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 1nz8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIEWYAVHTL VGQEEKAKAN LEKRIKAFGL QDKIFQVLIP TEEVVELREG DATA SEQUENCE GKKEVVRKKL FPGYLFIQMD LGDEEEPNEA WEVVRGTPGI TGFVGAGMRP DATA SEQUENCE VPLSPDEVRH ILEVSGLLG 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 2 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 2 S C 0.000 174.602 174.600 0.004 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 3 I N -0.802 119.764 120.570 -0.006 0.000 3.337 3 I HA 0.416 4.797 4.170 0.100 -0.152 0.246 3 I C -0.609 175.523 176.117 0.026 0.000 1.235 3 I CA -1.146 60.185 61.300 0.051 0.000 0.805 3 I CB 0.858 38.917 38.000 0.098 0.000 1.684 3 I HN -0.498 7.680 8.210 -0.054 0.000 0.868 4 E N -1.089 119.127 120.200 0.026 0.000 2.412 4 E HA 0.234 4.590 4.350 0.010 0.000 0.279 4 E C -1.814 174.751 176.600 -0.059 0.000 0.984 4 E CA -0.770 55.620 56.400 -0.017 0.000 0.788 4 E CB 4.426 34.075 29.700 -0.084 0.000 1.277 4 E HN -0.252 8.153 8.360 0.074 0.000 0.455 5 W N 2.470 123.743 121.300 -0.045 0.000 2.316 5 W HA 0.180 4.996 4.660 0.127 -0.080 0.339 5 W C -0.569 175.929 176.519 -0.035 0.000 1.002 5 W CA -0.876 56.476 57.345 0.011 0.000 1.465 5 W CB -0.089 29.337 29.460 -0.058 0.000 1.300 5 W HN 0.668 8.969 8.180 0.201 0.000 0.378 6 Y N 5.310 125.738 120.300 0.212 0.000 2.436 6 Y HA -0.040 4.596 4.550 0.144 0.000 0.343 6 Y C -0.842 175.247 175.900 0.314 0.000 1.008 6 Y CA 0.161 58.372 58.100 0.185 0.000 1.241 6 Y CB -0.057 38.453 38.460 0.083 0.000 1.153 6 Y HN 0.765 9.303 8.280 0.430 0.000 0.521 7 A N 5.837 128.917 122.820 0.434 0.000 2.304 7 A HA 0.867 5.777 4.320 0.544 -0.264 0.323 7 A C -1.775 176.119 177.584 0.515 0.000 1.195 7 A CA -2.003 50.346 52.037 0.521 0.000 0.826 7 A CB 2.406 21.755 19.000 0.582 0.000 1.184 7 A HN -0.202 8.128 8.150 0.300 0.000 0.496 8 V N 1.930 122.116 119.914 0.454 0.000 3.074 8 V HA 0.300 4.741 4.120 0.536 0.000 0.314 8 V C -0.848 175.377 176.094 0.218 0.000 1.117 8 V CA -2.387 60.168 62.300 0.424 0.000 1.014 8 V CB 4.036 36.093 31.823 0.389 0.000 1.057 8 V HN -0.376 8.048 8.190 0.389 0.000 0.438 9 H N 1.788 120.871 119.070 0.023 0.000 2.488 9 H HA 1.062 5.633 4.556 -0.364 -0.233 0.347 9 H C 0.662 175.938 175.328 -0.088 0.000 1.174 9 H CA -0.440 55.507 56.048 -0.168 0.000 1.307 9 H CB 2.161 31.816 29.762 -0.179 0.000 1.517 9 H HN 0.442 8.986 8.280 0.440 0.000 0.554 10 T N -3.388 111.151 114.554 -0.026 0.000 2.645 10 T HA 0.181 4.534 4.350 0.005 0.000 0.300 10 T C -1.595 173.092 174.700 -0.022 0.000 1.210 10 T CA -1.833 60.257 62.100 -0.017 0.000 1.034 10 T CB 2.134 70.985 68.868 -0.028 0.000 1.537 10 T HN 0.080 8.249 8.240 -0.118 0.000 0.492 11 L N 1.700 122.913 121.223 -0.017 0.000 2.326 11 L HA 0.224 4.557 4.340 -0.011 0.000 0.278 11 L C -0.553 176.308 176.870 -0.015 0.000 1.092 11 L CA -0.299 54.533 54.840 -0.014 0.000 0.810 11 L CB 0.957 43.010 42.059 -0.010 0.000 1.153 11 L HN 0.402 8.623 8.230 -0.016 0.000 0.439 12 V N 3.904 123.811 119.914 -0.011 0.000 2.485 12 V HA -0.193 3.921 4.120 -0.009 0.000 0.287 12 V C 1.034 177.125 176.094 -0.004 0.000 1.022 12 V CA 1.484 63.780 62.300 -0.007 0.000 1.067 12 V CB -0.287 31.535 31.823 -0.001 0.000 0.967 12 V HN 0.228 8.413 8.190 -0.008 0.000 0.479 13 G N 7.261 116.058 108.800 -0.003 0.000 2.284 13 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.230 13 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.230 13 G C -0.004 174.895 174.900 -0.003 0.000 1.021 13 G CA 0.370 45.469 45.100 -0.002 0.000 0.619 13 G HN 0.471 8.759 8.290 -0.004 0.000 0.510 14 Q N 1.381 121.178 119.800 -0.005 0.000 2.408 14 Q HA -0.014 4.324 4.340 -0.003 0.000 0.205 14 Q C 1.041 177.037 176.000 -0.006 0.000 0.919 14 Q CA 0.973 56.773 55.803 -0.005 0.000 0.932 14 Q CB 0.178 28.913 28.738 -0.007 0.000 1.058 14 Q HN -0.556 7.612 8.270 -0.007 0.098 0.517 15 E N 1.626 121.820 120.200 -0.009 0.000 2.070 15 E HA -0.475 3.868 4.350 -0.012 0.000 0.197 15 E C 1.846 178.444 176.600 -0.004 0.000 1.004 15 E CA 4.129 60.523 56.400 -0.010 0.000 0.805 15 E CB -0.603 29.086 29.700 -0.017 0.000 0.744 15 E HN -0.560 7.754 8.360 -0.010 0.041 0.451 16 E N -2.040 118.159 120.200 -0.001 0.000 2.160 16 E HA -0.261 4.093 4.350 0.005 0.000 0.195 16 E C 2.355 178.959 176.600 0.005 0.000 0.991 16 E CA 2.763 59.166 56.400 0.004 0.000 0.810 16 E CB -0.192 29.511 29.700 0.005 0.000 0.742 16 E HN 0.425 8.784 8.360 -0.002 0.000 0.466 17 K N -1.187 119.214 120.400 0.003 0.000 2.211 17 K HA -0.078 4.245 4.320 0.005 0.000 0.201 17 K C 1.542 178.144 176.600 0.004 0.000 1.052 17 K CA 1.706 57.995 56.287 0.003 0.000 0.973 17 K CB -0.043 32.458 32.500 0.001 0.000 0.766 17 K HN -0.502 7.606 8.250 0.001 0.143 0.466 18 A N 0.227 123.047 122.820 0.001 0.000 1.972 18 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 18 A C 1.833 179.421 177.584 0.007 0.000 1.169 18 A CA 3.073 55.111 52.037 0.000 0.000 0.635 18 A CB -0.862 18.135 19.000 -0.005 0.000 0.810 18 A HN 0.586 8.534 8.150 -0.001 0.202 0.446 19 K N -1.094 119.312 120.400 0.011 0.000 2.032 19 K HA -0.348 3.985 4.320 0.023 0.000 0.209 19 K C 1.774 178.385 176.600 0.020 0.000 1.048 19 K CA 3.649 59.948 56.287 0.019 0.000 0.927 19 K CB -0.169 32.344 32.500 0.022 0.000 0.712 19 K HN -0.280 7.953 8.250 0.008 0.022 0.441 20 A N -1.961 120.868 122.820 0.016 0.000 1.855 20 A HA -0.254 4.076 4.320 0.018 0.000 0.215 20 A C 2.155 179.748 177.584 0.015 0.000 1.191 20 A CA 3.179 55.225 52.037 0.015 0.000 0.613 20 A CB -0.653 18.354 19.000 0.012 0.000 0.829 20 A HN -0.229 7.929 8.150 0.013 0.000 0.442 21 N N -1.301 117.407 118.700 0.013 0.000 2.223 21 N HA -0.321 4.427 4.740 0.015 0.000 0.185 21 N C 2.170 177.692 175.510 0.021 0.000 1.016 21 N CA 3.252 56.310 53.050 0.014 0.000 0.863 21 N CB 0.212 38.704 38.487 0.009 0.000 0.983 21 N HN -0.525 7.861 8.380 0.010 0.000 0.429 22 L N 0.739 121.973 121.223 0.018 0.000 2.062 22 L HA -0.189 4.163 4.340 0.019 0.000 0.202 22 L C 0.688 177.577 176.870 0.030 0.000 1.079 22 L CA 3.459 58.311 54.840 0.019 0.000 0.755 22 L CB 0.166 42.231 42.059 0.010 0.000 0.913 22 L HN 0.316 8.343 8.230 0.014 0.212 0.445 23 E N -0.883 119.334 120.200 0.028 0.000 2.147 23 E HA -0.539 3.827 4.350 0.028 0.000 0.199 23 E C 2.372 178.991 176.600 0.031 0.000 1.005 23 E CA 3.489 59.906 56.400 0.029 0.000 0.810 23 E CB -0.201 29.516 29.700 0.028 0.000 0.736 23 E HN 0.376 8.633 8.360 0.025 0.118 0.460 24 K N -1.984 118.434 120.400 0.030 0.000 2.025 24 K HA -0.278 4.052 4.320 0.017 0.000 0.207 24 K C 2.486 179.113 176.600 0.045 0.000 1.049 24 K CA 3.205 59.507 56.287 0.025 0.000 0.933 24 K CB -0.119 32.390 32.500 0.015 0.000 0.714 24 K HN -0.283 7.962 8.250 0.027 0.022 0.438 25 R N -0.467 120.083 120.500 0.084 0.000 2.096 25 R HA -0.264 4.188 4.340 0.186 0.000 0.235 25 R C 2.724 179.169 176.300 0.242 0.000 1.127 25 R CA 3.373 59.593 56.100 0.200 0.000 0.968 25 R CB -0.398 30.036 30.300 0.222 0.000 0.861 25 R HN -0.593 7.641 8.270 0.068 0.077 0.440 26 I N -1.177 119.465 120.570 0.120 0.000 2.454 26 I HA -0.393 3.830 4.170 0.088 0.000 0.254 26 I C 1.180 177.342 176.117 0.074 0.000 1.156 26 I CA 3.245 64.593 61.300 0.080 0.000 1.433 26 I CB -0.971 37.044 38.000 0.025 0.000 1.082 26 I HN 0.283 8.532 8.210 0.082 0.010 0.432 27 K N -0.258 120.176 120.400 0.057 0.000 2.284 27 K HA -0.084 4.252 4.320 0.027 0.000 0.198 27 K C 2.011 178.620 176.600 0.014 0.000 1.048 27 K CA 2.156 58.461 56.287 0.030 0.000 0.987 27 K CB 0.116 32.625 32.500 0.015 0.000 0.800 27 K HN -0.775 7.372 8.250 0.056 0.137 0.486 28 A N -0.108 122.712 122.820 -0.000 0.000 1.898 28 A HA -0.141 4.117 4.320 -0.104 0.000 0.216 28 A C 1.720 179.202 177.584 -0.170 0.000 1.181 28 A CA 2.615 54.583 52.037 -0.114 0.000 0.620 28 A CB -0.393 18.489 19.000 -0.198 0.000 0.819 28 A HN 0.300 8.274 8.150 0.034 0.196 0.442 29 F N -3.067 116.870 119.950 -0.021 0.000 2.335 29 F HA -0.061 4.454 4.527 -0.019 0.000 0.296 29 F C 0.433 176.219 175.800 -0.023 0.000 1.091 29 F CA 1.693 59.679 58.000 -0.022 0.000 1.399 29 F CB 0.578 39.563 39.000 -0.026 0.000 1.067 29 F HN 0.117 8.548 8.300 0.220 0.000 0.520 30 G N -1.781 107.104 108.800 0.143 0.000 2.970 30 G HA2 -0.322 3.663 3.960 0.041 0.000 0.249 30 G HA3 -0.322 3.674 3.960 0.060 0.000 0.249 30 G C -0.977 173.952 174.900 0.048 0.000 1.113 30 G CA -0.191 44.951 