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 2kmf_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSCDSGT GLTGNYSQDT LTVIATLREA IDLPQDAPNR QEVQDTARGQ DATA SEQUENCE INDYISRYRR KGDAGGLKSF TTMQTALNSL AGYYTSYGAR PIPEKLKKRL DATA SEQUENCE QLEFTQAERS IERGV 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 -4 G C 0.000 174.902 174.900 0.003 0.000 0.946 -4 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -3 P HA 0.059 4.480 4.420 0.002 0.000 0.226 -3 P C -0.326 176.976 177.300 0.003 0.000 1.153 -3 P CA 0.185 63.286 63.100 0.003 0.000 0.777 -3 P CB 0.332 32.033 31.700 0.002 0.000 0.794 -2 L N 0.230 121.455 121.223 0.003 0.000 2.380 -2 L HA 0.015 4.357 4.340 0.003 0.000 0.273 -2 L C 0.267 177.139 176.870 0.003 0.000 1.138 -2 L CA 0.319 55.161 54.840 0.004 0.000 0.832 -2 L CB 0.265 42.327 42.059 0.005 0.000 1.124 -2 L HN -0.527 7.658 8.230 0.004 0.047 0.454 -1 G N 2.158 110.960 108.800 0.003 0.000 1.853 -1 G HA2 0.025 3.987 3.960 0.003 0.000 0.225 -1 G HA3 0.025 3.986 3.960 0.002 0.000 0.225 -1 G C -1.037 173.863 174.900 0.001 0.000 1.960 -1 G CA -0.614 44.488 45.100 0.002 0.000 0.909 -1 G HN -0.071 8.221 8.290 0.002 0.000 0.599 0 S N 2.932 118.633 115.700 0.001 0.000 2.614 0 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 0 S C 0.667 175.267 174.600 0.000 0.000 1.303 0 S CA -0.381 57.819 58.200 0.000 0.000 1.000 0 S CB 1.295 64.494 63.200 -0.001 0.000 0.935 0 S HN -0.236 8.075 8.310 0.002 0.000 0.551 1 C N -0.810 118.489 119.300 -0.001 0.000 2.425 1 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 1 C C 0.354 175.344 174.990 -0.000 0.000 1.280 1 C CA 1.050 60.068 59.018 -0.001 0.000 1.744 1 C CB -0.393 27.346 27.740 -0.001 0.000 1.989 1 C HN 0.201 8.430 8.230 -0.001 0.000 0.491 2 D N -0.296 120.104 120.400 -0.000 0.000 2.362 2 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 2 D C -1.050 175.251 176.300 0.001 0.000 1.132 2 D CA 0.467 54.467 54.000 0.000 0.000 0.907 2 D CB 0.636 41.436 40.800 -0.001 0.000 1.195 2 D HN -0.312 8.048 8.370 -0.001 0.010 0.429 3 S N 2.669 118.370 115.700 0.002 0.000 2.594 3 S HA 0.205 4.677 4.470 0.003 0.000 0.296 3 S C -0.406 174.197 174.600 0.005 0.000 1.124 3 S CA -0.466 57.735 58.200 0.003 0.000 1.011 3 S CB 2.180 65.381 63.200 0.001 0.000 1.016 3 S HN -0.067 8.244 8.310 0.002 0.000 0.485 4 G N 5.042 113.846 108.800 0.007 0.000 3.421 4 G HA2 -0.123 3.845 3.960 0.013 0.000 0.686 4 G HA3 -0.123 3.843 3.960 0.011 0.000 0.686 4 G C 1.039 175.947 174.900 0.014 0.000 1.056 4 G CA -0.409 44.697 45.100 0.011 0.000 0.891 4 G HN 0.167 8.461 8.290 0.007 0.000 0.514 5 T N 0.250 114.817 114.554 0.021 0.000 2.867 5 T HA -0.203 4.155 4.350 0.013 0.000 0.268 5 T C 0.418 175.129 174.700 0.018 0.000 1.057 5 T CA 1.522 63.634 62.100 0.020 0.000 1.136 5 T CB 0.278 69.165 68.868 0.032 0.000 0.874 5 T HN 0.373 8.629 8.240 0.026 0.000 0.466 6 G N -1.415 107.401 108.800 0.026 0.000 3.743 6 G HA2 -0.145 3.825 3.960 0.016 0.000 0.220 6 G HA3 -0.145 3.825 3.960 0.017 0.000 0.220 6 G C -0.999 173.925 174.900 0.039 0.000 0.914 6 G CA -0.363 44.751 45.100 0.023 0.000 0.851 6 G HN -0.211 8.075 8.290 0.032 0.023 0.573 7 L N 1.388 122.648 121.223 0.061 0.000 2.456 7 L HA -0.016 4.474 4.340 0.104 -0.088 0.272 7 L C 1.326 178.235 176.870 0.065 0.000 1.189 7 L CA 0.266 55.160 54.840 0.091 0.000 0.846 7 L CB 0.271 42.406 42.059 0.127 0.000 1.111 7 L HN -0.591 7.676 8.230 0.061 0.000 0.475 8 T N -0.756 113.844 114.554 0.078 0.000 3.054 8 T HA 0.002 4.375 4.350 0.038 0.000 0.255 8 T C 0.713 175.449 174.700 0.061 0.000 1.035 8 T CA -0.023 62.111 62.100 0.057 0.000 0.941 8 T CB 0.740 69.641 68.868 0.054 0.000 1.026 8 T HN 0.897 9.582 8.240 0.105 -0.383 0.533 9 G N 1.490 110.343 108.800 0.089 0.000 2.194 9 G HA2 -0.329 3.587 3.960 -0.048 0.000 0.236 9 G HA3 -0.329 3.643 3.960 0.021 0.000 0.236 9 G C -1.156 173.889 174.900 0.241 0.000 0.987 9 G CA -0.277 44.862 45.100 0.066 0.000 0.635 9 G HN -0.493 8.102 8.290 0.122 -0.231 0.520 10 N N 0.688 119.534 118.700 0.244 0.000 2.420 10 N HA 0.058 4.951 