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 1fsl_1_B DATA FIRST_RESID 1 DATA SEQUENCE VAFTEKQDAL VSSSFEAFKA NIPQYSVVFY TSILEKAPAA KDLFSFLANG DATA SEQUENCE VDPTNPKLTG HAEKLFALVR DSAGQLKASG TVVADAALGS VHAQKAVTDP DATA SEQUENCE QFVVVKEALL KTIKAAVGDK WSDELSRAWE VAYDELAAAI KKA 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 V HA 0.000 4.125 4.120 0.009 0.000 0.244 1 V C 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 A N 5.966 128.820 122.820 0.057 0.000 2.302 2 A HA 0.220 4.575 4.320 0.059 0.000 0.295 2 A C -1.505 176.176 177.584 0.162 0.000 1.235 2 A CA -0.177 51.903 52.037 0.072 0.000 0.876 2 A CB 0.021 19.040 19.000 0.032 0.000 1.133 2 A HN 0.106 8.284 8.150 0.045 0.000 0.533 3 F N 7.483 127.404 119.950 -0.048 0.000 2.716 3 F HA 0.282 4.986 4.527 -0.062 -0.215 0.354 3 F C -0.950 174.814 175.800 -0.059 0.000 1.168 3 F CA -1.253 56.711 58.000 -0.060 0.000 1.045 3 F CB 3.111 42.067 39.000 -0.072 0.000 1.311 3 F HN 0.183 8.576 8.300 0.155 0.000 0.477 4 T N 5.117 119.468 114.554 -0.338 0.000 2.813 4 T HA 0.068 4.335 4.350 -0.137 0.000 0.297 4 T C 0.486 175.002 174.700 -0.307 0.000 1.036 4 T CA -1.167 60.779 62.100 -0.256 0.000 1.044 4 T CB 1.641 70.372 68.868 -0.228 0.000 0.993 4 T HN 0.748 9.124 8.240 -0.413 -0.383 0.535 5 E N 2.900 123.000 120.200 -0.167 0.000 2.265 5 E HA -0.283 4.011 4.350 -0.093 0.000 0.196 5 E C 1.868 178.377 176.600 -0.152 0.000 0.996 5 E CA 3.308 59.635 56.400 -0.122 0.000 0.832 5 E CB -0.304 29.353 29.700 -0.071 0.000 0.756 5 E HN 0.611 8.897 8.360 -0.124 0.000 0.491 6 K N -1.254 119.034 120.400 -0.186 0.000 2.076 6 K HA -0.187 4.060 4.320 -0.122 0.000 0.204 6 K C 2.363 178.820 176.600 -0.239 0.000 1.051 6 K CA 2.367 58.552 56.287 -0.170 0.000 0.949 6 K CB -0.394 32.019 32.500 -0.144 0.000 0.726 6 K HN -0.551 7.552 8.250 -0.193 0.031 0.443 7 Q N -1.412 118.143 119.800 -0.409 0.000 2.124 7 Q HA -0.367 3.735 4.340 -0.395 0.000 0.202 7 Q C 2.568 178.286 176.000 -0.470 0.000 0.977 7 Q CA 3.060 58.511 55.803 -0.587 0.000 0.850 7 Q CB -0.142 27.883 28.738 -1.189 0.000 0.901 7 Q HN -0.497 7.417 8.270 -0.450 0.086 0.429 8 D N -0.420 119.751 120.400 -0.381 0.000 2.117 8 D HA -0.319 4.395 4.640 0.123 0.000 0.198 8 D C 1.571 177.826 176.300 -0.075 0.000 0.982 8 D CA 3.262 57.219 54.000 -0.070 0.000 0.828 8 D CB -0.083 40.725 40.800 0.015 0.000 0.967 8 D HN -0.479 7.533 8.370 -0.436 0.096 0.464 9 A N -0.255 122.513 122.820 -0.088 0.000 1.930 9 A HA -0.071 4.243 4.320 -0.010 0.000 0.217 9 A C 2.394 179.965 177.584 -0.022 0.000 1.175 9 A CA 2.811 54.825 52.037 -0.039 0.000 0.627 9 A CB -0.289 18.686 19.000 -0.042 0.000 0.815 9 A HN -0.524 7.472 8.150 -0.124 0.079 0.443 10 L N -2.509 118.676 121.223 -0.063 0.000 2.141 10 L HA -0.334 4.022 4.340 0.028 0.000 0.209 10 L C 2.192 179.071 176.870 0.015 0.000 1.094 10 L CA 2.757 57.586 54.840 -0.018 0.000 0.763 10 L CB -0.274 41.745 42.059 -0.066 0.000 0.908 10 L HN -0.109 7.945 8.230 -0.119 0.105 0.437 11 V N 0.485 120.308 119.914 -0.151 0.000 2.302 11 V HA -0.297 3.406 4.120 -0.695 0.000 0.243 11 V C 2.246 178.309 176.094 -0.051 0.000 1.036 11 V CA 3.668 65.716 62.300 -0.420 0.000 1.020 11 V CB 0.015 31.443 31.823 -0.658 0.000 0.657 11 V HN -0.474 7.488 8.190 -0.165 0.129 0.453 12 S N -0.066 115.644 115.700 0.018 0.000 2.368 12 S HA -0.366 4.255 4.470 0.252 0.000 0.224 12 S C 2.268 177.021 174.600 0.256 0.000 1.029 12 S CA 4.039 62.342 58.200 0.172 0.000 0.988 12 S CB -0.335 62.929 63.200 0.108 0.000 0.838 12 S HN 0.349 8.532 8.310 -0.033 0.107 0.462 13 S N 0.601 116.407 115.700 0.178 0.000 2.419 13 S HA -0.239 4.321 4.470 0.150 0.000 0.233 13 S C 1.952 176.697 174.600 0.242 0.000 1.016 13 S CA 2.759 61.063 58.200 0.173 0.000 0.974 13 S CB -0.157 63.113 63.200 0.117 0.000 0.786 13 S HN -0.011 8.258 8.310 0.115 0.110 0.492 14 S N 1.448 117.363 115.700 0.359 0.000 2.486 14 S HA -0.075 4.586 4.470 0.319 0.000 0.220 14 S C 1.286 176.225 174.600 0.565 0.000 1.011 14 S CA 2.478 60.951 58.200 0.455 0.000 0.921 14 S CB 0.125 63.690 63.200 0.609 0.000 0.785 14 S HN -0.589 7.802 8.310 0.366 0.139 0.517 15 F N 4.303 124.563 119.950 0.517 0.000 2.325 15 F HA -0.180 4.708 4.527 0.602 0.000 0.299 15 F C 0.869 176.904 175.800 0.391 0.000 1.090 15 F CA 3.094 61.412 58.000 0.530 0.000 1.392 15 F CB 0.290 39.593 39.000 0.505 0.000 1.053 15 F HN 0.182 8.706 8.300 0.704 0.198 0.521 16 E N -1.374 118.937 120.200 0.185 0.000 2.046 16 E HA -0.361 3.914 4.350 -0.124 0.000 0.190 16 E C 1.937 178.558 176.600 0.035 0.000 0.982 16 E CA 2.664 59.077 56.400 0.022 0.000 0.800 16 E CB -0.778 28.971 29.700 0.081 0.000 0.756 16 E HN -0.184 8.340 8.360 0.305 0.019 0.449 17 A N -1.230 121.664 122.820 0.124 0.000 1.986 17 A HA -0.231 4.148 4.320 0.098 0.000 0.220 17 A C 2.296 179.967 177.584 0.146 0.000 1.171 17 A CA 2.702 54.812 52.037 0.122 0.000 0.640 17 A CB -0.673 18.406 19.000 0.132 0.000 0.811 17 A HN -0.706 7.550 8.150 0.177 0.000 0.451 18 F N -0.734 119.199 119.950 -0.028 0.000 2.206 18 F HA -0.257 4.238 4.527 -0.052 0.000 0.298 18 F C 1.059 176.854 175.800 -0.008 0.000 