0.000 1.292 235 G HN 0.855 nan 8.290 nan 0.000 0.502 236 K N -0.446 119.968 120.400 0.023 0.000 2.607 236 K HA 0.393 4.713 4.320 -0.000 0.000 0.287 236 K C -0.236 176.372 176.600 0.014 0.000 0.996 236 K CA -1.054 55.243 56.287 0.017 0.000 0.876 236 K CB 0.873 33.381 32.500 0.012 0.000 1.496 236 K HN 0.034 nan 8.250 nan 0.000 0.415 237 E N 1.635 121.838 120.200 0.006 0.000 2.905 237 E HA -0.074 4.276 4.350 -0.000 0.000 0.240 237 E C -0.243 176.339 176.600 -0.030 0.000 0.990 237 E CA 0.315 56.710 56.400 -0.009 0.000 0.954 237 E CB 0.243 29.934 29.700 -0.014 0.000 0.908 237 E HN 0.391 nan 8.360 nan 0.000 0.532 238 V N 5.725 125.598 119.914 -0.069 0.000 2.446 238 V HA -0.070 4.050 4.120 -0.000 0.000 0.276 238 V C 1.592 177.623 176.094 -0.105 0.000 1.030 238 V CA -0.451 61.756 62.300 -0.156 0.000 1.033 238 V CB -0.160 31.402 31.823 -0.436 0.000 0.993 238 V HN 0.509 nan 8.190 nan 0.000 0.477 239 I N 5.053 125.607 120.570 -0.027 0.000 2.163 239 I HA -0.152 4.018 4.170 -0.000 0.000 0.243 239 I C 1.533 177.675 176.117 0.041 0.000 1.085 239 I CA 1.637 62.946 61.300 0.015 0.000 1.347 239 I CB -1.606 36.428 38.000 0.056 0.000 1.044 239 I HN 0.707 nan 8.210 nan 0.000 0.408 240 N N 1.081 119.867 118.700 0.142 0.000 2.346 240 N HA 0.020 4.760 4.740 -0.000 0.000 0.225 240 N C 1.423 177.061 175.510 0.213 0.000 1.144 240 N CA -0.149 53.033 53.050 0.220 0.000 0.837 240 N CB 0.270 38.998 38.487 0.401 0.000 1.069 240 N HN 0.346 nan 8.380 nan 0.000 0.487 241 K N 1.797 122.173 120.400 -0.040 0.000 1.980 241 K HA -0.318 4.002 4.320 -0.000 0.000 0.223 241 K C 1.697 178.163 176.600 -0.224 0.000 1.052 241 K CA 1.718 57.797 56.287 -0.347 0.000 0.974 241 K CB -0.097 32.024 32.500 -0.631 0.000 0.734 241 K HN 0.235 nan 8.250 nan 0.000 0.447 242 E N 0.300 120.387 120.200 -0.188 0.000 2.149 242 E HA -0.312 4.038 4.350 -0.000 0.000 0.215 242 E C 1.641 178.237 176.600 -0.007 0.000 1.055 242 E CA 2.385 58.726 56.400 -0.098 0.000 0.870 242 E CB -0.176 29.494 29.700 -0.048 0.000 0.764 242 E HN 0.442 nan 8.360 nan 0.000 0.463 243 D N -0.453 119.970 120.400 0.038 0.000 2.084 243 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 243 D C 1.925 178.164 176.300 -0.102 0.000 0.990 243 D CA 1.068 55.067 54.000 -0.001 0.000 0.826 243 D CB -0.699 40.079 40.800 -0.037 0.000 0.971 243 D HN 0.237 nan 8.370 nan 0.000 0.453 244 F N 1.337 121.295 119.950 0.012 0.000 2.154 244 F HA -0.188 4.339 4.527 0.000 0.000 0.301 244 F C 2.549 178.418 175.800 0.115 0.000 1.087 244 F CA 0.654 58.711 58.000 0.095 0.000 1.274 244 F CB -0.629 38.498 39.000 0.213 0.000 1.009 244 F HN -0.173 nan 8.300 nan 0.000 0.485 245 V N -0.477 119.548 119.914 0.185 0.000 2.358 245 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 245 V C 2.562 178.727 176.094 0.118 0.000 1.047 245 V CA 1.593 63.974 62.300 0.136 0.000 1.035 245 V CB -1.493 30.310 31.823 -0.033 0.000 0.658 245 V HN 0.340 nan 8.190 nan 0.000 0.452 246 A N -0.313 122.548 122.820 0.069 0.000 2.076 246 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 246 A C 2.100 179.725 177.584 0.069 0.000 1.160 246 A CA 1.918 53.994 52.037 0.065 0.000 0.653 246 A CB -0.427 18.617 19.000 0.073 0.000 0.801 246 A HN 0.439 nan 8.150 nan 0.000 0.455 247 L N -0.216 121.051 121.223 0.074 0.000 2.013 247 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 247 L C 2.187 179.160 176.870 0.171 0.000 1.081 247 L CA 2.446 