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 1irp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPSGRKSSK MQAFRIWDVN QKTFYLRNNQ LVAGYLQGPN VNLEEKIDVV DATA SEQUENCE PIEPHALFLG IHGGKMCLSC VKSGDETRLQ LEAVNITDLS ENRKQDKRFA DATA SEQUENCE FIRSDSGPTT SFESAACPGW FLCTAMEADQ PVSLTNMPDE GVMVTKFYFQ DATA SEQUENCE EDE 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 M HA 0.000 4.356 4.480 -0.207 0.000 0.227 1 M C 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 1 M CB 0.000 32.117 32.600 -0.806 0.000 1.302 2 R N 5.428 125.911 120.500 -0.028 0.000 2.514 2 R HA 0.595 4.961 4.340 0.043 0.000 0.296 2 R C -1.848 174.460 176.300 0.013 0.000 1.012 2 R CA -2.488 53.623 56.100 0.019 0.000 0.897 2 R CB 3.569 33.888 30.300 0.030 0.000 1.184 2 R HN 0.294 8.547 8.270 -0.044 -0.009 0.440 3 P HA 0.288 4.716 4.420 0.012 0.000 0.230 3 P C -0.221 177.089 177.300 0.017 0.000 1.791 3 P CA -0.551 62.560 63.100 0.017 0.000 1.020 3 P CB -1.447 30.266 31.700 0.021 0.000 1.977 4 S N 3.779 119.488 115.700 0.015 0.000 3.844 4 S HA -0.569 3.909 4.470 0.014 0.000 0.256 4 S C 0.279 174.890 174.600 0.018 0.000 1.740 4 S CA 2.471 60.679 58.200 0.015 0.000 3.913 4 S CB -0.419 62.788 63.200 0.012 0.000 0.658 4 S HN 0.531 8.779 8.310 0.013 0.070 0.463 5 G N 1.588 110.398 108.800 0.018 0.000 2.559 5 G HA2 -0.543 3.428 3.960 0.018 0.000 0.282 5 G HA3 -0.543 3.430 3.960 0.022 0.000 0.282 5 G C -1.186 173.724 174.900 0.016 0.000 1.177 5 G CA 0.021 45.132 45.100 0.019 0.000 0.960 5 G HN -0.313 7.938 8.290 0.017 0.049 0.540 6 R N 4.992 125.502 120.500 0.017 0.000 2.340 6 R HA 0.054 4.401 4.340 0.013 0.000 0.300 6 R C -0.289 176.019 176.300 0.013 0.000 1.069 6 R CA -0.480 55.629 56.100 0.014 0.000 0.984 6 R CB 0.653 30.962 30.300 0.015 0.000 1.003 6 R HN 0.215 8.496 8.270 0.019 0.000 0.459 7 K N 3.879 124.285 120.400 0.011 0.000 2.298 7 K HA 0.034 4.360 4.320 0.010 0.000 0.280 7 K C 1.075 177.680 176.600 0.009 0.000 1.032 7 K CA 0.164 56.457 56.287 0.009 0.000 0.958 7 K CB 0.224 32.729 32.500 0.008 0.000 0.978 7 K HN 0.388 8.645 8.250 0.010 0.000 0.472 8 S N -0.469 115.237 115.700 0.009 0.000 3.445 8 S HA -0.346 4.129 4.470 0.007 0.000 0.319 8 S C -1.010 173.597 174.600 0.011 0.000 1.209 8 S CA 1.132 59.337 58.200 0.008 0.000 0.934 8 S CB -0.281 62.922 63.200 0.006 0.000 0.999 8 S HN 0.579 8.894 8.310 0.008 0.000 0.582 9 S N 1.371 117.079 115.700 0.013 0.000 2.475 9 S HA 0.124 4.604 4.470 0.016 0.000 0.249 9 S C -1.027 173.586 174.600 0.021 0.000 1.298 9 S CA -0.877 57.333 58.200 0.017 0.000 1.125 9 S CB 0.267 63.477 63.200 0.017 0.000 1.054 9 S HN -0.434 7.824 8.310 0.013 0.059 0.484 10 K N 3.424 123.836 120.400 0.021 0.000 4.926 10 K HA -0.286 4.046 4.320 0.021 0.000 0.412 10 K C -1.074 175.544 176.600 0.030 0.000 0.867 10 K CA 0.707 57.009 56.287 0.026 0.000 0.998 10 K CB -0.320 32.200 32.500 0.034 0.000 1.967 10 K HN 0.620 8.881 8.250 0.018 0.000 0.314 11 M N 0.929 120.543 119.600 0.024 0.000 2.219 11 M HA 0.080 4.577 4.480 0.028 0.000 0.353 11 M C 0.439 176.762 176.300 0.038 0.000 1.304 11 M CA -0.224 55.091 55.300 0.025 0.000 1.115 11 M CB -0.154 32.453 32.600 0.013 0.000 1.664 11 M HN 0.024 8.324 8.290 0.017 0.000 0.459 12 Q N 5.310 125.143 119.800 0.055 0.000 3.179 12 Q HA 0.130 4.541 4.340 0.119 0.000 0.328 12 Q C -1.183 174.882 176.000 0.107 0.000 1.336 12 Q CA -0.692 55.171 55.803 0.100 0.000 0.939 12 Q CB -1.935 26.868 28.738 0.108 0.000 1.658 12 Q HN 0.355 8.834 8.270 0.046 -0.181 0.486 13 A N 1.153 123.998 122.820 0.042 0.000 2.395 13 A HA 0.049 4.498 4.320 0.000 -0.129 0.286 13 A C -1.993 175.531 177.584 -0.100 0.000 1.193 13 A CA -0.327 51.702 52.037 -0.013 0.000 0.852 13 A CB 0.589 19.563 19.000 -0.043 0.000 1.118 13 A HN -0.057 8.011 8.150 0.027 0.099 0.524 14 F N 5.477 125.361 119.950 -0.109 0.000 2.522 14 F HA 0.644 5.183 4.527 -0.167 -0.113 0.324 14 F C -1.432 174.281 175.800 -0.144 0.000 1.077 14 F CA -0.797 57.103 58.000 -0.167 0.000 0.944 14 F CB 5.137 44.000 39.000 -0.228 0.000 1.175 14 F HN 0.824 9.039 8.300 0.050 0.115 0.468 15 R N 2.865 123.077 120.500 -0.479 0.000 2.771 15 R HA 0.446 4.768 4.340 -0.031 0.000 0.274 15 R C -2.736 173.547 176.300 -0.030 0.000 0.987 15 R CA -1.510 54.495 56.100 -0.159 0.000 0.908 15 R CB 4.787 34.978 30.300 -0.181 0.000 1.213 15 R HN 0.913 8.425 8.270 -1.263 0.000 0.468 16 I N -1.783 118.827 120.570 0.066 0.000 2.686 16 I HA 0.981 5.504 4.170 0.325 -0.158 0.295 16 I C -2.196 174.113 176.117 0.319 0.000 1.114 16 I CA -2.041 59.310 61.300 0.086 0.000 1.038 16 I CB 3.642 41.407 38.000 -0.391 0.000 1.238 16 I HN 0.327 8.579 8.210 0.069 0.000 0.420 17 W N 1.751 123.189 121.300 0.231 0.000 3.019 17 W HA 0.505 5.441 4.660 0.459 0.000 0.412 17 W C -3.183 173.538 176.519 0.337 0.000 1.087 17 W CA -1.168 56.366 57.345 