1.090 18 F CA 2.748 60.720 58.000 -0.048 0.000 1.323 18 F CB 0.328 39.224 39.000 -0.172 0.000 1.028 18 F HN -0.465 7.867 8.300 0.263 0.125 0.492 19 K N -2.759 117.451 120.400 -0.316 0.000 2.525 19 K HA -0.199 3.746 4.320 -0.625 0.000 0.192 19 K C 0.621 177.058 176.600 -0.272 0.000 1.029 19 K CA 1.296 57.330 56.287 -0.422 0.000 1.029 19 K CB -0.789 31.485 32.500 -0.377 0.000 0.814 19 K HN -0.521 7.522 8.250 -0.190 0.093 0.503 20 A N -1.389 121.334 122.820 -0.161 0.000 2.072 20 A HA -0.023 4.229 4.320 -0.113 0.000 0.216 20 A C 0.263 177.732 177.584 -0.193 0.000 1.156 20 A CA 1.509 53.478 52.037 -0.113 0.000 0.701 20 A CB 0.415 19.404 19.000 -0.019 0.000 0.816 20 A HN -0.622 7.408 8.150 -0.083 0.070 0.458 21 N N -2.624 115.889 118.700 -0.312 0.000 2.700 21 N HA 0.221 4.712 4.740 -0.415 0.000 0.242 21 N C -0.986 174.064 175.510 -0.767 0.000 1.541 21 N CA -0.270 52.442 53.050 -0.564 0.000 0.764 21 N CB 0.042 38.098 38.487 -0.719 0.000 1.319 21 N HN -0.716 7.479 8.380 -0.257 0.031 0.518 22 I N 3.282 123.497 120.570 -0.590 0.000 2.202 22 I HA -0.037 3.567 4.170 -0.943 0.000 0.242 22 I C -0.945 174.959 176.117 -0.356 0.000 1.091 22 I CA 5.183 66.110 61.300 -0.622 0.000 1.368 22 I CB -1.367 36.327 38.000 -0.510 0.000 1.058 22 I HN 0.379 8.306 8.210 -0.472 0.000 0.410 23 P HA -0.380 3.982 4.420 -0.097 0.000 0.216 23 P C 1.453 178.661 177.300 -0.154 0.000 1.154 23 P CA 3.381 66.382 63.100 -0.166 0.000 0.865 23 P CB -0.544 31.058 31.700 -0.163 0.000 0.789 24 Q N -2.610 117.010 119.800 -0.300 0.000 2.123 24 Q HA -0.205 4.044 4.340 -0.151 0.000 0.196 24 Q C 2.457 178.382 176.000 -0.125 0.000 0.958 24 Q CA 2.943 58.579 55.803 -0.279 0.000 0.841 24 Q CB 0.426 28.864 28.738 -0.499 0.000 0.915 24 Q HN -0.488 7.729 8.270 -0.440 -0.211 0.455 25 Y N -1.525 118.727 120.300 -0.080 0.000 2.439 25 Y HA -0.164 4.395 4.550 0.016 0.000 0.292 25 Y C 2.569 178.526 175.900 0.095 0.000 1.130 25 Y CA 0.761 58.858 58.100 -0.006 0.000 1.254 25 Y CB -0.674 37.762 38.460 -0.040 0.000 1.000 25 Y HN -0.137 7.802 8.280 -0.567 0.000 0.554 26 S N -0.122 115.706 115.700 0.212 0.000 2.368 26 S HA -0.341 4.348 4.470 0.365 0.000 0.225 26 S C 1.338 176.170 174.600 0.387 0.000 1.030 26 S CA 3.865 62.265 58.200 0.334 0.000 0.999 26 S CB -0.887 62.510 63.200 0.328 0.000 0.844 26 S HN 0.472 8.795 8.310 0.066 0.027 0.459 27 V N 1.268 121.331 119.914 0.247 0.000 2.287 27 V HA -0.377 3.891 4.120 0.247 0.000 0.248 27 V C 1.989 178.195 176.094 0.187 0.000 1.053 27 V CA 4.090 66.513 62.300 0.205 0.000 1.027 27 V CB -0.261 31.627 31.823 0.109 0.000 0.646 27 V HN -0.749 7.538 8.190 0.162 0.000 0.447 28 V N -0.259 119.762 119.914 0.177 0.000 2.343 28 V HA -0.454 3.720 4.120 0.091 0.000 0.247 28 V C 1.891 178.065 176.094 0.134 0.000 1.051 28 V CA 3.988 66.370 62.300 0.137 0.000 1.036 28 V CB -0.489 31.419 31.823 0.142 0.000 0.654 28 V HN -0.727 7.578 8.190 0.192 0.000 0.451 29 F N 2.589 122.544 119.950 0.008 0.000 2.051 29 F HA -0.263 4.221 4.527 -0.071 0.000 0.296 29 F C 1.744 177.435 175.800 -0.181 0.000 1.122 29 F CA 3.416 61.346 58.000 -0.116 0.000 1.201 29 F CB 0.152 39.047 39.000 -0.175 0.000 0.978 29 F HN -0.468 7.931 8.300 0.324 0.095 0.472 30 Y N -3.310 116.989 120.300 -0.002 0.000 2.314 30 Y HA -0.320 4.039 4.550 -0.319 0.000 0.293 30 Y C 2.405 178.244 175.900 -0.101 0.000 1.129 30 Y CA 3.125 61.152 58.100 -0.121 0.000 1.201 30 Y CB -0.562 37.931 38.460 0.055 0.000 0.999 30 Y HN 0.415 8.776 8.280 0.135 0.000 0.541 31 T N 1.438 116.044 114.554 0.087 0.000 2.746 31 T HA -0.433 3.947 4.350 0.049 0.000 0.267 31 T C 1.878 176.565 174.700 -0.022 0.000 1.039 31 T CA 4.324 66.448 62.100 0.039 0.000 1.142 31 T CB -0.591 68.305 68.868 0.046 0.000 0.866 31 T HN 0.407 8.611 8.240 0.121 0.109 0.444 32 S N 1.445 117.105 115.700 -0.067 0.000 2.368 32 S HA -0.186 4.246 4.470 -0.063 0.000 0.224 32 S C 1.822 176.340 174.600 -0.137 0.000 1.029 32 S CA 2.942 61.083 58.200 -0.099 0.000 0.988 32 S CB -0.350 62.787 63.200 -0.106 0.000 0.838 32 S HN -0.686 7.587 8.310 -0.061 0.000 0.462 33 I N 1.357 121.793 120.570 -0.225 0.000 2.394 33 I HA -0.404 3.648 4.170 -0.197 0.000 0.251 33 I C 1.699 177.767 176.117 -0.082 0.000 1.136 33 I CA 3.859 65.036 61.300 -0.206 0.000 1.425 33 I CB 0.030 37.831 38.000 -0.332 0.000 1.079 33 I HN -0.475 7.547 8.210 -0.314 0.000 0.425 34 L N -2.793 118.400 121.223 -0.050 0.000 2.341 34 L HA -0.178 4.304 4.340 -0.003 -0.143 0.214 34 L C 2.056 178.916 176.870 -0.017 0.000 1.115 34 L CA 1.697 56.528 54.840 -0.014 0.000 0.820 34 L CB -0.279 41.781 42.059 0.001 0.000 0.944 34 L HN -0.512 7.668 8.230 -0.056 0.017 0.452 35 E N -1.028 119.157 120.200 -0.026 0.000 2.107 35 E HA -0.265 4.077 4.350 -0.014 0.000 0.191 35 E C 1.323 177.911 176.600 -0.019 0.000 0.982 35 E CA 2.529 58.917 56.400 -0.020 0.000 0.809 35 E CB -0.022 29.664 29.700 -0.023 0.000 0.756 35 E HN -0.629 7.573 8.360 -0.039 0.135 0.459 36 K N -4.222 116.162 120.400 -0.026 0.000 2.308 36 K HA 0.090 4.401 4.320 -0.015 0.000 0.197 36 K C -0.170 176.423 176.600 -0.012 0.000 1.049 36 K CA 0.064 56.339 56.287 -0.020 0.000 0.991 36 K CB 1.183 33.666 32.500 -0.028 0.000 0.836 36 K HN -0.699 7.528 8.250 -0.039 0.000 0.500 37 A N 0.380 123.192 122.820 -0.012 0.000 3.258 37 A HA 0.528 4.849 4.320 0.001 0.000 0.318 37 A C -1.954 175.633 177.584 0.005 0.000 0.990 37 A CA -2.443 49.594 52.037 0.001 0.000 0.885 37 A CB -0.374 18.633 19.000 0.011 0.000 1.090 37 A HN -0.337 7.701 8.150 -0.021 0.100 0.479 38 P HA -0.163 4.367 4.420 -0.002 -0.111 0.223 38 P C 0.753 178.050 177.300 -0.005 0.000 1.144 38 P CA 2.050 65.148 63.100 -0.004 0.000 0.783 38 P CB 0.043 31.739 31.700 -0.007 0.000 0.771 39 A N -2.001 120.815 122.820 -0.007 0.000 2.125 39 A HA -0.240 4.065 4.320 -0.026 0.000 0.219 39 A C 1.442 179.010 177.584 -0.026 0.000 1.156 39 A CA 1.593 53.618 52.037 -0.020 0.000 0.671 39 A CB -1.267 17.719 19.000 -0.022 0.000 0.794 39 A HN -0.006 8.099 8.150 -0.004 0.043 0.459 40 A N -1.515 121.315 122.820 0.017 0.000 2.131 40 A HA -0.312 4.056 4.320 0.080 0.000 0.220 40 A C 1.562 179.168 177.584 0.038 0.000 1.158 40 A CA 2.787 54.879 52.037 0.092 0.000 0.665 40 A CB -0.772 18.337 19.000 0.182 0.000 0.795 40 A HN 0.530 8.519 8.150 0.026 0.177 0.460 41 K N -3.370 117.018 120.400 -0.020 0.000 2.217 41 K HA -0.195 4.085 4.320 -0.068 0.000 0.202 41 K C 1.853 178.398 176.600 -0.091 0.000 1.051 41 K CA 2.853 59.107 56.287 -0.056 0.000 0.952 41 K CB -0.234 32.239 32.500 -0.045 0.000 0.736 41 K HN -0.569 7.619 8.250 -0.017 0.052 0.453 42 D N -0.942 119.398 120.400 -0.101 0.000 2.354 42 D HA -0.046 4.534 4.640 -0.100 0.000 0.209 42 D C 0.534 176.718 176.300 -0.195 0.000 1.015 42 D CA 2.345 56.273 54.000 -0.120 0.000 0.867 42 D CB 0.289 41.034 40.800 -0.091 0.000 0.933 42 D HN -0.028 8.151 8.370 -0.084 0.140 0.520 43 L N -2.801 118.236 121.223 -0.310 0.000 2.269 43 L HA -0.025 4.062 4.340 -0.422 0.000 0.200 43 L C 0.190 176.633 176.870 -0.712 0.000 1.069 43 L CA 1.262 55.751 54.840 -0.585 0.000 0.804 43 L CB 0.841 42.373 42.059 -0.879 0.000 0.987 43 L HN -0.935 6.982 8.230 -0.264 0.155 0.468 44 F N -1.029 118.783 119.950 -0.230 0.000 2.313 44 F HA 0.210 4.529 4.527 -0.345 0.000 0.369 44 F C 0.867 176.362 175.800 -0.509 0.000 1.109 44 F CA -1.589 56.121 58.000 -0.482 0.000 1.132 44 F CB -0.834 37.705 39.000 -0.769 0.000 1.291 44 F HN -0.143 7.929 8.300 -0.380 0.000 0.496 45 S N 6.523 122.126 115.700 -0.163 0.000 2.402 45 S HA -0.379 4.049 4.470 -0.069 0.000 0.233 45 S C 1.138 175.714 174.600 -0.040 0.000 1.030 45 S CA 3.034 61.198 58.200 -0.059 0.000 1.003 45 S CB 0.026 63.256 63.200 0.051 0.000 0.813 45 S HN 0.520 8.786 8.310 -0.074 0.000 0.477 46 F N -3.804 116.110 119.950 -0.060 0.000 2.797 46 F HA 0.161 4.637 4.527 -0.084 0.000 0.302 46 F C -0.950 174.782 175.800 -0.113 0.000 1.130 46 F CA -0.801 57.133 58.000 -0.110 0.000 1.387 46 F CB -1.199 37.686 39.000 -0.192 0.000 1.107 46 F HN -0.421 7.627 8.300 -0.370 0.030 0.577 47 L N -2.106 118.904 121.223 -0.355 0.000 2.906 47 L HA 0.499 4.918 4.340 -0.147 -0.167 0.255 47 L C 0.947 177.748 176.870 -0.114 0.000 1.166 47 L CA -1.651 53.050 54.840 -0.232 0.000 0.977 47 L CB 0.193 42.064 42.059 -0.314 0.000 1.313 47 L HN 0.127 7.928 8.230 -0.409 0.183 0.549 48 A N 1.621 124.384 122.820 -0.095 0.000 1.903 48 A HA -0.274 4.149 4.320 -0.064 -0.142 0.219 48 A C 0.367 177.929 177.584 -0.037 0.000 1.191 48 A CA 2.646 54.648 52.037 -0.058 0.000 0.638 48 A CB -0.054 18.922 19.000 -0.040 0.000 0.823 48 A HN -0.700 7.322 8.150 -0.107 0.064 0.451 49 N N -2.199 116.485 118.700 -0.026 0.000 2.699 49 N HA 0.040 4.771 4.740 -0.015 0.000 0.317 49 N C -1.135 174.369 175.510 -0.010 0.000 1.661 49 N CA -0.688 52.354 53.050 -0.015 0.000 0.979 49 N CB -0.530 37.952 38.487 -0.008 0.000 1.329 49 N HN -0.223 8.140 8.380 -0.024 0.002 0.497 50 G N -1.061 107.729 108.800 -0.016 0.000 2.760 50 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.246 50 G HA3 -0.307 3.653 3.960 0.000 0.000 0.246 50 G C -1.371 173.529 174.900 -0.001 0.000 1.359 50 G CA -0.627 44.469 45.100 -0.006 0.000 0.861 50 G HN -0.537 7.682 8.290 -0.025 0.056 0.541 51 V N 0.644 120.570 119.914 0.019 0.000 2.341 51 V HA -0.107 4.031 4.120 0.029 0.000 0.248 51 V C -0.619 175.498 176.094 0.037 0.000 1.107 51 V CA -0.030 62.295 62.300 0.042 0.000 1.069 51 V CB -1.173 30.702 31.823 0.087 0.000 1.177 51 V HN 0.063 8.267 8.190 0.023 0.000 0.492 52 D N 8.800 129.219 120.400 0.032 0.000 2.365 52 D HA 0.306 4.958 4.640 0.020 0.000 0.237 52 D C -0.596 175.719 176.300 0.026 0.000 1.190 52 D CA -3.244 50.773 54.000 0.027 0.000 0.867 52 D CB 2.124 42.940 40.800 0.027 0.000 1.050 52 D HN -0.245 8.143 8.370 0.030 0.000 0.491 53 P HA 0.129 4.560 4.420 0.019 0.000 0.249 53 P C -0.627 176.670 177.300 -0.005 0.000 1.229 53 P CA 0.226 63.333 63.100 0.011 0.000 0.788 53 P CB 0.383 32.088 31.700 0.009 0.000 1.072 54 T N -3.725 110.827 114.554 -0.004 0.000 3.069 54 T HA -0.071 4.271 4.350 -0.015 0.000 0.252 54 T C 0.196 174.888 174.700 -0.013 0.000 1.053 54 T CA -0.750 61.344 62.100 -0.010 0.000 0.964 54 T CB 0.291 69.156 68.868 -0.006 0.000 1.005 54 T HN -0.495 7.947 8.240 0.003 -0.200 0.532 55 N N 3.666 122.357 118.700 -0.016 0.000 2.422 55 N HA 0.345 5.071 4.740 -0.023 0.000 0.266 55 N C -0.902 174.565 175.510 -0.071 0.000 1.007 55 N CA -3.040 49.991 53.050 -0.032 0.000 0.941 55 N CB 2.074 40.557 38.487 -0.006 0.000 1.115 55 N HN -0.743 7.573 8.380 -0.010 0.058 0.492 56 P HA 0.016 4.402 4.420 -0.057 0.000 0.226 56 P C 0.685 177.917 177.300 -0.114 0.000 1.153 56 P CA 1.367 64.426 63.100 -0.069 0.000 0.777 56 P CB 0.648 32.324 31.700 -0.041 0.000 0.794 57 K N -2.186 118.087 120.400 -0.212 0.000 2.217 57 K HA -0.196 4.019 4.320 -0.175 0.000 0.202 57 K C 2.073 178.241 176.600 -0.719 0.000 1.051 57 K CA 2.735 58.772 56.287 -0.417 0.000 0.952 57 K CB -0.310 31.796 32.500 -0.657 0.000 0.736 57 K HN 0.143 8.614 8.250 -0.186 -0.333 0.453 58 L N -0.106 120.783 121.223 -0.556 0.000 1.976 58 L HA -0.301 3.571 4.340 -0.781 0.000 0.209 58 L C 1.067 177.934 176.870 -0.004 0.000 1.071 58 L CA 4.021 58.624 54.840 -0.394 0.000 0.746 58 L CB -0.064 41.926 42.059 -0.115 0.000 0.890 58 L HN -0.330 7.567 8.230 -0.347 0.125 0.432 59 T N -2.523 112.041 114.554 0.017 0.000 2.867 59 T HA -0.194 4.250 4.350 0.157 0.000 0.268 59 T C 2.258 177.018 174.700 0.101 0.000 1.057 59 T CA 3.275 65.425 62.100 0.082 0.000 1.136 59 T CB -0.955 67.914 68.868 0.001 0.000 0.874 59 T HN -0.303 7.913 8.240 -0.041 0.000 0.466 60 G N 1.507 110.339 108.800 0.055 0.000 2.404 60 G HA2 -0.290 3.709 3.960 0.065 0.000 0.215 60 G HA3 -0.290 3.697 3.960 0.044 0.000 0.215 60 G C 0.953 175.930 174.900 0.127 0.000 1.174 60 G CA 1.808 46.951 45.100 0.072 0.000 0.780 60 G HN -0.454 7.816 8.290 -0.011 0.014 0.537 61 H N 2.647 121.727 119.070 0.016 0.000 2.353 61 H HA -0.307 4.336 4.556 0.143 0.000 0.300 61 H C 2.185 177.706 175.328 0.321 0.000 1.090 61 H CA 3.520 59.657 56.048 0.148 0.000 1.327 61 H CB 0.338 30.145 29.762 0.075 0.000 1.383 61 H HN -0.195 8.201 8.280 0.193 0.000 0.508 62 A N -1.102 122.031 122.820 0.522 0.000 1.865 62 A HA -0.335 4.228 4.320 0.405 0.000 0.217 62 A C 1.686 179.508 177.584 0.397 0.000 1.191 62 A CA 3.413 55.719 52.037 0.448 0.000 0.623 62 A CB -0.829 18.443 19.000 0.453 0.000 0.826 62 A HN -0.130 8.317 8.150 0.495 0.000 0.444 63 E N -1.491 118.928 120.200 0.364 0.000 2.051 63 E HA -0.373 4.356 4.350 0.632 0.000 0.192 63 E C 2.142 178.968 176.600 0.378 0.000 0.991 63 E CA 3.115 59.767 56.400 0.421 0.000 0.799 63 E CB -0.132 29.724 29.700 0.259 0.000 0.748 63 E HN -0.430 8.107 8.360 0.296 0.000 0.449 64 K N -0.785 119.760 120.400 0.241 0.000 2.152 64 K HA -0.272 4.148 4.320 0.166 0.000 0.206 64 K C 2.393 179.089 176.600 0.160 0.000 1.048 64 K CA 2.998 59.384 56.287 0.164 0.000 0.933 64 K CB -0.062 32.478 32.500 0.066 0.000 0.721 64 K HN -0.424 7.946 8.250 0.201 0.000 0.447 65 L N -0.862 120.476 121.223 0.191 0.000 2.072 65 L HA -0.296 4.095 4.340 0.085 0.000 0.205 65 L C 1.843 178.725 176.870 0.020 0.000 1.079 65 L CA 3.070 57.975 54.840 0.109 0.000 0.752 65 L CB 0.015 42.143 42.059 0.116 0.000 0.906 65 L HN -0.629 7.646 8.230 0.242 0.101 0.436 66 F N -1.341 118.574 119.950 -0.059 0.000 2.134 66 F HA -0.446 3.981 4.527 -0.167 0.000 0.299 66 F C 1.696 177.425 175.800 -0.118 0.000 1.097 66 F CA 4.191 62.137 58.000 -0.091 0.000 1.264 66 F CB -0.759 38.103 39.000 -0.230 0.000 1.001 66 F HN -0.113 8.465 8.300 0.464 0.000 0.479 67 A N -0.212 122.705 122.820 0.162 0.000 1.883 67 A HA -0.330 3.639 4.320 -0.586 0.000 0.217 67 A C 1.869 179.352 177.584 -0.169 0.000 1.186 67 A CA 3.204 55.181 52.037 -0.100 0.000 0.624 67 A CB -0.911 18.207 19.000 0.197 0.000 0.822 67 A HN 0.602 8.872 8.150 0.378 0.107 0.444 68 L N -1.785 119.401 121.223 -0.061 0.000 2.017 68 L HA -0.310 3.989 4.340 -0.068 0.000 0.208 68 L C 2.082 178.877 176.870 -0.125 0.000 1.073 68 L CA 2.930 57.726 54.840 -0.074 0.000 0.745 68 L CB -0.193 41.849 42.059 -0.028 0.000 0.894 68 L HN -0.487 7.748 8.230 0.009 0.000 0.432 69 V N -0.901 118.941 119.914 -0.119 0.000 2.343 69 V HA -0.485 3.561 4.120 -0.124 0.000 0.247 69 V C 1.980 177.963 176.094 -0.185 0.000 1.051 69 V CA 4.352 66.593 62.300 -0.100 0.000 1.036 69 V CB -0.725 31.108 31.823 0.018 0.000 0.654 69 V HN -0.435 7.693 8.190 -0.103 0.000 0.451 70 R N -0.555 119.782 120.500 -0.272 0.000 2.096 70 R HA -0.446 3.588 4.340 -0.509 0.000 0.235 70 R C 1.667 177.779 176.300 -0.314 0.000 1.127 70 R CA 3.190 59.026 56.100 -0.439 0.000 0.968 70 R CB -0.467 29.362 30.300 -0.785 0.000 0.861 70 R HN 0.155 8.187 8.270 -0.282 0.069 0.440 71 D N -1.628 118.623 120.400 -0.249 0.000 2.149 71 D HA -0.247 4.308 4.640 -0.143 0.000 0.198 71 D C 2.214 178.407 176.300 -0.178 0.000 0.990 71 D CA 3.328 57.227 54.000 -0.168 0.000 0.839 71 D CB -0.086 40.644 40.800 -0.118 0.000 0.948 71 D HN 0.046 8.072 8.370 -0.256 0.190 0.460 72 S N 0.210 115.784 115.700 -0.210 0.000 2.356 72 S HA -0.428 3.921 4.470 -0.203 0.000 0.223 72 S C 1.947 176.334 174.600 -0.355 0.000 1.032 72 S CA 3.274 61.327 58.200 -0.245 0.000 1.005 72 S CB -0.277 62.777 63.200 -0.243 0.000 0.867 72 S HN -0.113 7.958 8.310 -0.206 0.116 0.449 73 A N 0.505 123.064 122.820 -0.435 