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 2kdc_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANNTTGFTRI IKAAGYSWKG LRAAWINEAA FRQEGVAVLL AVVIACWLDV DATA SEQUENCE DAITRVLLIS SVMLVMIVEI LNSAIEAVVD RIGSEYHELS GRAKDMGSAA DATA SEQUENCE VLIAIIVAVI TWCILLWSHF G 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 1 A HA 0.000 4.305 4.320 -0.026 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 N N 1.337 120.013 118.700 -0.039 0.000 2.416 2 N HA -0.054 4.650 4.740 -0.061 0.000 0.271 2 N C -0.350 175.162 175.510 0.003 0.000 1.245 2 N CA -0.161 52.861 53.050 -0.048 0.000 0.940 2 N CB -0.079 38.350 38.487 -0.097 0.000 1.175 2 N HN 0.257 8.611 8.380 -0.043 0.000 0.483 3 N N 3.431 122.147 118.700 0.028 0.000 2.635 3 N HA -0.158 4.602 4.740 0.033 0.000 0.191 3 N C -1.385 174.171 175.510 0.078 0.000 1.155 3 N CA 0.844 53.923 53.050 0.048 0.000 0.927 3 N CB 0.263 38.781 38.487 0.051 0.000 0.976 3 N HN 0.294 8.687 8.380 0.022 0.000 0.448 4 T N -3.356 111.268 114.554 0.117 0.000 3.032 4 T HA -0.257 4.265 4.350 0.286 0.000 0.453 4 T C -0.636 174.164 174.700 0.167 0.000 0.774 4 T CA 0.630 62.837 62.100 0.179 0.000 2.352 4 T CB -0.286 68.645 68.868 0.105 0.000 1.663 4 T HN -0.262 7.926 8.240 0.091 0.106 0.599 5 T N -1.731 112.962 114.554 0.231 0.000 2.942 5 T HA -0.077 4.310 4.350 0.061 0.000 0.265 5 T C 0.511 175.198 174.700 -0.021 0.000 1.062 5 T CA 1.028 63.177 62.100 0.082 0.000 1.139 5 T CB 0.561 69.469 68.868 0.067 0.000 0.883 5 T HN -0.160 8.339 8.240 0.432 0.000 0.468 6 G N -0.839 107.924 108.800 -0.062 0.000 4.719 6 G HA2 -0.030 3.901 3.960 -0.049 0.000 0.220 6 G HA3 -0.030 3.816 3.960 -0.191 0.000 0.220 6 G C -0.249 174.545 174.900 -0.176 0.000 0.663 6 G CA -0.187 44.834 45.100 -0.132 0.000 0.969 6 G HN -0.383 7.942 8.290 0.059 0.000 0.716 7 F N 1.311 121.259 119.950 -0.003 0.000 2.293 7 F HA -0.234 4.291 4.527 -0.002 0.000 0.300 7 F C 0.996 176.796 175.800 -0.001 0.000 1.086 7 F CA 3.367 61.366 58.000 -0.001 0.000 1.375 7 F CB -0.576 38.425 39.000 0.001 0.000 1.045 7 F HN 0.032 8.462 8.300 0.217 0.000 0.516 8 T N 1.191 115.843 114.554 0.164 0.000 2.777 8 T HA -0.328 4.084 4.350 0.103 0.000 0.266 8 T C 2.021 176.748 174.700 0.046 0.000 1.040 8 T CA 4.495 66.652 62.100 0.094 0.000 1.141 8 T CB -0.480 68.432 68.868 0.073 0.000 0.868 8 T HN -0.015 8.304 8.240 0.173 0.025 0.444 9 R N 1.053 121.560 120.500 0.011 0.000 2.105 9 R HA -0.286 4.042 4.340 -0.021 0.000 0.239 9 R C 2.548 178.829 176.300 -0.032 0.000 1.135 9 R CA 3.125 59.210 56.100 -0.025 0.000 0.967 9 R CB -0.472 29.795 30.300 -0.055 0.000 0.861 9 R HN -0.606 7.582 8.270 0.007 0.086 0.442 10 I N -0.434 120.125 120.570 -0.019 0.000 2.179 10 I HA -0.491 3.661 4.170 -0.029 0.000 0.242 10 I C 1.968 178.101 176.117 0.026 0.000 1.088 10 I CA 3.687 64.984 61.300 -0.005 0.000 1.357 10 I CB -0.382 37.625 38.000 0.012 0.000 1.051 10 I HN -0.787 7.315 8.210 -0.019 0.096 0.409 11 I N -0.210 120.392 120.570 0.053 0.000 2.202 11 I HA -0.607 3.602 4.170 0.066 0.000 0.242 11 I C 2.125 178.269 176.117 0.045 0.000 1.091 11 I CA 4.122 65.458 61.300 0.059 0.000 1.368 11 I CB -0.350 37.691 38.000 0.069 0.000 1.058 11 I HN -0.578 7.673 8.210 0.068 0.000 0.410 12 K N -1.400 119.017 120.400 0.028 0.000 2.097 12 K HA -0.317 4.026 4.320 0.038 0.000 0.205 12 K C 2.383 178.961 176.600 -0.037 0.000 1.050 12 K CA 3.070 59.367 56.287 0.016 0.000 0.938 12 K CB -0.146 32.363 32.500 0.015 0.000 0.718 12 K HN 0.254 8.412 8.250 0.029 0.109 0.442 13 A N -1.440 121.329 122.820 -0.084 0.000 1.902 13 A HA -0.155 3.949 4.320 -0.359 0.000 0.217 13 A C 2.236 179.689 177.584 -0.218 0.000 1.181 13 A CA 2.691 54.590 52.037 -0.230 0.000 0.623 13 A CB -0.888 18.013 19.000 -0.165 0.000 0.818 13 A HN 0.390 8.299 8.150 -0.049 0.212 0.443 14 A N -2.461 120.384 122.820 0.041 0.000 2.167 14 A HA -0.018 4.544 4.320 0.404 0.000 0.214 14 A C 1.079 178.857 177.584 0.323 0.000 1.151 14 A CA 1.770 53.947 52.037 0.234 0.000 0.735 14 A CB -0.271 18.814 19.000 0.143 0.000 0.802 14 A HN -0.186 7.973 8.150 0.027 0.008 0.467 15 G N -3.758 105.169 108.800 0.210 0.000 2.744 15 G HA2 -0.063 4.013 3.960 0.194 0.000 0.211 15 G HA3 -0.063 3.977 3.960 0.135 0.000 0.211 15 G C 0.028 175.113 174.900 0.308 0.000 1.146 15 G CA -0.600 44.624 45.100 0.208 0.000 0.787 15 