0.315 0.000 1.170 17 W CB 2.075 31.635 29.460 0.168 0.000 1.483 17 W HN 0.744 9.265 8.180 0.568 0.000 0.606 18 D N -3.767 116.305 120.400 -0.546 0.000 2.736 18 D HA 0.233 4.434 4.640 -0.732 0.000 0.223 18 D C -0.065 175.553 176.300 -1.137 0.000 1.231 18 D CA -1.600 51.979 54.000 -0.701 0.000 0.818 18 D CB 3.818 44.501 40.800 -0.194 0.000 1.587 18 D HN 0.270 8.317 8.370 -0.401 0.082 0.463 19 V N 0.816 120.163 119.914 -0.945 0.000 2.828 19 V HA -0.336 3.259 4.120 -0.874 0.000 0.260 19 V C 0.741 176.655 176.094 -0.300 0.000 1.101 19 V CA 2.454 64.368 62.300 -0.642 0.000 1.123 19 V CB -0.136 31.506 31.823 -0.302 0.000 0.704 19 V HN 0.330 8.117 8.190 -0.672 0.000 0.493 20 N N 1.303 119.852 118.700 -0.250 0.000 2.466 20 N HA -0.093 4.594 4.740 -0.088 0.000 0.211 20 N C -1.051 174.374 175.510 -0.142 0.000 1.256 20 N CA 0.260 53.225 53.050 -0.143 0.000 0.840 20 N CB -0.292 38.120 38.487 -0.124 0.000 1.079 20 N HN -0.462 7.994 8.380 -0.299 -0.255 0.466 21 Q N -7.063 112.661 119.800 -0.127 0.000 2.456 21 Q HA -0.463 3.949 4.340 0.120 0.000 0.325 21 Q C -1.942 173.669 176.000 -0.648 0.000 1.453 21 Q CA 1.271 56.996 55.803 -0.130 0.000 0.848 21 Q CB -3.074 25.693 28.738 0.049 0.000 1.123 21 Q HN -0.206 7.823 8.270 -0.165 0.142 0.374 22 K N -1.575 118.574 120.400 -0.419 0.000 2.527 22 K HA 0.403 4.375 4.320 -0.776 -0.119 0.260 22 K C -1.643 174.947 176.600 -0.016 0.000 0.937 22 K CA -0.778 55.253 56.287 -0.426 0.000 0.826 22 K CB 4.211 36.528 32.500 -0.306 0.000 1.359 22 K HN -0.157 7.976 8.250 -0.194 0.000 0.434 23 T N -1.199 113.387 114.554 0.052 0.000 2.900 23 T HA 0.359 5.030 4.350 0.536 0.000 0.303 23 T C -1.734 173.074 174.700 0.181 0.000 1.142 23 T CA -1.367 60.938 62.100 0.342 0.000 1.007 23 T CB 2.302 71.474 68.868 0.507 0.000 1.156 23 T HN 0.744 8.761 8.240 -0.131 0.145 0.490 24 F N 1.970 121.972 119.950 0.088 0.000 2.420 24 F HA 0.652 5.287 4.527 -0.166 -0.208 0.342 24 F C -0.274 175.628 175.800 0.169 0.000 1.113 24 F CA -1.309 56.683 58.000 -0.013 0.000 1.059 24 F CB 2.167 41.154 39.000 -0.021 0.000 1.128 24 F HN -0.242 8.444 8.300 0.644 0.000 0.475 25 Y N -1.424 118.998 120.300 0.203 0.000 2.480 25 Y HA 0.269 5.061 4.550 0.168 -0.141 0.329 25 Y C -2.769 173.171 175.900 0.066 0.000 1.127 25 Y CA -1.848 56.334 58.100 0.137 0.000 1.037 25 Y CB 1.502 40.025 38.460 0.105 0.000 1.320 25 Y HN 0.502 8.770 8.280 -0.021 0.000 0.446 26 L N 3.076 124.420 121.223 0.202 0.000 2.380 26 L HA 0.315 4.897 4.340 0.034 -0.222 0.273 26 L C -0.731 176.168 176.870 0.049 0.000 1.138 26 L CA -0.438 54.416 54.840 0.024 0.000 0.832 26 L CB 1.457 43.346 42.059 -0.284 0.000 1.124 26 L HN 0.018 8.560 8.230 0.206 -0.188 0.454 27 R N 5.759 126.283 120.500 0.039 0.000 2.086 27 R HA 0.082 4.436 4.340 0.024 0.000 0.194 27 R C 1.049 177.344 176.300 -0.009 0.000 1.312 27 R CA 1.484 57.603 56.100 0.032 0.000 1.145 27 R CB 0.740 31.080 30.300 0.066 0.000 1.050 27 R HN -0.185 8.099 8.270 0.023 0.000 0.479 28 N N -2.503 116.191 118.700 -0.010 0.000 3.170 28 N HA 0.055 4.781 4.740 -0.023 0.000 0.235 28 N C 0.782 176.278 175.510 -0.023 0.000 1.037 28 N CA 0.672 53.711 53.050 -0.017 0.000 1.160 28 N CB 0.493 38.975 38.487 -0.008 0.000 1.606 28 N HN -0.029 8.351 8.380 0.000 0.000 0.580 29 N N -1.825 116.867 118.700 -0.014 0.000 2.177 29 N HA 0.058 4.791 4.740 -0.012 0.000 0.218 29 N C -2.213 173.294 175.510 -0.005 0.000 1.182 29 N CA -0.198 52.845 53.050 -0.011 0.000 0.882 29 N CB 0.759 39.242 38.487 -0.007 0.000 1.052 29 N HN -0.131 8.243 8.380 -0.009 0.000 0.519 30 Q N -3.927 115.870 119.800 -0.005 0.000 2.435 30 Q HA 0.247 4.600 4.340 0.023 0.000 0.282 30 Q C -1.863 174.148 176.000 0.019 0.000 1.020 30 Q CA -1.240 54.568 55.803 0.007 0.000 0.820 30 Q CB 3.942 32.675 28.738 -0.007 0.000 1.436 30 Q HN -0.377 7.888 8.270 -0.008 0.000 0.395 31 L N 2.533 123.785 121.223 0.049 0.000 2.363 31 L HA 0.005 4.448 4.340 0.106 -0.039 0.286 31 L C -0.611 176.237 176.870 -0.036 0.000 1.106 31 L CA 0.154 55.044 54.840 0.084 0.000 0.859 31 L CB -0.976 41.208 42.059 0.208 0.000 1.223 31 L HN 0.438 8.704 8.230 0.059 0.000 0.446 32 V N 3.073 122.923 119.914 -0.106 0.000 2.881 32 V HA -0.070 3.928 4.120 -0.203 0.000 0.303 32 V C -1.071 174.740 176.094 -0.470 0.000 1.070 32 V CA -0.919 61.228 62.300 -0.255 0.000 1.074 32 V CB 0.135 31.827 31.823 -0.219 0.000 1.012 32 V HN 0.495 8.584 8.190 -0.019 0.090 0.482 33 A N 1.736 124.279 122.820 -0.461 0.000 2.312 33 A HA 0.459 4.312 4.320 -0.779 0.000 0.328 33 A C 0.301 177.631 177.584 -0.425 0.000 1.158 33 A CA -1.478 50.223 52.037 -0.561 0.000 0.821 33 A CB 2.277 20.985 19.000 -0.486 0.000 1.170 33 A HN -0.142 7.803 8.150 -0.341 0.000 0.490 34 G N 2.787 111.347 108.800 -0.401 0.000 3.879 34 G HA2 -0.348 3.436 3.960 -0.294 0.000 0.318 34 G HA3 -0.348 3.481 