0.000 1.940 73 A HA -0.335 3.211 4.320 -1.291 0.000 0.219 73 A C 2.081 179.481 177.584 -0.306 0.000 1.176 73 A CA 2.901 54.549 52.037 -0.649 0.000 0.631 73 A CB -0.711 18.056 19.000 -0.389 0.000 0.814 73 A HN -0.347 7.580 8.150 -0.371 0.000 0.446 74 G N -2.734 105.961 108.800 -0.175 0.000 2.408 74 G HA2 -0.354 3.696 3.960 -0.011 0.000 0.217 74 G HA3 -0.354 3.562 3.960 -0.073 0.000 0.217 74 G C 1.540 176.393 174.900 -0.078 0.000 1.150 74 G CA 1.645 46.700 45.100 -0.075 0.000 0.776 74 G HN -0.336 7.721 8.290 -0.204 0.111 0.542 75 Q N 2.114 121.837 119.800 -0.128 0.000 2.172 75 Q HA -0.246 4.050 4.340 -0.073 0.000 0.200 75 Q C 2.521 178.455 176.000 -0.109 0.000 0.964 75 Q CA 3.149 58.888 55.803 -0.108 0.000 0.855 75 Q CB -0.004 28.662 28.738 -0.120 0.000 0.918 75 Q HN -0.420 7.639 8.270 -0.170 0.109 0.444 76 L N -1.272 119.842 121.223 -0.183 0.000 2.131 76 L HA -0.240 4.181 4.340 -0.111 -0.147 0.206 76 L C 2.116 178.996 176.870 0.018 0.000 1.087 76 L CA 2.713 57.460 54.840 -0.155 0.000 0.767 76 L CB -0.290 41.519 42.059 -0.417 0.000 0.917 76 L HN 0.153 8.101 8.230 -0.277 0.116 0.441 77 K N -0.053 120.400 120.400 0.090 0.000 2.026 77 K HA -0.248 4.414 4.320 0.237 -0.200 0.208 77 K C 1.676 178.312 176.600 0.061 0.000 1.048 77 K CA 2.701 59.092 56.287 0.173 0.000 0.929 77 K CB 0.167 32.774 32.500 0.178 0.000 0.713 77 K HN -0.055 8.015 8.250 0.006 0.184 0.439 78 A N -1.529 121.304 122.820 0.021 0.000 1.841 78 A HA -0.044 4.281 4.320 0.008 0.000 0.214 78 A C 1.547 179.130 177.584 -0.003 0.000 1.195 78 A CA 2.241 54.280 52.037 0.003 0.000 0.611 78 A CB 0.499 19.492 19.000 -0.011 0.000 0.835 78 A HN 0.178 8.216 8.150 0.007 0.117 0.443 79 S N -5.393 110.298 115.700 -0.015 0.000 2.559 79 S HA 0.110 4.573 4.470 -0.012 0.000 0.226 79 S C 0.180 174.769 174.600 -0.019 0.000 1.030 79 S CA 0.232 58.421 58.200 -0.018 0.000 0.956 79 S CB 2.268 65.452 63.200 -0.027 0.000 0.900 79 S HN 0.044 8.213 8.310 -0.027 0.124 0.510 80 G N 1.440 110.227 108.800 -0.021 0.000 2.160 80 G HA2 -0.281 3.825 3.960 -0.013 0.000 0.251 80 G HA3 -0.281 3.726 3.960 -0.004 -0.049 0.251 80 G C -0.818 174.055 174.900 -0.045 0.000 1.008 80 G CA 0.931 46.019 45.100 -0.020 0.000 0.724 80 G HN -0.470 7.686 8.290 -0.023 0.120 0.514 81 T N -1.162 113.356 114.554 -0.061 0.000 2.916 81 T HA 0.267 4.574 4.350 -0.072 0.000 0.305 81 T C -1.842 172.804 174.700 -0.089 0.000 1.119 81 T CA -1.496 60.562 62.100 -0.069 0.000 1.008 81 T CB 2.323 71.162 68.868 -0.049 0.000 1.129 81 T HN -0.938 7.228 8.240 -0.063 0.036 0.480 82 V N 5.723 125.579 119.914 -0.097 0.000 2.604 82 V HA 0.283 4.538 4.120 -0.109 -0.200 0.305 82 V C -1.616 174.429 176.094 -0.082 0.000 1.043 82 V CA -2.446 59.790 62.300 -0.107 0.000 0.888 82 V CB 2.486 34.223 31.823 -0.144 0.000 0.995 82 V HN 0.180 8.315 8.190 -0.091 0.000 0.429 83 V N 8.842 128.713 119.914 -0.071 0.000 2.443 83 V HA 0.149 4.240 4.120 -0.047 0.000 0.293 83 V C -1.321 174.746 176.094 -0.044 0.000 1.021 83 V CA -1.216 61.054 62.300 -0.051 0.000 0.848 83 V CB 2.038 33.838 31.823 -0.039 0.000 0.998 83 V HN 0.473 8.943 8.190 -0.077 -0.326 0.424 84 A N 7.370 130.168 122.820 -0.035 0.000 2.301 84 A HA 0.163 4.470 4.320 -0.022 0.000 0.298 84 A C -0.869 176.717 177.584 0.003 0.000 1.185 84 A CA -0.833 51.194 52.037 -0.017 0.000 0.830 84 A CB 0.999 19.991 19.000 -0.012 0.000 1.112 84 A HN 0.080 8.207 8.150 -0.037 0.000 0.508 85 D N 2.202 122.609 120.400 0.013 0.000 2.364 85 D HA -0.182 4.465 4.640 0.011 0.000 0.236 85 D C 1.226 177.544 176.300 0.030 0.000 1.221 85 D CA 0.084 54.096 54.000 0.019 0.000 0.891 85 D CB 1.643 42.457 40.800 0.023 0.000 1.190 85 D HN 0.030 8.407 8.370 0.012 0.000 0.449 86 A N 2.952 125.787 122.820 0.024 0.000 1.873 86 A HA -0.295 4.040 4.320 0.025 0.000 0.218 86 A C 1.840 179.445 177.584 0.036 0.000 1.193 86 A CA 2.906 54.959 52.037 0.026 0.000 0.629 86 A CB -0.127 18.885 19.000 0.019 0.000 0.826 86 A HN 0.444 8.605 8.150 0.018 0.000 0.447 87 A N -2.968 119.873 122.820 0.035 0.000 2.014 87 A HA -0.107 4.229 4.320 0.028 0.000 0.218 87 A C 1.577 179.193 177.584 0.055 0.000 1.163 87 A CA 2.254 54.312 52.037 0.035 0.000 0.652 87 A CB -0.329 18.688 19.000 0.028 0.000 0.808 87 A HN -0.138 8.351 8.150 0.030 -0.320 0.449 88 L N -1.609 119.664 121.223 0.084 0.000 2.072 88 L HA -0.168 4.274 4.340 0.172 0.000 0.205 88 L C 1.739 178.767 176.870 0.264 0.000 1.079 88 L CA 2.175 57.113 54.840 0.163 0.000 0.752 88 L CB -0.255 41.880 42.059 0.127 0.000 0.906 88 L HN -0.499 7.642 8.230 0.067 0.130 0.436 89 G N -3.950 104.948 108.800 0.164 0.000 2.464 89 G HA2 -0.226 3.871 3.960 0.228 0.000 0.217 89 G HA3 -0.226 3.797 3.960 0.105 0.000 0.217 89 G C 0.592 175.578 174.900 0.144 0.000 1.138 89 G CA 1.761 46.962 45.100 0.168 0.000 0.793 89 G HN -0.222 8.130 8.290 0.104 0.000 0.539 90 S N 0.227 115.979 115.700 0.086 0.000 2.446 90 S HA -0.079 4.422 4.470 0.051 0.000 0.225 90 S C 2.069 176.674 174.600 0.008 0.000 1.016 90 S CA 1.694 59.921 58.200 0.045 0.000 0.943 90 S CB 0.755 63.972 63.200 0.027 0.000 0.786 90 S HN -0.632 7.617 8.310 0.076 0.107 