4.740 0.255 0.000 0.249 10 N C -0.161 175.520 175.510 0.285 0.000 1.033 10 N CA -1.581 51.617 53.050 0.246 0.000 0.944 10 N CB 0.801 39.368 38.487 0.133 0.000 1.113 10 N HN -0.775 7.693 8.380 0.180 0.020 0.502 11 Y N 5.264 125.629 120.300 0.107 0.000 2.241 11 Y HA -0.528 3.602 4.550 -0.700 0.000 0.286 11 Y C 1.044 176.885 175.900 -0.099 0.000 1.166 11 Y CA 4.770 62.665 58.100 -0.342 0.000 1.203 11 Y CB 0.013 38.117 38.460 -0.593 0.000 0.977 11 Y HN 0.445 8.963 8.280 0.396 0.000 0.529 12 S N -0.934 114.781 115.700 0.025 0.000 2.343 12 S HA -0.419 4.030 4.470 -0.036 0.000 0.219 12 S C 2.049 176.607 174.600 -0.070 0.000 1.033 12 S CA 3.673 61.862 58.200 -0.019 0.000 1.014 12 S CB -0.852 62.382 63.200 0.056 0.000 0.915 12 S HN 0.160 8.535 8.310 0.142 0.020 0.435 13 Q N 1.060 120.855 119.800 -0.009 0.000 2.187 13 Q HA -0.164 4.165 4.340 -0.018 0.000 0.199 13 Q C 2.481 178.481 176.000 0.000 0.000 0.957 13 Q CA 2.850 58.651 55.803 -0.003 0.000 0.857 13 Q CB -0.217 28.536 28.738 0.025 0.000 0.929 13 Q HN 0.019 8.307 8.270 0.030 0.000 0.453 14 D N -0.243 120.183 120.400 0.044 0.000 2.123 14 D HA -0.235 4.485 4.640 0.134 0.000 0.196 14 D C 2.042 178.387 176.300 0.074 0.000 0.992 14 D CA 3.498 57.581 54.000 0.139 0.000 0.833 14 D CB -0.597 40.418 40.800 0.357 0.000 0.954 14 D HN 0.564 8.864 8.370 0.056 0.103 0.455 15 T N 1.723 116.228 114.554 -0.080 0.000 2.708 15 T HA -0.324 3.856 4.350 -0.283 0.000 0.266 15 T C 1.868 176.460 174.700 -0.180 0.000 1.037 15 T CA 4.232 66.209 62.100 -0.206 0.000 1.146 15 T CB -0.291 68.362 68.868 -0.359 0.000 0.865 15 T HN -0.537 7.579 8.240 -0.198 0.006 0.435 16 L N 1.180 122.330 121.223 -0.122 0.000 2.093 16 L HA -0.306 3.972 4.340 -0.104 0.000 0.208 16 L C 1.261 178.072 176.870 -0.099 0.000 1.085 16 L CA 3.594 58.376 54.840 -0.097 0.000 0.755 16 L CB -0.402 41.620 42.059 -0.062 0.000 0.904 16 L HN -0.653 7.437 8.230 -0.114 0.071 0.435 17 T N 1.905 116.419 114.554 -0.067 0.000 2.708 17 T HA -0.381 3.937 4.350 -0.052 0.000 0.266 17 T C 1.851 176.497 174.700 -0.091 0.000 1.037 17 T CA 5.100 67.169 62.100 -0.052 0.000 1.146 17 T CB -0.478 68.390 68.868 -0.001 0.000 0.865 17 T HN 0.359 8.385 8.240 -0.046 0.186 0.435 18 V N 2.083 121.928 119.914 -0.114 0.000 2.427 18 V HA -0.337 3.714 4.120 -0.115 0.000 0.248 18 V C 1.176 177.093 176.094 -0.296 0.000 1.051 18 V CA 3.088 65.285 62.300 -0.171 0.000 1.048 18 V CB -0.168 31.528 31.823 -0.213 0.000 0.666 18 V HN -0.297 7.837 8.190 -0.094 0.000 0.456 19 I N 0.455 120.829 120.570 -0.326 0.000 2.202 19 I HA -0.592 3.068 4.170 -0.850 0.000 0.242 19 I C 1.553 177.432 176.117 -0.396 0.000 1.091 19 I CA 4.614 65.628 61.300 -0.476 0.000 1.368 19 I CB -0.507 37.337 38.000 -0.262 0.000 1.058 19 I HN -0.393 7.579 8.210 -0.254 0.086 0.410 20 A N -0.584 122.100 122.820 -0.226 0.000 1.908 20 A HA -0.436 3.795 4.320 -0.148 0.000 0.218 20 A C 2.037 179.522 177.584 -0.166 0.000 1.181 20 A CA 3.628 55.569 52.037 -0.160 0.000 0.627 20 A CB -1.017 17.923 19.000 -0.100 0.000 0.818 20 A HN 0.676 8.602 8.150 -0.186 0.113 0.445 21 T N 1.194 115.648 114.554 -0.166 0.000 2.777 21 T HA -0.326 3.964 4.350 -0.100 0.000 0.266 21 T C 2.074 176.673 174.700 -0.168 0.000 1.040 21 T CA 4.901 66.921 62.100 -0.134 0.000 1.141 21 T CB -0.186 68.622 68.868 -0.101 0.000 0.868 21 T HN -0.533 7.603 8.240 -0.168 0.003 0.444 22 L N 1.090 122.139 121.223 -0.290 0.000 2.056 22 L HA -0.422 3.831 4.340 -0.145 0.000 0.207 22 L C 2.112 178.814 176.870 -0.279 0.000 1.078 22 L CA 3.690 58.329 54.840 -0.334 0.000 0.749 22 L CB -0.491 41.132 42.059 -0.726 0.000 0.901 22 L HN 0.322 8.235 8.230 -0.352 0.106 0.433 23 R N -1.937 118.350 120.500 -0.354 0.000 2.083 23 R HA -0.471 3.833 4.340 -0.059 0.000 0.237 23 R C 2.529 178.791 176.300 -0.064 0.000 1.137 23 R CA 3.966 59.976 56.100 -0.150 0.000 0.951 23 R CB -0.036 30.189 30.300 -0.125 0.000 0.851 23 R HN 0.433 8.313 8.270 -0.471 0.107 0.434 24 E N -1.771 118.382 120.200 -0.078 0.000 2.107 24 E HA -0.234 4.098 4.350 -0.030 0.000 0.191 24 E C 2.037 