3.960 -0.219 0.000 0.318 34 G C -0.776 174.055 174.900 -0.114 0.000 1.344 34 G CA 1.687 46.628 45.100 -0.265 0.000 1.024 34 G HN 0.254 8.243 8.290 -0.501 0.000 0.681 35 Y N 1.080 121.309 120.300 -0.117 0.000 2.580 35 Y HA 0.254 4.875 4.550 0.118 0.000 0.305 35 Y C -1.081 174.843 175.900 0.041 0.000 1.069 35 Y CA -1.124 56.990 58.100 0.023 0.000 1.193 35 Y CB 0.042 38.543 38.460 0.067 0.000 1.126 35 Y HN -0.290 7.919 8.280 -0.047 0.043 0.610 36 L N -0.957 120.339 121.223 0.121 0.000 1.946 36 L HA -0.011 4.476 4.340 0.085 -0.096 0.213 36 L C -0.542 176.459 176.870 0.217 0.000 1.149 36 L CA 0.158 55.077 54.840 0.131 0.000 0.910 36 L CB 1.183 43.270 42.059 0.046 0.000 0.939 36 L HN -0.190 7.951 8.230 -0.149 0.000 0.501 37 Q N -0.876 119.105 119.800 0.301 0.000 2.305 37 Q HA 0.115 4.499 4.340 0.074 0.000 0.271 37 Q C -1.449 174.564 176.000 0.021 0.000 1.046 37 Q CA -0.103 55.781 55.803 0.135 0.000 0.798 37 Q CB 2.232 31.012 28.738 0.071 0.000 1.286 37 Q HN -0.255 8.244 8.270 0.383 0.000 0.435 38 G N 2.518 111.254 108.800 -0.107 0.000 3.317 38 G HA2 0.419 4.244 3.960 -0.225 0.000 0.308 38 G HA3 0.419 4.160 3.960 -0.366 0.000 0.308 38 G C -1.005 173.811 174.900 -0.140 0.000 1.535 38 G CA -0.684 44.282 45.100 -0.224 0.000 0.788 38 G HN 0.304 8.556 8.290 -0.065 0.000 0.478 39 P HA -0.074 4.305 4.420 -0.068 0.000 0.214 39 P C -0.392 176.864 177.300 -0.073 0.000 1.163 39 P CA 1.253 64.310 63.100 -0.072 0.000 0.883 39 P CB 0.598 32.267 31.700 -0.052 0.000 0.788 40 N N -2.403 116.253 118.700 -0.073 0.000 2.646 40 N HA 0.085 4.786 4.740 -0.066 0.000 0.303 40 N C -1.503 173.964 175.510 -0.072 0.000 1.921 40 N CA -0.240 52.771 53.050 -0.065 0.000 0.872 40 N CB 0.679 39.136 38.487 -0.049 0.000 1.327 40 N HN -0.261 8.073 8.380 -0.077 0.000 0.492 41 V N -0.586 119.272 119.914 -0.095 0.000 5.949 41 V HA -0.402 3.638 4.120 -0.133 0.000 0.287 41 V C -0.808 175.234 176.094 -0.086 0.000 0.603 41 V CA 0.753 62.993 62.300 -0.100 0.000 0.608 41 V CB -1.314 30.462 31.823 -0.079 0.000 0.259 41 V HN 0.297 8.422 8.190 -0.108 0.000 0.742 42 N N 1.325 119.967 118.700 -0.095 0.000 3.112 42 N HA 0.114 4.820 4.740 -0.057 0.000 0.270 42 N C -1.535 173.926 175.510 -0.082 0.000 1.385 42 N CA -0.254 52.753 53.050 -0.072 0.000 0.986 42 N CB -0.625 37.827 38.487 -0.058 0.000 1.261 42 N HN 0.079 8.389 8.380 -0.118 0.000 0.495 43 L N 0.369 121.544 121.223 -0.081 0.000 2.511 43 L HA 0.404 4.839 4.340 -0.054 -0.128 0.173 43 L C -0.494 176.363 176.870 -0.023 0.000 1.160 43 L CA 0.223 55.022 54.840 -0.069 0.000 0.964 43 L CB 1.572 43.539 42.059 -0.153 0.000 1.892 43 L HN -0.493 7.694 8.230 -0.072 0.000 0.497 44 E N -1.101 119.097 120.200 -0.004 0.000 2.937 44 E HA -0.245 4.123 4.350 0.030 0.000 0.152 44 E C -0.637 176.046 176.600 0.138 0.000 1.769 44 E CA 0.291 56.716 56.400 0.042 0.000 0.688 44 E CB -0.463 29.255 29.700 0.030 0.000 1.091 44 E HN -0.005 8.335 8.360 -0.034 0.000 0.362 45 E N 0.671 120.969 120.200 0.163 0.000 2.463 45 E HA -0.096 4.551 4.350 0.496 0.000 0.191 45 E C -0.078 176.623 176.600 0.168 0.000 1.083 45 E CA -0.352 56.220 56.400 0.286 0.000 0.872 45 E CB 0.180 30.026 29.700 0.242 0.000 0.966 45 E HN 0.193 8.613 8.360 0.100 0.000 0.491 46 K N -0.971 119.491 120.400 0.103 0.000 2.363 46 K HA -0.124 4.327 4.320 -0.052 -0.162 0.289 46 K C -1.181 175.370 176.600 -0.081 0.000 1.063 46 K CA 0.314 56.596 56.287 -0.009 0.000 0.967 46 K CB -0.285 32.211 32.500 -0.006 0.000 0.987 46 K HN -0.414 7.818 8.250 0.138 0.101 0.473 47 I N 4.739 125.220 120.570 -0.147 0.000 2.569 47 I HA 0.183 4.200 4.170 -0.256 0.000 0.296 47 I C -2.687 173.391 176.117 -0.065 0.000 1.028 47 I CA -3.252 57.916 61.300 -0.221 0.000 1.082 47 I CB 4.237 42.006 38.000 -0.384 0.000 1.264 47 I HN 0.188 8.341 8.210 -0.095 0.000 0.429 48 D N 7.773 128.133 120.400 -0.067 0.000 2.316 48 D HA 0.170 4.956 4.640 0.025 -0.131 0.245 48 D C -0.573 175.715 176.300 -0.020 0.000 1.171 48 D CA -0.361 53.627 54.000 -0.020 0.000 0.856 48 D CB 1.208 41.988 40.800 -0.034 0.000 1.090 48 D HN -0.039 8.135 8.370 -0.104 0.133 0.476 49 V N 8.282 128.222 119.914 0.043 0.000 2.408 49 V HA 0.133 4.253 4.120 0.001 0.000 0.267 49 V C -1.776 174.358 176.094 0.066 0.000 1.047 49 V CA -0.030 62.285 62.300 0.025 0.000 0.937 49 V CB 1.012 32.813 31.823 -0.037 0.000 0.999 49 V HN -0.042 8.206 8.190 0.098 0.000 0.472 50 V N 9.166 129.146 119.914 0.110 0.000 2.409 50 V HA 0.396 4.597 4.120 0.135 0.000 0.291 50 V C -2.198 174.003 176.094 0.178 0.000 1.020 50 V CA -3.652 58.755 62.300 0.178 0.000 0.848 50 V CB 2.846 34.837 31.823 0.279 0.000 0.990 50 V HN 0.298 8.556 8.190 0.112 0.000 0.430 51 P HA 0.330 4.896 4.420 0.057 -0.112 0.285 51 P C -1.279 176.050 177.300 0.049 0.000 1.269 51 P CA -1.569 61.581 63.100 0.083 0.000 0.844 51 P CB 1.783 