0.508 91 V N 3.266 123.149 119.914 -0.051 0.000 2.719 91 V HA -0.243 3.815 4.120 -0.103 0.000 0.252 91 V C 0.368 176.322 176.094 -0.234 0.000 1.065 91 V CA 1.715 63.908 62.300 -0.177 0.000 1.086 91 V CB 0.079 31.741 31.823 -0.268 0.000 0.700 91 V HN -0.738 7.435 8.190 -0.029 0.000 0.467 92 H N -1.580 117.522 119.070 0.053 0.000 2.536 92 H HA 0.061 4.636 4.556 0.032 0.000 0.276 92 H C -0.305 175.060 175.328 0.062 0.000 1.019 92 H CA 0.062 56.143 56.048 0.055 0.000 1.159 92 H CB -0.875 28.940 29.762 0.088 0.000 1.373 92 H HN -0.660 7.617 8.280 0.021 0.016 0.584 93 A N -1.555 121.332 122.820 0.111 0.000 2.119 93 A HA -0.002 4.381 4.320 0.106 0.000 0.216 93 A C -0.001 177.616 177.584 0.055 0.000 1.152 93 A CA 0.345 52.432 52.037 0.083 0.000 0.708 93 A CB 0.531 19.564 19.000 0.054 0.000 0.805 93 A HN -0.636 7.459 8.150 0.059 0.091 0.460 94 Q N -1.373 118.446 119.800 0.031 0.000 2.524 94 Q HA -0.072 4.271 4.340 0.004 0.000 0.246 94 Q C 0.975 176.986 176.000 0.018 0.000 1.063 94 Q CA -0.199 55.608 55.803 0.007 0.000 0.945 94 Q CB 0.418 29.140 28.738 -0.027 0.000 1.292 94 Q HN -0.786 7.464 8.270 0.018 0.031 0.518 95 K N -0.340 120.063 120.400 0.004 0.000 2.283 95 K HA -0.253 4.081 4.320 0.023 0.000 0.202 95 K C 0.593 177.196 176.600 0.005 0.000 1.048 95 K CA 2.210 58.503 56.287 0.009 0.000 0.948 95 K CB -0.568 31.932 32.500 -0.000 0.000 0.742 95 K HN 0.512 8.759 8.250 -0.006 0.000 0.458 96 A N -1.489 121.321 122.820 -0.016 0.000 2.119 96 A HA -0.002 4.303 4.320 -0.025 0.000 0.217 96 A C -0.223 177.354 177.584 -0.011 0.000 1.153 96 A CA 0.830 52.849 52.037 -0.030 0.000 0.692 96 A CB 0.019 18.970 19.000 -0.081 0.000 0.799 96 A HN 0.133 8.237 8.150 -0.028 0.029 0.458 97 V N 1.236 121.158 119.914 0.014 0.000 2.356 97 V HA -0.022 4.072 4.120 -0.042 0.000 0.258 97 V C -0.992 175.154 176.094 0.087 0.000 1.065 97 V CA -0.262 62.051 62.300 0.021 0.000 0.935 97 V CB -1.120 30.748 31.823 0.075 0.000 1.061 97 V HN -0.771 7.394 8.190 0.022 0.038 0.484 98 T N 4.451 119.058 114.554 0.087 0.000 2.888 98 T HA 0.235 4.698 4.350 0.188 0.000 0.288 98 T C 0.041 174.928 174.700 0.312 0.000 1.063 98 T CA -2.481 59.722 62.100 0.170 0.000 1.010 98 T CB 3.248 72.175 68.868 0.099 0.000 1.214 98 T HN -0.487 7.769 8.240 0.027 0.000 0.533 99 D N 0.810 121.376 120.400 0.278 0.000 2.123 99 D HA -0.102 4.784 4.640 0.411 0.000 0.196 99 D C 0.535 176.990 176.300 0.258 0.000 0.992 99 D CA 4.408 58.581 54.000 0.287 0.000 0.833 99 D CB -2.199 38.678 40.800 0.129 0.000 0.954 99 D HN 0.462 8.946 8.370 0.189 0.000 0.455 100 P HA -0.109 4.376 4.420 0.108 0.000 0.218 100 P C 1.235 178.606 177.300 0.118 0.000 1.149 100 P CA 2.281 65.452 63.100 0.118 0.000 0.817 100 P CB -0.172 31.573 31.700 0.076 0.000 0.785 101 Q N -2.629 117.239 119.800 0.114 0.000 2.230 101 Q HA -0.205 4.161 4.340 0.044 0.000 0.202 101 Q C 2.514 178.552 176.000 0.063 0.000 0.963 101 Q CA 2.132 57.965 55.803 0.050 0.000 0.866 101 Q CB -0.835 27.901 28.738 -0.002 0.000 0.931 101 Q HN -0.613 7.617 8.270 0.127 0.116 0.452 102 F N 0.601 120.624 119.950 0.121 0.000 2.171 102 F HA -0.259 4.421 4.527 0.254 0.000 0.300 102 F C 2.601 178.504 175.800 0.172 0.000 1.090 102 F CA 4.040 62.158 58.000 0.197 0.000 1.293 102 F CB -0.244 38.862 39.000 0.176 0.000 1.013 102 F HN -0.298 8.094 8.300 0.350 0.117 0.486 103 V N -2.145 117.924 119.914 0.258 0.000 2.591 103 V HA -0.359 3.809 4.120 0.079 0.000 0.249 103 V C 1.729 177.836 176.094 0.021 0.000 1.053 103 V CA 2.884 65.247 62.300 0.106 0.000 1.068 103 V CB -1.138 30.739 31.823 0.091 0.000 0.689 103 V HN -0.609 7.633 8.190 0.257 0.103 0.462 104 V N 1.509 121.443 119.914 0.033 0.000 2.427 104 V HA -0.252 3.851 4.120 -0.029 0.000 0.248 104 V C 2.747 178.806 176.094 -0.059 0.000 1.051 104 V CA 3.303 65.592 62.300 -0.018 0.000 1.048 104 V CB -0.953 30.864 31.823 -0.009 0.000 0.666 104 V HN -0.552 7.572 8.190 0.070 0.108 0.456 105 V N 0.309 120.213 119.914 -0.016 0.000 2.453 105 V HA -0.462 3.606 4.120 -0.087 0.000 0.247 105 V C 1.526 177.554 176.094 -0.110 0.000 1.048 105 V CA 4.362 66.662 62.300 0.001 0.000 1.049 105 V CB -0.690 31.224 31.823 0.153 0.000 0.672 105 V HN 0.175 8.393 8.190 0.046 0.000 0.457 106 K N 0.375 120.559 120.400 -0.360 0.000 2.002 106 K HA -0.416 3.170 4.320 -1.223 0.000 0.209 106 K C 1.886 178.301 176.600 -0.309 0.000 1.048 106 K CA 3.861 59.696 56.287 -0.752 0.000 0.930 106 K CB -0.236 31.805 32.500 -0.765 0.000 0.714 106 K HN -0.114 8.022 8.250 -0.191 0.000 0.438 107 E N -1.199 118.900 120.200 -0.167 0.000 2.058 107 E HA -0.479 3.830 4.350 -0.069 0.000 0.194 107 E C 2.156 178.714 176.600 -0.071 0.000 0.997 107 E CA 3.025 59.372 56.400 -0.088 0.000 0.801 107 E CB -0.245 29.421 29.700 -0.057 0.000 0.746 107 E HN 0.032 8.195 8.360 -0.142 0.112 0.450 108 A N -0.021 122.754 122.820 -0.075 0.000 1.873 108 A HA -0.238 4.042 4.320 -0.067 0.000 0.218 108 A C 2.383 180.052 177.584 0.141 0.000 1.193 108 A CA 2.867 54.877 52.037 -0.045 0.000 0.629 108 A CB -0.464 18.371 19.000 -0.276 0.000 0.826 108 A HN -0.444 7.645 8.150 -0.101 0.000 0.447 109 L N -0.964 120.370 121.223 0.184 0.000 2.013 109 L HA -0.463 4.003 4.340 0.211 0.000 0.212 109 L C 1.873 178.681 176.870 -0.103 0.000 1.073 109 L CA 3.188 58.040 54.840 0.021 0.000 0.753 109 L CB 0.130 42.006 42.059 -0.304 0.000 0.890 109 L HN -0.259 8.054 8.230 0.137 0.000 0.432 110 L N -4.910 116.253 121.223 -0.101 0.000 2.191 110 L HA -0.377 3.939 4.340 -0.039 0.000 0.212 110 L C 2.126 178.882 176.870 -0.189 0.000 1.103 110 L CA 2.671 57.490 54.840 -0.035 0.000 0.769 110 L CB -0.718 41.413 42.059 0.119 0.000 0.908 110 L HN -0.187 7.984 8.230 -0.098 0.000 0.438 111 K N -1.631 118.674 120.400 -0.159 0.000 2.305 111 K HA -0.174 3.926 4.320 -0.366 0.000 0.199 111 K C 1.893 178.378 176.600 -0.193 0.000 1.047 111 K CA 2.746 58.900 56.287 -0.222 0.000 0.976 111 K CB -0.232 32.195 32.500 -0.122 0.000 0.765 111 K HN -0.378 7.694 8.250 -0.078 0.131 0.474 112 T N 2.221 116.722 114.554 -0.088 0.000 2.937 112 T HA -0.162 4.166 4.350 -0.036 0.000 0.260 112 T C 1.488 176.042 174.700 -0.242 0.000 1.051 112 T CA 4.529 66.592 62.100 -0.063 0.000 1.141 112 T CB 0.007 68.950 68.868 0.124 0.000 0.879 112 T HN -0.455 7.600 8.240 -0.031 0.167 0.459 113 I N 1.353 121.766 120.570 -0.261 0.000 2.353 113 I HA -0.347 3.662 4.170 -0.269 0.000 0.248 113 I C 1.164 177.150 176.117 -0.218 0.000 1.119 113 I CA 1.518 62.659 61.300 -0.264 0.000 1.417 113 I CB -1.236 36.558 38.000 -0.342 0.000 1.078 113 I HN -0.171 7.902 8.210 -0.229 0.000 0.421 114 K N 0.566 120.659 120.400 -0.512 0.000 2.032 114 K HA -0.450 3.280 4.320 -0.983 0.000 0.209 114 K C 2.083 178.419 176.600 -0.440 0.000 1.048 114 K CA 4.003 59.757 56.287 -0.888 0.000 0.927 114 K CB -0.193 31.505 32.500 -1.337 0.000 0.712 114 K HN -0.082 7.843 8.250 -0.541 0.000 0.441 115 A N -2.969 119.633 122.820 -0.363 0.000 2.014 115 A HA -0.101 4.109 4.320 -0.183 0.000 0.218 115 A C 1.772 179.178 177.584 -0.296 0.000 1.163 115 A CA 2.476 54.369 52.037 -0.240 0.000 0.652 115 A CB -0.812 18.099 19.000 -0.148 0.000 0.808 115 A HN -0.507 7.419 8.150 -0.374 0.000 0.449 116 A N -3.326 119.191 122.820 -0.505 0.000 1.929 116 A HA -0.161 3.534 4.320 -1.042 0.000 0.216 116 A C 0.925 178.407 177.584 -0.170 0.000 1.176 116 A CA 2.446 54.097 52.037 -0.643 0.000 0.628 116 A CB 0.201 18.804 19.000 -0.662 0.000 0.816 116 A HN -0.650 7.095 8.150 -0.460 0.129 0.444 117 V N -7.159 112.724 119.914 -0.051 0.000 3.125 117 V HA -0.066 4.102 4.120 0.079 0.000 0.249 117 V C 1.293 177.435 176.094 0.080 0.000 1.113 117 V CA 0.195 62.543 62.300 0.080 0.000 1.106 117 V CB 1.026 32.972 31.823 0.205 0.000 0.768 117 V HN -0.365 7.784 8.190 -0.068 0.000 0.468 118 G N 1.748 110.565 108.800 0.029 0.000 2.793 118 G HA2 -0.602 3.392 3.960 -0.033 0.000 0.334 118 G HA3 -0.602 3.373 3.960 0.024 0.000 0.334 118 G C 1.298 176.258 174.900 0.100 0.000 1.186 118 G CA 2.078 47.193 45.100 0.026 0.000 0.960 118 G HN 0.487 8.641 8.290 -0.042 0.111 0.562 119 D N 5.143 125.597 120.400 0.090 0.000 2.123 119 D HA -0.108 4.587 4.640 0.091 0.000 0.196 119 D C 0.889 177.266 176.300 0.128 0.000 0.992 119 D CA 1.906 55.964 54.000 0.097 0.000 0.833 119 D CB -0.220 40.622 40.800 0.069 0.000 0.954 119 D HN -0.014 8.397 8.370 0.069 0.000 0.455 120 K N -4.167 116.317 120.400 0.139 0.000 2.487 120 K HA 0.013 4.394 4.320 0.102 0.000 0.192 120 K C -0.174 176.544 176.600 0.196 0.000 1.027 120 K CA -0.388 55.982 56.287 0.137 0.000 1.054 120 K CB -0.057 32.515 32.500 0.119 0.000 0.824 120 K HN -0.466 7.861 8.250 0.129 0.000 0.510 121 W N 0.671 121.990 121.300 0.031 0.000 2.160 121 W HA -0.227 4.462 4.660 0.048 0.000 0.352 121 W C -1.183 175.358 176.519 0.036 0.000 1.288 121 W CA 1.467 58.832 57.345 0.034 0.000 1.279 121 W CB 0.692 30.163 29.460 0.018 0.000 1.181 121 W HN -0.664 7.558 8.180 0.357 0.173 0.593 122 S N 2.334 117.658 115.700 -0.628 0.000 2.615 122 S HA 0.190 4.480 4.470 -0.300 0.000 0.268 122 S C -1.405 172.778 174.600 -0.695 0.000 1.146 122 S CA -1.108 56.805 58.200 -0.479 0.000 0.818 122 S CB 2.337 65.403 63.200 -0.223 0.000 1.111 122 S HN -0.462 7.050 8.310 -1.329 0.000 0.465 123 D N 2.566 122.746 120.400 -0.367 0.000 2.117 123 D HA -0.180 4.277 4.640 -0.305 0.000 0.198 123 D C 1.991 178.146 176.300 -0.241 0.000 0.982 123 D CA 2.573 56.410 54.000 -0.273 0.000 0.828 123 D CB -0.183 40.535 40.800 -0.136 0.000 0.967 123 D HN 0.490 8.716 8.370 -0.240 0.000 0.464 124 E N -0.140 119.941 120.200 -0.198 0.000 2.035 124 E HA -0.348 3.927 4.350 -0.125 0.000 0.204 124 E C 2.366 178.871 176.600 -0.159 0.000 1.025 124 E CA 2.872 59.180 56.400 -0.153 0.000 0.835 124 E CB -0.299 29.322 29.700 -0.131 0.000 0.764 124 E HN 0.006 8.254 8.360 -0.187 0.000 0.457 125 L N -1.036 120.066 121.223 -0.201 0.000 2.013 125 L HA -0.376 3.940 4.340 -0.040 0.000 0.212 125 L C 1.543 178.379 176.870 -0.058 0.000 1.073 125 L CA 3.407 58.177 54.840 -0.117 0.000 0.753 125 L CB -0.237 41.722 42.059 -0.165 0.000 0.890 125 L HN -0.489 7.597 8.230 -0.240 0.000 0.432 126 S N -1.512 113.987 115.700 -0.334 0.000 2.359 126 S HA -0.393 4.061 4.470 -0.027 0.000 0.224 126 S C 2.387 177.015 174.600 0.046 