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 3fiq_1_B DATA FIRST_RESID 1 DATA SEQUENCE HHENLDISPS EVNGDWRTLY IVADNVEKVA EGGSLRAYFQ HMEcGDEcQE DATA SEQUENCE LKIIFNVKLD SEcQTHTVVG QKHEDGRYTT DYSGRNYFHV LKKTDDIIFF DATA SEQUENCE HNVNVDESGK ETNVILVAGK REDLNKAQKQ ELRKLAEEYN IPNENTQHLV DATA SEQUENCE PTDTcNQ 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 H HA 0.000 4.380 4.556 -0.293 0.000 0.296 1 H C 0.000 175.110 175.328 -0.364 0.000 0.993 1 H CA 0.000 55.834 56.048 -0.356 0.000 1.023 1 H CB 0.000 29.652 29.762 -0.183 0.000 1.292 2 H N 2.504 121.593 119.070 0.033 0.000 2.467 2 H HA 0.261 4.918 4.556 0.168 0.000 0.331 2 H C -0.360 175.060 175.328 0.153 0.000 1.120 2 H CA -0.331 55.793 56.048 0.128 0.000 1.270 2 H CB 1.315 31.148 29.762 0.118 0.000 1.466 2 H HN 0.036 8.133 8.280 -0.305 0.000 0.504 3 E N 1.896 122.306 120.200 0.349 0.000 2.232 3 E HA 0.193 4.652 4.350 0.182 0.000 0.265 3 E C -1.190 175.571 176.600 0.268 0.000 1.001 3 E CA -1.091 55.457 56.400 0.247 0.000 0.870 3 E CB 2.449 32.278 29.700 0.216 0.000 1.175 3 E HN 0.390 8.976 8.360 0.376 0.000 0.407 4 N N 1.179 119.971 118.700 0.153 0.000 2.699 4 N HA 0.227 5.188 4.740 0.370 0.000 0.232 4 N C -0.346 175.273 175.510 0.182 0.000 1.027 4 N CA -0.767 52.398 53.050 0.191 0.000 0.920 4 N CB -0.248 38.263 38.487 0.040 0.000 1.148 4 N HN 0.216 8.659 8.380 0.104 0.000 0.509 5 L N 3.728 125.078 121.223 0.212 0.000 2.436 5 L HA -0.048 4.363 4.340 0.118 0.000 0.265 5 L C -0.698 176.258 176.870 0.144 0.000 1.168 5 L CA 0.025 54.951 54.840 0.143 0.000 0.815 5 L CB 0.628 42.750 42.059 0.105 0.000 1.109 5 L HN -0.119 8.266 8.230 0.258 0.000 0.462 6 D N -0.087 120.376 120.400 0.105 0.000 2.345 6 D HA 0.112 4.829 4.640 0.127 0.000 0.247 6 D C -0.446 175.919 176.300 0.108 0.000 1.108 6 D CA 0.585 54.648 54.000 0.106 0.000 0.894 6 D CB 0.504 41.348 40.800 0.073 0.000 1.203 6 D HN 0.004 8.426 8.370 0.086 0.000 0.430 7 I N -4.018 116.633 120.570 0.135 0.000 2.934 7 I HA 0.815 5.198 4.170 0.085 -0.161 0.306 7 I C -1.477 174.707 176.117 0.112 0.000 1.110 7 I CA -2.123 59.243 61.300 0.111 0.000 1.019 7 I CB 3.937 42.004 38.000 0.112 0.000 1.227 7 I HN 0.204 8.514 8.210 0.168 0.000 0.434 8 S N 0.401 116.158 115.700 0.096 0.000 2.607 8 S HA 0.580 5.105 4.470 0.092 0.000 0.303 8 S C -0.864 173.795 174.600 0.100 0.000 1.086 8 S CA -2.782 55.473 58.200 0.091 0.000 0.995 8 S CB 1.771 65.016 63.200 0.075 0.000 1.084 8 S HN -0.003 8.602 8.310 0.091 -0.240 0.507 9 P HA -0.192 4.417 4.420 0.108 -0.124 0.216 9 P C 1.159 178.520 177.300 0.102 0.000 1.153 9 P CA 2.444 65.604 63.100 0.099 0.000 0.858 9 P CB -0.188 31.562 31.700 0.085 0.000 0.789 10 S N -4.289 111.463 115.700 0.087 0.000 2.400 10 S HA -0.324 4.193 4.470 0.077 0.000 0.232 10 S C 1.297 175.959 174.600 0.103 0.000 1.025 10 S CA 2.871 61.120 58.200 0.082 0.000 0.993 10 S CB -0.656 62.582 63.200 0.063 0.000 0.808 10 S HN 0.003 8.360 8.310 0.078 0.000 0.478 11 E N 0.080 120.352 120.200 0.120 0.000 2.107 11 E HA -0.139 4.301 4.350 0.150 0.000 0.191 11 E C 0.808 177.571 176.600 0.272 0.000 0.982 11 E CA 1.980 58.476 56.400 0.161 0.000 0.809 11 E CB 0.502 30.279 29.700 0.129 0.000 0.756 11 E HN -0.833 7.580 8.360 0.109 0.013 0.459 12 V N -4.460 115.601 119.914 0.244 0.000 2.672 12 V HA -0.103 4.285 4.120 0.447 0.000 0.242 12 V C -0.195 176.127 176.094 0.381 0.000 1.059 12 V CA 2.057 64.550 62.300 0.321 0.000 1.081 12 V CB 1.108 33.022 31.823 0.151 0.000 0.752 12 V HN -0.677 7.525 8.190 0.183 0.097 0.472 13 N N -0.148 118.678 118.700 0.210 0.000 2.440 13 N HA -0.083 4.930 4.740 0.116 -0.203 0.265 13 N C 0.343 175.895 175.510 0.071 0.000 1.239 13 N CA 1.289 54.421 53.050 0.136 0.000 0.909 13 N CB -0.343 38.218 38.487 0.123 0.000 1.066 13 N HN -0.495 7.989 8.380 0.174 0.000 0.474 14 G N 3.793 112.509 108.800 -0.140 0.000 2.362 14 G HA2 -0.182 3.747 3.960 -0.052 0.000 0.288 14 G HA3 -0.182 3.679 3.960 -0.166 0.000 0.288 14 G C -3.143 171.466 174.900 -0.485 0.000 1.305 14 G CA -0.357 44.608 45.100 -0.225 0.000 0.910 14 G HN -0.131 7.944 8.290 -0.358 0.000 0.518 15 D N 0.235 120.509 120.400 -0.209 0.000 2.255 15 D HA 0.313 5.166 4.640 0.122 -0.140 0.249 15 D C -0.630 175.521 176.300 -0.248 0.000 1.078 15 D CA 0.266 54.245 54.000 -0.034 0.000 0.896 15 D CB 1.076 41.913 40.800 0.061 0.000 1.194 15 D HN 0.015 8.295 8.370 -0.150 0.000 0.429 16 W N -0.516 120.841 121.300 0.094 0.000 3.107 16 W HA 0.315 5.160 4.660 0.111 -0.118 0.331 16 W C -1.969 174.663 176.519 0.189 0.000 1.204 16 W CA -0.805 56.626 57.345 0.144 0.000 1.184 16 W CB 4.384 33.973 29.460 0.215 0.000 1.421 16 W HN -0.274 8.009 8.180 0.357 0.110 0.544 17 R N -2.918 117.817 120.500 0.392 0.000 2.832 17 R HA 0.669 5.407 4.340 0.327 -0.202 0.271 17 R C -0.446 175.963 176.300 0.183 0.000 0.996 17 R CA -2.199 54.072 56.100 0.285 0.000 0.977 17 R CB 3.145 33.557 30.300 0.187 0.000 1.168 17 R HN 0.521 9.012 8.270 0.367 0.000 0.482 18 T N 2.750 117.338 114.554 0.056 0.000 2.749 18 T HA 0.105 4.455 4.350 -0.247 -0.148 0.295 18 T C -0.058 174.559 174.700 -0.139 0.000 0.936 18 T CA 2.091 64.087 62.100 -0.173 0.000 1.060 18 T CB -0.313 68.350 68.868 -0.342 0.000 0.904 18 T HN 0.382 8.694 8.240 0.120 0.000 0.500 19 L N 4.005 125.156 121.223 -0.120 0.000 2.200 19 L HA 0.131 4.381 4.340 -0.150 0.000 0.200 19 L C -0.734 175.865 176.870 -0.451 0.000 1.072 19 L CA 0.962 55.707 54.840 -0.158 0.000 0.787 19 L CB 1.499 43.583 42.059 0.042 0.000 0.957 19 L HN 0.437 8.607 8.230 -0.099 0.000 0.459 20 Y N -6.231 113.989 120.300 -0.133 0.000 2.534 20 Y HA 0.757 5.464 4.550 -0.099 -0.217 0.345 20 Y C -1.511 174.252 175.900 -0.230 0.000 1.031 20 Y CA -1.357 56.648 58.100 -0.158 0.000 1.022 20 Y CB 4.408 42.751 38.460 -0.195 0.000 1.292 20 Y HN -0.922 7.322 8.280 -0.061 0.000 0.459 21 I N -0.517 120.013 120.570 -0.066 0.000 2.533 21 I HA 0.700 4.957 4.170 -0.158 -0.181 0.290 21 I C -1.992 174.080 176.117 -0.075 0.000 1.056 21 I CA -1.249 59.976 61.300 -0.126 0.000 1.057 21 I CB 3.708 41.602 38.000 -0.177 0.000 1.240 21 I HN 0.297 8.485 8.210 -0.037 0.000 0.423 22 V N 5.442 125.299 119.914 -0.095 0.000 2.735 22 V HA 0.448 4.540 4.120 -0.046 0.000 0.310 22 V C -2.651 173.401 176.094 -0.070 0.000 1.061 22 V CA -3.127 59.133 62.300 -0.067 0.000 0.913 22 V CB 3.474 35.256 31.823 -0.068 0.000 1.005 22 V HN 0.478 8.594 8.190 -0.123 0.000 0.428 23 A N 5.544 128.336 122.820 -0.045 0.000 2.594 23 A HA 0.769 5.227 4.320 -0.044 -0.164 0.291 23 A C -1.520 176.056 177.584 -0.014 0.000 1.105 23 A CA -1.567 50.447 52.037 -0.039 0.000 0.694 23 A CB 3.739 22.711 19.000 -0.047 0.000 1.291 23 A HN 0.095 8.225 8.150 -0.034 0.000 0.410 24 D N -3.164 117.235 120.400 -0.002 0.000 2.323 24 D HA -0.161 4.486 4.640 0.012 0.000 0.209 24 D C 0.255 176.559 176.300 0.007 0.000 0.973 24 D CA 1.460 55.467 54.000 0.011 0.000 0.874 24 D CB 0.553 41.370 40.800 0.028 0.000 0.930 24 D HN -0.048 8.320 8.370 -0.003 0.000 0.521 25 N N -0.259 118.441 118.700 0.001 0.000 2.706 25 N HA 0.205 4.947 4.740 0.003 0.000 0.240 25 N C -0.322 175.186 175.510 -0.004 0.000 1.039 25 N CA -0.870 52.181 53.050 0.000 0.000 0.888 25 N CB 0.376 38.863 38.487 0.000 0.000 1.128 25 N HN -0.385 7.966 8.380 -0.004 0.026 0.512 26 V N 5.474 125.387 119.914 -0.002 0.000 2.490 26 V HA -0.468 3.647 4.120 -0.008 0.000 0.250 26 V C 0.705 176.798 176.094 -0.002 0.000 1.061 26 V CA 3.226 65.524 62.300 -0.003 0.000 1.064 26 V CB 0.390 32.213 31.823 0.001 0.000 0.670 26 V HN 0.643 8.833 8.190 0.001 0.000 0.461 27 E N -1.980 118.221 120.200 0.001 0.000 2.265 27 E HA -0.318 4.036 4.350 0.007 0.000 0.196 27 E C 1.775 178.378 176.600 0.004 0.000 0.996 27 E CA 2.660 59.062 56.400 0.004 0.000 0.832 27 E CB -1.381 28.322 29.700 0.005 0.000 0.756 27 E HN 0.444 8.786 8.360 0.002 0.019 0.491 28 K N -2.379 118.019 120.400 -0.003 0.000 2.288 28 K HA -0.104 4.217 4.320 0.001 0.000 0.201 28 K C 1.312 177.909 176.600 -0.006 0.000 1.048 28 K CA 1.805 58.089 56.287 -0.004 0.000 0.956 28 K CB 0.330 32.822 32.500 -0.014 0.000 0.746 28 K HN -0.430 7.791 8.250 -0.005 0.026 0.461 29 V N -8.743 111.162 119.914 -0.014 0.000 3.502 29 V HA 0.332 4.433 4.120 -0.031 0.000 0.288 29 V C -0.639 175.444 176.094 -0.018 0.000 1.461 29 V CA -1.376 60.907 62.300 -0.030 0.000 1.029 29 V CB 1.090 32.879 31.823 -0.057 0.000 0.843 29 V HN -0.465 7.684 8.190 -0.013 0.033 0.438 30 A N 1.086 123.906 122.820 -0.001 0.000 2.327 30 A HA 0.078 4.593 4.320 0.008 -0.190 0.255 30 A C -0.781 176.821 177.584 0.029 0.000 1.099 30 A CA -0.773 51.271 52.037 0.012 0.000 0.801 30 A CB 1.053 20.061 19.000 0.013 0.000 1.062 30 A HN -0.274 7.876 8.150 0.000 0.000 0.496 31 E N 1.175 121.399 120.200 0.040 0.000 2.708 31 E HA -0.371 4.027 4.350 0.080 0.000 0.260 31 E C 1.196 177.828 176.600 0.052 0.000 0.937 31 E CA 1.887 58.321 56.400 0.057 0.000 0.953 31 E CB -0.136 29.593 29.700 0.048 0.000 0.915 31 E HN 0.515 8.896 8.360 0.035 0.000 0.487 32 G N 5.076 113.916 108.800 0.068 0.000 2.234 32 G HA2 -0.291 3.710 3.960 0.068 0.000 0.260 32 G HA3 -0.291 3.698 3.960 0.047 0.000 0.260 32 G C -0.162 174.774 174.900 0.061 0.000 0.987 32 G CA -0.097 45.040 45.100 0.061 0.000 0.625 32 G HN 0.455 8.796 8.290 0.086 0.000 0.532 33 G N 0.208 109.043 108.800 0.057 0.000 2.483 33 G HA2 0.148 4.130 3.960 0.036 0.000 0.248 33 G HA3 0.148 4.261 3.960 0.034 -0.132 0.248 33 G C 0.387 175.330 174.900 0.073 0.000 1.248 33 G CA -1.245 43.883 45.100 0.046 0.000 0.838 33 G HN -0.336 7.915 8.290 0.056 0.072 0.566 34 S N 2.145 117.881 115.700 0.060 0.000 2.481 34 S HA -0.257 4.300 4.470 0.144 0.000 0.231 34 S C 1.099 175.808 174.600 0.181 0.000 0.996 34 S CA 2.057 60.318 58.200 0.102 0.000 0.942 34 S CB 0.183 63.380 63.200 -0.005 0.000 0.768 34 S HN 0.521 8.851 8.310 0.033 0.000 0.520 35 L N -1.025 120.251 121.223 0.089 0.000 2.628 35 L HA 0.132 4.525 4.340 0.088 0.000 0.229 35 L C -0.500 176.345 176.870 -0.042 0.000 1.137 35 L CA -1.056 53.806 54.840 0.037 0.000 0.909 35 L CB -0.467 41.582 42.059 -0.017 0.000 1.137 35 L HN -0.289 7.942 8.230 0.050 0.028 0.470 36 R N 1.650 122.157 120.500 0.011 0.000 3.266 36 R HA -0.052 4.217 4.340 -0.118 0.000 0.224 36 R C -2.107 174.195 176.300 0.004 0.000 1.525 36 R CA -0.704 55.375 56.100 -0.036 0.000 1.364 36 R CB -1.339 28.980 30.300 0.032 0.000 1.276 36 R HN -0.875 7.378 8.270 0.064 0.056 0.660 37 A N 3.645 126.398 122.820 -0.112 0.000 2.276 37 A HA 0.323 4.917 4.320 0.206 -0.149 0.300 37 A C -1.256 176.340 177.584 0.020 0.000 1.235 37 A CA -1.688 50.332 52.037 -0.029 0.000 0.867 37 A CB 1.595 20.311 19.000 -0.472 0.000 1.137 37 A HN -0.372 7.635 8.150 -0.195 0.026 0.527 38 Y N 4.420 124.848 120.300 0.213 0.000 2.595 38 Y HA 0.132 4.762 4.550 0.133 0.000 0.347 38 Y C -1.088 175.037 175.900 0.375 0.000 1.025 38 Y CA -1.660 56.564 58.100 0.207 0.000 1.295 38 Y CB -0.452 38.093 38.460 0.143 0.000 1.147 38 Y HN 0.430 9.069 8.280 0.598 0.000 0.515 39 F N 3.170 123.220 119.950 0.168 0.000 2.553 39 F HA -0.045 4.616 4.527 0.224 0.000 0.356 39 F C 0.977 176.912 175.800 0.226 0.000 1.142 39 F CA -0.021 58.091 58.000 0.187 0.000 1.322 39 F CB -0.033 39.040 39.000 0.122 0.000 1.126 39 F HN 0.349 8.951 8.300 0.503 0.000 0.599 40 Q N 0.061 120.065 119.800 