33.554 31.700 0.119 0.000 1.094 52 I N -0.151 120.428 120.570 0.016 0.000 2.235 52 I HA -0.137 4.015 4.170 -0.031 0.000 0.241 52 I C 0.394 176.512 176.117 0.002 0.000 1.085 52 I CA 1.536 62.827 61.300 -0.014 0.000 1.378 52 I CB 1.435 39.411 38.000 -0.039 0.000 1.076 52 I HN 0.410 8.510 8.210 0.014 0.118 0.415 53 E N -5.297 114.912 120.200 0.015 0.000 3.258 53 E HA 0.199 4.563 4.350 0.024 0.000 0.283 53 E C -1.953 174.668 176.600 0.036 0.000 1.171 53 E CA 0.038 56.450 56.400 0.020 0.000 1.987 53 E CB -1.023 28.681 29.700 0.007 0.000 2.022 53 E HN 0.122 8.495 8.360 0.020 0.000 0.978 54 P HA 0.279 4.723 4.420 0.040 0.000 0.231 54 P C -0.705 176.666 177.300 0.117 0.000 1.811 54 P CA -0.189 62.941 63.100 0.050 0.000 1.051 54 P CB -1.520 30.195 31.700 0.026 0.000 1.951 55 H N 1.841 120.905 119.070 -0.009 0.000 5.008 55 H HA -0.575 3.983 4.556 0.003 0.000 0.076 55 H C -1.622 173.703 175.328 -0.005 0.000 0.562 55 H CA 2.365 58.406 56.048 -0.011 0.000 1.089 55 H CB -0.834 28.905 29.762 -0.038 0.000 0.500 55 H HN 0.499 8.797 8.280 0.131 0.061 0.725 56 A N -2.002 120.828 122.820 0.016 0.000 2.488 56 A HA 0.048 4.378 4.320 -0.115 -0.080 0.249 56 A C -1.113 176.455 177.584 -0.026 0.000 1.083 56 A CA 1.108 53.116 52.037 -0.048 0.000 0.768 56 A CB 0.678 19.667 19.000 -0.019 0.000 1.017 56 A HN -0.301 7.790 8.150 0.075 0.105 0.496 57 L N 3.044 124.262 121.223 -0.008 0.000 2.390 57 L HA 0.129 4.425 4.340 -0.074 0.000 0.211 57 L C -2.659 174.296 176.870 0.141 0.000 1.343 57 L CA 1.127 55.969 54.840 0.004 0.000 1.202 57 L CB 1.938 43.993 42.059 -0.006 0.000 1.604 57 L HN 0.159 8.386 8.230 -0.005 0.000 0.417 58 F N -4.330 115.636 119.950 0.025 0.000 2.726 58 F HA 0.502 5.165 4.527 0.227 0.000 0.324 58 F C -2.971 172.926 175.800 0.161 0.000 1.140 58 F CA -3.235 54.835 58.000 0.116 0.000 0.964 58 F CB 1.737 40.768 39.000 0.052 0.000 1.399 58 F HN -0.243 8.320 8.300 0.438 0.000 0.491 59 L N -2.097 119.231 121.223 0.175 0.000 2.381 59 L HA 0.865 5.337 4.340 -0.081 -0.181 0.268 59 L C -0.531 176.211 176.870 -0.213 0.000 0.997 59 L CA -1.343 53.469 54.840 -0.047 0.000 0.818 59 L CB 3.850 45.916 42.059 0.011 0.000 1.310 59 L HN -0.140 8.315 8.230 0.376 0.000 0.416 60 G N -0.274 108.391 108.800 -0.225 0.000 2.750 60 G HA2 0.607 4.654 3.960 -0.119 0.000 0.298 60 G HA3 0.607 4.411 3.960 -0.259 0.000 0.298 60 G C -1.935 172.896 174.900 -0.114 0.000 1.412 60 G CA 0.618 45.606 45.100 -0.186 0.000 1.078 60 G HN 0.214 8.288 8.290 -0.176 0.110 0.573 61 I N 3.511 124.049 120.570 -0.053 0.000 1.470 61 I HA -0.118 4.060 4.170 0.013 0.000 0.273 61 I C -1.702 174.474 176.117 0.098 0.000 0.627 61 I CA 1.109 62.409 61.300 0.001 0.000 2.947 61 I CB 0.632 38.625 38.000 -0.012 0.000 1.834 61 I HN 0.938 9.029 8.210 -0.024 0.104 0.490 62 H N 1.343 120.420 119.070 0.012 0.000 2.794 62 H HA -0.422 4.226 4.556 0.020 -0.080 0.334 62 H C 0.554 175.890 175.328 0.013 0.000 1.154 62 H CA 0.718 56.778 56.048 0.019 0.000 1.129 62 H CB -2.012 27.768 29.762 0.030 0.000 1.600 62 H HN 0.092 8.383 8.280 0.017 0.000 0.410 63 G N 1.373 110.244 108.800 0.119 0.000 4.655 63 G HA2 -0.425 3.562 3.960 0.046 0.000 0.220 63 G HA3 -0.425 3.565 3.960 0.050 0.000 0.220 63 G C -0.821 174.106 174.900 0.045 0.000 1.403 63 G CA 0.325 45.462 45.100 0.061 0.000 0.931 63 G HN 0.346 8.706 8.290 0.117 0.000 0.654 64 G N 0.315 109.144 108.800 0.049 0.000 2.919 64 G HA2 0.000 3.978 3.960 0.029 0.000 0.303 64 G HA3 0.000 3.977 3.960 0.028 0.000 0.303 64 G C -1.238 173.685 174.900 0.037 0.000 1.611 64 G CA 0.151 45.272 45.100 0.035 0.000 0.876 64 G HN -0.601 7.662 8.290 0.066 0.066 0.481 65 K N -0.081 120.340 120.400 0.035 0.000 3.239 65 K HA -0.373 3.957 4.320 0.018 0.000 0.270 65 K C -1.788 174.839 176.600 0.046 0.000 1.049 65 K CA 0.543 56.848 56.287 0.031 0.000 0.769 65 K CB -1.429 31.087 32.500 0.027 0.000 1.305 65 K HN 0.240 8.509 8.250 0.031 0.000 0.469 66 M N -0.336 119.303 119.600 0.064 0.000 2.044 66 M HA 0.259 4.939 4.480 0.079 -0.153 0.333 66 M C -1.025 175.325 176.300 0.084 0.000 1.004 66 M CA -1.549 53.806 55.300 0.092 0.000 0.954 66 M CB 1.999 34.679 32.600 0.133 0.000 1.468 66 M HN 0.166 8.389 8.290 0.068 0.108 0.414 67 C N 7.412 126.755 119.300 0.072 0.000 2.482 67 C HA 0.166 4.706 4.460 -0.030 -0.098 0.378 67 C C -2.195 172.858 174.990 0.105 0.000 1.284 67 C CA -0.780 58.269 59.018 0.053 0.000 1.826 67 C CB 0.398 28.198 27.740 0.101 0.000 2.473 67 C HN 0.982 9.262 8.230 0.083 0.000 0.562 68 L N 10.128 131.414 121.223 0.105 0.000 2.283 68 L HA 0.406 5.091 4.340 0.189 -0.232 0.287 68 L C -1.319 175.766 176.870 0.359 0.000 1.073 68 L CA -0.044 54.918 54.840 0.204 0.000 0.822 68 L CB 0.096 42.244 42.059 0.148 0.000 1.186 68 L HN 0.484 8.615 8.230 0.024 0.113 0.436 69 S N 2.421 118.270 115.700 0.248 0.000 2.667 