45.100 0.069 0.000 1.119 30 G HN -0.807 7.570 8.290 0.146 0.000 0.552 31 L N -2.258 118.981 121.223 0.027 0.000 3.168 31 L HA 0.273 4.593 4.340 -0.033 0.000 0.277 31 L C 0.246 177.070 176.870 -0.077 0.000 1.245 31 L CA -0.959 53.865 54.840 -0.027 0.000 1.035 31 L CB -0.039 42.001 42.059 -0.031 0.000 1.399 31 L HN 0.331 8.584 8.230 0.039 0.000 0.580 32 Q N 1.040 120.809 119.800 -0.052 0.000 2.488 32 Q HA -0.286 3.995 4.340 -0.099 0.000 0.211 32 Q C 0.387 176.322 176.000 -0.109 0.000 0.967 32 Q CA 2.723 58.483 55.803 -0.072 0.000 0.926 32 Q CB -0.117 28.612 28.738 -0.016 0.000 0.992 32 Q HN 0.144 8.340 8.270 -0.020 0.062 0.506 33 D N -2.749 117.593 120.400 -0.097 0.000 2.234 33 D HA -0.113 4.540 4.640 0.022 0.000 0.205 33 D C 0.500 176.659 176.300 -0.236 0.000 0.962 33 D CA 2.342 56.303 54.000 -0.065 0.000 0.855 33 D CB 0.013 40.807 40.800 -0.011 0.000 0.951 33 D HN 0.088 8.346 8.370 -0.075 0.067 0.500 34 K N -1.229 118.956 120.400 -0.358 0.000 2.121 34 K HA -0.017 4.049 4.320 -0.424 0.000 0.203 34 K C 0.227 176.213 176.600 -1.024 0.000 1.041 34 K CA 1.221 57.199 56.287 -0.514 0.000 0.969 34 K CB 1.398 33.738 32.500 -0.268 0.000 0.799 34 K HN -0.778 7.320 8.250 -0.253 0.000 0.456 35 I N -0.248 119.912 120.570 -0.683 0.000 2.471 35 I HA -0.293 3.535 4.170 -0.570 0.000 0.286 35 I C -0.520 175.197 176.117 -0.666 0.000 1.079 35 I CA 1.156 62.104 61.300 -0.587 0.000 1.398 35 I CB -0.193 37.661 38.000 -0.244 0.000 1.403 35 I HN -0.747 7.202 8.210 -0.436 0.000 0.530 36 F N 5.817 125.708 119.950 -0.099 0.000 2.532 36 F HA 0.222 4.717 4.527 -0.053 0.000 0.278 36 F C 0.271 176.019 175.800 -0.087 0.000 0.975 36 F CA 0.565 58.510 58.000 -0.093 0.000 1.292 36 F CB 1.619 40.545 39.000 -0.123 0.000 1.112 36 F HN -0.237 7.843 8.300 -0.367 0.000 0.703 37 Q N -1.567 118.236 119.800 0.006 0.000 2.297 37 Q HA 0.259 4.666 4.340 0.112 0.000 0.268 37 Q C -1.345 174.691 176.000 0.060 0.000 1.045 37 Q CA -1.168 54.642 55.803 0.012 0.000 0.861 37 Q CB 3.059 31.752 28.738 -0.075 0.000 1.344 37 Q HN -0.628 7.590 8.270 -0.086 0.000 0.452 38 V N 0.600 120.650 119.914 0.226 0.000 2.811 38 V HA 0.138 4.575 4.120 0.298 -0.138 0.266 38 V C -1.637 174.628 176.094 0.284 0.000 0.872 38 V CA -0.631 61.819 62.300 0.250 0.000 0.992 38 V CB 0.155 32.061 31.823 0.137 0.000 1.016 38 V HN 0.211 8.554 8.190 0.255 0.000 0.496 39 L N 3.829 125.314 121.223 0.436 0.000 2.399 39 L HA 0.219 4.682 4.340 0.206 0.000 0.266 39 L C -1.209 175.744 176.870 0.139 0.000 1.114 39 L CA -1.319 53.687 54.840 0.276 0.000 0.804 39 L CB 1.635 43.847 42.059 0.255 0.000 1.146 39 L HN -0.439 8.238 8.230 0.744 0.000 0.451 40 I N -4.137 116.461 120.570 0.047 0.000 2.377 40 I HA 0.580 4.648 4.170 -0.170 0.000 0.293 40 I C -1.736 174.319 176.117 -0.103 0.000 0.987 40 I CA -3.820 57.436 61.300 -0.074 0.000 1.185 40 I CB 0.746 38.734 38.000 -0.019 0.000 1.341 40 I HN -0.138 8.118 8.210 0.077 0.000 0.455 41 P HA 0.083 4.600 4.420 0.161 0.000 0.245 41 P C -1.294 176.083 177.300 0.128 0.000 1.670 41 P CA -0.177 62.893 63.100 -0.051 0.000 1.146 41 P CB -1.695 29.889 31.700 -0.194 0.000 1.954 42 T N -1.342 113.276 114.554 0.106 0.000 3.032 42 T HA 0.330 4.955 4.350 0.081 -0.226 0.312 42 T C -1.615 173.130 174.700 0.075 0.000 1.078 42 T CA -1.740 60.407 62.100 0.078 0.000 1.028 42 T CB 2.885 71.779 68.868 0.043 0.000 1.091 42 T HN 0.136 8.397 8.240 0.101 0.039 0.457 43 E N 5.144 125.380 120.200 0.060 0.000 2.354 43 E HA 0.199 4.782 4.350 0.061 -0.197 0.269 43 E C -0.771 175.850 176.600 0.035 0.000 1.036 43 E CA -1.049 55.380 56.400 0.048 0.000 0.876 43 E CB 1.648 31.367 29.700 0.033 0.000 1.009 43 E HN 0.843 9.142 8.360 0.049 0.090 0.416 44 E N 4.685 124.905 120.200 0.034 0.000 2.242 44 E HA 0.288 4.653 4.350 0.026 0.000 0.275 44 E C -0.511 176.102 176.600 0.021 0.000 1.002 44 E CA -0.481 55.935 56.400 0.027 0.000 0.841 44 E CB 1.949 31.667 29.700 0.030 0.000 1.109 44 E HN -0.173 8.210 8.360 0.038 0.000 0.394 45 V N -1.041 118.883 119.914 0.017 0.000 2.610 45 V HA 0.480 4.608 4.120 0.013 0.000 0.298 45 V C -1.776 174.325 176.094 0.012 0.000 1.067 45 V CA -1.151 61.157 62.300 0.013 0.000 0.894 45 V CB 1.831 33.660 31.823 