0.340 0.000 2.532 40 Q HA 0.153 4.655 4.340 0.270 0.000 0.247 40 Q C -0.325 175.878 176.000 0.337 0.000 0.872 40 Q CA 0.583 56.551 55.803 0.276 0.000 0.963 40 Q CB 3.429 32.273 28.738 0.178 0.000 1.159 40 Q HN 0.473 8.897 8.270 0.257 0.000 0.598 41 H N -1.737 117.437 119.070 0.173 0.000 3.064 41 H HA 0.384 5.259 4.556 0.303 -0.137 0.352 41 H C -2.376 173.044 175.328 0.154 0.000 1.260 41 H CA 0.205 56.374 56.048 0.202 0.000 1.160 41 H CB 3.933 33.757 29.762 0.104 0.000 1.879 41 H HN -0.649 7.774 8.280 0.240 0.000 0.544 42 M N 1.759 121.335 119.600 -0.040 0.000 2.518 42 M HA 0.830 5.527 4.480 0.013 -0.209 0.300 42 M C -2.221 174.093 176.300 0.024 0.000 1.175 42 M CA -0.814 54.491 55.300 0.009 0.000 0.890 42 M CB 5.106 37.678 32.600 -0.047 0.000 1.710 42 M HN 0.289 8.417 8.290 -0.270 0.000 0.453 43 E N 1.382 121.645 120.200 0.104 0.000 2.291 43 E HA 0.484 5.073 4.350 0.132 -0.161 0.276 43 E C -2.039 174.622 176.600 0.101 0.000 0.896 43 E CA -1.102 55.380 56.400 0.137 0.000 0.774 43 E CB 4.005 33.831 29.700 0.211 0.000 1.227 43 E HN 0.226 8.634 8.360 0.081 0.000 0.413 44 c N 5.771 124.433 118.600 0.102 0.000 2.405 44 c HA 0.812 5.626 4.570 0.098 -0.185 0.365 44 c C 1.101 175.247 174.090 0.094 0.000 1.233 44 c CA -0.224 56.165 56.329 0.100 0.000 2.230 44 c CB 0.790 43.365 42.510 0.108 0.000 2.443 44 c HN 0.372 9.016 8.230 0.109 -0.349 0.556 45 G N 1.405 110.260 108.800 0.091 0.000 2.508 45 G HA2 0.047 4.048 3.960 0.069 0.000 0.278 45 G HA3 0.047 4.049 3.960 0.071 0.000 0.278 45 G C -1.738 173.207 174.900 0.075 0.000 1.389 45 G CA -1.084 44.061 45.100 0.076 0.000 1.050 45 G HN 0.172 8.521 8.290 0.099 0.000 0.522 46 D N 0.029 120.464 120.400 0.060 0.000 2.520 46 D HA -0.295 4.376 4.640 0.052 0.000 0.243 46 D C 0.196 176.531 176.300 0.059 0.000 1.160 46 D CA 1.357 55.388 54.000 0.052 0.000 0.877 46 D CB 0.059 40.882 40.800 0.038 0.000 1.150 46 D HN 0.066 8.468 8.370 0.053 0.000 0.494 47 E N 2.002 122.240 120.200 0.062 0.000 2.883 47 E HA -0.466 3.924 4.350 0.066 0.000 0.271 47 E C -1.128 175.530 176.600 0.096 0.000 1.049 47 E CA 1.299 57.739 56.400 0.067 0.000 0.817 47 E CB -1.576 28.152 29.700 0.046 0.000 1.407 47 E HN 0.615 9.011 8.360 0.060 0.000 0.434 48 c N -5.992 112.679 118.600 0.119 0.000 4.274 48 c HA -0.435 4.359 4.570 0.170 -0.122 0.297 48 c C 1.417 175.641 174.090 0.224 0.000 1.446 48 c CA 0.376 56.815 56.329 0.184 0.000 2.016 48 c CB -2.940 39.703 42.510 0.222 0.000 1.273 48 c HN 0.117 8.383 8.230 0.106 0.028 0.782 49 Q N -2.199 117.678 119.800 0.128 0.000 2.226 49 Q HA -0.353 4.008 4.340 0.036 0.000 0.204 49 Q C 0.273 176.355 176.000 0.137 0.000 0.975 49 Q CA 3.238 59.090 55.803 0.081 0.000 0.866 49 Q CB 0.564 29.317 28.738 0.025 0.000 0.915 49 Q HN -0.146 8.154 8.270 0.098 0.030 0.440 50 E N -3.396 116.905 120.200 0.170 0.000 2.222 50 E HA 0.896 5.614 4.350 0.218 -0.237 0.267 50 E C -1.814 174.895 176.600 0.182 0.000 0.884 50 E CA -1.951 54.556 56.400 0.179 0.000 0.764 50 E CB 3.504 33.266 29.700 0.103 0.000 1.169 50 E HN -0.501 7.933 8.360 0.145 0.013 0.413 51 L N 5.128 126.441 121.223 0.150 0.000 2.342 51 L HA 0.439 4.933 4.340 0.047 -0.126 0.276 51 L C -2.486 174.398 176.870 0.022 0.000 0.997 51 L CA -0.971 53.886 54.840 0.027 0.000 0.838 51 L CB 3.169 45.116 42.059 -0.186 0.000 1.224 51 L HN 0.576 8.915 8.230 0.181 0.000 0.416 52 K N 8.737 129.152 120.400 0.026 0.000 2.234 52 K HA 0.623 5.133 4.320 0.009 -0.184 0.277 52 K C -1.506 175.075 176.600 -0.031 0.000 1.038 52 K CA -0.927 55.368 56.287 0.014 0.000 0.888 52 K CB 1.562 34.089 32.500 0.046 0.000 1.091 52 K HN 0.698 8.973 8.250 0.042 0.000 0.467 53 I N 6.664 127.171 120.570 -0.104 0.000 2.465 53 I HA 0.492 4.711 4.170 -0.205 -0.172 0.291 53 I C -1.353 174.686 176.117 -0.130 0.000 1.014 53 I CA -1.417 59.747 61.300 -0.226 0.000 1.093 53 I CB 3.167 40.852 38.000 -0.525 0.000 1.267 53 I HN 0.593 8.750 8.210 -0.090 0.000 0.431 54 I N 5.980 126.497 120.570 -0.089 0.000 2.336 54 I HA 0.734 4.995 4.170 -0.164 -0.189 0.292 54 I C -0.944 175.156 176.117 -0.028 0.000 0.991 54 I CA -1.125 60.124 61.300 -0.085 0.000 1.227 54 I CB 1.247 39.231 38.000 -0.026 0.000 1.366 54 I HN 0.199 8.380 8.210 -0.048 0.000 0.466 55 F N 4.046 123.910 119.950 -0.143 0.000 2.643 55 F HA 0.728 5.383 4.527 0.020 -0.116 0.314 55 F C -2.783 173.040 175.800 0.038 0.000 1.096 55 F CA -2.690 55.280 58.000 -0.050 0.000 0.953 55 F CB 2.902 41.837 39.000 -0.108 0.000 1.345 55 F HN 0.617 8.613 8.300 -0.506 0.000 0.468 56 N N -0.852 118.030 118.700 0.304 0.000 2.430 56 N HA 0.854 5.829 4.740 0.062 -0.198 0.298 56 N C -1.755 174.010 175.510 0.425 0.000 1.130 56 N CA -1.186 51.992 53.050 0.214 0.000 0.894 56 N CB 3.662 42.222 38.487 0.121 0.000 1.209 56 N HN 0.175 8.806 8.380 0.419 0.000 0.503 57 V N -0.410 119.702 119.914 0.329 0.000 2.888 57 V HA 0.398 4.761 4.120 0.405 0.000 0.309 57 V C -2.734 173.493 176.094 0.222 0.000 1.114 57 V CA -2.520 59.997 62.300 0.362 0.000 0.940 57 V CB 3.556 35.649 31.823 0.450 0.000 1.021 57 V HN 0.501 8.831 8.190 0.234 0.000 0.426 58 K N 8.147 128.659 120.400 0.186 0.000 2.267 58 K HA 0.238 4.803 4.320 0.079 -0.198 0.282 58 K C -1.491 175.179 176.600 0.117 0.000 1.078 58 K CA -0.320 56.033 56.287 0.110 0.000 0.903 58 K CB 0.309 32.857 32.500 0.081 0.000 1.111 58 K HN 0.425 8.809 8.250 0.223 0.000 0.475 59 L N 5.982 127.267 121.223 0.103 0.000 2.381 59 L HA 0.367 4.759 4.340 0.087 0.000 0.274 59 L C -0.858 176.048 176.870 0.059 0.000 0.988 59 L CA -0.594 54.301 54.840 0.092 0.000 0.824 59 L CB 3.259 45.391 42.059 0.121 0.000 1.263 59 L HN -0.015 8.271 8.230 0.093 