57.351 54.840 0.109 0.000 0.751 247 L CB -1.017 41.108 42.059 0.111 0.000 0.901 247 L HN 0.529 nan 8.230 nan 0.000 0.440 248 E N -0.572 119.756 120.200 0.214 0.000 2.208 248 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 248 E C 2.358 179.054 176.600 0.159 0.000 1.014 248 E CA 1.468 57.989 56.400 0.202 0.000 0.819 248 E CB -0.059 29.777 29.700 0.226 0.000 0.735 248 E HN 0.373 nan 8.360 nan 0.000 0.469 249 R N -0.239 120.345 120.500 0.140 0.000 2.070 249 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 249 R C 2.432 178.792 176.300 0.100 0.000 1.137 249 R CA 1.432 57.597 56.100 0.109 0.000 0.945 249 R CB -0.166 30.190 30.300 0.093 0.000 0.845 249 R HN 0.132 nan 8.270 nan 0.000 0.430 250 L N 0.264 121.549 121.223 0.103 0.000 2.046 250 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 250 L C 2.680 179.612 176.870 0.103 0.000 1.077 250 L CA 2.159 57.056 54.840 0.094 0.000 0.747 250 L CB -0.914 41.202 42.059 0.094 0.000 0.896 250 L HN 0.442 nan 8.230 nan 0.000 0.432 251 T N -1.380 113.259 114.554 0.141 0.000 2.624 251 T HA -0.311 4.038 4.350 -0.000 0.000 0.268 251 T C 1.003 175.774 174.700 0.119 0.000 1.041 251 T CA 0.974 63.172 62.100 0.163 0.000 1.159 251 T CB -1.116 67.891 68.868 0.231 0.000 0.863 251 T HN 0.547 nan 8.240 nan 0.000 0.434 252 Q N 2.065 121.929 119.800 0.107 0.000 2.286 252 Q HA 0.382 4.722 4.340 -0.000 0.000 0.290 252 Q C 1.137 177.173 176.000 0.060 0.000 1.049 252 Q CA 0.247 56.098 55.803 0.081 0.000 0.923 252 Q CB 0.270 29.054 28.738 0.076 0.000 1.183 252 Q HN 0.715 nan 8.270 nan 0.000 0.383 253 G N 2.506 111.334 108.800 0.047 0.000 2.253 253 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 253 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 253 G C -0.040 174.871 174.900 0.019 0.000 0.997 253 G CA -0.040 45.077 45.100 0.029 0.000 0.640 253 G HN 0.529 nan 8.290 nan 0.000 0.496 254 M N 0.676 120.296 119.600 0.032 0.000 2.598 254 M HA 0.595 5.075 4.480 -0.000 0.000 0.317 254 M C -1.034 175.286 176.300 0.033 0.000 1.201 254 M CA -0.759 54.552 55.300 0.018 0.000 0.971 254 M CB 1.270 33.885 32.600 0.024 0.000 1.657 254 M HN 0.074 nan 8.290 nan 0.000 0.470 255 D N 1.867 122.273 120.400 0.010 0.000 2.462 255 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 255 D C -1.073 175.286 176.300 0.098 0.000 1.117 255 D CA -0.036 54.002 54.000 0.064 0.000 0.900 255 D CB 0.287 41.101 40.800 0.025 0.000 1.039 255 D HN 0.382 nan 8.370 nan 0.000 0.516 256 I N 2.797 123.414 120.570 0.079 0.000 2.359 256 I HA 0.194 4.363 4.170 -0.000 0.000 0.284 256 I C -0.075 176.013 176.117 -0.049 0.000 1.018 256 I CA -0.708 60.550 61.300 -0.070 0.000 1.173 256 I CB 1.456 39.314 38.000 -0.237 0.000 1.326 256 I HN 0.141 nan 8.210 nan 0.000 0.462 257 Q N 6.849 126.606 119.800 -0.072 0.000 2.441 257 Q HA 0.152 4.492 4.340 -0.000 0.000 0.234 257 Q C -1.319 174.591 176.000 -0.151 0.000 1.078 257 Q CA -0.633 55.137 55.803 -0.056 0.000 0.907 257 Q CB 0.519 29.164 28.738 -0.155 0.000 1.269 257 Q HN 0.417 nan 8.270 nan 0.000 0.502 258 W N 3.744 124.972 121.300 -0.120 0.000 2.210 258 W HA 0.205 4.865 4.660 -0.001 0.000 0.330 258 W C 0.279 176.688 176.519 -0.184 0.000 1.334 258 W CA -0.271 56.990 57.345 -0.139 0.000 1.227 258 W CB 0.263 29.673 29.460 -0.083 0.000 1.178 258 W HN 0.431 nan 8.180 nan 0.000 0.560 259 M N 3.410 122.972 119.600 -0.063 0.000 2.259 259 M HA 0.135 4.614 4.480 -0.000 0.000 