178.619 176.600 -0.029 0.000 0.982 24 E CA 2.548 58.921 56.400 -0.045 0.000 0.809 24 E CB -0.524 29.147 29.700 -0.049 0.000 0.756 24 E HN -0.581 7.711 8.360 -0.112 0.000 0.459 25 A N 0.303 123.101 122.820 -0.036 0.000 1.883 25 A HA -0.233 4.072 4.320 -0.024 0.000 0.217 25 A C 1.644 179.247 177.584 0.031 0.000 1.186 25 A CA 3.003 55.033 52.037 -0.012 0.000 0.624 25 A CB -0.581 18.413 19.000 -0.010 0.000 0.822 25 A HN 0.081 8.017 8.150 -0.065 0.175 0.444 26 I N -7.681 112.923 120.570 0.057 0.000 2.928 26 I HA -0.201 4.035 4.170 0.110 0.000 0.266 26 I C 0.709 176.852 176.117 0.042 0.000 1.234 26 I CA 1.758 63.107 61.300 0.080 0.000 1.483 26 I CB 0.051 38.111 38.000 0.100 0.000 1.097 26 I HN -0.397 7.836 8.210 0.038 0.000 0.455 27 D N -0.404 120.010 120.400 0.023 0.000 2.149 27 D HA -0.146 4.503 4.640 0.014 0.000 0.201 27 D C 0.935 177.240 176.300 0.008 0.000 0.972 27 D CA 1.514 55.521 54.000 0.012 0.000 0.835 27 D CB 0.925 41.727 40.800 0.002 0.000 0.966 27 D HN -0.634 7.584 8.370 0.015 0.161 0.476 28 L N -0.646 120.581 121.223 0.005 0.000 2.536 28 L HA -0.060 4.279 4.340 -0.002 0.000 0.294 28 L C -1.983 174.891 176.870 0.007 0.000 1.257 28 L CA -0.546 54.295 54.840 0.002 0.000 0.850 28 L CB -0.289 41.768 42.059 -0.003 0.000 1.105 28 L HN -0.638 7.594 8.230 0.004 0.000 0.517 29 P HA 0.131 4.554 4.420 0.005 0.000 0.275 29 P C 0.648 177.953 177.300 0.009 0.000 1.227 29 P CA -0.871 62.232 63.100 0.005 0.000 0.781 29 P CB 0.944 32.645 31.700 0.002 0.000 0.906 30 Q N 0.774 120.581 119.800 0.011 0.000 2.439 30 Q HA -0.360 3.995 4.340 0.024 0.000 0.211 30 Q C -0.427 175.580 176.000 0.012 0.000 0.978 30 Q CA 2.000 57.812 55.803 0.016 0.000 0.897 30 Q CB -1.231 27.516 28.738 0.015 0.000 0.956 30 Q HN 0.489 8.764 8.270 0.009 0.000 0.483 31 D N -0.591 119.813 120.400 0.007 0.000 2.339 31 D HA 0.007 4.651 4.640 0.006 0.000 0.217 31 D C -0.390 175.911 176.300 0.002 0.000 1.050 31 D CA -0.470 53.533 54.000 0.005 0.000 0.856 31 D CB 0.049 40.850 40.800 0.003 0.000 0.922 31 D HN -0.401 7.900 8.370 0.006 0.072 0.518 32 A N 1.215 124.036 122.820 0.001 0.000 2.477 32 A HA 0.054 4.372 4.320 -0.004 0.000 0.246 32 A C -0.599 176.982 177.584 -0.004 0.000 1.078 32 A CA -0.933 51.102 52.037 -0.003 0.000 0.770 32 A CB -0.184 18.812 19.000 -0.006 0.000 1.011 32 A HN -0.214 7.749 8.150 0.003 0.190 0.494 33 P HA -0.165 4.253 4.420 -0.004 0.000 0.229 33 P C -0.269 177.023 177.300 -0.013 0.000 1.160 33 P CA 0.976 64.072 63.100 -0.007 0.000 0.777 33 P CB 0.334 32.030 31.700 -0.006 0.000 0.814 34 N N -3.699 114.991 118.700 -0.017 0.000 2.362 34 N HA -0.087 4.637 4.740 -0.027 0.000 0.211 34 N C 0.496 175.982 175.510 -0.039 0.000 1.170 34 N CA -0.756 52.277 53.050 -0.027 0.000 0.828 34 N CB -1.469 37.001 38.487 -0.028 0.000 1.034 34 N HN 0.119 8.445 8.380 -0.015 0.044 0.475 35 R N 1.299 121.781 120.500 -0.030 0.000 2.091 35 R HA -0.404 3.910 4.340 -0.043 0.000 0.238 35 R C 1.757 178.015 176.300 -0.070 0.000 1.136 35 R CA 3.519 59.596 56.100 -0.037 0.000 0.959 35 R CB -0.142 30.153 30.300 -0.007 0.000 0.856 35 R HN -0.653 7.489 8.270 -0.019 0.117 0.437 36 Q N -2.033 117.737 119.800 -0.050 0.000 2.096 36 Q HA -0.213 4.084 4.340 -0.072 0.000 0.197 36 Q C 1.654 177.607 176.000 -0.079 0.000 0.964 36 Q CA 2.802 58.569 55.803 -0.059 0.000 0.838 36 Q CB -0.518 28.204 28.738 -0.027 0.000 0.906 36 Q HN 0.065 8.316 8.270 -0.032 0.000 0.444 37 E N 0.316 120.479 120.200 -0.062 0.000 2.072 37 E HA -0.299 4.020 4.350 -0.051 0.000 0.191 37 E C 1.972 178.523 176.600 -0.081 0.000 0.985 37 E CA 2.755 59.120 56.400 -0.058 0.000 0.801 37 E CB -0.192 29.484 29.700 -0.040 0.000 0.750 37 E HN -0.111 8.219 8.360 -0.049 0.000 0.452 38 V N 0.275 120.131 119.914 -0.095 0.000 2.407 38 V HA -0.440 3.630 4.120 -0.083 0.000 0.248 38 V C 1.395 177.378 176.094 -0.185 0.000 1.055 38 V CA 3.532 65.766 62.300 -0.111 0.000 1.049 38 V CB -0.150 31.616 31.823 -0.094 0.000 0.662 38 V HN 0.461 8.482 8.190 -0.084 0.119 0.455 39 Q N -0.436 119.189 119.800 -0.292 0.000 2.084 39 Q HA -0.404 