G HN -0.841 7.317 8.290 0.103 0.194 0.534 16 Y N -1.164 119.179 120.300 0.071 0.000 3.152 16 Y HA -0.454 4.163 4.550 0.112 0.000 0.212 16 Y C 0.459 176.439 175.900 0.134 0.000 1.198 16 Y CA 0.350 58.511 58.100 0.101 0.000 1.220 16 Y CB -2.870 35.638 38.460 0.080 0.000 1.326 16 Y HN -0.413 7.759 8.280 0.078 0.155 0.562 17 S N -0.978 114.839 115.700 0.196 0.000 2.420 17 S HA -0.384 4.166 4.470 0.134 0.000 0.237 17 S C 1.671 176.372 174.600 0.168 0.000 1.023 17 S CA 3.271 61.561 58.200 0.150 0.000 0.991 17 S CB -0.314 62.945 63.200 0.098 0.000 0.792 17 S HN -0.187 8.195 8.310 0.140 0.013 0.488 18 W N 1.868 123.190 121.300 0.037 0.000 2.308 18 W HA -0.356 4.316 4.660 0.020 0.000 0.301 18 W C 0.652 177.203 176.519 0.055 0.000 1.220 18 W CA 2.115 59.477 57.345 0.030 0.000 1.240 18 W CB -0.382 29.080 29.460 0.003 0.000 1.142 18 W HN -0.251 8.099 8.180 0.338 0.033 0.521 19 K N -1.562 119.038 120.400 0.333 0.000 2.103 19 K HA -0.390 4.101 4.320 0.284 0.000 0.207 19 K C 2.059 178.709 176.600 0.084 0.000 1.048 19 K CA 3.250 59.675 56.287 0.229 0.000 0.930 19 K CB -0.416 32.217 32.500 0.221 0.000 0.716 19 K HN -0.090 8.274 8.250 0.391 0.120 0.444 20 G N -2.173 106.663 108.800 0.060 0.000 2.442 20 G HA2 -0.229 3.755 3.960 0.039 0.000 0.219 20 G HA3 -0.229 3.745 3.960 0.024 0.000 0.219 20 G C 1.541 176.425 174.900 -0.027 0.000 1.141 20 G CA 1.982 47.096 45.100 0.023 0.000 0.763 20 G HN 0.039 8.260 8.290 0.096 0.126 0.554 21 L N 0.186 121.332 121.223 -0.128 0.000 2.156 21 L HA -0.165 4.116 4.340 -0.099 0.000 0.208 21 L C 2.182 178.975 176.870 -0.129 0.000 1.095 21 L CA 1.970 56.694 54.840 -0.193 0.000 0.770 21 L CB -0.994 40.790 42.059 -0.458 0.000 0.914 21 L HN -0.634 7.379 8.230 -0.163 0.119 0.439 22 R N -1.188 119.233 120.500 -0.132 0.000 2.066 22 R HA -0.299 3.992 4.340 -0.082 0.000 0.232 22 R C 2.775 179.122 176.300 0.078 0.000 1.131 22 R CA 3.300 59.382 56.100 -0.029 0.000 0.955 22 R CB -0.231 30.100 30.300 0.051 0.000 0.851 22 R HN -0.566 7.488 8.270 -0.156 0.122 0.432 23 A N -1.145 121.719 122.820 0.074 0.000 1.968 23 A HA -0.088 4.298 4.320 0.110 0.000 0.217 23 A C 1.526 179.179 177.584 0.115 0.000 1.169 23 A CA 2.491 54.585 52.037 0.095 0.000 0.638 23 A CB -0.795 18.245 19.000 0.067 0.000 0.812 23 A HN -0.097 8.083 8.150 0.049 0.000 0.446 24 A N -1.329 121.549 122.820 0.097 0.000 1.986 24 A HA -0.286 4.230 4.320 0.056 -0.162 0.220 24 A C 1.309 178.977 177.584 0.140 0.000 1.171 24 A CA 2.564 54.655 52.037 0.089 0.000 0.640 24 A CB -0.895 18.142 19.000 0.060 0.000 0.811 24 A HN -0.192 7.906 8.150 0.065 0.092 0.451 25 W N -1.153 120.130 121.300 -0.028 0.000 2.298 25 W HA -0.416 4.232 4.660 -0.021 0.000 0.328 25 W C 1.171 177.693 176.519 0.004 0.000 1.259 25 W CA 3.312 60.647 57.345 -0.016 0.000 1.251 25 W CB 0.320 29.771 29.460 -0.015 0.000 1.161 25 W HN -0.643 7.616 8.180 0.350 0.131 0.466 26 I N -8.649 112.017 120.570 0.160 0.000 3.783 26 I HA -0.083 4.068 4.170 -0.031 0.000 0.310 26 I C 0.791 176.928 176.117 0.033 0.000 1.274 26 I CA 0.965 62.298 61.300 0.054 0.000 1.294 26 I CB 0.057 38.123 38.000 0.110 0.000 1.051 26 I HN -0.893 7.480 8.210 0.272 0.000 0.435 27 N N 0.982 119.711 118.700 0.049 0.000 2.546 27 N HA 0.124 4.877 4.740 0.022 0.000 0.286 27 N C -1.165 174.354 175.510 0.015 0.000 1.259 27 N CA -0.873 52.196 53.050 0.031 0.000 0.939 27 N CB -0.300 38.212 38.487 0.041 0.000 1.243 27 N HN 0.194 8.389 8.380 0.084 0.235 0.511 28 E N 0.048 120.245 120.200 -0.006 0.000 2.001 28 E HA -0.143 4.198 4.350 -0.015 0.000 0.272 28 E C -0.779 175.794 176.600 -0.044 0.000 1.061 28 E CA 1.277 57.667 56.400 -0.017 0.000 1.976 28 E CB -0.311 29.387 29.700 -0.004 0.000 3.203 28 E HN -0.273 7.999 8.360 -0.017 0.078 1.063 29 A N 0.347 123.109 122.820 -0.097 0.000 2.235 29 A HA 0.137 4.383 4.320 -0.123 0.000 0.208 29 A C 0.912 178.318 177.584 -0.298 0.000 1.172 29 A CA 1.147 53.062 52.037 -0.204 0.000 0.786 29 A CB -0.527 18.280 19.000 -0.322 0.000 0.804 29 A HN 0.477 8.479 8.150 -0.070 0.107 0.479 30 A N -0.113 122.588 122.820 -0.199 0.000 2.009 30 A HA -0.315 3.881 4.320 -0.302 -0.057 0.222 30 A C 1.115 178.643 177.584 -0.094 0.000 1.175 30 A CA 2.942 54.876 52.037 -0.172 0.000 0.651 30 A CB -0.786 18.188 19.000 -0.043 0.000 0.815 30 A HN 0.248 8.229 8.150 -0.124 0.095 0.459 31 