0.010 0.000 1.015 45 V HN 0.419 8.619 8.190 0.017 0.000 0.432 46 V N 2.538 122.459 119.914 0.012 0.000 2.481 46 V HA 0.238 4.365 4.120 0.011 0.000 0.286 46 V C -0.779 175.320 176.094 0.008 0.000 1.042 46 V CA -1.138 61.168 62.300 0.011 0.000 0.928 46 V CB 0.638 32.467 31.823 0.011 0.000 0.986 46 V HN 0.014 8.211 8.190 0.012 0.000 0.462 47 E N 6.104 126.308 120.200 0.008 0.000 2.274 47 E HA 0.297 4.650 4.350 0.006 0.000 0.269 47 E C -2.134 174.469 176.600 0.006 0.000 0.891 47 E CA -0.355 56.048 56.400 0.006 0.000 0.784 47 E CB 2.933 32.636 29.700 0.005 0.000 1.225 47 E HN 0.140 8.505 8.360 0.008 0.000 0.412 48 L N 3.454 124.681 121.223 0.005 0.000 2.354 48 L HA 0.374 4.717 4.340 0.005 0.000 0.269 48 L C -0.468 176.405 176.870 0.004 0.000 1.005 48 L CA 0.285 55.128 54.840 0.005 0.000 0.819 48 L CB 2.483 44.546 42.059 0.006 0.000 1.311 48 L HN 0.420 8.653 8.230 0.005 0.000 0.423 49 R N 1.942 122.444 120.500 0.004 0.000 2.302 49 R HA 0.231 4.573 4.340 0.003 0.000 0.187 49 R C -0.237 176.065 176.300 0.003 0.000 0.904 49 R CA 0.291 56.393 56.100 0.003 0.000 1.105 49 R CB 1.430 31.732 30.300 0.003 0.000 1.239 49 R HN 0.789 9.062 8.270 0.004 0.000 0.620 50 E N -1.744 118.458 120.200 0.004 0.000 2.404 50 E HA 0.214 4.566 4.350 0.003 0.000 0.264 50 E C -1.066 175.536 176.600 0.004 0.000 0.946 50 E CA -0.903 55.499 56.400 0.004 0.000 0.806 50 E CB 3.315 33.017 29.700 0.003 0.000 1.334 50 E HN -0.208 8.154 8.360 0.004 0.000 0.429 51 G N -1.980 106.823 108.800 0.004 0.000 2.338 51 G HA2 -0.016 3.946 3.960 0.004 0.000 0.298 51 G HA3 -0.016 3.946 3.960 0.004 0.000 0.298 51 G C -0.680 174.222 174.900 0.004 0.000 1.140 51 G CA 0.074 45.176 45.100 0.004 0.000 0.860 51 G HN 0.203 8.495 8.290 0.003 0.000 0.470 52 G N 2.911 111.714 108.800 0.005 0.000 2.493 52 G HA2 -0.277 3.686 3.960 0.005 0.000 0.206 52 G HA3 -0.277 3.686 3.960 0.004 0.000 0.206 52 G C -0.714 174.189 174.900 0.005 0.000 1.109 52 G CA -0.291 44.812 45.100 0.005 0.000 0.689 52 G HN 0.230 8.523 8.290 0.005 0.000 0.516 53 K N 3.807 124.209 120.400 0.005 0.000 2.274 53 K HA 0.272 4.595 4.320 0.005 0.000 0.262 53 K C -1.778 174.825 176.600 0.005 0.000 0.961 53 K CA -0.630 55.660 56.287 0.005 0.000 0.833 53 K CB 0.970 33.473 32.500 0.004 0.000 1.102 53 K HN -0.112 8.074 8.250 0.005 0.066 0.436 54 K N 2.762 123.166 120.400 0.006 0.000 2.468 54 K HA 0.282 4.606 4.320 0.006 0.000 0.252 54 K C -1.101 175.504 176.600 0.007 0.000 0.932 54 K CA -0.769 55.522 56.287 0.007 0.000 0.794 54 K CB 2.058 34.563 32.500 0.008 0.000 1.241 54 K HN 0.298 8.552 8.250 0.006 0.000 0.428 55 E N 4.631 124.835 120.200 0.007 0.000 2.216 55 E HA 0.279 4.634 4.350 0.008 0.000 0.260 55 E C -1.502 175.103 176.600 0.008 0.000 0.880 55 E CA -0.391 56.014 56.400 0.007 0.000 0.765 55 E CB 1.875 31.578 29.700 0.006 0.000 1.174 55 E HN 0.199 8.563 8.360 0.007 0.000 0.417 56 V N 3.184 123.103 119.914 0.010 0.000 2.513 56 V HA 0.475 4.601 4.120 0.011 0.000 0.299 56 V C -0.853 175.248 176.094 0.012 0.000 1.035 56 V CA -2.613 59.694 62.300 0.011 0.000 0.889 56 V CB 0.697 32.529 31.823 0.013 0.000 0.988 56 V HN 0.199 8.396 8.190 0.010 0.000 0.440 57 V N 0.962 120.883 119.914 0.012 0.000 3.145 57 V HA 0.641 4.769 4.120 0.012 0.000 0.311 57 V C -1.987 174.115 176.094 0.014 0.000 1.238 57 V CA -2.153 60.154 62.300 0.012 0.000 1.066 57 V CB 3.604 35.432 31.823 0.009 0.000 1.144 57 V HN 0.154 8.350 8.190 0.011 0.000 0.465 58 R N -1.926 118.583 120.500 0.014 0.000 2.561 58 R HA 0.682 5.138 4.340 0.017 -0.106 0.266 58 R C -1.348 174.961 176.300 0.015 0.000 1.091 58 R CA -1.382 54.728 56.100 0.017 0.000 0.927 58 R CB 2.566 32.880 30.300 0.023 0.000 1.240 58 R HN -0.063 8.214 8.270 0.012 0.000 0.449 59 K N 2.321 122.729 120.400 0.013 0.000 2.211 59 K HA 0.339 4.662 4.320 0.005 0.000 0.275 59 K C -0.753 175.855 176.600 0.013 0.000 1.024 59 K CA -1.068 55.223 56.287 0.007 0.000 0.887 59 K CB 1.225 33.723 32.500 -0.003 0.000 1.084 59 K HN 0.564 8.823 8.250 0.015 0.000 0.463 60 K N 5.529 125.937 120.400 0.012 0.000 2.338 60 K HA -0.016 4.471 4.320 0.046 -0.140 0.290 60 K C -0.552 176.049 176.600 0.001 0.000 1.069 60 K CA 0.373 56.675 56.287 0.026 