3.472 4.340 -0.773 0.000 0.202 39 Q C 2.439 178.275 176.000 -0.274 0.000 0.978 39 Q CA 3.646 59.130 55.803 -0.532 0.000 0.844 39 Q CB -0.383 27.960 28.738 -0.659 0.000 0.898 39 Q HN -0.551 7.561 8.270 -0.242 0.013 0.426 40 D N -0.778 119.530 120.400 -0.154 0.000 2.117 40 D HA -0.206 4.404 4.640 -0.050 0.000 0.197 40 D C 2.509 178.781 176.300 -0.047 0.000 0.987 40 D CA 3.401 57.358 54.000 -0.071 0.000 0.829 40 D CB -0.463 40.309 40.800 -0.047 0.000 0.961 40 D HN -0.489 7.791 8.370 -0.150 0.000 0.460 41 T N 1.971 116.489 114.554 -0.059 0.000 2.708 41 T HA -0.352 3.986 4.350 -0.021 0.000 0.266 41 T C 1.752 176.438 174.700 -0.023 0.000 1.037 41 T CA 4.219 66.297 62.100 -0.036 0.000 1.146 41 T CB -0.259 68.583 68.868 -0.043 0.000 0.865 41 T HN -0.353 7.765 8.240 -0.079 0.075 0.435 42 A N 0.927 123.723 122.820 -0.039 0.000 1.933 42 A HA -0.279 4.037 4.320 -0.006 0.000 0.218 42 A C 2.090 179.705 177.584 0.052 0.000 1.175 42 A CA 2.980 55.017 52.037 0.000 0.000 0.628 42 A CB -0.780 18.228 19.000 0.013 0.000 0.814 42 A HN 0.089 8.192 8.150 -0.079 0.000 0.444 43 R N -2.301 118.229 120.500 0.049 0.000 2.105 43 R HA -0.351 4.077 4.340 0.147 0.000 0.239 43 R C 2.591 178.938 176.300 0.079 0.000 1.135 43 R CA 3.139 59.296 56.100 0.094 0.000 0.967 43 R CB -0.353 29.992 30.300 0.076 0.000 0.861 43 R HN 0.287 8.552 8.270 -0.008 0.000 0.442 44 G N -1.368 107.463 108.800 0.050 0.000 2.418 44 G HA2 -0.312 3.681 3.960 0.055 0.000 0.217 44 G HA3 -0.312 3.670 3.960 0.036 0.000 0.217 44 G C 1.551 176.496 174.900 0.075 0.000 1.158 44 G CA 1.864 46.995 45.100 0.052 0.000 0.771 44 G HN -0.109 8.089 8.290 0.030 0.109 0.545 45 Q N 1.888 121.730 119.800 0.070 0.000 2.079 45 Q HA -0.254 4.151 4.340 0.108 0.000 0.200 45 Q C 3.012 179.104 176.000 0.152 0.000 0.974 45 Q CA 2.618 58.478 55.803 0.094 0.000 0.840 45 Q CB -0.444 28.318 28.738 0.041 0.000 0.898 45 Q HN -0.689 7.525 8.270 0.049 0.086 0.430 46 I N 1.244 121.894 120.570 0.133 0.000 2.142 46 I HA -0.607 3.666 4.170 0.172 0.000 0.240 46 I C 1.770 178.013 176.117 0.209 0.000 1.078 46 I CA 4.398 65.800 61.300 0.169 0.000 1.343 46 I CB -0.446 37.645 38.000 0.150 0.000 1.046 46 I HN 0.405 8.679 8.210 0.106 0.000 0.405 47 N N -0.427 118.367 118.700 0.156 0.000 2.142 47 N HA -0.340 4.483 4.740 0.138 0.000 0.186 47 N C 2.196 177.791 175.510 0.142 0.000 1.023 47 N CA 3.829 56.960 53.050 0.135 0.000 0.852 47 N CB -0.122 38.422 38.487 0.095 0.000 0.998 47 N HN -0.111 8.348 8.380 0.132 0.000 0.424 48 D N 0.369 120.852 120.400 0.138 0.000 2.117 48 D HA -0.214 4.467 4.640 0.069 0.000 0.197 48 D C 2.071 178.470 176.300 0.164 0.000 0.987 48 D CA 3.225 57.294 54.000 0.114 0.000 0.829 48 D CB -0.329 40.529 40.800 0.096 0.000 0.961 48 D HN 0.086 8.535 8.370 0.132 0.000 0.460 49 Y N 1.243 121.632 120.300 0.149 0.000 2.070 49 Y HA -0.487 4.253 4.550 0.317 0.000 0.280 49 Y C 1.644 177.780 175.900 0.394 0.000 1.148 49 Y CA 4.142 62.408 58.100 0.276 0.000 1.125 49 Y CB 0.155 38.760 38.460 0.240 0.000 0.975 49 Y HN -0.097 8.288 8.280 0.360 0.111 0.492 50 I N -5.340 115.435 120.570 0.342 0.000 2.439 50 I HA -0.441 3.971 4.170 0.403 0.000 0.251 50 I C 1.326 177.561 176.117 0.198 0.000 1.139 50 I CA 3.001 64.482 61.300 0.301 0.000 1.438 50 I CB -0.386 37.773 38.000 0.264 0.000 1.085 50 I HN -0.748 7.741 8.210 0.465 0.000 0.427 51 S N 0.070 115.843 115.700 0.123 0.000 2.359 51 S HA -0.221 4.292 4.470 0.071 0.000 0.224 51 S C 2.646 177.234 174.600 -0.020 0.000 1.035 51 S CA 2.886 61.120 58.200 0.056 0.000 1.018 51 S CB 0.379 63.604 63.200 0.041 0.000 0.876 51 S HN -0.045 8.353 8.310 0.147 0.000 0.448 52 R N 0.624 121.053 120.500 -0.118 0.000 2.090 52 R HA -0.143 4.069 4.340 -0.213 0.000 0.228 52 R C 1.983 178.035 176.300 -0.413 0.000 1.110 52 R CA 2.398 58.313 56.100 -0.309 0.000 0.973 52 R CB -0.152 29.863 30.300 -0.476 0.000 0.869 52 R HN -0.305 7.915 8.270 -0.084 0.000 0.440 53 Y N -3.595 116.640 120.300 -0.109 0.000 2.532 53 Y HA 0.159 4.554 4.550 -0.258 0.000 0.283 53 Y C 1.069 176.872 175.900 -0.161 0.000 1.181 