0.000 1.035 126 S CA 3.795 61.890 58.200 -0.174 0.000 1.018 126 S CB -0.263 62.747 63.200 -0.316 0.000 0.876 126 S HN -0.560 7.389 8.310 -0.600 0.000 0.448 127 R N -0.321 120.171 120.500 -0.012 0.000 2.120 127 R HA -0.248 4.127 4.340 0.059 0.000 0.234 127 R C 2.405 178.767 176.300 0.105 0.000 1.123 127 R CA 2.990 59.113 56.100 0.039 0.000 0.975 127 R CB -0.377 29.921 30.300 -0.005 0.000 0.866 127 R HN 0.087 8.302 8.270 -0.090 0.000 0.446 128 A N 0.116 122.984 122.820 0.079 0.000 1.873 128 A HA -0.229 4.219 4.320 0.213 0.000 0.215 128 A C 1.646 179.350 177.584 0.200 0.000 1.186 128 A CA 2.983 55.095 52.037 0.125 0.000 0.616 128 A CB -0.590 18.361 19.000 -0.080 0.000 0.823 128 A HN -0.238 7.812 8.150 0.017 0.111 0.442 129 W N -2.109 119.266 121.300 0.125 0.000 2.358 129 W HA -0.399 4.317 4.660 0.094 0.000 0.303 129 W C 2.161 178.730 176.519 0.084 0.000 1.208 129 W CA 4.045 61.446 57.345 0.093 0.000 1.274 129 W CB 0.110 29.615 29.460 0.075 0.000 1.138 129 W HN -0.233 8.143 8.180 0.328 0.000 0.515 130 E N -0.411 119.972 120.200 0.304 0.000 2.106 130 E HA -0.378 4.104 4.350 0.220 0.000 0.192 130 E C 2.099 178.805 176.600 0.178 0.000 0.984 130 E CA 3.074 59.602 56.400 0.213 0.000 0.806 130 E CB -0.084 29.703 29.700 0.145 0.000 0.750 130 E HN -0.124 8.344 8.360 0.293 0.068 0.458 131 V N -0.053 119.952 119.914 0.152 0.000 2.255 131 V HA -0.470 3.693 4.120 0.071 0.000 0.247 131 V C 2.006 178.069 176.094 -0.051 0.000 1.051 131 V CA 3.878 66.227 62.300 0.082 0.000 1.018 131 V CB -0.859 31.078 31.823 0.191 0.000 0.641 131 V HN 0.075 8.382 8.190 0.195 0.000 0.445 132 A N -0.719 122.020 122.820 -0.134 0.000 1.940 132 A HA -0.288 3.769 4.320 -0.439 0.000 0.219 132 A C 1.903 179.428 177.584 -0.098 0.000 1.176 132 A CA 2.810 54.688 52.037 -0.266 0.000 0.631 132 A CB -0.524 18.286 19.000 -0.316 0.000 0.814 132 A HN -0.616 7.506 8.150 -0.046 0.000 0.446 133 Y N -0.707 119.561 120.300 -0.053 0.000 2.084 133 Y HA -0.492 4.040 4.550 -0.030 0.000 0.279 133 Y C 1.649 177.526 175.900 -0.037 0.000 1.119 133 Y CA 4.102 62.191 58.100 -0.017 0.000 1.101 133 Y CB 0.062 38.544 38.460 0.037 0.000 0.989 133 Y HN -0.250 8.055 8.280 0.218 0.106 0.484 134 D N -2.325 118.193 120.400 0.197 0.000 2.149 134 D HA -0.390 4.319 4.640 0.115 0.000 0.194 134 D C 3.010 179.243 176.300 -0.111 0.000 1.001 134 D CA 3.414 57.453 54.000 0.064 0.000 0.849 134 D CB -0.760 40.090 40.800 0.083 0.000 0.939 134 D HN 0.124 8.691 8.370 0.328 0.000 0.449 135 E N -1.986 118.142 120.200 -0.120 0.000 2.107 135 E HA -0.148 4.123 4.350 -0.131 0.000 0.191 135 E C 2.476 178.963 176.600 -0.189 0.000 0.982 135 E CA 2.101 58.410 56.400 -0.151 0.000 0.809 135 E CB -0.186 29.418 29.700 -0.159 0.000 0.756 135 E HN -0.055 8.238 8.360 -0.095 0.010 0.459 136 L N 0.222 121.308 121.223 -0.228 0.000 2.156 136 L HA -0.148 4.081 4.340 -0.185 0.000 0.208 136 L C 1.365 178.077 176.870 -0.262 0.000 1.095 136 L CA 2.438 57.139 54.840 -0.233 0.000 0.770 136 L CB -0.600 41.310 42.059 -0.249 0.000 0.914 136 L HN -0.587 7.413 8.230 -0.237 0.088 0.439 137 A N -0.577 122.021 122.820 -0.371 0.000 1.883 137 A HA -0.458 3.740 4.320 -0.203 0.000 0.217 137 A C 1.219 178.541 177.584 -0.436 0.000 1.186 137 A CA 3.348 55.122 52.037 -0.439 0.000 0.624 137 A CB -1.081 17.534 19.000 -0.641 0.000 0.822 137 A HN 0.475 8.377 8.150 -0.414 0.000 0.444 138 A N -2.338 120.281 122.820 -0.334 0.000 1.940 138 A HA -0.370 3.784 4.320 -0.277 0.000 0.219 138 A C 1.514 178.998 177.584 -0.167 0.000 1.176 138 A CA 2.788 54.680 52.037 -0.242 0.000 0.631 138 A CB -0.608 18.286 19.000 -0.176 0.000 0.814 138 A HN -0.428 7.543 8.150 -0.299 0.000 0.446 139 A N -2.280 120.449 122.820 -0.151 0.000 1.898 139 A HA -0.231 4.040 4.320 -0.083 0.000 0.216 139 A C 1.656 179.200 177.584 -0.066 0.000 1.181 139 A CA 2.354 54.331 52.037 -0.099 0.000 0.620 139 A CB -0.362 18.576 19.000 -0.103 0.000 0.819 139 A HN -0.659 7.275 8.150 -0.176 0.110 0.442 140 I N -3.191 117.335 120.570 -0.074 0.000 2.353 140 I HA -0.377 3.811 4.170 0.028 0.000 0.248 140 I C 1.231 177.372 176.117 0.040 0.000 1.119 140 I CA 2.772 64.072 61.300 -0.001 0.000 1.417 140 I CB 0.430 38.417 38.000 -0.022 0.000 1.078 140 I HN -0.086 7.856 8.210 -0.124 0.194 0.421 141 K N 0.065 120.444 120.400 -0.035 0.000 3.006 141 K HA -0.067 4.289 4.320 0.060 0.000 0.265 141 K C -1.667 174.914 176.600 -0.031 0.000 1.279 141 K CA 0.066 56.335 56.287 -0.030 0.000 1.229 141 K CB -1.598 30.798 32.500 -0.174 0.000 1.555 141 K HN 0.028 8.008 8.250 -0.130 0.193 0.300 142 K N -2.302 118.098 120.400 -0.000 0.000 1.409 142 K HA -0.205 4.122 4.320 0.011 0.000 1.055 142 K C -2.691 173.902 176.600 -0.012 0.000 0.641 142 K CA 0.418 56.703 56.287 -0.004 0.000 0.815 142 K CB -1.434 31.055 32.500 -0.017 0.000 3.504 142 K HN -0.052 8.139 8.250 0.026 0.074 0.106 143 A N 0.000 122.822 122.820 0.004 0.000 2.254 143 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 143 A CA 0.000 52.037 52.037 0.000 0.000 0.836 143 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 143 A HN 0.000 8.159 8.150 0.015 0.000 0.486