0.000 0.941 60 K CB -0.989 31.528 32.500 0.028 0.000 1.023 60 K HN 0.432 8.687 8.250 0.008 0.000 0.477 61 L N 4.053 125.277 121.223 0.002 0.000 2.044 61 L HA -0.036 4.185 4.340 -0.200 0.000 0.205 61 L C 0.631 177.294 176.870 -0.345 0.000 1.075 61 L CA 2.133 56.854 54.840 -0.198 0.000 0.747 61 L CB 0.322 42.233 42.059 -0.246 0.000 0.903 61 L HN -0.053 8.223 8.230 0.077 0.000 0.435 62 F N -3.002 116.965 119.950 0.028 0.000 2.293 62 F HA 0.385 4.958 4.527 0.075 0.000 0.370 62 F C -2.035 173.864 175.800 0.165 0.000 1.090 62 F CA -3.701 54.343 58.000 0.073 0.000 1.133 62 F CB -0.462 38.510 39.000 -0.046 0.000 1.360 62 F HN -0.672 7.854 8.300 0.377 0.000 0.489 63 P HA -0.014 4.461 4.420 0.091 0.000 0.268 63 P C 0.322 177.672 177.300 0.083 0.000 1.204 63 P CA 0.205 63.390 63.100 0.141 0.000 0.768 63 P CB 0.361 32.113 31.700 0.086 0.000 0.842 64 G N 1.483 110.273 108.800 -0.016 0.000 2.225 64 G HA2 -0.410 3.497 3.960 -0.088 0.000 0.267 64 G HA3 -0.410 3.446 3.960 -0.173 0.000 0.267 64 G C -1.279 173.424 174.900 -0.328 0.000 1.024 64 G CA 0.721 45.736 45.100 -0.143 0.000 0.784 64 G HN 0.587 8.881 8.290 0.008 0.000 0.507 65 Y N -1.986 118.229 120.300 -0.143 0.000 2.468 65 Y HA 0.549 5.142 4.550 -0.209 -0.169 0.342 65 Y C -0.346 175.362 175.900 -0.321 0.000 1.021 65 Y CA -0.847 57.120 58.100 -0.223 0.000 1.079 65 Y CB 3.419 41.770 38.460 -0.182 0.000 1.226 65 Y HN -0.884 7.399 8.280 0.059 0.033 0.460 66 L N 1.394 122.568 121.223 -0.082 0.000 2.491 66 L HA 0.229 4.387 4.340 -0.302 0.000 0.267 66 L C -1.638 175.281 176.870 0.082 0.000 0.971 66 L CA -0.163 54.604 54.840 -0.122 0.000 0.857 66 L CB 3.297 45.365 42.059 0.017 0.000 1.226 66 L HN 0.075 8.367 8.230 0.104 0.000 0.408 67 F N 3.865 123.928 119.950 0.189 0.000 2.424 67 F HA 0.141 4.843 4.527 0.291 0.000 0.356 67 F C -1.040 175.052 175.800 0.486 0.000 1.110 67 F CA -2.440 55.735 58.000 0.292 0.000 1.161 67 F CB 0.147 39.216 39.000 0.114 0.000 1.115 67 F HN -0.210 7.816 8.300 -0.455 0.000 0.507 68 I N 0.763 121.726 120.570 0.654 0.000 2.468 68 I HA 0.206 4.706 4.170 0.337 -0.128 0.285 68 I C -1.250 174.904 176.117 0.062 0.000 1.039 68 I CA -1.073 60.437 61.300 0.350 0.000 1.074 68 I CB 2.906 41.045 38.000 0.232 0.000 1.228 68 I HN 0.167 8.762 8.210 0.643 0.000 0.436 69 Q N 9.058 128.484 119.800 -0.623 0.000 3.004 69 Q HA 0.035 3.981 4.340 -0.978 -0.193 0.256 69 Q C -0.416 175.411 176.000 -0.288 0.000 1.387 69 Q CA -0.802 54.386 55.803 -1.026 0.000 0.962 69 Q CB -0.827 26.777 28.738 -1.891 0.000 1.676 69 Q HN 0.073 7.842 8.270 -0.651 0.110 0.568 70 M N -0.858 118.689 119.600 -0.088 0.000 2.310 70 M HA 0.268 4.686 4.480 -0.319 -0.130 0.241 70 M C -1.751 174.566 176.300 0.028 0.000 1.162 70 M CA -0.250 54.983 55.300 -0.113 0.000 0.958 70 M CB 2.279 34.814 32.600 -0.107 0.000 1.348 70 M HN -0.273 7.985 8.290 0.027 0.049 0.541 71 D N -1.218 119.144 120.400 -0.063 0.000 2.443 71 D HA 0.204 4.939 4.640 0.158 0.000 0.281 71 D C -0.712 175.566 176.300 -0.036 0.000 1.210 71 D CA -0.544 53.495 54.000 0.065 0.000 0.875 71 D CB -0.323 40.583 40.800 0.176 0.000 1.125 71 D HN 0.252 8.497 8.370 -0.208 0.000 0.503 72 L N -0.450 120.725 121.223 -0.081 0.000 2.612 72 L HA 0.143 4.448 4.340 -0.201 -0.086 0.230 72 L C 1.456 178.293 176.870 -0.056 0.000 1.140 72 L CA -0.189 54.528 54.840 -0.206 0.000 0.896 72 L CB -0.065 41.609 42.059 -0.641 0.000 1.065 72 L HN -0.190 8.064 8.230 0.040 0.000 0.447 73 G N -0.606 108.213 108.800 0.032 0.000 3.197 73 G HA2 -0.113 3.868 3.960 0.035 0.000 0.257 73 G HA3 -0.113 3.878 3.960 0.052 0.000 0.257 73 G C -0.661 174.244 174.900 0.007 0.000 0.835 73 G CA -0.076 45.044 45.100 0.034 0.000 2.001 73 G HN -0.310 7.930 8.290 0.062 0.088 0.625 74 D N 2.382 122.772 120.400 -0.017 0.000 2.165 74 D HA -0.009 4.626 4.640 -0.009 0.000 0.213 74 D C 0.375 176.668 176.300 -0.013 0.000 0.983 74 D CA 2.229 56.218 54.000 -0.018 0.000 0.881 74 D CB 0.715 41.496 40.800 -0.033 0.000 1.028 74 D HN 0.000 8.275 8.370 -0.035 0.074 0.457 75 E N -2.768 117.420 120.200 -0.020 0.000 3.323 75 E HA 0.069 4.413 4.350 -0.010 0.000 0.269 75 E C 0.448 177.037 176.600 -0.020 0.000 1.177 75 E CA 0.380 56.771 56.400 -0.015 0.000 1.790 75 E CB 0.413 30.105 29.700 -0.014 0.000 2.303 75 E HN 0.027 8.370 8.360 -0.029 0.000 0.920 76 E N 0.019 120.205 120.200 -0.024 0.000 2.048 76 E HA 0.051 4.387 4.350 -0.023 0.000 0.193 76 E C 0.334 176.909 176.600 -0.042 0.000 0.956 76 E CA 0.396 56.780 56.400 -0.027 0.000 0.846 76 E CB 0.705 30.392 29.700 -0.022 0.000 0.827 76 E HN -0.076 8.270 8.360 -0.024 0.000 0.466 77 E N -0.913 119.257 120.200 -0.049 0.000 2.222 77 E HA 0.334 4.629 4.350 -0.092 0.000 0.267 77 E C -1.897 174.646 176.600 -0.094 0.000 0.963 77 E CA -2.420 53.936 56.400 -0.073 0.000 0.837 77 E CB 0.275 29.944 29.700 -0.051 0.000 1.183 77 E HN -0.176 8.161 8.360 -0.039 0.000 0.403 78 P HA -0.052 4.403 4.420 -0.191 -0.149 0.272 78 P C -0.893 176.351 177.300 -0.092 0.000 1.248 78 P CA -0.131 62.857 63.100 -0.186 0.000 0.799 78 P CB 0.705 32.195 31.700 -0.351 0.000 0.997 79 N N -1.262 117.386 118.700 -0.087 0.000 2.431 79 N HA -0.076 4.637 4.740 -0.045 0.000 0.289 79 N C 1.292 176.786 175.510 -0.025 0.000 1.277 79 N CA -0.946 52.072 53.050 -0.053 0.000 0.972 79 N CB 1.057 39.506 38.487 -0.064 0.000 1.143 79 N HN 0.069 8.372 8.380 -0.129 0.000 0.578 80 E N -0.880 119.294 120.200 -0.043 0.000 2.267 80 E HA -0.339 3.977 4.350 -0.056 0.000 0.197 80 E C 0.864 177.421 176.600 -0.073 0.000 0.998 80 E CA 2.491 58.851 56.400 -0.066 0.000 0.830 80 E CB -1.056 28.587 29.700 -0.095 0.000 0.751 80 E HN 0.398 8.730 8.360 -0.047 0.000 0.491 81 A N 0.389 123.179 122.820 -0.050 0.000 1.917 81 A HA -0.302 3.972 4.320 -0.077 0.000 0.219 81 A C 1.571 179.176 177.584 0.035 0.000 1.182 81 A CA 2.994 55.008 52.037 -0.039 0.000 0.633 81 A CB -1.200 17.767 19.000 -0.055 0.000 0.819 81 A HN 0.607 9.099 8.150 -0.054 -0.375 0.448 82 W N -2.211 118.984 121.300 -0.175 0.000 2.363 82 W HA -0.426 4.144 4.660 -0.150 0.000 0.296 82 W C 1.382 177.821 176.519 -0.133 0.000 1.212 82 W CA 2.921 60.171 57.345 -0.157 0.000 1.260 82 W CB 0.225 29.585 29.460 -0.168 0.000 1.131 82 W HN -0.418 7.858 8.180 0.174 0.008 0.530 83 E N -1.703 118.449 120.200 -0.080 0.000 2.077 83 E HA -0.394 3.822 4.350 -0.223 0.000 0.193 83 E C 2.218 178.665 176.600 -0.255 0.000 0.989 83 E CA 3.309 59.596 56.400 -0.189 0.000 0.800 83 E CB -0.316 29.300 29.700 -0.140 0.000 0.746 83 E HN -0.790 7.487 8.360 0.017 0.093 0.452 84 V N -0.304 119.460 119.914 -0.250 0.000 2.255 84 V HA -0.442 3.494 4.120 -0.308 0.000 0.247 84 V C 2.204 178.167 176.094 -0.218 0.000 1.051 84 V CA 4.156 66.298 62.300 -0.263 0.000 1.018 84 V CB -0.542 31.132 31.823 -0.248 0.000 0.641 84 V HN -0.202 7.862 8.190 -0.210 0.000 0.445 85 V N -0.231 119.539 119.914 -0.241 0.000 2.343 85 V HA -0.373 3.645 4.120 -0.169 0.000 0.247 85 V C 2.576 178.456 176.094 -0.357 0.000 1.051 85 V CA 3.081 65.220 62.300 -0.268 0.000 1.036 85 V CB -0.666 30.978 31.823 -0.299 0.000 0.654 85 V HN -0.638 7.420 8.190 -0.221 0.000 0.451 86 R N -4.119 116.072 120.500 -0.515 0.000 2.237 86 R HA -0.229 3.838 4.340 -0.454 0.000 0.219 86 R C 1.275 177.423 176.300 -0.253 0.000 1.080 86 R CA 1.400 57.224 56.100 -0.460 0.000 0.995 86 R CB -0.523 29.437 30.300 -0.567 0.000 0.875 86 R HN 0.103 8.017 8.270 -0.592 0.000 0.462 87 G N -3.985 104.687 108.800 -0.213 0.000 2.850 87 G HA2 0.217 4.107 3.960 -0.117 0.000 0.211 87 G HA3 0.217 4.096 3.960 -0.135 0.000 0.211 87 G C -0.569 174.274 174.900 -0.096 0.000 1.124 87 G CA -0.432 44.586 45.100 -0.137 0.000 0.769 87 G HN -0.674 7.288 8.290 -0.244 0.181 0.535 88 T N 1.914 116.406 114.554 -0.103 0.000 2.940 88 T HA 0.037 4.368 4.350 -0.032 0.000 0.309 88 T C -0.674 173.998 174.700 -0.047 0.000 1.056 88 T CA -1.988 60.077 62.100 -0.058 0.000 1.137 88 T CB 0.277 69.111 68.868 -0.056 0.000 0.976 88 T HN -0.481 7.557 8.240 -0.144 0.116 0.547 89 P HA -0.162 4.245 4.420 -0.022 0.000 0.220 89 P C -0.167 177.120 177.300 -0.022 0.000 1.144 89 P CA 1.241 64.329 63.100 -0.020 0.000 0.800 89 P CB -0.145 31.549 31.700 -0.009 0.000 0.772 90 G N -2.993 105.792 108.800 -0.024 0.000 3.562 90 G HA2 0.015 3.965 3.960 -0.017 0.000 0.279 90 G HA3 0.015 3.965 3.960 -0.017 0.000 0.279 90 G C -1.348 173.533 174.900 -0.031 0.000 1.314 90 G CA -0.817 44.269 45.100 -0.022 0.000 1.189 90 G HN 0.079 8.299 8.290 -0.025 0.055 0.562 91 I N -1.171 119.375 120.570 -0.041 0.000 2.619 91 I HA 0.203 4.353 4.170 -0.034 0.000 0.292 91 I C -1.779 174.319 176.117 -0.032 0.000 1.100 91 I CA -0.964 60.307 61.300 -0.049 0.000 1.043 91 I CB 3.055 40.993 38.000 -0.103 0.000 1.239 91 I HN -0.829 7.258 8.210 -0.039 0.099 0.420 92 T N 5.275 119.823 114.554 -0.010 0.000 3.056 92 T HA 0.231 4.575 4.350 -0.010 0.000 0.243 92 T C 0.337 175.050 174.700 0.021 0.000 0.995 92 T CA -0.338 61.760 62.100 -0.003 0.000 1.091 92 T CB 1.652 70.516 68.868 -0.006 0.000 0.990 92 T HN 0.514 8.754 8.240 0.001 0.000 0.464 93 G N 1.258 110.095 108.800 0.060 0.000 2.623 93 G HA2 -0.030 4.077 3.960 0.245 0.000 0.085 93 G HA3 -0.030 3.989 3.960 0.099 0.000 0.085 93 G C -2.456 172.649 174.900 0.342 0.000 1.116 93 G CA 0.172 45.385 45.100 0.188 0.000 1.200 93 G HN -0.478 7.845 8.290 0.054 0.000 0.556 94 F N -2.008 117.926 119.950 -0.026 0.000 2.789 94 F HA 0.380 4.917 4.527 0.017 0.000 0.319 94 F C -0.217 175.462 175.800 -0.201 0.000 1.168 94 F CA -1.494 56.492 58.000 -0.024 0.000 0.934 94 F CB 1.270 40.330 39.000 0.101 0.000 1.375 94 F HN -0.550 7.606 8.300 -0.239 0.000 0.480 95 V N -2.563 117.234 119.914 -0.196 0.000 2.332 95 V HA -0.242 3.440 4.120 -0.729 0.000 0.248 95 V C 1.171 177.072 176.094 -0.323 0.000 1.055 95 V CA 1.177 63.255 62.300 -0.371 0.000 1.038 95 V CB 0.002 31.793 31.823 -0.054 0.000 0.651 95 V HN 0.524 8.797 8.190 0.139 0.000 0.450 96 G N -1.372 107.248 108.800 -0.301 0.000 2.248 96 G HA2 -0.438 3.278 3.960 -0.407 0.000 0.252 96 G HA3 -0.438 3.232 3.960 -0.484 0.000 0.252 96 G C -0.915 173.976 174.900 -0.016 0.000 1.085 96 G CA 0.049 44.943 45.100 -0.344 0.000 0.845 96 G HN -0.022 8.307 8.290 0.081 0.009 0.494 97 A N -1.184 121.708 122.820 0.121 0.000 2.164 97 A HA 0.114 4.470 4.320 0.061 0.000 0.218 97 A C 0.142 177.801 177.584 0.125 0.000 2.050 97 A CA 0.936 53.033 52.037 0.100 0.000 0.910 97 A CB 0.708 19.765 19.000 0.096 0.000 1.391 97 A HN -0.093 8.190 8.150 0.222 0.000 0.614 98 G N -1.078 107.806 108.800 0.139 0.000 2.894 98 G HA2 0.027 4.044 3.960 0.096 0.000 0.202 98 G HA3 0.027 4.035 3.960 0.081 0.000 0.202 98 G C 0.047 175.014 174.900 0.112 0.000 1.130 98 G CA 0.340 45.505 45.100 0.107 0.000 0.820 98 G HN -0.011 8.371 8.290 0.153 0.000 0.647 99 M N -0.263 119.402 119.600 0.110 0.000 2.840 99 M HA 0.187 4.674 4.480 0.012 0.000 0.283 99 M C -0.202 176.123 176.300 0.041 0.000 1.136 99 M CA -1.036 54.291 55.300 0.045 0.000 0.857 99 M CB 1.638 34.242 32.600 0.007 0.000 1.644 99 M HN -0.699 7.665 8.290 0.123 0.000 0.520 100 R N -0.442 119.995 120.500 -0.105 0.000 2.066 100 R HA 0.092 3.944 4.340 -0.814 0.000 0.224 100 R C -1.674 174.785 176.300 0.264 0.000 1.122 100 R CA 1.577 57.562 56.100 -0.192 0.000 0.974 100 R CB -2.607 27.688 30.300 -0.009 0.000 0.871 100 R HN 0.411 8.616 8.270 -0.109 0.000 0.435 101 P HA 0.014 4.749 4.420 0.525 0.000 0.312 101 P C -1.253 176.195 177.300 0.246 0.000 1.308 101 P CA -0.586 62.638 63.100 0.207 0.000 0.743 101 P CB 1.198 32.793 31.700 -0.175 0.000 1.364 102 V N -3.163 116.906 119.914 0.258 0.000 2.811 102 V HA 0.288 4.494 4.120 0.143 0.000 0.266 102 V C -1.993 174.147 176.094 0.077 0.000 0.872 102 V CA -2.397 60.023 62.300 0.200 0.000 0.992 102 V CB 1.507 33.533 31.823 0.339 0.000 1.016 102 V HN -0.407 7.971 8.190 0.312 0.000 0.496 103 P HA 0.003 4.389 4.420 -0.367 -0.187 0.264 103 P C -0.472 176.741 177.300 -0.145 0.000 1.193 103 P CA 0.045 62.965 63.100 -0.300 0.000 0.763 103 P CB 0.294 31.690 31.700 -0.507 0.000 0.810 104 L N 4.193 125.340 121.223 -0.126 0.000 2.439 104 L HA 0.289 4.546 4.340 -0.138 0.000 0.259 104 L C -0.054 176.746 176.870 -0.117 0.000 1.129 104 L CA -0.304 54.445 54.840 -0.151 0.000 0.803 104 L CB 0.709 42.595 42.059 -0.288 0.000 1.161 104 L HN -0.134 8.037 8.230 -0.099 0.000 0.462 105 S N -0.113 115.517 115.700 -0.117 0.000 2.610 105 S HA 0.332 4.763 4.470 -0.064 0.000 0.273 105 S C -0.403 174.146 174.600 -0.085 0.000 1.274 105 S CA -1.879 56.273 58.200 -0.080 0.000 1.023 105 S CB 0.528 63.692 63.200 -0.060 0.000 0.962 105 S HN -0.008 8.220 8.310 -0.136 0.000 