53 Y CA -0.782 57.169 58.100 -0.247 0.000 1.256 53 Y CB -0.589 37.617 38.460 -0.423 0.000 1.112 53 Y HN -0.399 7.790 8.280 -0.152 0.000 0.521 54 R N 1.418 121.998 120.500 0.134 0.000 2.083 54 R HA -0.328 4.259 4.340 0.440 0.018 0.237 54 R C 1.157 177.527 176.300 0.117 0.000 1.137 54 R CA 3.508 59.739 56.100 0.219 0.000 0.951 54 R CB -0.118 30.257 30.300 0.125 0.000 0.851 54 R HN -0.729 7.376 8.270 0.051 0.196 0.434 55 R N -5.476 115.033 120.500 0.016 0.000 2.310 55 R HA -0.036 4.313 4.340 0.015 0.000 0.202 55 R C 0.666 176.924 176.300 -0.071 0.000 0.933 55 R CA 0.720 56.812 56.100 -0.013 0.000 1.054 55 R CB -0.388 29.899 30.300 -0.021 0.000 0.985 55 R HN 0.210 8.477 8.270 -0.005 0.000 0.489 56 K N -0.376 119.930 120.400 -0.157 0.000 2.032 56 K HA -0.236 3.980 4.320 -0.172 0.000 0.209 56 K C 0.752 177.198 176.600 -0.258 0.000 1.048 56 K CA 2.258 58.383 56.287 -0.269 0.000 0.927 56 K CB 0.015 32.182 32.500 -0.555 0.000 0.712 56 K HN -0.451 7.483 8.250 -0.152 0.225 0.441 57 G N -5.689 102.981 108.800 -0.217 0.000 3.894 57 G HA2 0.053 3.978 3.960 -0.059 0.000 0.179 57 G HA3 0.053 3.949 3.960 -0.107 0.000 0.179 57 G C -1.300 173.652 174.900 0.086 0.000 1.083 57 G CA -0.067 44.988 45.100 -0.075 0.000 0.841 57 G HN -0.392 7.760 8.290 -0.229 0.000 0.598 58 D N -0.548 119.988 120.400 0.226 0.000 2.811 58 D HA -0.450 4.453 4.640 0.438 0.000 0.231 58 D C -1.101 175.377 176.300 0.298 0.000 1.157 58 D CA 1.092 55.280 54.000 0.314 0.000 0.716 58 D CB -1.064 39.824 40.800 0.147 0.000 1.077 58 D HN -0.472 7.999 8.370 0.168 0.000 0.428 59 A N -5.429 117.670 122.820 0.466 0.000 3.938 59 A HA -0.409 4.167 4.320 0.427 0.000 0.617 59 A C 0.357 178.034 177.584 0.155 0.000 0.745 59 A CA 0.936 53.154 52.037 0.303 0.000 0.311 59 A CB -0.157 18.911 19.000 0.114 0.000 3.551 59 A HN -0.300 8.244 8.150 0.701 0.027 0.519 60 G N -2.488 106.378 108.800 0.110 0.000 2.176 60 G HA2 -0.331 3.661 3.960 0.052 0.000 0.232 60 G HA3 -0.331 3.664 3.960 0.058 0.000 0.232 60 G C -0.230 174.702 174.900 0.053 0.000 0.986 60 G CA 0.176 45.316 45.100 0.065 0.000 0.643 60 G HN 0.070 8.430 8.290 0.117 0.000 0.522 61 G N -0.673 108.165 108.800 0.063 0.000 2.687 61 G HA2 0.135 4.109 3.960 0.022 0.000 0.201 61 G HA3 0.135 4.101 3.960 0.010 0.000 0.201 61 G C -1.042 173.879 174.900 0.035 0.000 1.211 61 G CA 0.111 45.229 45.100 0.030 0.000 0.637 61 G HN 0.005 8.288 8.290 0.100 0.067 0.900 62 L N 0.810 122.075 121.223 0.069 0.000 2.296 62 L HA 0.268 4.641 4.340 0.056 0.000 0.286 62 L C 0.161 177.122 176.870 0.153 0.000 1.023 62 L CA -1.005 53.889 54.840 0.090 0.000 0.812 62 L CB 1.344 43.436 42.059 0.055 0.000 1.223 62 L HN -0.199 8.094 8.230 0.106 0.000 0.421 63 K N 5.071 125.543 120.400 0.121 0.000 2.057 63 K HA -0.418 3.955 4.320 0.089 0.000 0.206 63 K C 1.644 178.332 176.600 0.147 0.000 1.050 63 K CA 4.240 60.592 56.287 0.108 0.000 0.935 63 K CB -0.133 32.412 32.500 0.075 0.000 0.715 63 K HN 0.615 8.924 8.250 0.098 0.000 0.439 64 S N -0.245 115.580 115.700 0.208 0.000 2.356 64 S HA -0.283 4.284 4.470 0.162 0.000 0.223 64 S C 1.600 176.415 174.600 0.358 0.000 1.032 64 S CA 3.195 61.547 58.200 0.254 0.000 1.005 64 S CB -0.553 62.836 63.200 0.314 0.000 0.867 64 S HN -0.065 8.368 8.310 0.206 0.000 0.449 65 F N 2.607 122.744 119.950 0.312 0.000 2.102 65 F HA -0.046 4.783 4.527 0.503 0.000 0.298 65 F C 1.945 177.873 175.800 0.213 0.000 1.105 65 F CA 2.881 61.080 58.000 0.332 0.000 1.239 65 F CB -0.495 38.629 39.000 0.206 0.000 0.991 65 F HN -0.518 8.126 8.300 0.573 0.000 0.474 66 T N 1.744 116.373 114.554 0.126 0.000 2.708 66 T HA -0.358 3.922 4.350 -0.117 0.000 0.266 66 T C 1.932 176.610 174.700 -0.037 0.000 1.037 66 T CA 5.117 67.210 62.100 -0.012 0.000 1.146 66 T CB -0.640 68.262 68.868 0.057 0.000 0.865 66 T HN 0.156 8.552 8.240 0.260 0.000 0.435 67 T N 4.586 119.150 114.554 0.016 0.000 2.708 67 T HA -0.279 4.055 4.350 -0.027 0.000 0.266 67 T C 1.830 176.512 174.700 -0.031 0.000 1.037 67 T CA 4.857 66.951 62.100 -0.011 0.000 1.146 67 T CB -0.247 68.624 68.868 