F N -2.484 117.352 119.950 -0.189 0.000 2.220 31 F HA -0.169 4.283 4.527 -0.125 0.000 0.290 31 F C 1.429 177.130 175.800 -0.165 0.000 1.080 31 F CA 2.356 60.269 58.000 -0.145 0.000 1.318 31 F CB 0.680 39.617 39.000 -0.105 0.000 1.063 31 F HN -0.800 7.515 8.300 0.090 0.039 0.498 32 R N -1.499 118.947 120.500 -0.090 0.000 2.189 32 R HA -0.368 3.878 4.340 -0.156 0.000 0.223 32 R C 1.890 178.013 176.300 -0.294 0.000 1.092 32 R CA 2.800 58.798 56.100 -0.170 0.000 0.989 32 R CB -0.481 29.758 30.300 -0.103 0.000 0.876 32 R HN -0.069 8.149 8.270 0.007 0.056 0.457 33 Q N 0.139 119.674 119.800 -0.442 0.000 2.002 33 Q HA -0.324 3.609 4.340 -0.679 0.000 0.204 33 Q C 1.525 177.341 176.000 -0.305 0.000 0.988 33 Q CA 3.593 59.045 55.803 -0.584 0.000 0.843 33 Q CB -0.458 27.745 28.738 -0.891 0.000 0.908 33 Q HN 0.738 8.611 8.270 -0.421 0.144 0.420 34 E N -1.440 118.584 120.200 -0.293 0.000 2.284 34 E HA -0.303 3.962 4.350 -0.141 0.000 0.200 34 E C 2.188 178.673 176.600 -0.191 0.000 1.008 34 E CA 2.305 58.573 56.400 -0.220 0.000 0.829 34 E CB -0.382 29.148 29.700 -0.284 0.000 0.744 34 E HN -0.095 8.063 8.360 -0.336 0.000 0.491 35 G N -1.521 107.148 108.800 -0.218 0.000 2.570 35 G HA2 -0.051 3.833 3.960 -0.128 0.000 0.209 35 G HA3 -0.051 3.812 3.960 -0.162 0.000 0.209 35 G C 1.121 175.974 174.900 -0.078 0.000 1.168 35 G CA 0.891 45.903 45.100 -0.147 0.000 0.831 35 G HN -0.867 7.075 8.290 -0.270 0.186 0.564 36 V N 3.104 122.969 119.914 -0.081 0.000 2.278 36 V HA -0.547 3.573 4.120 -0.001 0.000 0.251 36 V C 1.959 178.074 176.094 0.034 0.000 1.062 36 V CA 3.812 66.104 62.300 -0.014 0.000 1.038 36 V CB -0.666 31.152 31.823 -0.009 0.000 0.646 36 V HN 0.509 8.498 8.190 -0.136 0.120 0.447 37 A N -1.384 121.461 122.820 0.042 0.000 1.841 37 A HA -0.311 4.080 4.320 0.117 0.000 0.216 37 A C 1.979 179.588 177.584 0.041 0.000 1.199 37 A CA 3.496 55.580 52.037 0.078 0.000 0.621 37 A CB -0.765 18.288 19.000 0.088 0.000 0.835 37 A HN 0.137 8.284 8.150 -0.002 0.002 0.445 38 V N -2.553 117.368 119.914 0.012 0.000 2.708 38 V HA -0.399 3.729 4.120 0.013 0.000 0.264 38 V C 1.293 177.398 176.094 0.019 0.000 1.124 38 V CA 3.055 65.359 62.300 0.007 0.000 1.138 38 V CB -0.900 30.914 31.823 -0.015 0.000 0.706 38 V HN -0.074 8.111 8.190 -0.008 0.000 0.493 39 L N -1.648 119.590 121.223 0.025 0.000 2.130 39 L HA -0.085 4.273 4.340 0.029 0.000 0.200 39 L C 1.480 178.374 176.870 0.040 0.000 1.075 39 L CA 3.011 57.870 54.840 0.032 0.000 0.768 39 L CB 0.625 42.703 42.059 0.032 0.000 0.933 39 L HN -0.638 7.389 8.230 0.024 0.218 0.451 40 L N -2.321 118.930 121.223 0.047 0.000 2.093 40 L HA -0.363 4.002 4.340 0.041 0.000 0.208 40 L C 2.107 179.003 176.870 0.044 0.000 1.085 40 L CA 2.860 57.729 54.840 0.047 0.000 0.755 40 L CB -0.862 41.233 42.059 0.060 0.000 0.904 40 L HN -0.786 7.412 8.230 0.053 0.064 0.435 41 A N -1.946 120.901 122.820 0.046 0.000 2.066 41 A HA -0.203 4.142 4.320 0.042 0.000 0.218 41 A C 1.880 179.491 177.584 0.045 0.000 1.157 41 A CA 3.028 55.091 52.037 0.043 0.000 0.670 41 A CB -0.606 18.418 19.000 0.040 0.000 0.804 41 A HN 0.649 8.686 8.150 0.048 0.142 0.453 42 V N -1.344 118.596 119.914 0.045 0.000 2.535 42 V HA -0.490 3.659 4.120 0.049 0.000 0.246 42 V C 1.538 177.671 176.094 0.066 0.000 1.045 42 V CA 3.469 65.799 62.300 0.050 0.000 1.058 42 V CB 0.262 32.109 31.823 0.041 0.000 0.689 42 V HN -0.862 7.202 8.190 0.041 0.151 0.461 43 V N 0.978 120.929 119.914 0.062 0.000 2.282 43 V HA -0.583 3.588 4.120 0.086 0.000 0.249 43 V C 1.976 178.134 176.094 0.107 0.000 1.057 43 V CA 4.786 67.131 62.300 0.076 0.000 1.032 43 V CB -0.159 31.694 31.823 0.049 0.000 0.645 43 V HN -0.579 7.642 8.190 0.052 0.000 0.447 44 I N -2.311 118.309 120.570 0.082 0.000 2.233 44 I HA -0.449 3.790 4.170 0.114 0.000 0.243 44 I C 1.372 177.583 176.117 0.157 0.000 1.093 44 I CA 3.297 64.659 61.300 0.104 0.000 1.380 44 I CB -0.417 37.612 38.000 0.048 0.000 1.067 44 I HN -0.956 7.290 8.210 0.059 0.000 0.413 45 A N 0.135 123.019 122.820 0.106 0.000 1.917 45 A HA -0.271 4.103 4.320 0.089 0.000 0.219 45 A C 1.764 179.412 177.584 0.107 0.000 1.182 45 A CA 2.688 54.781 52.037 0.093 0.000 0.633 45 A CB -0.736 18.301 19.000 0.062 0.000 0.819 45 A HN -0.512 7.688 8.150 0.082 0.000 0.448 46 C N -3.379 115.991 119.300 0.117 0.000 2.413 