69 S HA 0.540 5.126 4.470 -0.057 -0.149 0.292 69 S C -1.381 173.196 174.600 -0.038 0.000 1.126 69 S CA -2.370 55.824 58.200 -0.010 0.000 0.881 69 S CB 3.089 66.048 63.200 -0.402 0.000 1.132 69 S HN 0.345 8.755 8.310 0.167 0.000 0.492 70 C N 2.724 121.869 119.300 -0.258 0.000 2.145 70 C HA 0.213 4.799 4.460 -0.008 -0.131 0.374 70 C C 0.245 175.082 174.990 -0.255 0.000 1.035 70 C CA 0.093 59.022 59.018 -0.147 0.000 1.431 70 C CB -1.300 26.368 27.740 -0.119 0.000 1.789 70 C HN 0.386 8.352 8.230 -0.441 0.000 0.483 71 V N 4.421 124.203 119.914 -0.220 0.000 3.003 71 V HA 0.029 3.946 4.120 -0.339 0.000 0.305 71 V C -0.927 175.081 176.094 -0.142 0.000 1.078 71 V CA -0.766 61.398 62.300 -0.225 0.000 1.083 71 V CB 2.348 34.073 31.823 -0.162 0.000 1.039 71 V HN 0.041 8.144 8.190 -0.144 0.000 0.481 72 K N 6.799 127.142 120.400 -0.095 0.000 2.264 72 K HA 0.348 4.759 4.320 -0.040 -0.116 0.277 72 K C -0.202 176.376 176.600 -0.036 0.000 1.067 72 K CA -0.513 55.749 56.287 -0.042 0.000 0.900 72 K CB 0.047 32.546 32.500 -0.002 0.000 1.124 72 K HN 0.329 8.518 8.250 -0.102 0.000 0.469 73 S N 9.287 124.959 115.700 -0.047 0.000 3.208 73 S HA 0.102 4.556 4.470 -0.026 0.000 0.195 73 S C 0.137 174.731 174.600 -0.011 0.000 1.394 73 S CA -1.791 56.387 58.200 -0.035 0.000 1.127 73 S CB -1.270 61.893 63.200 -0.062 0.000 1.282 73 S HN 0.264 8.534 8.310 -0.066 0.000 0.513 74 G N 5.256 114.060 108.800 0.007 0.000 2.950 74 G HA2 -0.452 3.522 3.960 0.023 0.000 0.299 74 G HA3 -0.452 3.520 3.960 0.019 0.000 0.299 74 G C 0.931 175.856 174.900 0.041 0.000 1.310 74 G CA 1.354 46.467 45.100 0.022 0.000 0.994 74 G HN -0.287 7.940 8.290 0.005 0.065 0.575 75 D N 4.998 125.430 120.400 0.052 0.000 2.149 75 D HA -0.034 4.662 4.640 0.094 0.000 0.206 75 D C 0.812 177.196 176.300 0.140 0.000 0.967 75 D CA 1.196 55.251 54.000 0.091 0.000 0.848 75 D CB 0.146 40.998 40.800 0.086 0.000 0.998 75 D HN 0.167 8.561 8.370 0.040 0.000 0.474 76 E N 0.978 121.227 120.200 0.081 0.000 2.371 76 E HA 0.086 4.524 4.350 0.146 0.000 0.257 76 E C -1.623 174.891 176.600 -0.143 0.000 1.134 76 E CA 0.182 56.575 56.400 -0.010 0.000 0.919 76 E CB 1.123 30.769 29.700 -0.090 0.000 1.025 76 E HN -0.406 7.984 8.360 0.051 0.000 0.438 77 T N 3.047 117.302 114.554 -0.499 0.000 3.109 77 T HA 0.630 4.973 4.350 -0.264 -0.151 0.311 77 T C -0.780 173.496 174.700 -0.706 0.000 1.011 77 T CA -0.482 61.340 62.100 -0.464 0.000 1.026 77 T CB 1.916 70.675 68.868 -0.182 0.000 1.047 77 T HN 0.272 7.932 8.240 -0.968 0.000 0.448 78 R N 6.238 126.519 120.500 -0.366 0.000 2.905 78 R HA 0.347 4.513 4.340 -0.289 0.000 0.260 78 R C -2.390 173.862 176.300 -0.081 0.000 1.086 78 R CA -3.004 52.948 56.100 -0.248 0.000 0.978 78 R CB 3.742 33.914 30.300 -0.215 0.000 1.215 78 R HN -0.063 8.052 8.270 -0.259 0.000 0.480 79 L N 1.031 122.264 121.223 0.017 0.000 2.418 79 L HA 0.402 5.030 4.340 0.174 -0.184 0.274 79 L C -0.286 176.623 176.870 0.065 0.000 1.135 79 L CA 0.310 55.217 54.840 0.112 0.000 0.870 79 L CB -0.087 42.069 42.059 0.161 0.000 1.154 79 L HN 0.378 8.608 8.230 0.001 0.000 0.462 80 Q N 6.780 126.621 119.800 0.069 0.000 2.389 80 Q HA 0.311 4.679 4.340 0.048 0.000 0.277 80 Q C -1.837 174.212 176.000 0.081 0.000 1.082 80 Q CA -1.886 53.945 55.803 0.046 0.000 0.810 80 Q CB 4.392 33.126 28.738 -0.008 0.000 1.374 80 Q HN 0.399 8.728 8.270 0.097 0.000 0.422 81 L N 1.851 123.128 121.223 0.090 0.000 2.397 81 L HA 0.504 5.115 4.340 0.144 -0.185 0.263 81 L C -0.425 176.491 176.870 0.077 0.000 1.136 81 L CA -1.455 53.456 54.840 0.120 0.000 1.019 81 L CB -2.659 39.498 42.059 0.163 0.000 1.352 81 L HN 0.664 8.934 8.230 0.067 0.000 0.420 82 E N 1.456 121.698 120.200 0.070 0.000 2.313 82 E HA 0.059 4.437 4.350 0.047 0.000 0.276 82 E C -0.747 175.899 176.600 0.076 0.000 1.031 82 E CA -1.613 54.825 56.400 0.063 0.000 0.857 82 E CB 1.347 31.083 29.700 0.061 0.000 1.040 82 E HN -0.268 8.137 8.360 0.074 0.000 0.408 83 A N 5.353 128.211 122.820 0.062 0.000 2.410 83 A HA 0.214 4.724 4.320 0.058 -0.155 0.292 83 A C -0.488 177.135 177.584 0.064 0.000 1.232 83 A CA -0.493 51.578 52.037 0.057 0.000 0.893 83 A CB 0.041 19.067 19.000 0.042 0.000 1.131 83 A HN 0.464 8.645 8.150 0.052 0.000 0.530 84 V N 5.767 125.722 119.914 0.067 0.000 2.353 84 V HA 0.135 4.303 4.120 0.081 0.000 0.264 84 V C -0.601 175.523 176.094 0.049 0.000 1.049 84 V CA -1.145 61.197 62.300 0.070 0.000 0.896 84 V CB 0.411 32.281 31.823 0.079 0.000 1.025 84 V HN -0.089 8.139 8.190 0.063 0.000 0.475 85 N N 9.921 128.648 118.700 0.045 0.000 2.623 85 N HA -0.002 4.757 4.740 0.030 0.000 0.263 85 N C -1.128 174.399 175.510 0.029 0.000 1.218 85 N CA 0.087 53.157 53.050 0.033 0.000 0.949 85 N CB -1.410 37.096 38.487 0.031 0.000 1.270 85 N HN 0.314 8.725 8.380 0.052 0.000 0.507 86 I N 0.225 120.813 