0.304 259 M C -0.653 175.697 176.300 0.084 0.000 1.019 259 M CA -0.660 54.544 55.300 -0.161 0.000 0.922 259 M CB 1.292 33.401 32.600 -0.819 0.000 1.600 259 M HN 0.403 nan 8.290 nan 0.000 0.433 260 H N 5.259 124.380 119.070 0.085 0.000 2.787 260 H HA 0.486 5.041 4.556 -0.000 0.000 0.275 260 H C -0.983 174.464 175.328 0.199 0.000 1.183 260 H CA -0.616 55.519 56.048 0.145 0.000 1.290 260 H CB 0.383 30.199 29.762 0.090 0.000 1.438 260 H HN 0.646 nan 8.280 nan 0.000 0.487 261 V N 4.265 124.121 119.914 -0.097 0.000 2.740 261 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 261 V C -2.435 173.391 176.094 -0.447 0.000 1.054 261 V CA -1.376 60.893 62.300 -0.052 0.000 1.106 261 V CB 0.775 32.747 31.823 0.248 0.000 0.957 261 V HN 0.556 nan 8.190 nan 0.000 0.486 262 P HA 0.312 nan 4.420 nan 0.000 0.280 262 P C 0.131 177.388 177.300 -0.071 0.000 1.278 262 P CA 0.354 63.347 63.100 -0.179 0.000 0.787 262 P CB 0.235 31.876 31.700 -0.098 0.000 1.163 263 G N -1.906 106.919 108.800 0.041 0.000 2.371 263 G HA2 0.326 4.286 3.960 -0.000 0.000 0.326 263 G HA3 0.326 4.286 3.960 -0.000 0.000 0.326 263 G C -0.974 174.024 174.900 0.164 0.000 1.127 263 G CA -0.311 44.862 45.100 0.121 0.000 0.885 263 G HN 0.580 nan 8.290 nan 0.000 0.477 264 H N 0.003 119.073 119.070 0.000 0.000 2.484 264 H HA -0.235 4.321 4.556 -0.000 0.000 0.321 264 H C 1.895 177.212 175.328 -0.018 0.000 1.065 264 H CA 0.956 57.000 56.048 -0.006 0.000 1.118 264 H CB -0.811 28.951 29.762 -0.001 0.000 1.511 264 H HN 0.575 nan 8.280 nan 0.000 0.403 265 S N -2.177 113.534 115.700 0.017 0.000 2.517 265 S HA 0.269 4.738 4.470 -0.000 0.000 0.214 265 S C 2.027 176.612 174.600 -0.025 0.000 0.991 265 S CA 0.443 58.622 58.200 -0.034 0.000 0.906 265 S CB 0.899 64.023 63.200 -0.127 0.000 0.789 265 S HN 1.146 nan 8.310 nan 0.000 0.513 266 G N 0.824 109.616 108.800 -0.013 0.000 2.157 266 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 266 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 266 G C -0.078 174.871 174.900 0.082 0.000 0.979 266 G CA -0.187 44.914 45.100 0.002 0.000 0.650 266 G HN 0.576 nan 8.290 nan 0.000 0.529 267 F N 2.312 122.175 119.950 -0.145 0.000 2.516 267 F HA 0.130 4.657 4.527 -0.000 0.000 0.351 267 F C 2.116 177.734 175.800 -0.303 0.000 1.208 267 F CA -1.096 56.789 58.000 -0.191 0.000 1.073 267 F CB 0.157 39.055 39.000 -0.170 0.000 1.203 267 F HN 0.022 nan 8.300 nan 0.000 0.602 268 I N 3.674 124.104 120.570 -0.234 0.000 2.141 268 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 268 I C 2.540 178.312 176.117 -0.574 0.000 1.035 268 I CA 1.863 62.956 61.300 -0.345 0.000 1.302 268 I CB -1.855 35.976 38.000 -0.282 0.000 1.006 268 I HN 0.650 nan 8.210 nan 0.000 0.413 269 G N 1.443 109.695 108.800 -0.912 0.000 2.777 269 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.217 269 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.217 269 G C 1.407 175.520 174.900 -1.311 0.000 1.295 269 G CA 1.168 45.260 45.100 -1.679 0.000 0.800 269 G HN 0.499 nan 8.290 nan 0.000 0.637 270 N N 0.968 118.997 118.700 -1.117 0.000 2.519 270 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 270 N C 2.040 177.408 175.510 -0.237 0.000 1.062 270 N CA 1.381 54.280 53.050 -0.252 0.000 0.910 270 N CB -0.142 38.382 38.487 0.061 0.000 0.958 270 N HN 0.654 nan 8.380 nan 0.000 0.445 271 E N 0.161 120.158 120.200 -0.338 0.000 2.072 271 