46 C HA -0.351 4.147 4.460 0.063 0.000 0.276 46 C C 1.660 176.725 174.990 0.125 0.000 1.236 46 C CA 4.343 63.423 59.018 0.103 0.000 1.735 46 C CB 0.055 27.860 27.740 0.108 0.000 2.031 46 C HN 0.086 8.275 8.230 0.114 0.109 0.474 47 W N -0.353 120.953 121.300 0.011 0.000 2.304 47 W HA -0.334 4.332 4.660 0.010 0.000 0.315 47 W C -0.390 176.134 176.519 0.009 0.000 1.233 47 W CA 2.179 59.530 57.345 0.010 0.000 1.261 47 W CB 0.939 30.404 29.460 0.009 0.000 1.150 47 W HN -0.867 7.454 8.180 0.353 0.071 0.494 48 L N -5.607 115.723 121.223 0.180 0.000 2.735 48 L HA 0.120 4.454 4.340 -0.009 0.000 0.258 48 L C -2.383 174.539 176.870 0.087 0.000 0.920 48 L CA 1.052 55.938 54.840 0.077 0.000 0.958 48 L CB 2.171 44.298 42.059 0.114 0.000 1.499 48 L HN -0.573 7.731 8.230 0.256 0.080 0.441 49 D N 5.066 125.490 120.400 0.040 0.000 2.452 49 D HA 0.167 4.831 4.640 0.041 0.000 0.226 49 D C -1.468 174.836 176.300 0.008 0.000 1.366 49 D CA 0.625 54.645 54.000 0.033 0.000 0.986 49 D CB 1.282 42.103 40.800 0.035 0.000 1.420 49 D HN 0.006 8.386 8.370 0.017 0.000 0.583 50 V N 1.527 121.442 119.914 0.002 0.000 3.214 50 V HA 0.296 4.400 4.120 -0.027 0.000 0.433 50 V C -1.165 174.916 176.094 -0.021 0.000 1.469 50 V CA -0.679 61.609 62.300 -0.019 0.000 1.825 50 V CB 1.376 33.183 31.823 -0.026 0.000 1.245 50 V HN -0.128 8.069 8.190 0.011 0.000 0.637 51 D N 4.319 124.710 120.400 -0.014 0.000 2.440 51 D HA 0.134 4.765 4.640 -0.014 0.000 0.269 51 D C 0.057 176.340 176.300 -0.028 0.000 1.249 51 D CA -0.526 53.465 54.000 -0.015 0.000 1.055 51 D CB 1.202 41.999 40.800 -0.005 0.000 1.104 51 D HN -0.229 8.136 8.370 -0.008 0.000 0.561 52 A N -0.780 122.025 122.820 -0.025 0.000 2.238 52 A HA -0.080 4.214 4.320 -0.043 0.000 0.208 52 A C -0.305 177.263 177.584 -0.028 0.000 1.177 52 A CA 0.796 52.814 52.037 -0.032 0.000 0.804 52 A CB 0.183 19.167 19.000 -0.027 0.000 0.823 52 A HN 0.187 8.326 8.150 -0.018 0.000 0.482 53 I N -8.034 112.524 120.570 -0.020 0.000 5.405 53 I HA -0.601 3.563 4.170 -0.010 0.000 0.184 53 I C 0.053 176.164 176.117 -0.011 0.000 1.786 53 I CA 0.970 62.261 61.300 -0.015 0.000 1.490 53 I CB -1.782 36.206 38.000 -0.021 0.000 3.212 53 I HN -0.202 7.906 8.210 -0.017 0.091 0.244 54 T N 1.109 115.656 114.554 -0.011 0.000 2.714 54 T HA -0.423 3.922 4.350 -0.010 0.000 0.268 54 T C 1.575 176.273 174.700 -0.003 0.000 1.036 54 T CA 4.027 66.122 62.100 -0.008 0.000 1.148 54 T CB -0.570 68.293 68.868 -0.008 0.000 0.856 54 T HN 0.113 8.227 8.240 -0.014 0.118 0.462 55 R N 0.397 120.897 120.500 -0.001 0.000 2.133 55 R HA -0.300 4.043 4.340 0.005 0.000 0.247 55 R C 2.258 178.560 176.300 0.003 0.000 1.151 55 R CA 2.909 59.011 56.100 0.003 0.000 0.971 55 R CB -0.487 29.816 30.300 0.006 0.000 0.866 55 R HN 0.065 8.317 8.270 -0.002 0.017 0.447 56 V N -0.393 119.522 119.914 0.001 0.000 2.332 56 V HA -0.530 3.592 4.120 0.003 0.000 0.248 56 V C 1.326 177.421 176.094 0.001 0.000 1.055 56 V CA 3.868 66.168 62.300 0.001 0.000 1.038 56 V CB -0.254 31.569 31.823 -0.001 0.000 0.651 56 V HN 0.314 8.377 8.190 -0.001 0.127 0.450 57 L N 0.131 121.353 121.223 -0.001 0.000 1.978 57 L HA -0.410 3.929 4.340 -0.001 0.000 0.218 57 L C 2.187 179.058 176.870 0.002 0.000 1.075 57 L CA 3.067 57.907 54.840 -0.001 0.000 0.767 57 L CB -0.234 41.823 42.059 -0.002 0.000 0.890 57 L HN -0.493 7.647 8.230 -0.003 0.088 0.434 58 L N -2.550 118.675 121.223 0.003 0.000 2.043 58 L HA -0.493 3.850 4.340 0.005 0.000 0.212 58 L C 2.327 179.201 176.870 0.007 0.000 1.075 58 L CA 3.378 58.221 54.840 0.006 0.000 0.752 58 L CB -0.386 41.677 42.059 0.007 0.000 0.891 58 L HN -0.847 7.384 8.230 0.002 0.000 0.432 59 I N -1.174 119.400 120.570 0.006 0.000 2.163 59 I HA -0.637 3.537 4.170 0.008 0.000 0.240 59 I C 1.952 178.072 176.117 0.004 0.000 1.081 59 I CA 4.448 65.752 61.300 0.006 0.000 1.353 59 I CB -0.280 37.723 38.000 0.005 0.000 1.054 59 I HN -0.435 7.692 8.210 0.006 0.086 0.407 60 S N 0.907 116.609 115.700 0.003 0.000 2.380 60 S HA -0.394 4.078 4.470 0.003 0.000 0.229 60 S C 2.512 177.114 174.600 0.004 0.000 1.043 60 S CA 3.418 61.620 58.200 0.003 0.000 1.038 60 S CB -1.051 62.150 63.200 0.002 0.000 0.872 60 S HN 0.610 8.795 8.310 0.003 0.127 0.456 61 S N 3.547 119.249 115.700 0.004 0.000 2.344 61 S HA -0.288 4.184 4.470 0.004 0.000 0.217 61 S