0.005 0.000 0.865 67 T HN 0.322 8.488 8.240 0.064 0.112 0.435 68 M N 0.805 120.410 119.600 0.008 0.000 2.117 68 M HA -0.309 4.167 4.480 -0.006 0.000 0.262 68 M C 1.813 178.101 176.300 -0.020 0.000 1.065 68 M CA 2.655 57.958 55.300 0.006 0.000 1.114 68 M CB -1.102 31.524 32.600 0.043 0.000 1.361 68 M HN 0.358 8.572 8.290 0.061 0.114 0.408 69 Q N 0.297 120.034 119.800 -0.105 0.000 2.062 69 Q HA -0.469 3.814 4.340 -0.096 0.000 0.209 69 Q C 2.417 178.377 176.000 -0.067 0.000 0.996 69 Q CA 4.059 59.769 55.803 -0.154 0.000 0.859 69 Q CB -0.182 28.348 28.738 -0.348 0.000 0.920 69 Q HN 0.551 8.614 8.270 -0.157 0.112 0.415 70 T N 1.881 116.394 114.554 -0.067 0.000 2.737 70 T HA -0.344 3.986 4.350 -0.033 0.000 0.265 70 T C 1.605 176.281 174.700 -0.039 0.000 1.038 70 T CA 4.589 66.663 62.100 -0.044 0.000 1.144 70 T CB -0.421 68.419 68.868 -0.047 0.000 0.866 70 T HN -0.665 7.526 8.240 -0.082 0.000 0.434 71 A N 1.764 124.546 122.820 -0.064 0.000 1.865 71 A HA -0.233 4.011 4.320 -0.127 0.000 0.217 71 A C 1.977 179.552 177.584 -0.015 0.000 1.191 71 A CA 3.225 55.201 52.037 -0.103 0.000 0.623 71 A CB -0.881 17.990 19.000 -0.215 0.000 0.826 71 A HN 0.080 8.188 8.150 -0.069 0.000 0.444 72 L N -3.164 118.086 121.223 0.046 0.000 2.046 72 L HA -0.499 3.933 4.340 0.153 0.000 0.208 72 L C 2.445 179.363 176.870 0.081 0.000 1.077 72 L CA 3.397 58.298 54.840 0.101 0.000 0.747 72 L CB -0.681 41.441 42.059 0.105 0.000 0.896 72 L HN 0.581 8.711 8.230 0.027 0.116 0.432 73 N N -0.510 118.222 118.700 0.052 0.000 2.142 73 N HA -0.265 4.512 4.740 0.062 0.000 0.186 73 N C 2.665 178.202 175.510 0.044 0.000 1.023 73 N CA 3.320 56.397 53.050 0.046 0.000 0.852 73 N CB -0.537 37.964 38.487 0.023 0.000 0.998 73 N HN -0.283 8.117 8.380 0.034 0.000 0.424 74 S N 0.763 116.485 115.700 0.037 0.000 2.348 74 S HA -0.238 4.271 4.470 0.065 0.000 0.221 74 S C 1.949 176.628 174.600 0.133 0.000 1.033 74 S CA 3.632 61.874 58.200 0.069 0.000 1.010 74 S CB -0.157 63.069 63.200 0.044 0.000 0.891 74 S HN 0.280 8.493 8.310 0.019 0.109 0.442 75 L N -1.060 120.196 121.223 0.054 0.000 2.093 75 L HA -0.126 4.185 4.340 -0.049 0.000 0.208 75 L C 1.403 178.214 176.870 -0.099 0.000 1.085 75 L CA 2.962 57.779 54.840 -0.038 0.000 0.755 75 L CB -0.777 41.261 42.059 -0.036 0.000 0.904 75 L HN -0.217 8.031 8.230 0.030 0.000 0.435 76 A N -1.185 121.658 122.820 0.039 0.000 1.933 76 A HA -0.365 4.090 4.320 0.224 0.000 0.218 76 A C 1.886 179.520 177.584 0.084 0.000 1.175 76 A CA 3.090 55.196 52.037 0.115 0.000 0.628 76 A CB -0.839 18.240 19.000 0.132 0.000 0.814 76 A HN 0.303 8.377 8.150 0.067 0.116 0.444 77 G N -2.942 105.886 108.800 0.047 0.000 2.432 77 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.219 77 G HA3 -0.305 3.632 3.960 -0.038 0.000 0.219 77 G C 0.492 175.364 174.900 -0.048 0.000 1.135 77 G CA 1.891 46.985 45.100 -0.009 0.000 0.767 77 G HN -0.214 8.011 8.290 0.056 0.098 0.550 78 Y N 2.746 122.974 120.300 -0.120 0.000 2.128 78 Y HA -0.401 4.206 4.550 0.095 0.000 0.284 78 Y C 1.983 177.908 175.900 0.041 0.000 1.154 78 Y CA 4.283 62.354 58.100 -0.048 0.000 1.149 78 Y CB -0.038 38.305 38.460 -0.194 0.000 0.976 78 Y HN -0.880 7.371 8.280 0.159 0.124 0.505 79 Y N -3.276 117.183 120.300 0.265 0.000 2.145 79 Y HA -0.231 4.553 4.550 0.207 -0.110 0.286 79 Y C 3.101 179.064 175.900 0.105 0.000 1.145 79 Y CA 1.637 59.843 58.100 0.176 0.000 1.148 79 Y CB -0.450 38.084 38.460 0.124 0.000 0.981 79 Y HN -0.684 7.459 8.280 -0.230 0.000 0.507 80 T N -3.947 110.728 114.554 0.202 0.000 2.904 80 T HA -0.282 4.128 4.350 0.100 0.000 0.267 80 T C 1.881 176.565 174.700 -0.026 0.000 1.059 80 T CA 2.834 64.984 62.100 0.083 0.000 1.137 80 T CB -0.452 68.448 68.868 0.055 0.000 0.879 80 T HN -0.553 7.809 8.240 0.203 0.000 0.467 81 S N 1.005 116.624 115.700 -0.135 0.000 2.356 81 S HA -0.216 4.052 4.470 -0.336 0.000 0.223 81 S C 1.026 175.322 174.600 -0.507 0.000 1.032 81 S CA 2.778 60.727 58.200 -0.419 0.000 1.005 81 S CB 0.521 63.279 63.200 -0.736 0.000 0.867 81 S HN 0.246 8.313 8.310 -0.084 