120.570 0.030 0.000 2.667 86 I HA 0.277 4.460 4.170 0.021 0.000 0.288 86 I C -1.407 174.725 176.117 0.025 0.000 1.267 86 I CA -0.254 61.061 61.300 0.025 0.000 1.055 86 I CB 3.453 41.467 38.000 0.023 0.000 1.294 86 I HN -0.710 7.417 8.210 0.034 0.104 0.429 87 T N 7.974 122.541 114.554 0.021 0.000 3.054 87 T HA 0.042 4.405 4.350 0.022 0.000 0.259 87 T C 0.942 175.655 174.700 0.022 0.000 1.092 87 T CA 1.926 64.039 62.100 0.020 0.000 1.121 87 T CB -0.023 68.855 68.868 0.017 0.000 0.912 87 T HN 0.480 8.731 8.240 0.018 0.000 0.489 88 D N -0.526 119.885 120.400 0.019 0.000 2.137 88 D HA -0.117 4.533 4.640 0.017 0.000 0.202 88 D C 0.198 176.510 176.300 0.019 0.000 0.970 88 D CA 1.790 55.800 54.000 0.017 0.000 0.837 88 D CB -0.040 40.767 40.800 0.012 0.000 0.981 88 D HN -0.337 8.043 8.370 0.017 0.000 0.475 89 L N -0.054 121.181 121.223 0.020 0.000 2.312 89 L HA 0.068 4.414 4.340 0.010 0.000 0.287 89 L C -0.852 176.046 176.870 0.046 0.000 1.091 89 L CA -0.213 54.638 54.840 0.018 0.000 0.846 89 L CB -0.091 41.970 42.059 0.004 0.000 1.219 89 L HN -0.490 7.751 8.230 0.019 0.000 0.439 90 S N 4.321 120.058 115.700 0.061 0.000 2.736 90 S HA 0.123 4.714 4.470 0.202 0.000 0.285 90 S C -0.696 173.976 174.600 0.120 0.000 1.163 90 S CA -1.093 57.187 58.200 0.133 0.000 1.025 90 S CB 1.161 64.426 63.200 0.109 0.000 1.030 90 S HN -0.127 8.206 8.310 0.038 0.000 0.486 91 E N 6.378 126.659 120.200 0.135 0.000 2.290 91 E HA 0.032 4.337 4.350 -0.075 0.000 0.277 91 E C -0.451 176.125 176.600 -0.040 0.000 1.035 91 E CA 0.028 56.381 56.400 -0.079 0.000 0.873 91 E CB 0.165 29.629 29.700 -0.392 0.000 1.029 91 E HN 0.282 8.796 8.360 0.256 0.000 0.419 92 N N 3.773 122.450 118.700 -0.038 0.000 2.290 92 N HA -0.193 4.572 4.740 0.042 0.000 0.179 92 N C 0.683 176.159 175.510 -0.056 0.000 1.016 92 N CA 2.468 55.511 53.050 -0.011 0.000 0.871 92 N CB 0.556 39.042 38.487 -0.002 0.000 0.987 92 N HN 0.486 8.837 8.380 -0.048 0.000 0.431 93 R N -2.188 118.250 120.500 -0.103 0.000 2.411 93 R HA 0.034 4.320 4.340 -0.091 0.000 0.176 93 R C -1.265 174.930 176.300 -0.174 0.000 1.072 93 R CA 0.179 56.213 56.100 -0.110 0.000 1.132 93 R CB 1.635 31.892 30.300 -0.072 0.000 1.203 93 R HN -0.407 7.796 8.270 -0.111 0.000 0.537 94 K N -1.522 118.770 120.400 -0.181 0.000 6.951 94 K HA -0.180 4.028 4.320 -0.187 0.000 0.575 94 K C -1.574 174.932 176.600 -0.156 0.000 2.580 94 K CA 0.591 56.752 56.287 -0.211 0.000 2.030 94 K CB 0.312 32.604 32.500 -0.347 0.000 2.303 94 K HN -0.414 7.748 8.250 -0.147 0.000 0.183 95 Q N 1.541 121.261 119.800 -0.133 0.000 2.237 95 Q HA 0.027 4.316 4.340 -0.086 0.000 0.219 95 Q C -1.351 174.594 176.000 -0.093 0.000 0.999 95 Q CA -0.536 55.209 55.803 -0.097 0.000 0.959 95 Q CB 0.989 29.681 28.738 -0.077 0.000 1.173 95 Q HN -0.015 8.169 8.270 -0.144 0.000 0.527 96 D N 0.565 120.923 120.400 -0.070 0.000 2.342 96 D HA -0.178 4.419 4.640 -0.071 0.000 0.260 96 D C -0.879 175.396 176.300 -0.042 0.000 1.278 96 D CA 0.828 54.792 54.000 -0.060 0.000 0.910 96 D CB -0.487 40.282 40.800 -0.052 0.000 1.079 96 D HN 0.087 8.420 8.370 -0.062 0.000 0.496 97 K N 3.159 123.542 120.400 -0.029 0.000 2.533 97 K HA 0.146 4.472 4.320 0.009 0.000 0.284 97 K C -1.014 175.610 176.600 0.041 0.000 1.025 97 K CA -1.680 54.615 56.287 0.014 0.000 0.900 97 K CB 2.589 35.106 32.500 0.028 0.000 1.519 97 K HN -0.223 8.000 8.250 -0.044 0.000 0.432 98 R N 0.766 121.310 120.500 0.074 0.000 2.853 98 R HA -0.169 4.168 4.340 -0.006 0.000 0.238 98 R C -1.434 174.868 176.300 0.003 0.000 1.538 98 R CA 1.129 57.247 56.100 0.030 0.000 1.166 98 R CB -1.233 29.088 30.300 0.034 0.000 1.201 98 R HN 0.558 8.878 8.270 0.082 0.000 0.606 99 F N -1.503 118.355 119.950 -0.155 0.000 2.817 99 F HA -0.014 4.423 4.527 -0.151 0.000 0.419 99 F C -1.876 173.686 175.800 -0.398 0.000 0.901 99 F CA 0.656 58.542 58.000 -0.189 0.000 0.920 99 F CB 3.410 42.349 39.000 -0.101 0.000 1.287 99 F HN 0.205 8.439 8.300 -0.019 0.054 0.562 100 A N -1.646 120.988 122.820 -0.310 0.000 2.284 100 A HA 0.681 4.811 4.320 -0.497 -0.108 0.317 100 A C -2.503 174.625 177.584 -0.759 0.000 1.120 100 A CA -1.905 49.846 52.037 -0.476 0.000 0.900 100 A CB 2.938 21.805 19.000 -0.222 0.000 1.319 100 A HN -0.536 7.490 8.150 -0.206 0.000 0.494 101 F N -6.306 113.609 119.950 -0.058 0.000 2.591 101 F HA 0.587 5.270 4.527 -0.068 -0.198 0.309 101 F C -1.301 174.414 175.800 -0.141 0.000 1.098 101 F CA -1.920 56.004 58.000 -0.127 0.000 0.937 101 F CB 4.314 43.123 39.000 -0.318 0.000 1.250 101 F HN 0.584 8.664 8.300 -0.193 0.105 0.447 102 I N 1.292 121.910 120.570 0.080 0.000 2.291 102 I HA 0.174 4.338 4.170 -0.010 0.000 0.290 102 I C -0.558 175.566 176.117 0.011 0.000 1.050 102 I CA -1.878 59.435 61.300 0.022 0.000 1.245 102 I CB -0.504 37.513 38.000 0.027 0.000 1.405 102 I