C 2.610 177.214 174.600 0.006 0.000 1.033 61 S CA 3.132 61.334 58.200 0.004 0.000 1.017 61 S CB -0.011 63.191 63.200 0.004 0.000 0.941 61 S HN 0.087 8.286 8.310 0.004 0.113 0.430 62 V N 3.069 122.987 119.914 0.007 0.000 2.568 62 V HA -0.511 3.614 4.120 0.009 0.000 0.253 62 V C 1.262 177.360 176.094 0.008 0.000 1.072 62 V CA 3.826 66.132 62.300 0.009 0.000 1.084 62 V CB -0.158 31.672 31.823 0.011 0.000 0.676 62 V HN -0.262 7.932 8.190 0.007 0.000 0.469 63 M N 0.175 119.779 119.600 0.006 0.000 2.202 63 M HA -0.366 4.118 4.480 0.005 0.000 0.262 63 M C 1.196 177.499 176.300 0.006 0.000 1.063 63 M CA 3.437 58.740 55.300 0.005 0.000 1.097 63 M CB -0.160 32.442 32.600 0.004 0.000 1.382 63 M HN 0.616 8.687 8.290 0.006 0.223 0.413 64 L N -2.904 118.323 121.223 0.006 0.000 2.046 64 L HA -0.344 4.000 4.340 0.006 0.000 0.208 64 L C 1.772 178.647 176.870 0.007 0.000 1.077 64 L CA 2.718 57.562 54.840 0.006 0.000 0.747 64 L CB -0.514 41.548 42.059 0.005 0.000 0.896 64 L HN -0.254 7.834 8.230 0.006 0.146 0.432 65 V N -1.990 117.929 119.914 0.008 0.000 2.427 65 V HA -0.566 3.559 4.120 0.009 0.000 0.248 65 V C 1.754 177.855 176.094 0.011 0.000 1.051 65 V CA 3.292 65.598 62.300 0.009 0.000 1.048 65 V CB -0.175 31.654 31.823 0.010 0.000 0.666 65 V HN -0.617 7.471 8.190 0.008 0.106 0.456 66 M N -0.738 118.869 119.600 0.012 0.000 2.082 66 M HA -0.432 4.058 4.480 0.017 0.000 0.258 66 M C 2.884 179.193 176.300 0.016 0.000 1.069 66 M CA 4.131 59.439 55.300 0.014 0.000 1.102 66 M CB 0.202 32.808 32.600 0.011 0.000 1.336 66 M HN -0.369 7.840 8.290 0.010 0.087 0.404 67 I N -2.714 117.864 120.570 0.013 0.000 2.502 67 I HA -0.398 3.781 4.170 0.016 0.000 0.258 67 I C 0.417 176.542 176.117 0.012 0.000 1.172 67 I CA 3.299 64.607 61.300 0.013 0.000 1.430 67 I CB -0.246 37.760 38.000 0.010 0.000 1.086 67 I HN -0.245 7.971 8.210 0.011 0.000 0.440 68 V N -1.055 118.866 119.914 0.011 0.000 2.992 68 V HA -0.077 4.048 4.120 0.008 0.000 0.250 68 V C 0.977 177.078 176.094 0.011 0.000 1.090 68 V CA 2.465 64.771 62.300 0.010 0.000 1.101 68 V CB 0.556 32.384 31.823 0.008 0.000 0.743 68 V HN -0.199 7.803 8.190 0.011 0.195 0.468 69 E N -0.738 119.471 120.200 0.015 0.000 2.094 69 E HA -0.070 4.288 4.350 0.014 0.000 0.193 69 E C 1.269 177.884 176.600 0.025 0.000 0.950 69 E CA 1.910 58.320 56.400 0.018 0.000 0.842 69 E CB 0.786 30.498 29.700 0.020 0.000 0.816 69 E HN -0.345 7.888 8.360 0.016 0.136 0.465 70 I N -1.119 119.472 120.570 0.035 0.000 2.113 70 I HA -0.357 3.858 4.170 0.074 0.000 0.238 70 I C 2.700 178.845 176.117 0.046 0.000 1.070 70 I CA 3.371 64.705 61.300 0.057 0.000 1.332 70 I CB 0.177 38.213 38.000 0.061 0.000 1.044 70 I HN 0.382 8.492 8.210 0.029 0.117 0.402 71 L N 0.212 121.454 121.223 0.033 0.000 2.081 71 L HA -0.463 3.895 4.340 0.029 0.000 0.212 71 L C 1.442 178.319 176.870 0.013 0.000 1.080 71 L CA 3.821 58.675 54.840 0.023 0.000 0.754 71 L CB -0.297 41.772 42.059 0.017 0.000 0.893 71 L HN -0.513 7.734 8.230 0.029 0.000 0.433 72 N N -3.118 115.589 118.700 0.010 0.000 2.520 72 N HA -0.208 4.531 4.740 -0.001 0.000 0.185 72 N C 1.797 177.303 175.510 -0.005 0.000 1.068 72 N CA 2.455 55.505 53.050 0.002 0.000 0.911 72 N CB -0.535 37.953 38.487 0.002 0.000 0.961 72 N HN 0.386 8.686 8.380 0.014 0.088 0.446 73 S N 1.157 116.856 115.700 -0.000 0.000 2.398 73 S HA -0.032 4.419 4.470 -0.031 0.000 0.220 73 S C 0.854 175.431 174.600 -0.040 0.000 1.046 73 S CA 2.823 61.012 58.200 -0.020 0.000 0.953 73 S CB 0.565 63.765 63.200 -0.000 0.000 0.856 73 S HN 0.232 8.300 8.310 0.014 0.251 0.506 74 A N 2.972 125.784 122.820 -0.013 0.000 1.858 74 A HA -0.248 4.038 4.320 -0.057 0.000 0.216 74 A C 1.504 179.071 177.584 -0.029 0.000 1.190 74 A CA 3.134 55.158 52.037 -0.022 0.000 0.617 74 A CB -0.928 18.085 19.000 0.021 0.000 0.827 74 A HN 0.177 8.337 8.150 0.017 0.000 0.443 75 I N -2.255 118.306 120.570 -0.015 0.000 2.145 75 I HA -0.520 3.641 4.170 -0.016 0.000 0.244 75 I C 1.433 177.534 176.117 -0.027 0.000 1.075 75 I CA 3.742 65.031 61.300 -0.017 0.000 1.332 75 I CB 0.088 38.082 38.000 -0.010 0.000 1.033 75 I HN 0.082 8.289 8.210 -0.005 0.000 0.410 76 E N -1.145 119.036 120.200 -0.031 0.000 2.299 76 E HA -0.225 4.106 4.350 -0.032 0.000 0.193 76 E C 1.673 178.240 176.600 -0.054 0.000 0.998 76 E CA 2.008 58.385 56.400 -0.038 0.000 0.851 76 E CB -0.028 29.651 29.700 -0.034 0.000 0.795 76 E HN -0.500 7.845 8.360 -0.028 -0.001 0.492 77 A N 1.200 123.977 122.820 -0.071 0.000 1.865 77 A HA -0.266 3.987 4.320 -0.110 0.000 0.217 77 A C 1.814 179.347 177.584 -0.085 0.000 1.191 77 A CA 3.231 55.208 52.037 -0.101 0.000 0.623 77 A CB -1.083 17.832 19.000 -0.140 0.000 0.826 77 A HN 0.448 8.303 8.150 -0.064 0.256 0.444 78 V N -2.508 117.364 119.914 -0.069 0.000 2.453 78 V HA -0.438 3.641 4.120 -0.068 0.000 0.252 78 V C 0.932 176.995 176.094 -0.051 0.000 1.068 78 V CA 3.502 65.767 62.300 -0.059 0.000 1.070 78 V CB 0.152 31.948 31.823 -0.045 0.000 0.664 78 V HN -0.448 7.704 8.190 -0.063 0.000 0.461 79 V N -2.280 117.606 119.914 -0.046 0.000 3.052 79 V HA -0.157 3.942 4.120 -0.035 0.000 0.254 79 V C 1.256 177.325 176.094 -0.043 0.000 1.100 79 V CA 1.317 63.593 62.300 -0.039 0.000 1.112 79 V CB -0.071 31.733 31.823 -0.032 0.000 0.738 79 V HN -0.313 7.721 8.190 -0.047 0.127 0.469 80 D N 0.929 121.297 120.400 -0.053 0.000 1.992 80 D HA -0.147 4.466 4.640 -0.046 0.000 0.280 80 D C 1.355 177.620 176.300 -0.058 0.000 1.060 80 D CA 1.926 55.893 54.000 -0.055 0.000 0.877 80 D CB 0.913 41.673 40.800 -0.068 0.000 1.010 80 D HN -0.047 8.027 8.370 -0.059 0.260 0.385 81 R N -2.745 117.711 120.500 -0.072 0.000 2.290 81 R HA 0.056 4.362 4.340 -0.056 0.000 0.197 81 R C -0.153 176.099 176.300 -0.079 0.000 0.913 81 R CA -0.309 55.750 56.100 -0.070 0.000 1.040 81 R CB 0.583 30.839 30.300 -0.074 0.000 0.992 81 R HN -0.009 8.210 8.270 -0.085 0.000 0.500 82 I N -0.551 119.965 120.570 -0.091 0.000 3.563 82 I HA -0.338 3.767 4.170 -0.108 0.000 0.126 82 I C -1.065 174.984 176.117 -0.113 0.000 0.984 82 I CA 0.956 62.198 61.300 -0.098 0.000 2.746 82 I CB 0.120 38.074 38.000 -0.077 0.000 1.175 82 I HN -0.416 7.693 8.210 -0.092 0.045 0.343 83 G N 5.875 114.591 108.800 -0.141 0.000 4.632 83 G HA2 0.123 3.973 3.960 -0.183 0.000 0.244 83 G HA3 0.123 3.996 3.960 -0.145 0.000 0.244 83 G C -0.799 173.977 174.900 -0.207 0.000 1.070 83 G CA -0.263 44.735 45.100 -0.169 0.000 0.791 83 G HN 0.221 8.422 8.290 -0.149 0.000 0.544 84 S N -0.308 115.272 115.700 -0.199 0.000 2.589 84 S HA -0.205 4.186 4.470 -0.131 0.000 0.256 84 S C 0.304 174.741 174.600 -0.271 0.000 1.383 84 S CA -0.135 57.957 58.200 -0.179 0.000 0.983 84 S CB 0.686 63.804 63.200 -0.136 0.000 0.908 84 S HN -0.495 7.709 8.310 -0.177 0.000 0.572 85 E N -0.270 119.813 120.200 -0.195 0.000 2.425 85 E HA -0.170 4.063 4.350 -0.196 0.000 0.258 85 E C 1.031 177.459 176.600 -0.285 0.000 1.151 85 E CA 0.494 56.755 56.400 -0.231 0.000 0.958 85 E CB 0.308 29.869 29.700 -0.231 0.000 0.968 85 E HN 0.160 8.448 8.360 -0.120 0.000 0.451 86 Y N 0.035 120.245 120.300 -0.149 0.000 2.519 86 Y HA -0.020 4.531 4.550 0.003 0.000 0.287 86 Y C 1.117 177.094 175.900 0.128 0.000 1.128 86 Y CA 2.024 60.123 58.100 -0.002 0.000 1.282 86 Y CB 0.021 38.502 38.460 0.035 0.000 1.027 86 Y HN 0.450 8.804 8.280 0.123 0.000 0.551 87 H N -3.431 115.728 119.070 0.148 0.000 2.457 87 H HA -0.180 4.431 4.556 0.091 0.000 0.297 87 H C -0.076 175.283 175.328 0.053 0.000 1.092 87 H CA 0.266 56.367 56.048 0.088 0.000 1.309 87 H CB -1.345 28.457 29.762 0.068 0.000 1.382 87 H HN 0.002 8.171 8.280 -0.121 0.038 0.535 88 E N -1.524 118.762 120.200 0.143 0.000 2.820 88 E HA -0.263 4.128 4.350 0.070 0.000 0.251 88 E C -0.716 175.925 176.600 0.068 0.000 0.944 88 E CA 1.070 57.512 56.400 0.070 0.000 0.955 88 E CB -0.779 28.927 29.700 0.009 0.000 0.904 88 E HN -0.557 7.826 8.360 0.099 0.036 0.513 89 L N 3.349 124.605 121.223 0.055 0.000 1.573 89 L HA 0.001 4.362 4.340 0.035 0.000 0.168 89 L C 1.607 178.496 176.870 0.031 0.000 1.289 89 L CA 0.316 55.182 54.840 0.043 0.000 1.288 89 L CB 0.999 43.089 42.059 0.052 0.000 2.596 89 L HN 0.313 8.574 8.230 0.052 0.000 0.490 90 S N 1.907 117.627 115.700 0.033 0.000 3.048 90 S HA -0.091 4.390 4.470 0.019 0.000 0.254 90 S C 0.799 175.411 174.600 0.021 0.000 1.084 90 S CA 0.154 58.368 58.200 0.024 0.000 1.195 90 S CB -1.064 62.150 63.200 0.023 0.000 0.870 90 S HN 0.166 8.502 8.310 0.043 0.000 0.483 91 G N 1.289 110.100 108.800 0.019 0.000 2.953 91 G HA2 -0.390 3.577 3.960 0.013 0.000 0.421 91 G HA3 -0.390 3.577 3.960 0.013 0.000 0.421 91 G C -0.135 174.774 174.900 0.016 0.000 1.531 91 