0.192 0.449 82 Y N -2.022 118.276 120.300 -0.004 0.000 2.498 82 Y HA 0.118 4.670 4.550 0.003 0.000 0.259 82 Y C -0.756 175.179 175.900 0.058 0.000 1.086 82 Y CA 0.796 58.910 58.100 0.023 0.000 1.287 82 Y CB 1.385 39.871 38.460 0.043 0.000 1.146 82 Y HN -0.448 7.838 8.280 0.009 0.000 0.523 83 G N -2.714 106.217 108.800 0.218 0.000 2.715 83 G HA2 -0.332 3.727 3.960 0.137 0.000 0.221 83 G HA3 -0.332 3.708 3.960 0.134 0.000 0.221 83 G C -1.205 173.819 174.900 0.207 0.000 1.204 83 G CA -0.107 45.095 45.100 0.170 0.000 1.063 83 G HN -0.196 8.127 8.290 0.220 0.099 0.586 84 A N 2.631 125.537 122.820 0.144 0.000 2.251 84 A HA 0.140 4.775 4.320 0.110 -0.248 0.209 84 A C -0.122 177.546 177.584 0.141 0.000 1.187 84 A CA -0.284 51.823 52.037 0.117 0.000 0.823 84 A CB 0.140 19.176 19.000 0.060 0.000 0.846 84 A HN 0.139 8.358 8.150 0.116 0.000 0.486 85 R N -0.630 119.974 120.500 0.173 0.000 2.698 85 R HA -0.094 4.300 4.340 0.090 0.000 0.266 85 R C -1.454 174.939 176.300 0.156 0.000 1.026 85 R CA -1.325 54.855 56.100 0.134 0.000 1.102 85 R CB -0.712 29.659 30.300 0.118 0.000 0.978 85 R HN -0.417 7.891 8.270 0.200 0.081 0.436 86 P HA 0.064 4.569 4.420 0.141 0.000 0.275 86 P C -0.687 176.653 177.300 0.067 0.000 1.227 86 P CA -0.367 62.789 63.100 0.094 0.000 0.781 86 P CB 0.715 32.441 31.700 0.044 0.000 0.906 87 I N 2.418 123.030 120.570 0.069 0.000 2.598 87 I HA -0.033 4.112 4.170 -0.041 0.000 0.284 87 I C -1.287 174.773 176.117 -0.096 0.000 1.140 87 I CA -1.568 59.694 61.300 -0.064 0.000 1.420 87 I CB -0.265 37.644 38.000 -0.153 0.000 1.387 87 I HN -0.036 8.250 8.210 0.126 0.000 0.553 88 P HA -0.036 4.349 4.420 -0.059 0.000 0.267 88 P C 0.306 177.552 177.300 -0.089 0.000 1.195 88 P CA -0.305 62.746 63.100 -0.082 0.000 0.773 88 P CB 0.759 32.427 31.700 -0.053 0.000 0.837 89 E N 2.684 122.850 120.200 -0.057 0.000 2.110 89 E HA -0.351 3.971 4.350 -0.046 0.000 0.193 89 E C 2.264 178.830 176.600 -0.057 0.000 0.988 89 E CA 3.759 60.131 56.400 -0.048 0.000 0.804 89 E CB -0.373 29.309 29.700 -0.031 0.000 0.745 89 E HN 0.504 8.837 8.360 -0.045 0.000 0.458 90 K N -0.681 119.686 120.400 -0.055 0.000 2.026 90 K HA -0.226 4.068 4.320 -0.043 0.000 0.208 90 K C 2.443 178.993 176.600 -0.082 0.000 1.048 90 K CA 2.828 59.083 56.287 -0.052 0.000 0.929 90 K CB -0.483 31.997 32.500 -0.032 0.000 0.713 90 K HN -0.012 8.195 8.250 -0.048 0.014 0.439 91 L N -0.724 120.421 121.223 -0.130 0.000 2.046 91 L HA -0.289 3.952 4.340 -0.166 0.000 0.208 91 L C 1.011 177.768 176.870 -0.187 0.000 1.077 91 L CA 3.077 57.790 54.840 -0.211 0.000 0.747 91 L CB -0.414 41.372 42.059 -0.456 0.000 0.896 91 L HN -0.182 7.972 8.230 -0.127 0.000 0.432 92 K N -0.820 119.491 120.400 -0.148 0.000 2.032 92 K HA -0.490 3.786 4.320 -0.074 0.000 0.209 92 K C 2.150 178.717 176.600 -0.056 0.000 1.048 92 K CA 3.778 60.015 56.287 -0.082 0.000 0.927 92 K CB -0.275 32.195 32.500 -0.050 0.000 0.712 92 K HN -0.200 7.961 8.250 -0.149 0.000 0.441 93 K N -2.284 118.082 120.400 -0.057 0.000 2.057 93 K HA -0.354 3.949 4.320 -0.027 0.000 0.207 93 K C 2.548 179.109 176.600 -0.064 0.000 1.049 93 K CA 3.312 59.572 56.287 -0.045 0.000 0.931 93 K CB -0.188 32.288 32.500 -0.039 0.000 0.714 93 K HN -0.245 7.967 8.250 -0.063 0.000 0.440 94 R N -0.521 119.925 120.500 -0.090 0.000 2.075 94 R HA -0.263 4.021 4.340 -0.093 0.000 0.232 94 R C 2.436 178.628 176.300 -0.179 0.000 1.126 94 R CA 2.992 59.023 56.100 -0.114 0.000 0.963 94 R CB -0.064 30.170 30.300 -0.110 0.000 0.858 94 R HN -0.650 7.565 8.270 -0.091 0.000 0.435 95 L N -0.189 120.904 121.223 -0.216 0.000 2.083 95 L HA -0.350 3.660 4.340 -0.550 0.000 0.209 95 L C 1.933 178.565 176.870 -0.396 0.000 1.083 95 L CA 3.247 57.846 54.840 -0.401 0.000 0.752 95 L CB -0.398 41.511 42.059 -0.250 0.000 0.899 95 L HN 0.467 8.487 8.230 -0.172 0.107 0.433 96 Q N -1.939 117.818 119.800 -0.071 0.000 2.077 96 Q HA -0.460 4.058 4.340 0.296 0.000 0.206 96 Q C 2.587 178.589 176.000 0.004 0.000 0.989 96 Q CA 3.404 59.254 55.803 0.078 0.000 0.853 96 Q CB -0.517 28.253 28.738 