0.000 0.410 60 D N 4.028 124.456 120.400 0.046 0.000 2.701 60 D HA -0.321 4.335 4.640 0.027 0.000 0.235 60 D C -0.702 175.612 176.300 0.024 0.000 1.155 60 D CA 1.549 55.567 54.000 0.030 0.000 0.649 60 D CB -1.122 39.694 40.800 0.025 0.000 1.050 60 D HN 0.730 9.129 8.370 0.047 0.000 0.425 61 S N -8.245 107.471 115.700 0.026 0.000 2.659 61 S HA -0.436 4.045 4.470 0.017 0.000 0.264 61 S C -1.647 172.958 174.600 0.009 0.000 1.310 61 S CA 2.056 60.266 58.200 0.016 0.000 1.262 61 S CB -0.253 62.953 63.200 0.010 0.000 1.548 61 S HN 0.011 8.308 8.310 0.034 0.034 0.657 62 E N -0.881 119.327 120.200 0.013 0.000 2.277 62 E HA 0.279 4.624 4.350 -0.008 0.000 0.266 62 E C -1.411 175.193 176.600 0.006 0.000 0.901 62 E CA -1.987 54.414 56.400 0.001 0.000 0.782 62 E CB 3.173 32.870 29.700 -0.005 0.000 1.228 62 E HN -0.665 7.654 8.360 0.022 0.054 0.424 63 c N 2.455 121.045 118.600 -0.017 0.000 2.482 63 c HA 0.219 4.951 4.570 0.004 -0.160 0.378 63 c C 0.268 174.339 174.090 -0.032 0.000 1.284 63 c CA -0.070 56.246 56.329 -0.020 0.000 1.826 63 c CB -1.615 40.862 42.510 -0.055 0.000 2.473 63 c HN 0.571 8.784 8.230 -0.028 0.000 0.562 64 Q N 6.640 126.430 119.800 -0.017 0.000 2.333 64 Q HA 0.332 4.590 4.340 -0.137 0.000 0.267 64 Q C -1.094 174.778 176.000 -0.213 0.000 1.012 64 Q CA -1.082 54.656 55.803 -0.109 0.000 0.824 64 Q CB 4.348 33.059 28.738 -0.045 0.000 1.290 64 Q HN 0.666 8.957 8.270 0.035 0.000 0.449 65 T N 4.786 119.136 114.554 -0.340 0.000 2.837 65 T HA 0.422 4.844 4.350 -0.311 -0.259 0.285 65 T C -0.579 173.694 174.700 -0.712 0.000 0.984 65 T CA -0.106 61.762 62.100 -0.387 0.000 1.049 65 T CB 0.946 69.666 68.868 -0.245 0.000 0.947 65 T HN 0.175 8.229 8.240 -0.310 0.000 0.472 66 H N 5.458 124.189 119.070 -0.565 0.000 2.821 66 H HA 0.353 4.680 4.556 -0.382 0.000 0.373 66 H C -1.260 173.679 175.328 -0.650 0.000 1.165 66 H CA -1.088 54.572 56.048 -0.647 0.000 1.154 66 H CB 3.830 32.994 29.762 -0.997 0.000 1.765 66 H HN 0.619 8.501 8.280 -0.663 0.000 0.549 67 T N 3.918 118.332 114.554 -0.233 0.000 2.812 67 T HA 0.734 5.166 4.350 -0.190 -0.196 0.282 67 T C -0.667 173.998 174.700 -0.059 0.000 0.990 67 T CA -0.687 61.320 62.100 -0.155 0.000 0.960 67 T CB 1.251 70.065 68.868 -0.091 0.000 0.948 67 T HN 0.284 8.443 8.240 -0.135 0.000 0.438 68 V N 1.896 121.795 119.914 -0.024 0.000 2.914 68 V HA 0.554 4.702 4.120 0.048 0.000 0.314 68 V C -2.676 173.433 176.094 0.025 0.000 1.084 68 V CA -2.179 60.140 62.300 0.033 0.000 0.963 68 V CB 3.181 35.044 31.823 0.067 0.000 1.025 68 V HN 0.644 8.811 8.190 -0.038 0.000 0.432 69 V N 1.779 121.730 119.914 0.061 0.000 2.487 69 V HA 0.485 4.823 4.120 0.066 -0.178 0.298 69 V C 0.356 176.535 176.094 0.142 0.000 1.028 69 V CA -1.921 60.427 62.300 0.081 0.000 0.860 69 V CB 2.386 34.250 31.823 0.068 0.000 0.991 69 V HN 0.367 8.600 8.190 0.072 0.000 0.427 70 G N 6.169 115.090 108.800 0.203 0.000 2.338 70 G HA2 0.335 4.706 3.960 0.283 0.000 0.298 70 G HA3 0.335 4.505 3.960 0.350 0.000 0.298 70 G C -2.172 172.915 174.900 0.311 0.000 1.140 70 G CA -1.088 44.188 45.100 0.294 0.000 0.860 70 G HN 0.879 9.273 8.290 0.174 0.000 0.470 71 Q N 5.091 125.024 119.800 0.221 0.000 2.290 71 Q HA 0.294 4.841 4.340 0.107 -0.143 0.259 71 Q C -0.440 175.540 176.000 -0.033 0.000 0.941 71 Q CA -1.243 54.613 55.803 0.090 0.000 0.912 71 Q CB 2.432 31.156 28.738 -0.023 0.000 1.244 71 Q HN -0.019 8.361 8.270 0.184 0.000 0.441 72 K N 6.102 126.364 120.400 -0.231 0.000 2.322 72 K HA -0.114 3.816 4.320 -0.918 -0.160 0.283 72 K C -0.385 175.985 176.600 -0.384 0.000 1.042 72 K CA 0.054 55.990 56.287 -0.584 0.000 0.958 72 K CB 0.901 33.051 32.500 -0.584 0.000 0.984 72 K HN 0.211 8.391 8.250 -0.117 0.000 0.473 73 H N 6.488 125.384 119.070 -0.290 0.000 2.523 73 H HA 0.166 4.652 4.556 -0.117 0.000 0.345 73 H C 1.107 176.353 175.328 -0.137 0.000 1.261 73 H CA -0.532 55.423 56.048 -0.155 0.000 1.343 73 H CB 1.697 31.397 29.762 -0.104 0.000 1.650 73 H HN 0.561 8.799 8.280 -0.068 0.000 0.591 74 E N 1.524 121.742 120.200 0.031 0.000 2.160 74 E HA -0.327 4.007 4.350 -0.026 0.000 0.195 74 E C 0.475 177.071 176.600 -0.007 0.000 0.991 74 E CA 2.864 59.263 56.400 -0.003 0.000 0.810 74 E CB -0.104 29.599 29.700 0.007 0.000 0.742 74 E HN 0.572 8.969 8.360 0.061 0.000 0.466 75 D N -5.611 114.791 120.400 0.004 0.000 2.349 75 D HA -0.096 4.534 4.640 -0.017 0.000 0.224 75 D C 0.895 177.174 176.300 -0.035 0.000 1.029 75 D CA -0.619 53.370 54.000 -0.019 0.000 0.879 75 D CB -1.164 39.619 40.800 -0.029 0.000 0.906 75 D HN -0.283 8.091 8.370 0.030 0.014 0.528 76 G N -0.104 108.660 108.800 -0.061 0.000 2.194 76 G HA2 -0.397 3.487 3.960 -0.126 0.000 0.236 76 G HA3 -0.397 3.545 3.960 -0.029 0.000 0.236 76 G C -0.656 174.169 174.900 -0.125 0.000 0.987 76 G CA -0.187 44.861 45.100 -0.087 0.000 0.635 76 G HN -0.191 7.902 8.290 -0.067 0.157 0.520 77 R N -0.228 120.210 120.500 -0.103 0.000 2.528 77 R HA 0.266 4.744 4.340 0.063 -0.101 0.271 77 R C -0.972 175.186 176.300 -0.237 0.000 1.056 77 R CA 0.108 56.169 56.100 -0.064 0.000 1.117 77 R CB 1.554 31.847 30.300 -0.011 0.000 1.085 77 R HN -0.706 7.741 8.270 -0.074 -0.221 0.530 78 Y N -1.052 119.084 120.300 -0.274 0.000 2.446 78 Y HA 0.718 5.421 4.550 -0.138 -0.235 0.338 78 Y C 0.032 175.694 175.900 -0.397 0.000 1.055 78 Y CA -1.680 56.148 58.100 -0.454 0.000 1.101 78 Y CB 3.219 40.941 38.460 -1.231 0.000 1.221 78 Y HN 0.767 8.983 8.280 -0.106 0.000 0.460 79 T N -0.407 114.162 114.554 0.025 0.000 2.856 79 T HA 0.950 5.461 4.350 -0.126 -0.236 0.283 79 T C -0.508 174.255 174.700 0.105 0.000 1.008 79 T CA -2.159 59.928 62.100 -0.022 