G CA 0.272 45.381 45.100 0.015 0.000 0.971 91 G HN 0.018 8.173 8.290 0.021 0.148 0.558 92 R N -0.171 120.336 120.500 0.012 0.000 2.210 92 R HA -0.140 4.209 4.340 0.015 0.000 0.203 92 R C 0.936 177.244 176.300 0.012 0.000 1.010 92 R CA 1.384 57.491 56.100 0.012 0.000 1.008 92 R CB -0.046 30.259 30.300 0.008 0.000 0.923 92 R HN 0.148 8.424 8.270 0.010 0.000 0.469 93 A N 0.787 123.614 122.820 0.011 0.000 1.858 93 A HA -0.204 4.122 4.320 0.010 0.000 0.216 93 A C 2.398 179.989 177.584 0.012 0.000 1.190 93 A CA 2.457 54.501 52.037 0.010 0.000 0.617 93 A CB -0.882 18.123 19.000 0.009 0.000 0.827 93 A HN 0.151 8.275 8.150 0.010 0.033 0.443 94 K N -1.967 118.441 120.400 0.013 0.000 2.211 94 K HA -0.318 4.010 4.320 0.013 0.000 0.203 94 K C 1.399 178.010 176.600 0.017 0.000 1.050 94 K CA 2.740 59.036 56.287 0.014 0.000 0.945 94 K CB -0.569 31.940 32.500 0.014 0.000 0.732 94 K HN -0.191 8.067 8.250 0.013 0.000 0.451 95 D N -0.173 120.239 120.400 0.020 0.000 2.191 95 D HA -0.318 4.339 4.640 0.029 0.000 0.195 95 D C 1.677 177.990 176.300 0.021 0.000 1.003 95 D CA 3.066 57.080 54.000 0.024 0.000 0.867 95 D CB -0.044 40.771 40.800 0.024 0.000 0.926 95 D HN -0.414 7.846 8.370 0.019 0.121 0.450 96 M N -1.232 118.378 119.600 0.018 0.000 2.123 96 M HA -0.119 4.371 4.480 0.017 0.000 0.263 96 M C 2.094 178.403 176.300 0.016 0.000 1.069 96 M CA 1.737 57.047 55.300 0.016 0.000 1.133 96 M CB -0.594 32.015 32.600 0.014 0.000 1.356 96 M HN -0.752 7.532 8.290 0.016 0.015 0.415 97 G N -1.726 107.083 108.800 0.015 0.000 2.408 97 G HA2 -0.360 3.609 3.960 0.014 0.000 0.217 97 G HA3 -0.360 3.608 3.960 0.013 0.000 0.217 97 G C 1.271 176.180 174.900 0.015 0.000 1.150 97 G CA 1.897 47.005 45.100 0.014 0.000 0.776 97 G HN -0.344 7.880 8.290 0.015 0.075 0.542 98 S N 1.933 117.643 115.700 0.017 0.000 2.407 98 S HA -0.423 4.056 4.470 0.015 0.000 0.235 98 S C 1.757 176.369 174.600 0.019 0.000 1.036 98 S CA 4.113 62.325 58.200 0.018 0.000 1.013 98 S CB -0.165 63.049 63.200 0.024 0.000 0.820 98 S HN 0.659 8.853 8.310 0.018 0.126 0.476 99 A N -0.442 122.390 122.820 0.019 0.000 1.887 99 A HA 0.027 4.359 4.320 0.020 0.000 0.212 99 A C 1.340 178.934 177.584 0.018 0.000 1.198 99 A CA 2.245 54.294 52.037 0.019 0.000 0.628 99 A CB -0.475 18.536 19.000 0.018 0.000 0.847 99 A HN -0.705 7.328 8.150 0.019 0.128 0.449 100 A N -1.425 121.405 122.820 0.018 0.000 2.076 100 A HA -0.279 4.053 4.320 0.020 0.000 0.220 100 A C 2.222 179.816 177.584 0.017 0.000 1.160 100 A CA 2.696 54.743 52.037 0.018 0.000 0.653 100 A CB -0.805 18.206 19.000 0.017 0.000 0.801 100 A HN -0.430 7.678 8.150 0.017 0.053 0.455 101 V N 0.482 120.406 119.914 0.015 0.000 2.244 101 V HA -0.456 3.671 4.120 0.012 0.000 0.244 101 V C 1.612 177.715 176.094 0.015 0.000 1.042 101 V CA 4.053 66.361 62.300 0.014 0.000 1.006 101 V CB -0.383 31.447 31.823 0.012 0.000 0.641 101 V HN 0.197 8.344 8.190 0.016 0.052 0.446 102 L N -1.387 119.846 121.223 0.016 0.000 1.990 102 L HA -0.292 4.058 4.340 0.016 0.000 0.213 102 L C 2.007 178.889 176.870 0.020 0.000 1.072 102 L CA 3.240 58.090 54.840 0.018 0.000 0.755 102 L CB 0.030 42.100 42.059 0.018 0.000 0.889 102 L HN -0.747 7.493 8.230 0.016 0.000 0.432 103 I N -6.286 114.297 120.570 0.022 0.000 2.617 103 I HA -0.241 3.945 4.170 0.027 0.000 0.256 103 I C 1.363 177.496 176.117 0.027 0.000 1.167 103 I CA 2.221 63.536 61.300 0.025 0.000 1.469 103 I CB -0.637 37.379 38.000 0.026 0.000 1.098 103 I HN -0.645 7.577 8.210 0.020 0.000 0.436 104 A N 1.605 124.439 122.820 0.023 0.000 1.940 104 A HA -0.406 3.929 4.320 0.025 0.000 0.221 104 A C 2.063 179.662 177.584 0.024 0.000 1.190 104 A CA 3.209 55.259 52.037 0.022 0.000 0.647 104 A CB -1.224 17.786 19.000 0.016 0.000 0.821 104 A HN 0.407 8.364 8.150 0.021 0.205 0.457 105 I N -3.478 117.105 120.570 0.022 0.000 2.315 105 I HA -0.450 3.732 4.170 0.019 0.000 0.248 105 I C 1.692 177.829 176.117 0.033 0.000 1.117 105 I CA 3.271 64.585 61.300 0.023 0.000 1.404 105 I CB -0.116 37.895 38.000 0.019 0.000 1.071 105 I HN -0.819 7.398 8.210 0.020 0.005 0.419 106 I N -2.201 118.390 120.570 0.035 0.000 2.141 106 I HA -0.373 3.825 4.170 0.046 0.000 0.236 106 I C 1.660 177.811 176.117 0.056 0.000 1.071 106 I CA 3.255 64.582 61.300 0.044 0.000 1.345 106 I CB -0.374 37.649 38.000 0.037 0.000 1.066 