0.053 0.000 0.907 96 Q HN -0.262 7.975 8.270 -0.055 0.000 0.418 97 L N -1.660 119.520 121.223 -0.072 0.000 2.046 97 L HA -0.253 4.072 4.340 -0.026 0.000 0.208 97 L C 2.321 179.123 176.870 -0.114 0.000 1.077 97 L CA 2.917 57.716 54.840 -0.068 0.000 0.747 97 L CB -1.320 40.698 42.059 -0.068 0.000 0.896 97 L HN -0.557 7.621 8.230 -0.086 0.000 0.432 98 E N -0.239 119.808 120.200 -0.254 0.000 2.070 98 E HA -0.372 3.859 4.350 -0.199 0.000 0.197 98 E C 3.050 179.500 176.600 -0.250 0.000 1.004 98 E CA 3.149 59.355 56.400 -0.324 0.000 0.805 98 E CB -0.445 28.927 29.700 -0.546 0.000 0.744 98 E HN -0.495 7.609 8.360 -0.295 0.078 0.451 99 F N -2.975 116.947 119.950 -0.048 0.000 2.234 99 F HA 0.013 4.499 4.527 -0.069 0.000 0.299 99 F C 2.670 178.443 175.800 -0.044 0.000 1.087 99 F CA 1.904 59.870 58.000 -0.057 0.000 1.340 99 F CB -0.896 38.068 39.000 -0.060 0.000 1.031 99 F HN 0.137 8.097 8.300 -0.566 0.000 0.500 100 T N 2.493 117.120 114.554 0.122 0.000 2.746 100 T HA -0.429 4.109 4.350 0.074 -0.144 0.267 100 T C 2.242 176.967 174.700 0.041 0.000 1.039 100 T CA 5.113 67.253 62.100 0.066 0.000 1.142 100 T CB -0.514 68.375 68.868 0.036 0.000 0.866 100 T HN -0.231 7.953 8.240 0.089 0.110 0.444 101 Q N 0.690 120.503 119.800 0.021 0.000 2.119 101 Q HA -0.310 4.040 4.340 0.017 0.000 0.201 101 Q C 2.272 178.293 176.000 0.036 0.000 0.972 101 Q CA 3.214 59.027 55.803 0.017 0.000 0.847 101 Q CB -0.280 28.455 28.738 -0.005 0.000 0.903 101 Q HN -0.105 8.166 8.270 0.002 0.000 0.433 102 A N 0.316 123.164 122.820 0.047 0.000 1.858 102 A HA -0.378 3.985 4.320 0.073 0.000 0.216 102 A C 1.833 179.445 177.584 0.046 0.000 1.190 102 A CA 3.409 55.483 52.037 0.062 0.000 0.617 102 A CB -0.600 18.446 19.000 0.076 0.000 0.827 102 A HN -0.411 7.671 8.150 0.046 0.096 0.443 103 E N -3.086 117.137 120.200 0.038 0.000 2.153 103 E HA -0.398 3.947 4.350 -0.008 0.000 0.194 103 E C 2.307 178.921 176.600 0.022 0.000 0.988 103 E CA 2.496 58.905 56.400 0.014 0.000 0.811 103 E CB -0.445 29.261 29.700 0.010 0.000 0.746 103 E HN -0.157 8.238 8.360 0.060 0.000 0.466 104 R N -1.237 119.281 120.500 0.030 0.000 2.096 104 R HA -0.239 4.116 4.340 0.023 0.000 0.235 104 R C 2.505 178.828 176.300 0.037 0.000 1.127 104 R CA 2.412 58.529 56.100 0.029 0.000 0.968 104 R CB -0.464 29.851 30.300 0.026 0.000 0.861 104 R HN -0.223 8.050 8.270 0.034 0.017 0.440 105 S N -0.641 115.089 115.700 0.050 0.000 2.402 105 S HA -0.215 4.290 4.470 0.058 0.000 0.229 105 S C 1.703 176.352 174.600 0.081 0.000 1.021 105 S CA 3.535 61.777 58.200 0.069 0.000 0.974 105 S CB -0.256 63.001 63.200 0.095 0.000 0.800 105 S HN -0.363 7.874 8.310 0.050 0.103 0.484 106 I N -0.811 119.800 120.570 0.069 0.000 2.226 106 I HA -0.365 3.874 4.170 0.116 0.000 0.245 106 I C 1.102 177.251 176.117 0.053 0.000 1.100 106 I CA 2.012 63.352 61.300 0.067 0.000 1.374 106 I CB -0.756 37.252 38.000 0.014 0.000 1.057 106 I HN -0.807 7.305 8.210 0.052 0.130 0.413 107 E N -1.492 118.730 120.200 0.037 0.000 2.070 107 E HA -0.393 3.972 4.350 0.026 0.000 0.197 107 E C 2.291 178.911 176.600 0.033 0.000 1.004 107 E CA 2.401 58.819 56.400 0.029 0.000 0.805 107 E CB 0.236 29.950 29.700 0.023 0.000 0.744 107 E HN -0.693 7.687 8.360 0.033 0.000 0.451 108 R N -4.005 116.517 120.500 0.037 0.000 2.200 108 R HA -0.027 4.330 4.340 0.027 0.000 0.208 108 R C 1.155 177.480 176.300 0.041 0.000 1.033 108 R CA 0.006 56.127 56.100 0.034 0.000 1.000 108 R CB 0.467 30.786 30.300 0.032 0.000 0.906 108 R HN -0.744 7.550 8.270 0.040 0.000 0.462 109 G N 2.683 111.518 108.800 0.060 0.000 2.385 109 G HA2 -0.311 3.717 3.960 0.114 0.000 0.294 109 G HA3 -0.311 3.684 3.960 0.058 0.000 0.294 109 G C 0.522 175.454 174.900 0.052 0.000 1.070 109 G CA 0.242 45.385 45.100 0.073 0.000 1.172 109 G HN -0.211 7.878 8.290 0.066 0.240 0.516 110 V N 0.000 119.954 119.914 0.066 0.000 2.409 110 V HA 0.000 4.139 4.120 0.032 0.000 0.244 110 V CA 0.000 62.325 62.300 0.041 0.000 1.235 110 V CB 0.000 31.862 31.823 0.065 0.000 1.184 110 V HN 0.000 8.246 8.190 0.093 0.000 0.556