0.000 0.997 79 T CB 2.189 71.037 68.868 -0.033 0.000 0.992 79 T HN 0.365 8.696 8.240 0.152 0.000 0.454 80 T N 1.973 116.589 114.554 0.104 0.000 2.932 80 T HA 0.253 4.668 4.350 0.108 0.000 0.318 80 T C -2.401 172.338 174.700 0.064 0.000 1.265 80 T CA -1.042 61.137 62.100 0.132 0.000 1.036 80 T CB 2.330 71.339 68.868 0.235 0.000 1.209 80 T HN 0.053 8.318 8.240 0.043 0.000 0.484 81 D N 7.541 127.983 120.400 0.070 0.000 2.295 81 D HA 0.330 5.153 4.640 0.029 -0.165 0.248 81 D C -1.281 175.109 176.300 0.150 0.000 1.154 81 D CA 0.072 54.110 54.000 0.064 0.000 0.857 81 D CB -0.070 40.757 40.800 0.044 0.000 1.117 81 D HN 0.252 8.667 8.370 0.075 0.000 0.468 82 Y N 5.368 125.656 120.300 -0.021 0.000 2.264 82 Y HA -0.060 4.470 4.550 -0.034 0.000 0.315 82 Y C -2.242 173.631 175.900 -0.044 0.000 1.262 82 Y CA 0.233 58.315 58.100 -0.030 0.000 1.176 82 Y CB 1.896 40.352 38.460 -0.006 0.000 1.283 82 Y HN -0.031 8.289 8.280 0.067 0.000 0.405 83 S N 7.206 122.411 115.700 -0.825 0.000 3.631 83 S HA -0.281 3.903 4.470 -0.477 0.000 0.366 83 S C -0.522 173.929 174.600 -0.248 0.000 0.993 83 S CA 0.633 58.480 58.200 -0.589 0.000 1.167 83 S CB -0.762 61.988 63.200 -0.750 0.000 0.909 83 S HN 0.713 8.547 8.310 -0.793 0.000 0.478 84 G N -2.356 106.349 108.800 -0.160 0.000 2.482 84 G HA2 -0.445 3.656 3.960 -0.050 0.000 0.214 84 G HA3 -0.445 3.648 3.960 -0.049 -0.163 0.214 84 G C -2.314 172.566 174.900 -0.033 0.000 1.271 84 G CA -0.551 44.510 45.100 -0.065 0.000 0.944 84 G HN -0.405 7.784 8.290 -0.168 0.000 0.568 85 R N 2.408 122.906 120.500 -0.002 0.000 2.460 85 R HA 0.470 4.764 4.340 -0.077 0.000 0.303 85 R C -1.489 174.772 176.300 -0.064 0.000 0.968 85 R CA -2.126 53.943 56.100 -0.052 0.000 0.889 85 R CB 2.704 32.994 30.300 -0.017 0.000 1.123 85 R HN 0.066 8.352 8.270 0.026 0.000 0.455 86 N N 3.856 122.456 118.700 -0.167 0.000 2.314 86 N HA 0.685 5.664 4.740 0.067 -0.199 0.294 86 N C -1.679 173.720 175.510 -0.185 0.000 1.029 86 N CA -0.714 52.316 53.050 -0.033 0.000 0.845 86 N CB 4.191 42.733 38.487 0.091 0.000 1.321 86 N HN 0.120 8.379 8.380 -0.201 0.000 0.481 87 Y N 0.318 120.711 120.300 0.154 0.000 2.363 87 Y HA 0.684 5.482 4.550 0.083 -0.198 0.325 87 Y C -0.992 175.036 175.900 0.214 0.000 0.984 87 Y CA -1.849 56.322 58.100 0.119 0.000 1.248 87 Y CB 1.083 39.566 38.460 0.039 0.000 1.116 87 Y HN 0.312 8.875 8.280 0.356 -0.069 0.470 88 F N -0.013 120.080 119.950 0.238 0.000 2.620 88 F HA 1.138 5.929 4.527 0.174 -0.160 0.320 88 F C -2.222 173.856 175.800 0.464 0.000 1.069 88 F CA -2.774 55.359 58.000 0.221 0.000 0.953 88 F CB 3.842 42.860 39.000 0.029 0.000 1.322 88 F HN 0.614 8.971 8.300 0.096 0.000 0.479 89 H N -5.643 113.730 119.070 0.506 0.000 3.017 89 H HA 0.395 5.241 4.556 0.483 0.000 0.346 89 H C -1.709 173.916 175.328 0.494 0.000 1.286 89 H CA -1.431 54.890 56.048 0.456 0.000 1.120 89 H CB 3.154 33.102 29.762 0.311 0.000 1.860 89 H HN 0.466 8.962 8.280 0.360 0.000 0.542 90 V N 0.289 120.447 119.914 0.407 0.000 2.439 90 V HA -0.188 3.968 4.120 -0.131 -0.114 0.271 90 V C -0.385 175.801 176.094 0.153 0.000 1.040 90 V CA 1.553 63.909 62.300 0.094 0.000 1.002 90 V CB -0.682 31.166 31.823 0.042 0.000 1.000 90 V HN 0.735 9.214 8.190 0.482 0.000 0.477 91 L N 8.448 129.702 121.223 0.051 0.000 2.253 91 L HA 0.425 5.093 4.340 0.294 -0.152 0.205 91 L C -0.764 176.165 176.870 0.098 0.000 1.078 91 L CA 0.763 55.697 54.840 0.157 0.000 0.805 91 L CB 1.913 44.049 42.059 0.128 0.000 0.963 91 L HN 0.436 8.641 8.230 -0.041 0.000 0.459 92 K N -4.343 116.038 120.400 -0.032 0.000 2.527 92 K HA 0.330 4.590 4.320 -0.101 0.000 0.260 92 K C -2.522 173.940 176.600 -0.230 0.000 0.937 92 K CA -1.573 54.613 56.287 -0.168 0.000 0.826 92 K CB 4.181 36.445 32.500 -0.393 0.000 1.359 92 K HN -0.746 7.474 8.250 -0.050 0.000 0.434 93 K N 0.507 120.797 120.400 -0.184 0.000 2.527 93 K HA 0.926 5.302 4.320 -0.182 -0.165 0.260 93 K C -1.147 175.393 176.600 -0.101 0.000 0.937 93 K CA -1.407 54.791 56.287 -0.149 0.000 0.826 93 K CB 3.973 36.413 32.500 -0.100 0.000 1.359 93 K HN 0.144 8.305 8.250 -0.149 0.000 0.434 94 T N -1.318 113.206 114.554 -0.050 0.000 2.778 94 T HA 0.341 4.685 4.350 -0.010 0.000 0.293 94 T C 0.803 175.545 174.700 0.071 0.000 1.144 94 T CA -2.347 59.751 62.100 -0.004 0.000 1.010 94 T CB 2.335 71.193 68.868 -0.018 0.000 1.325 94 T HN 0.361 8.582 8.240 -0.032 0.000 0.515 95 D N -0.353 120.087 120.400 0.066 0.000 2.190 95 D HA -0.260 4.445 4.640 0.108 0.000 0.200 95 D C 0.141 176.524 176.300 0.139 0.000 0.992 95 D CA 3.054 57.110 54.000 0.093 0.000 0.854 95 D CB 0.002 40.829 40.800 0.045 0.000 0.936 95 D HN 0.398 8.793 8.370 0.041 0.000 0.462 96 D N -4.093 116.386 120.400 0.132 0.000 2.469 96 D HA 0.197 4.841 4.640 0.008 0.000 0.213 96 D C -2.032 174.447 176.300 0.299 0.000 1.135 96 D CA 0.128 54.195 54.000 0.112 0.000 0.834 96 D CB 2.370 43.196 40.800 0.044 0.000 1.009 96 D HN -0.571 7.831 8.370 0.111 0.034 0.507 97 I N -1.553 119.218 120.570 0.335 0.000 2.607 97 I HA 0.539 5.143 4.170 0.417 -0.183 0.290 97 I C -2.430 173.764 176.117 0.128 0.000 1.129 97 I CA -0.537 60.942 61.300 0.298 0.000 1.042 97 I CB 4.554 42.652 38.000 0.163 0.000 1.242 97 I HN -0.692 7.675 8.210 0.262 0.000 0.421 98 I N 4.355 124.937 120.570 0.020 0.000 2.466 98 I HA 0.441 4.610 4.170 -0.242 -0.143 0.289 98 I C -1.591 174.483 176.117 -0.072 0.000 1.026 98 I CA -1.454 59.690 61.300 -0.259 0.000 1.078 98 I CB 3.716 41.312 38.000 -0.673 0.000 1.249 98 I HN 0.484 8.746 8.210 0.087 0.000 0.429 99 F N 5.474 125.223 119.950 -0.336 0.000 2.405 99 F HA 0.440 4.989 4.527 -0.188 -0.135 0.355 99 F C -0.613 174.970 175.800 -0.361 0.000 1.121 99 F CA -3.632 54.219 58.000 -0.249 0.000 1.112 99 F CB 0.256 39.181 39.000 -0.126 0.000 1.126 99 F HN 0.278 8.547 8.300 -0.051 0.000 0.481 100 F N 2.617 122.561 119.950 -0.011 0.000 2.422 100 F HA 0.580 5.259 4.527 -0.036 -0.173 0.333 100 F C -0.829 174.881 175.800 -0.149 0.000 1.095 100 F CA -1.333 56.621 58.000 -0.076 0.000 1.038 100 F CB 3.143 42.068 39.000 -0.125 0.000 1.156 100 F HN 0.640 9.009 8.300 0.114 0.000 0.483 101 H N 3.777 122.739 119.070 -0.180 0.000 2.466 101 H HA 0.729 5.296 4.556 -0.304 -0.193 0.338 101 H C -1.944 173.307 175.328 -0.128 0.000 1.091 101 H CA -1.945 53.900 56.048 -0.339 0.000 1.207 101 H CB 3.274 32.667 29.762 -0.615 0.000 1.466 101 H HN 0.138 8.321 8.280 -0.162 0.000 0.493 102 N N 5.394 123.646 118.700 -0.747 0.000 2.238 102 N HA 0.397 5.186 4.740 -0.180 -0.158 0.302 102 N C -1.872 173.328 175.510 -0.518 0.000 1.072 102 N CA -1.089 51.710 53.050 -0.418 0.000 0.792 102 N CB 3.936 42.295 38.487 -0.215 0.000 1.425 102 N HN 0.358 8.301 8.380 -0.729 0.000 0.478 103 V N 4.706 124.517 119.914 -0.172 0.000 2.333 103 V HA 0.223 4.477 4.120 -0.058 -0.169 0.274 103 V C -1.673 174.493 176.094 0.120 0.000 1.028 103 V CA -0.896 61.403 62.300 -0.001 0.000 0.851 103 V CB 0.953 32.837 31.823 0.101 0.000 1.000 103 V HN 0.490 8.667 8.190 -0.021 0.000 0.456 104 N N 8.216 126.947 118.700 0.052 0.000 2.426 104 N HA 0.366 5.337 4.740 0.095 -0.175 0.275 104 N C -1.538 174.020 175.510 0.080 0.000 1.019 104 N CA -0.963 52.127 53.050 0.066 0.000 0.941 104 N CB 2.613 41.106 38.487 0.011 0.000 1.123 104 N HN 0.182 8.565 8.380 0.005 0.000 0.486 105 V N 7.375 127.359 119.914 0.118 0.000 2.313 105 V HA 0.476 4.836 4.120 0.068 -0.199 0.278 105 V C -0.681 175.442 176.094 0.048 0.000 1.017 105 V CA -1.282 61.075 62.300 0.095 0.000 0.823 105 V CB 0.846 32.760 31.823 0.152 0.000 1.010 105 V HN 0.706 8.983 8.190 0.146 0.000 0.443 106 D N 7.020 127.430 120.400 0.017 0.000 2.414 106 D HA 0.069 4.848 4.640 -0.028 -0.156 0.251 106 D C 1.216 177.511 176.300 -0.009 0.000 1.252 106 D CA -1.512 52.480 54.000 -0.014 0.000 0.999 106 D CB 1.166 41.949 40.800 -0.028 0.000 1.093 106 D HN -0.001 8.379 8.370 0.017 0.000 0.515 107 E N -0.938 119.247 120.200 -0.025 0.000 2.409 107 E HA -0.216 4.129 4.350 -0.008 0.000 0.198 107 E C 0.452 177.048 176.600 -0.006 0.000 1.024 107 E CA 2.489 58.880 56.400 -0.016 0.000 0.861 107 E CB -0.859 28.825 29.700 -0.027 0.000 0.788 107 E HN 0.526 8.862 8.360 -0.040 0.000 0.521 108 S N -2.472 113.224 115.700 -0.006 0.000 2.548 108 S HA -0.003 4.466 4.470 -0.001 0.000 0.215 108 S C 0.979 175.582 174.600 0.005 0.000 0.976 108 S CA 0.028 58.228 58.200 -0.001 0.000 0.908 108 S CB 0.885 64.083 63.200 -0.004 0.000 0.781 108 S HN -0.372 8.139 8.310 -0.009 -0.206 0.519 109 G N 1.614 110.420 108.800 0.010 0.000 2.176 109 G HA2 -0.414 3.559 3.960 0.022 0.000 0.232 109 G HA3 -0.414 3.554 3.960 0.013 0.000 0.232 109 G C -1.399 173.510 174.900 0.015 0.000 0.986 109 G CA -0.247 44.862 45.100 0.016 0.000 0.643 109 G HN -0.398 7.819 8.290 0.009 0.079 0.522 110 K N 1.576 121.983 120.400 0.012 0.000 2.322 110 K HA -0.019 4.308 4.320 0.012 0.000 0.283 110 K C -0.896 175.715 176.600 0.018 0.000 1.042 110 K CA 0.279 56.573 56.287 0.012 0.000 0.958 110 K CB 0.905 33.408 32.500 0.006 0.000 0.984 110 K HN -0.574 7.923 8.250 0.008 -0.242 0.473 111 E N 6.049 126.262 120.200 0.021 0.000 2.146 111 E HA 0.468 5.002 4.350 0.035 -0.163 0.282 111 E C -0.661 175.954 176.600 0.025 0.000 0.989 111 E CA -0.530 55.886 56.400 0.028 0.000 0.799 111 E CB 1.526 31.243 29.700 0.028 0.000 1.088 111 E HN 0.225 8.596 8.360 0.019 0.000 0.397 112 T N 7.687 122.253 114.554 0.021 0.000 2.812 112 T HA 0.279 4.771 4.350 0.013 -0.135 0.282 112 T C -1.316 173.382 174.700 -0.003 0.000 0.990 112 T CA -0.395 61.709 62.100 0.007 0.000 0.960 112 T CB 2.090 70.953 68.868 -0.008 0.000 0.948 112 T HN 0.726 8.981 8.240 0.024 0.000 0.438 113 N N 7.139 125.846 118.700 0.011 0.000 2.426 113 N HA 0.519 5.410 4.740 -0.043 -0.176 0.275 113 N C -1.496 173.985 175.510 -0.049 0.000 1.019 113 N CA 0.203 53.256 53.050 0.004 0.000 0.941 113 N CB 2.057 40.617 38.487 0.121 0.000 1.123 113 N HN 0.029 8.834 8.380 0.026 -0.410 0.486 114 V N 3.225 123.057 119.914 -0.137 0.000 2.709 114 V HA 0.726 4.976 4.120 -0.111 -0.197 0.308 114 V C -1.409 174.585 176.094 -0.166 0.000 1.062 114 V CA -1.636 60.576 62.300 -0.147 0.000 0.901 114 V CB 3.694 35.414 31.823 -0.172 0.000 1.003 114 V HN 0.479 8.529 8.190 -0.233 0.000 0.425 115 I N 5.173 125.654 120.570 -0.150 0.000 2.378 115 I HA 0.723 5.021 4.170 -0.149 -0.218 0.291 115 I C -1.672 174.325 176.117 -0.199 0.000 0.992 115 I CA -1.618 59.581 61.300 -0.169 0.000 1.154 115 I CB 2.400 40.289 38.000 -0.185 0.000 1.315 115 I HN 0.337 8.466 8.210 -0.136 0.000 0.448 116 L N 7.605 128.713 121.223 -0.193 0.000 2.356 116 L HA 0.788 5.139 4.340 -0.256 -0.165 0.277 116 L C -2.264 174.477 176.870 -0.216 0.000 0.996 116 L CA -1.624 53.069 54.840 -0.245 0.000 0.822 116 L CB 4.003 45.859 42.059 -0.338 0.000 1.256 116 L HN 0.302 8.451 8.230 -0.135 0.000 0.413 117 V N 6.604 126.369 119.914 -0.247 0.000 2.370 117 V HA 0.484 4.702 4.120 -0.102 -0.158 0.283 117 V C -1.694 174.341 176.094 -0.099 0.000 1.023 117 V CA -1.507 60.697 62.300 -0.159 0.000 0.857 117 V CB 1.564 33.270 31.823 -0.193 0.000 0.985 117 V HN 0.528 8.577 8.190 -0.235 0.000 0.443 118 A N 7.495 130.296 122.820 -0.030 0.000 2.312 118 A HA 1.086 5.594 4.320 -0.000 -0.188 0.326 118 A C -1.351 176.441 177.584 0.347 0.000 1.172 118 A CA -2.263 49.809 52.037 0.058 