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 271 E C 1.440 177.858 176.600 -0.303 0.000 0.982 271 E CA 0.612 56.848 56.400 -0.272 0.000 0.803 271 E CB 0.158 29.705 29.700 -0.255 0.000 0.755 271 E HN 0.253 nan 8.360 nan 0.000 0.453 272 E N 0.434 120.358 120.200 -0.460 0.000 2.051 272 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 272 E C 1.975 178.380 176.600 -0.325 0.000 0.991 272 E CA 1.095 57.154 56.400 -0.569 0.000 0.799 272 E CB -0.351 28.527 29.700 -1.369 0.000 0.748 272 E HN 0.342 nan 8.360 nan 0.000 0.449 273 A N 1.377 124.083 122.820 -0.191 0.000 1.908 273 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 273 A C 2.029 179.594 177.584 -0.031 0.000 1.181 273 A CA 2.138 54.159 52.037 -0.026 0.000 0.627 273 A CB -0.810 18.228 19.000 0.063 0.000 0.818 273 A HN 0.302 nan 8.150 nan 0.000 0.445 274 D N -0.847 119.518 120.400 -0.058 0.000 2.156 274 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 274 D C 2.144 178.420 176.300 -0.041 0.000 0.998 274 D CA 1.956 55.932 54.000 -0.040 0.000 0.842 274 D CB -0.222 40.535 40.800 -0.073 0.000 0.974 274 D HN 0.364 nan 8.370 nan 0.000 0.447 275 R N -0.320 120.135 120.500 -0.075 0.000 2.165 275 R HA -0.216 4.124 4.340 -0.000 0.000 0.254 275 R C 2.441 178.722 176.300 -0.031 0.000 1.153 275 R CA 1.616 57.678 56.100 -0.063 0.000 0.971 275 R CB -0.476 29.765 30.300 -0.099 0.000 0.878 275 R HN 0.350 nan 8.270 nan 0.000 0.449 276 L N -0.521 120.688 121.223 -0.023 0.000 2.007 276 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 276 L C 2.712 179.598 176.870 0.027 0.000 1.073 276 L CA 1.191 56.041 54.840 0.016 0.000 0.744 276 L CB -0.673 41.414 42.059 0.047 0.000 0.898 276 L HN 0.283 nan 8.230 nan 0.000 0.435 277 A N -0.122 122.715 122.820 0.029 0.000 2.084 277 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 277 A C 2.361 179.961 177.584 0.028 0.000 1.161 277 A CA 1.526 53.585 52.037 0.037 0.000 0.653 277 A CB -0.523 18.503 19.000 0.042 0.000 0.802 277 A HN 0.351 nan 8.150 nan 0.000 0.457 278 R N -0.789 119.721 120.500 0.017 0.000 2.127 278 R HA -0.024 4.316 4.340 -0.000 0.000 0.217 278 R C 1.284 177.593 176.300 0.014 0.000 1.074 278 R CA 0.905 57.014 56.100 0.014 0.000 0.991 278 R CB -0.122 30.182 30.300 0.006 0.000 0.895 278 R HN 0.437 nan 8.270 nan 0.000 0.450 279 E N 0.105 120.314 120.200 0.015 0.000 2.472 279 E HA -0.058 4.292 4.350 -0.000 0.000 0.200 279 E C 1.766 178.379 176.600 0.020 0.000 1.046 279 E CA 0.651 57.061 56.400 0.016 0.000 0.871 279 E CB -0.161 29.550 29.700 0.019 0.000 0.806 279 E HN 0.436 nan 8.360 nan 0.000 0.533 280 G N 1.350 110.164 108.800 0.024 0.000 2.402 280 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 280 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 280 G C 1.432 176.343 174.900 0.018 0.000 1.162 280 G CA 1.045 46.160 45.100 0.025 0.000 0.777 280 G HN 0.418 nan 8.290 nan 0.000 0.539 281 A N -0.524 122.305 122.820 0.016 0.000 2.773 281 A HA 0.482 4.802 4.320 -0.000 0.000 0.185 281 A C 1.039 178.629 177.584 0.010 0.000 1.559 281 A CA 1.506 53.550 52.037 0.012 0.000 0.663 281 A CB -0.082 18.925 19.000 0.012 0.000 1.098 281 A HN 0.305 nan 8.150 nan 0.000 0.495 282 K N 0.000 120.405 120.400 0.009 0.000 2.780 282 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 282 K CA 0.000 56.292 56.287 0.008 0.000 0.838 282 K CB 0.000 32.505 32.500 0.009 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543