106 I HN -0.963 7.157 8.210 0.031 0.108 0.406 107 V N -1.535 118.410 119.914 0.052 0.000 2.217 107 V HA -0.617 3.543 4.120 0.067 0.000 0.248 107 V C 1.566 177.710 176.094 0.082 0.000 1.050 107 V CA 4.074 66.412 62.300 0.063 0.000 1.007 107 V CB -1.175 30.679 31.823 0.052 0.000 0.639 107 V HN 0.385 8.490 8.190 0.043 0.111 0.452 108 A N -1.632 121.228 122.820 0.067 0.000 2.038 108 A HA -0.366 3.999 4.320 0.074 0.000 0.224 108 A C 1.816 179.463 177.584 0.106 0.000 1.190 108 A CA 3.021 55.100 52.037 0.069 0.000 0.668 108 A CB -0.913 18.107 19.000 0.033 0.000 0.820 108 A HN -0.159 8.022 8.150 0.052 0.000 0.474 109 V N -1.623 118.356 119.914 0.108 0.000 2.365 109 V HA -0.193 4.030 4.120 0.171 0.000 0.232 109 V C 1.882 178.093 176.094 0.195 0.000 1.065 109 V CA 2.808 65.197 62.300 0.149 0.000 1.054 109 V CB 0.073 31.958 31.823 0.104 0.000 0.685 109 V HN -0.663 7.426 8.190 0.084 0.151 0.480 110 I N -0.704 119.949 120.570 0.138 0.000 2.315 110 I HA -0.477 3.775 4.170 0.136 0.000 0.251 110 I C 2.424 178.623 176.117 0.137 0.000 1.125 110 I CA 2.622 63.998 61.300 0.127 0.000 1.392 110 I CB -1.934 36.117 38.000 0.085 0.000 1.065 110 I HN 0.252 8.527 8.210 0.108 0.000 0.424 111 T N 1.159 115.799 114.554 0.144 0.000 2.720 111 T HA -0.379 4.035 4.350 0.108 0.000 0.268 111 T C 1.749 176.564 174.700 0.191 0.000 1.037 111 T CA 4.820 67.006 62.100 0.143 0.000 1.144 111 T CB -0.211 68.736 68.868 0.132 0.000 0.864 111 T HN 0.622 8.798 8.240 0.134 0.145 0.444 112 W N 1.348 122.679 121.300 0.052 0.000 2.518 112 W HA -0.144 4.547 4.660 0.051 0.000 0.273 112 W C 1.673 178.229 176.519 0.061 0.000 1.247 112 W CA 3.214 60.588 57.345 0.047 0.000 1.288 112 W CB -0.024 29.451 29.460 0.024 0.000 1.107 112 W HN -0.367 7.943 8.180 0.362 0.088 0.586 113 C N 1.561 120.916 119.300 0.091 0.000 2.473 113 C HA -0.410 3.919 4.460 -0.217 0.000 0.279 113 C C 2.067 177.095 174.990 0.062 0.000 1.250 113 C CA 3.666 62.679 59.018 -0.008 0.000 1.713 113 C CB -0.619 27.214 27.740 0.155 0.000 2.066 113 C HN -0.016 8.236 8.230 0.236 0.120 0.474 114 I N -0.835 119.818 120.570 0.139 0.000 2.226 114 I HA -0.390 3.973 4.170 0.321 0.000 0.245 114 I C 1.624 177.816 176.117 0.124 0.000 1.100 114 I CA 3.486 64.894 61.300 0.180 0.000 1.374 114 I CB -0.786 37.267 38.000 0.088 0.000 1.057 114 I HN 0.103 8.384 8.210 0.119 0.000 0.413 115 L N -0.295 120.945 121.223 0.029 0.000 2.079 115 L HA -0.229 4.143 4.340 0.053 0.000 0.210 115 L C 2.511 179.364 176.870 -0.028 0.000 1.081 115 L CA 3.121 57.968 54.840 0.011 0.000 0.752 115 L CB -0.258 41.811 42.059 0.017 0.000 0.896 115 L HN -0.563 7.683 8.230 0.027 0.000 0.433 116 L N 0.301 121.362 121.223 -0.270 0.000 2.046 116 L HA -0.202 3.919 4.340 -0.364 0.000 0.208 116 L C 1.876 178.648 176.870 -0.163 0.000 1.077 116 L CA 3.355 57.934 54.840 -0.434 0.000 0.747 116 L CB -0.126 41.348 42.059 -0.976 0.000 0.896 116 L HN -0.378 7.529 8.230 -0.364 0.105 0.432 117 W N -2.537 118.695 121.300 -0.112 0.000 2.387 117 W HA -0.273 4.387 4.660 0.000 0.000 0.272 117 W C 2.219 178.762 176.519 0.041 0.000 1.224 117 W CA 2.790 60.123 57.345 -0.019 0.000 1.210 117 W CB -0.555 28.887 29.460 -0.031 0.000 1.125 117 W HN -0.274 7.875 8.180 0.096 0.089 0.572 118 S N -0.606 115.237 115.700 0.237 0.000 2.419 118 S HA -0.385 4.151 4.470 0.110 0.000 0.235 118 S C 1.442 176.104 174.600 0.104 0.000 1.019 118 S CA 3.245 61.527 58.200 0.136 0.000 0.982 118 S CB -0.512 62.732 63.200 0.073 0.000 0.789 118 S HN -0.532 7.713 8.310 0.201 0.186 0.490 119 H N -0.737 118.344 119.070 0.018 0.000 2.387 119 H HA -0.195 4.378 4.556 0.029 0.000 0.299 119 H C -0.196 175.218 175.328 0.144 0.000 1.090 119 H CA 2.501 58.571 56.048 0.038 0.000 1.332 119 H CB 0.902 30.652 29.762 -0.020 0.000 1.386 119 H HN -0.187 8.190 8.280 0.414 0.151 0.516 120 F N -2.783 117.241 119.950 0.123 0.000 2.672 120 F HA 0.117 4.697 4.527 0.089 0.000 0.311 120 F C -2.210 173.729 175.800 0.231 0.000 1.113 120 F CA 0.196 58.261 58.000 0.108 0.000 0.996 120 F CB 2.529 41.557 39.000 0.047 0.000 1.286 120 F HN -0.633 7.744 8.300 0.320 0.115 0.441 121 G N 0.000 108.662 108.800 -0.230 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 4.085 3.960 0.209 0.000 0.244 121 G CA 0.000 45.171 45.100 0.119 0.000 0.502 121 G HN 0.000 7.625 8.290 -1.108 0.000 0.925