0.000 0.821 118 A CB 3.121 22.115 19.000 -0.011 0.000 1.166 118 A HN 0.652 8.801 8.150 -0.003 0.000 0.493 119 G N -0.433 108.651 108.800 0.474 0.000 2.727 119 G HA2 0.637 5.115 3.960 0.607 0.000 0.289 119 G HA3 0.637 4.780 3.960 0.305 0.000 0.289 119 G C -1.346 173.715 174.900 0.268 0.000 1.418 119 G CA -0.402 44.974 45.100 0.460 0.000 0.818 119 G HN 0.440 8.972 8.290 0.403 0.000 0.486 120 K N -1.052 119.373 120.400 0.042 0.000 2.214 120 K HA 0.309 4.516 4.320 -0.189 0.000 0.201 120 K C 1.064 177.651 176.600 -0.022 0.000 1.049 120 K CA 0.072 56.285 56.287 -0.123 0.000 0.978 120 K CB 1.074 33.434 32.500 -0.234 0.000 0.842 120 K HN -0.305 7.992 8.250 0.078 0.000 0.474 121 R N -0.336 120.180 120.500 0.027 0.000 2.541 121 R HA 0.073 4.427 4.340 0.023 0.000 0.263 121 R C 0.263 176.604 176.300 0.069 0.000 1.112 121 R CA -0.342 55.783 56.100 0.042 0.000 1.170 121 R CB 0.767 31.096 30.300 0.049 0.000 1.167 121 R HN -0.070 8.227 8.270 0.045 0.000 0.582 122 E N -1.742 118.498 120.200 0.067 0.000 2.435 122 E HA -0.177 4.218 4.350 0.075 0.000 0.195 122 E C -0.692 175.975 176.600 0.111 0.000 1.029 122 E CA 1.160 57.607 56.400 0.078 0.000 0.865 122 E CB 0.657 30.395 29.700 0.063 0.000 0.833 122 E HN 0.319 8.714 8.360 0.058 0.000 0.510 123 D N -4.735 115.739 120.400 0.123 0.000 2.643 123 D HA 0.122 4.877 4.640 0.193 0.000 0.283 123 D C -1.818 174.579 176.300 0.162 0.000 1.242 123 D CA -1.070 53.028 54.000 0.164 0.000 0.863 123 D CB 2.510 43.401 40.800 0.152 0.000 1.382 123 D HN -0.594 7.771 8.370 0.108 0.069 0.444 124 L N -1.221 120.117 121.223 0.191 0.000 2.399 124 L HA 0.235 4.759 4.340 0.133 -0.104 0.265 124 L C -0.177 176.734 176.870 0.068 0.000 1.089 124 L CA -0.634 54.283 54.840 0.128 0.000 0.802 124 L CB 1.711 43.824 42.059 0.090 0.000 1.180 124 L HN 0.187 8.570 8.230 0.255 0.000 0.454 125 N N 0.131 118.861 118.700 0.051 0.000 2.405 125 N HA 0.033 4.791 4.740 0.030 0.000 0.269 125 N C 0.312 175.828 175.510 0.010 0.000 1.249 125 N CA -1.073 51.995 53.050 0.030 0.000 0.974 125 N CB 0.942 39.445 38.487 0.026 0.000 1.204 125 N HN -0.099 8.621 8.380 0.059 -0.304 0.565 126 K N -0.457 119.945 120.400 0.004 0.000 2.032 126 K HA -0.324 3.986 4.320 -0.017 0.000 0.209 126 K C 1.804 178.399 176.600 -0.009 0.000 1.048 126 K CA 3.395 59.678 56.287 -0.008 0.000 0.927 126 K CB -0.814 31.684 32.500 -0.003 0.000 0.712 126 K HN 0.471 8.726 8.250 0.008 0.000 0.441 127 A N -2.299 120.521 122.820 0.001 0.000 1.908 127 A HA -0.216 4.104 4.320 0.000 0.000 0.218 127 A C 2.490 180.083 177.584 0.015 0.000 1.181 127 A CA 2.921 54.960 52.037 0.003 0.000 0.627 127 A CB -0.766 18.234 19.000 0.001 0.000 0.818 127 A HN 0.069 8.269 8.150 0.003 -0.049 0.445 128 Q N -2.173 117.645 119.800 0.029 0.000 2.172 128 Q HA -0.275 4.127 4.340 0.102 0.000 0.200 128 Q C 2.931 178.981 176.000 0.083 0.000 0.964 128 Q CA 2.798 58.656 55.803 0.092 0.000 0.855 128 Q CB 0.115 28.925 28.738 0.119 0.000 0.918 128 Q HN -0.038 8.537 8.270 0.024 -0.290 0.444 129 K N -0.107 120.271 120.400 -0.037 0.000 2.097 129 K HA -0.348 3.806 4.320 -0.276 0.000 0.205 129 K C 2.466 179.004 176.600 -0.104 0.000 1.050 129 K CA 3.436 59.625 56.287 -0.164 0.000 0.938 129 K CB -0.234 32.152 32.500 -0.191 0.000 0.718 129 K HN -0.503 7.726 8.250 -0.035 0.000 0.442 130 Q N -0.886 118.889 119.800 -0.042 0.000 2.172 130 Q HA -0.247 4.071 4.340 -0.036 0.000 0.200 130 Q C 1.920 177.930 176.000 0.016 0.000 0.964 130 Q CA 2.730 58.521 55.803 -0.021 0.000 0.855 130 Q CB -0.371 28.360 28.738 -0.012 0.000 0.918 130 Q HN -0.487 7.765 8.270 -0.031 0.000 0.444 131 E N 0.380 120.617 120.200 0.061 0.000 2.072 131 E HA -0.323 4.079 4.350 0.088 0.000 0.191 131 E C 2.102 178.812 176.600 0.183 0.000 0.985 131 E CA 2.929 59.402 56.400 0.122 0.000 0.801 131 E CB -0.063 29.715 29.700 0.130 0.000 0.750 131 E HN -0.616 7.695 8.360 0.062 0.087 0.452 132 L N -0.479 120.841 121.223 0.162 0.000 2.012 132 L HA -0.375 3.967 4.340 0.003 0.000 0.210 132 L C 1.824 178.664 176.870 -0.049 0.000 1.073 132 L CA 3.224 58.041 54.840 -0.039 0.000 0.748 132 L CB -0.283 41.577 42.059 -0.333 0.000 0.891 132 L HN -0.281 8.038 8.230 0.149 0.000 0.431 133 R N -2.336 118.131 120.500 -0.055 0.000 2.091 133 R HA -0.375 4.155 4.340 -0.052 -0.222 0.238 133 R C 2.656 178.962 176.300 0.010 0.000 1.136 133 R CA 3.406 59.483 56.100 -0.037 0.000 0.959 133 R CB -0.378 29.897 30.300 -0.042 0.000 0.856 133 R HN -0.463 7.768 8.270 -0.065 0.000 0.437 134 K N 0.136 120.556 120.400 0.035 0.000 2.062 134 K HA -0.153 4.190 4.320 0.040 0.000 0.205 134 K C 2.255 178.908 176.600 0.088 0.000 1.051 134 K CA 2.096 58.415 56.287 0.053 0.000 0.941 134 K CB -0.550 31.981 32.500 0.052 0.000 0.719 134 K HN -0.501 7.772 8.250 0.037 0.000 0.440 135 L N -1.740 119.557 121.223 0.122 0.000 2.042 135 L HA -0.327 4.135 4.340 0.202 0.000 0.210 135 L C 2.229 179.207 176.870 0.181 0.000 1.076 135 L CA 3.171 58.117 54.840 0.177 0.000 0.749 135 L CB -0.289 41.901 42.059 0.219 0.000 0.893 135 L HN -0.298 8.006 8.230 0.123 0.000 0.432 136 A N -2.023 120.858 122.820 0.103 0.000 1.902 136 A HA -0.396 3.994 4.320 0.115 0.000 0.217 136 A C 2.147 179.793 177.584 0.103 0.000 1.181 136 A CA 3.123 55.213 52.037 0.089 0.000 0.623 136 A CB -1.045 17.963 19.000 0.013 0.000 0.818 136 A HN -0.086 8.101 8.150 0.062 0.000 0.443 137 E N -1.270 118.973 120.200 0.072 0.000 2.085 137 E HA -0.388 3.992 4.350 0.051 0.000 0.194 137 E C 3.245 179.884 176.600 0.065 0.000 0.994 137 E CA 3.084 59.518 56.400 0.057 0.000 0.801 137 E CB -0.163 29.560 29.700 0.037 0.000 0.743 137 E HN -0.397 7.999 8.360 0.060 0.000 0.453 