0.523 106 P HA -0.250 4.150 4.420 -0.033 0.000 0.215 106 P C 1.130 178.376 177.300 -0.090 0.000 1.157 106 P CA 2.912 65.981 63.100 -0.051 0.000 0.874 106 P CB 0.085 31.767 31.700 -0.029 0.000 0.790 107 D N -4.789 115.568 120.400 -0.071 0.000 2.178 107 D HA -0.247 4.325 4.640 -0.114 0.000 0.201 107 D C 2.389 178.657 176.300 -0.053 0.000 0.980 107 D CA 3.470 57.428 54.000 -0.071 0.000 0.842 107 D CB -0.359 40.431 40.800 -0.018 0.000 0.948 107 D HN 0.480 8.819 8.370 -0.053 0.000 0.472 108 E N -0.607 119.555 120.200 -0.064 0.000 2.122 108 E HA -0.139 4.255 4.350 0.072 0.000 0.190 108 E C 2.448 178.913 176.600 -0.226 0.000 0.977 108 E CA 2.486 58.839 56.400 -0.078 0.000 0.820 108 E CB -0.025 29.590 29.700 -0.140 0.000 0.770 108 E HN -0.742 7.439 8.360 -0.080 0.131 0.462 109 V N 1.377 121.108 119.914 -0.305 0.000 2.287 109 V HA -0.551 3.145 4.120 -0.707 0.000 0.248 109 V C 1.794 177.640 176.094 -0.415 0.000 1.053 109 V CA 5.034 67.036 62.300 -0.496 0.000 1.027 109 V CB -0.368 31.187 31.823 -0.446 0.000 0.646 109 V HN 0.603 8.466 8.190 -0.228 0.190 0.447 110 R N -1.733 118.598 120.500 -0.283 0.000 2.152 110 R HA -0.355 3.852 4.340 -0.222 0.000 0.232 110 R C 2.523 178.679 176.300 -0.239 0.000 1.117 110 R CA 3.678 59.624 56.100 -0.256 0.000 0.981 110 R CB -0.086 30.056 30.300 -0.263 0.000 0.870 110 R HN -0.399 7.725 8.270 -0.244 0.000 0.451 111 H N -1.193 117.785 119.070 -0.154 0.000 2.415 111 H HA -0.136 4.381 4.556 -0.065 0.000 0.297 111 H C 2.330 177.604 175.328 -0.091 0.000 1.048 111 H CA 3.058 59.047 56.048 -0.097 0.000 1.365 111 H CB 0.566 30.287 29.762 -0.069 0.000 1.421 111 H HN -0.772 7.267 8.280 -0.159 0.146 0.533 112 I N -2.578 117.941 120.570 -0.086 0.000 2.876 112 I HA -0.195 4.037 4.170 0.102 0.000 0.264 112 I C 0.875 176.925 176.117 -0.112 0.000 1.204 112 I CA 2.896 64.124 61.300 -0.121 0.000 1.485 112 I CB -0.020 37.626 38.000 -0.591 0.000 1.103 112 I HN 0.042 8.051 8.210 -0.196 0.084 0.446 113 L N -0.153 120.937 121.223 -0.222 0.000 2.249 113 L HA -0.213 4.020 4.340 -0.178 0.000 0.207 113 L C 1.429 178.260 176.870 -0.065 0.000 1.090 113 L CA 2.597 57.321 54.840 -0.193 0.000 0.802 113 L CB -0.142 41.744 42.059 -0.289 0.000 0.947 113 L HN 0.287 8.324 8.230 -0.261 0.036 0.453 114 E N -0.236 119.936 120.200 -0.047 0.000 2.150 114 E HA -0.278 4.065 4.350 -0.011 0.000 0.193 114 E C 1.722 178.339 176.600 0.028 0.000 0.985 114 E CA 2.881 59.278 56.400 -0.006 0.000 0.814 114 E CB -0.540 29.158 29.700 -0.003 0.000 0.752 114 E HN -0.426 7.892 8.360 -0.070 0.000 0.466 115 V N -1.290 118.655 119.914 0.052 0.000 2.535 115 V HA -0.239 3.916 4.120 0.058 0.000 0.246 115 V C 1.782 177.919 176.094 0.071 0.000 1.045 115 V CA 3.472 65.815 62.300 0.072 0.000 1.058 115 V CB 0.209 32.099 31.823 0.111 0.000 0.689 115 V HN -0.769 7.434 8.190 0.052 0.019 0.461 116 S N 0.487 116.231 115.700 0.074 0.000 2.344 116 S HA -0.212 4.497 4.470 0.086 -0.187 0.217 116 S C 1.001 175.636 174.600 0.057 0.000 1.033 116 S CA 2.911 61.155 58.200 0.074 0.000 1.017 116 S CB 0.584 63.830 63.200 0.076 0.000 0.941 116 S HN -0.669 7.602 8.310 0.065 0.078 0.430 117 G N -2.581 106.247 108.800 0.047 0.000 3.198 117 G HA2 -0.130 4.003 3.960 0.038 0.000 0.228 117 G HA3 -0.130 3.860 3.960 0.049 0.000 0.228 117 G C -1.247 173.681 174.900 0.047 0.000 1.499 117 G CA 0.021 45.148 45.100 0.045 0.000 1.104 117 G HN -0.473 7.840 8.290 0.037 0.000 0.563 118 L N -1.691 119.555 121.223 0.038 0.000 2.614 118 L HA 0.319 4.693 4.340 0.058 0.000 0.185 118 L C 0.757 177.643 176.870 0.027 0.000 1.098 118 L CA 0.405 55.271 54.840 0.044 0.000 0.852 118 L CB 0.978 43.069 42.059 0.054 0.000 1.213 118 L HN -0.225 8.020 8.230 0.025 0.000 0.491 119 L N -2.625 118.602 121.223 0.008 0.000 2.179 119 L HA -0.142 4.200 4.340 0.003 0.000 0.208 119 L C 0.446 177.319 176.870 0.005 0.000 1.096 119 L CA 1.085 55.925 54.840 -0.001 0.000 0.779 119 L CB 1.154 43.198 42.059 -0.024 0.000 0.922 119 L HN -0.537 7.692 8.230 -0.002 0.000 0.443 120 G N 0.000 108.807 108.800 0.011 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 120 G CA 0.000 45.109 45.100 0.014 0.000 0.502 120 G HN 0.000 8.297 8.290 0.012 0.000 0.925