138 E N -1.221 119.023 120.200 0.075 0.000 2.204 138 E HA -0.234 4.130 4.350 0.023 0.000 0.194 138 E C 1.329 177.918 176.600 -0.018 0.000 0.989 138 E CA 2.233 58.656 56.400 0.039 0.000 0.824 138 E CB -0.064 29.701 29.700 0.108 0.000 0.756 138 E HN -0.356 7.976 8.360 0.093 0.084 0.477 139 Y N -3.198 117.105 120.300 0.004 0.000 2.468 139 Y HA 0.012 4.547 4.550 -0.025 0.000 0.268 139 Y C -0.767 175.134 175.900 0.002 0.000 1.177 139 Y CA -0.282 57.794 58.100 -0.040 0.000 1.265 139 Y CB 0.053 38.424 38.460 -0.148 0.000 1.103 139 Y HN -0.709 7.562 8.280 0.211 0.137 0.522 140 N N -1.950 116.831 118.700 0.136 0.000 2.740 140 N HA -0.424 4.357 4.740 0.068 0.000 0.248 140 N C -1.208 174.354 175.510 0.085 0.000 1.062 140 N CA 1.350 54.454 53.050 0.090 0.000 0.704 140 N CB -1.401 37.132 38.487 0.076 0.000 0.968 140 N HN -0.485 7.785 8.380 0.111 0.177 0.547 141 I N -0.458 120.165 120.570 0.089 0.000 2.312 141 I HA 0.267 4.465 4.170 0.047 0.000 0.290 141 I C -2.369 173.766 176.117 0.031 0.000 1.008 141 I CA -2.616 58.716 61.300 0.054 0.000 1.226 141 I CB 0.977 39.003 38.000 0.043 0.000 1.371 141 I HN -0.447 7.806 8.210 0.108 0.022 0.468 142 P HA 0.089 4.518 4.420 0.015 0.000 0.271 142 P C -0.089 177.213 177.300 0.004 0.000 1.220 142 P CA -0.577 62.531 63.100 0.013 0.000 0.768 142 P CB 0.513 32.220 31.700 0.012 0.000 0.848 143 N N 3.450 122.149 118.700 -0.001 0.000 2.459 143 N HA -0.293 4.435 4.740 -0.020 0.000 0.181 143 N C 1.365 176.871 175.510 -0.007 0.000 1.046 143 N CA 2.618 55.660 53.050 -0.012 0.000 0.904 143 N CB 0.113 38.589 38.487 -0.019 0.000 0.964 143 N HN 0.470 8.852 8.380 0.002 0.000 0.444 144 E N -1.482 118.719 120.200 0.001 0.000 2.472 144 E HA -0.153 4.202 4.350 0.008 0.000 0.200 144 E C 0.223 176.828 176.600 0.009 0.000 1.046 144 E CA 1.904 58.308 56.400 0.007 0.000 0.871 144 E CB -1.256 28.449 29.700 0.008 0.000 0.806 144 E HN 0.262 8.598 8.360 0.002 0.026 0.533 145 N N -0.251 118.452 118.700 0.005 0.000 2.314 145 N HA 0.121 4.865 4.740 0.008 0.000 0.200 145 N C -0.841 174.672 175.510 0.006 0.000 1.135 145 N CA -0.486 52.567 53.050 0.004 0.000 0.835 145 N CB -0.027 38.459 38.487 -0.001 0.000 0.989 145 N HN -0.500 7.732 8.380 0.002 0.150 0.478 146 T N 3.780 118.343 114.554 0.014 0.000 2.870 146 T HA -0.123 4.363 4.350 0.017 -0.125 0.300 146 T C -0.328 174.412 174.700 0.068 0.000 0.989 146 T CA 2.231 64.351 62.100 0.034 0.000 1.139 146 T CB 0.355 69.244 68.868 0.035 0.000 0.920 146 T HN -0.676 7.495 8.240 0.013 0.077 0.537 147 Q N 6.910 126.748 119.800 0.064 0.000 2.325 147 Q HA 0.272 4.644 4.340 0.053 0.000 0.262 147 Q C -1.568 174.470 176.000 0.064 0.000 0.968 147 Q CA -1.828 54.001 55.803 0.043 0.000 0.877 147 Q CB 1.892 30.610 28.738 -0.034 0.000 1.253 147 Q HN 0.470 8.768 8.270 0.046 0.000 0.448 148 H N 6.495 125.511 119.070 -0.091 0.000 2.640 148 H HA 0.217 4.487 4.556 -0.687 -0.127 0.297 148 H C -0.951 174.210 175.328 -0.278 0.000 1.073 148 H CA -1.188 54.662 56.048 -0.331 0.000 1.305 148 H CB 0.862 30.526 29.762 -0.163 0.000 1.404 148 H HN 0.281 8.649 8.280 0.146 0.000 0.459 149 L N 7.689 128.762 121.223 -0.249 0.000 2.307 149 L HA 0.133 4.503 4.340 -0.156 -0.123 0.282 149 L C -0.994 175.744 176.870 -0.220 0.000 1.051 149 L CA -1.075 53.633 54.840 -0.219 0.000 0.804 149 L CB 1.056 42.914 42.059 -0.335 0.000 1.197 149 L HN -0.062 7.991 8.230 -0.295 0.000 0.431 150 V N -3.153 116.679 119.914 -0.137 0.000 2.914 150 V HA 0.671 4.702 4.120 -0.148 0.000 0.314 150 V C -1.251 174.839 176.094 -0.006 0.000 1.084 150 V CA -3.978 58.236 62.300 -0.143 0.000 0.963 150 V CB 1.605 33.278 31.823 -0.250 0.000 1.025 150 V HN -0.007 8.454 8.190 -0.036 -0.292 0.432 151 P HA -0.030 4.421 4.420 0.052 0.000 0.219 151 P C 0.435 177.737 177.300 0.003 0.000 1.146 151 P CA 2.503 65.617 63.100 0.024 0.000 0.808 151 P CB 0.041 31.752 31.700 0.019 0.000 0.779 152 T N -9.290 105.254 114.554 -0.016 0.000 3.107 152 T HA -0.120 4.213 4.350 -0.029 0.000 0.249 152 T C -0.133 174.539 174.700 -0.047 0.000 1.096 152 T CA -0.835 61.247 62.100 -0.029 0.000 1.012 152 T CB -0.450 68.402 68.868 -0.027 0.000 0.977 152 T HN -0.523 7.679 8.240 -0.023 0.025 0.527 153 D N 3.578 123.952 120.400 -0.044 0.000 2.472 153 D HA -0.083 4.521 4.640 -0.059 0.000 0.237 153 D C 1.824 178.018 176.300 -0.177 0.000 1.141 153 D CA 1.056 55.007 54.000 -0.080 0.000 0.875 153 D CB 0.705 41.504 40.800 -0.002 0.000 1.192 153 D HN -0.655 7.659 8.370 -0.017 0.046 0.450 154 T N 2.795 117.251 114.554 -0.163 0.000 2.624 154 T HA -0.359 3.917 4.350 -0.124 0.000 0.268 154 T C 0.036 174.587 174.700 -0.248 0.000 1.041 154 T CA 3.683 65.683 62.100 -0.165 0.000 1.159 154 T CB 0.066 68.865 68.868 -0.115 0.000 0.863 154 T HN 0.296 8.463 8.240 -0.122 0.000 0.434 155 c N -1.868 116.469 118.600 -0.439 0.000 2.551 155 c HA -0.057 4.353 4.570 -0.267 0.000 0.284 155 c C -0.488 173.269 174.090 -0.555 0.000 1.329 155 c CA -1.293 54.757 56.329 -0.466 0.000 1.683 155 c CB -1.964 40.290 42.510 -0.427 0.000 1.730 155 c HN -0.245 7.669 8.230 -0.527 0.000 0.591 156 N N 2.035 120.428 118.700 -0.511 0.000 2.521 156 N HA 0.078 4.762 4.740 -0.094 0.000 0.236 156 N C -0.362 175.119 175.510 -0.047 0.000 1.067 156 N CA -0.591 52.343 53.050 -0.194 0.000 0.939 156 N CB -0.018 38.438 38.487 -0.052 0.000 1.201 156 N HN -0.438 7.484 8.380 -0.462 0.181 0.511 157 Q N 0.000 119.803 119.800 0.005 0.000 2.315 157 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 157 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 157 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 157 Q HN 0.000 8.285 8.270 0.025 0.000 0.481