HN 0.102 8.272 8.210 0.137 0.123 0.478 103 R N 8.691 129.135 120.500 -0.094 0.000 2.419 103 R HA 0.141 4.611 4.340 -0.010 -0.136 0.305 103 R C 0.200 176.457 176.300 -0.073 0.000 1.242 103 R CA -0.058 55.952 56.100 -0.150 0.000 1.105 103 R CB -0.374 29.619 30.300 -0.512 0.000 1.116 103 R HN 0.604 8.800 8.270 -0.124 0.000 0.523 104 S N 5.458 121.123 115.700 -0.058 0.000 4.139 104 S HA -0.028 4.420 4.470 -0.037 0.000 0.215 104 S C -1.027 173.480 174.600 -0.155 0.000 1.390 104 S CA -1.058 57.100 58.200 -0.069 0.000 0.885 104 S CB -0.481 62.700 63.200 -0.032 0.000 1.560 104 S HN -0.095 8.208 8.310 -0.012 0.000 0.449 105 D N 7.812 128.110 120.400 -0.171 0.000 2.359 105 D HA 0.021 4.582 4.640 -0.333 -0.121 0.250 105 D C 0.027 176.227 176.300 -0.167 0.000 1.264 105 D CA 0.700 54.554 54.000 -0.244 0.000 0.911 105 D CB -0.378 40.261 40.800 -0.268 0.000 1.056 105 D HN -0.250 8.001 8.370 -0.094 0.062 0.499 106 S N 7.374 122.977 115.700 -0.163 0.000 3.965 106 S HA 0.145 4.559 4.470 -0.093 0.000 0.195 106 S C 0.305 174.839 174.600 -0.110 0.000 1.449 106 S CA -0.672 57.459 58.200 -0.114 0.000 0.965 106 S CB -1.440 61.700 63.200 -0.100 0.000 1.459 106 S HN 0.173 8.360 8.310 -0.205 0.000 0.476 107 G N 5.529 114.264 108.800 -0.107 0.000 2.609 107 G HA2 -0.335 3.578 3.960 -0.079 0.000 0.288 107 G HA3 -0.335 3.582 3.960 -0.073 0.000 0.288 107 G C -2.197 172.618 174.900 -0.141 0.000 1.211 107 G CA 0.504 45.546 45.100 -0.095 0.000 0.963 107 G HN -0.403 7.754 8.290 -0.112 0.066 0.541 108 P HA 0.057 4.212 4.420 -0.441 0.000 0.231 108 P C -1.285 175.734 177.300 -0.468 0.000 1.168 108 P CA 0.797 63.666 63.100 -0.385 0.000 0.779 108 P CB 0.448 31.988 31.700 -0.268 0.000 0.844 109 T N -3.681 110.717 114.554 -0.260 0.000 2.863 109 T HA 0.475 4.868 4.350 -0.202 -0.165 0.285 109 T C -1.353 173.159 174.700 -0.314 0.000 1.009 109 T CA -1.879 60.086 62.100 -0.224 0.000 0.989 109 T CB 2.837 71.631 68.868 -0.124 0.000 1.004 109 T HN -0.794 7.324 8.240 -0.202 0.000 0.455 110 T N 3.237 117.485 114.554 -0.509 0.000 2.841 110 T HA 0.466 4.723 4.350 -0.456 -0.180 0.276 110 T C -1.521 172.602 174.700 -0.961 0.000 1.003 110 T CA -2.229 59.461 62.100 -0.682 0.000 0.995 110 T CB 2.199 70.580 68.868 -0.812 0.000 1.260 110 T HN 0.980 8.805 8.240 -0.494 0.118 0.581 111 S N 0.242 115.534 115.700 -0.679 0.000 2.533 111 S HA 0.288 4.503 4.470 -0.424 0.000 0.271 111 S C -2.019 172.641 174.600 0.100 0.000 1.143 111 S CA -0.020 57.981 58.200 -0.332 0.000 0.891 111 S CB 2.976 66.111 63.200 -0.108 0.000 1.105 111 S HN 0.464 8.463 8.310 -0.518 0.000 0.468 112 F N 3.672 123.691 119.950 0.115 0.000 2.325 112 F HA 0.521 5.227 4.527 0.072 -0.136 0.369 112 F C 0.576 176.498 175.800 0.203 0.000 1.095 112 F CA -3.243 54.848 58.000 0.151 0.000 1.082 112 F CB 0.435 39.550 39.000 0.192 0.000 1.289 112 F HN 0.103 8.541 8.300 0.386 0.094 0.462 113 E N 6.225 126.599 120.200 0.291 0.000 2.390 113 E HA 0.054 4.517 4.350 0.189 0.000 0.261 113 E C -0.928 175.804 176.600 0.221 0.000 1.076 113 E CA 0.156 56.670 56.400 0.191 0.000 0.905 113 E CB 2.041 31.795 29.700 0.090 0.000 0.984 113 E HN 0.383 8.883 8.360 0.232 0.000 0.427 114 S N 2.638 118.421 115.700 0.138 0.000 2.526 114 S HA 0.545 5.254 4.470 0.168 -0.138 0.293 114 S C -0.648 173.966 174.600 0.023 0.000 1.092 114 S CA -1.641 56.651 58.200 0.153 0.000 0.980 114 S CB 1.985 65.358 63.200 0.287 0.000 1.048 114 S HN -0.222 8.103 8.310 0.024 0.000 0.483 115 A N 8.094 130.880 122.820 -0.056 0.000 2.344 115 A HA -0.451 3.970 4.320 -0.082 -0.150 0.305 115 A C -1.755 175.769 177.584 -0.100 0.000 2.061 115 A CA 2.191 54.190 52.037 -0.064 0.000 1.029 115 A CB -1.003 17.990 19.000 -0.011 0.000 1.432 115 A HN 0.765 8.816 8.150 -0.165 0.000 0.678 116 A N -3.949 118.825 122.820 -0.077 0.000 2.249 116 A HA 0.059 4.346 4.320 -0.056 0.000 0.127 116 A C -1.088 176.461 177.584 -0.059 0.000 1.452 116 A CA 1.110 53.106 52.037 -0.068 0.000 2.329 116 A CB 0.261 19.217 19.000 -0.074 0.000 2.363 116 A HN -0.198 7.889 8.150 -0.072 0.019 1.122 117 C N -0.168 119.096 119.300 -0.061 0.000 2.863 117 C HA 0.236 4.671 4.460 -0.043 0.000 0.288 117 C C -0.622 174.309 174.990 -0.098 0.000 1.289 117 C CA 1.742 60.726 59.018 -0.057 0.000 1.720 117 C CB -1.942 25.774 27.740 -0.040 0.000 2.153 117 C HN 0.278 8.834 8.230 -0.061 -0.362 0.497 118 P HA 0.011 4.303 4.420 -0.212 0.000 0.279 118 P C -0.968 176.213 177.300 -0.198 0.000 1.282 118 P CA 0.064 63.066 63.100 -0.163 0.000 0.788 118 P CB 0.958 32.592 31.700 -0.111 0.000 1.139 119 G N -3.249 105.383 108.800 -0.279 0.000 2.130 119 G HA2 -0.193 3.653 3.960 -0.190 0.000 0.222 119 G HA3 -0.193 3.905 3.960 -0.070 -0.180 0.222 119 G C -2.032 172.566 174.900 -0.502 0.000 1.694 119 G CA -0.350 44.607 45.100 -0.237 0.000 1.432 119 G HN 0.109 8.210 8.290 -0.314 0.000 0.476 120 W N -0.173 120.961 121.300 -0.276 0.000 3.047 120 W HA 0.245 4.773 4.660 -0.220 0.000 0.341 120 W C -2.127 174.219 176.519 -0.288 0.000 1.225 120 W CA -0.668 56.548 57.345 -0.215 0.000 1.150 120 W CB 4.212 33.670 29.460 -0.004 0.000 1.470 120 W HN -0.128 7.992 8.180 -0.100 0.000 0.578 121 F N -0.856 119.301 119.950 0.345 0.000 2.445 121 F HA 0.696 5.574 4.527 0.202 -0.230 0.348 121 F C 1.118 177.067 175.800 0.249 0.000 1.125 121 F CA -2.049 56.092 58.000 0.235 0.000 0.983 121 F CB 1.797 40.888 39.000 0.151 0.000 1.198 121 F HN 0.927 9.502 8.300 0.631 0.103 0.436 122 L N -1.337 120.136 121.223 0.417 0.000 4.652 122 L HA -0.425 4.302 4.340 0.450 -0.116 0.521 122 L C -0.844 176.240 176.870 0.356 0.000 0.899 122 L CA 1.974 57.043 54.840 0.382 0.000 0.938 122 L CB -3.270 38.972 42.059 0.305 0.000 1.704 122 L HN 0.373 8.831 8.230 0.380 0.000 1.127 123 C N -1.463 118.012 119.300 0.291 0.000 2.589 123 C HA 0.148 4.876 4.460 0.271 -0.106 0.409 123 C C -0.773 174.291 174.990 0.123 0.000 1.851 123 C CA 0.263 59.414 59.018 0.222 0.000 1.823 123 C CB 2.167 30.001 27.740 0.157 0.000 1.985 123 C HN -0.314 8.030 8.230 0.292 0.061 0.472 124 T N -0.856 113.708 114.554 0.017 0.000 2.942 124 T HA 0.049 4.395 4.350 -0.142 -0.081 0.327 124 T C -1.676 172.929 174.700 -0.159 0.000 1.360 124 T CA 0.133 62.138 62.100 -0.158 0.000 1.055 124 T CB 2.344 70.966 68.868 -0.410 0.000 1.261 124 T HN -0.103 8.167 8.240 0.048 0.000 0.485 125 A N 5.166 127.869 122.820 -0.195 0.000 2.531 125 A HA 0.030 4.290 4.320 -0.101 0.000 0.236 125 A C -0.731 176.746 177.584 -0.179 0.000 1.062 125 A CA 1.069 53.011 52.037 -0.157 0.000 0.760 125 A CB 0.315 19.221 19.000 -0.158 0.000 0.995 125 A HN 0.191 8.205 8.150 -0.226 0.000 0.501 126 M N 1.498 121.026 119.600 -0.119 0.000 2.123 126 M HA -0.092 4.316 4.480 -0.121 0.000 0.263 126 M C 0.247 176.475 176.300 -0.119 0.000 1.069 126 M CA 2.251 57.486 55.300 -0.109 0.000 1.133 126 M CB 0.247 32.806 32.600 -0.067 0.000 1.356 126 M HN 0.309 8.545 8.290 -0.090 0.000 0.415 127 E N -1.860 118.281 120.200 -0.098 0.000 2.285 127 E HA 0.108 4.411 4.350 -0.078 0.000 0.254 127 E C 0.253 176.800 176.600 -0.088 0.000 1.011 127 E CA -1.385 54.968 56.400 -0.078 0.000 0.873 127 E CB 0.818 30.492 29.700 -0.044 0.000 1.229 127 E HN -0.303 8.005 8.360 -0.088 0.000 0.422 128 A N 1.244 124.037 122.820 -0.044 0.000 3.029 128 A HA -0.020 4.455 4.320 -0.059 -0.190 0.256 128 A C -0.696 176.864 177.584 -0.040 0.000 1.913 128 A CA 0.698 52.718 52.037 -0.028 0.000 1.493 128 A CB -1.606 17.423 19.000 0.048 0.000 0.918 128 A HN 0.568 8.707 8.150 -0.018 0.000 0.616 129 D N -2.141 118.214 120.400 -0.075 0.000 1.810 129 D HA -0.012 4.600 4.640 -0.047 0.000 0.468 129 D C 0.230 176.481 176.300 -0.081 0.000 1.071 129 D CA 0.689 54.653 54.000 -0.060 0.000 1.103 129 D CB 0.596 41.374 40.800 -0.036 0.000 1.846 129 D HN 0.156 8.388 8.370 -0.104 0.076 0.522 130 Q N 0.677 120.419 119.800 -0.097 0.000 2.256 130 Q HA 0.446 4.739 4.340 -0.078 0.000 0.232 130 Q C -1.871 174.040 176.000 -0.147 0.000 0.965 130 Q CA -1.688 54.055 55.803 -0.099 0.000 0.908 130 Q CB 0.912 29.601 28.738 -0.082 0.000 1.209 130 Q HN -0.017 8.197 8.270 -0.093 0.000 0.489 131 P HA 0.285 4.661 4.420 -0.219 -0.088 0.325 131 P C -1.225 175.966 177.300 -0.181 0.000 1.298 131 P CA -1.361 61.644 63.100 -0.158 0.000 0.771 131 P CB 1.652 33.301 31.700 -0.085 0.000 1.389 132 V N 0.003 119.830 119.914 -0.144 0.000 2.673 132 V HA -0.219 3.795 4.120 -0.176 0.000 0.303 132 V C -0.787 175.303 176.094 -0.008 0.000 1.046 132 V CA 0.535 62.791 62.300 -0.073 0.000 1.126 132 V CB 0.516 32.395 31.823 0.093 0.000 0.934 132 V HN -0.419 7.711 8.190 -0.101 0.000 0.487 133 S N 8.613 124.327 115.700 0.024 0.000 2.733 133 S HA 0.179 4.670 4.470 0.036 0.000 0.294 133 S C -1.289 173.403 174.600 0.154 0.000 1.149 133 S CA -1.883 56.353 58.200 0.061 0.000 1.034 133 S CB 1.691 64.911 63.200 0.034 0.000 1.015 133 S HN 0.187 8.401 8.310 0.010 0.101 0.486 134 L N 6.263 127.586 121.223 0.167 0.000 2.302 134 L HA 0.225 4.814 4.340 0.346 -0.041 0.285 134 L C -0.257 176.833 176.870 0.367 0.000 1.090 134 L CA -0.867 54.143 54.840 0.284 0.000 0.866 134 L CB -1.264 40.957 42.059 0.270 0.000 1.244 134 L HN 0.485 8.768 8.230 0.090 0.000 0.435 135 T N -0.385 114.438 114.554 0.449 0.000 2.824 135 T HA 0.179 4.798 4.350 0.447 0.000 0.277 135 T C 0.759 175.884 174.700 0.709 0.000 0.975 135 T CA -2.209 60.188 62.100 0.495 0.000 0.966 135 T CB 2.142 71.186 68.868 0.295 0.000 1.054 135 T HN 0.103 8.496 8.240 0.399 0.086 0.533 136 N N -1.603 117.407 118.700 0.516 0.000 2.424 136 N HA -0.107 4.774 4.740 0.236 0.000 0.178 136 N C -0.711 174.860 175.510 0.102 0.000 1.060 136 N CA 1.571 54.800 53.050 0.298 0.000 0.901 136 N CB 0.011 38.607 38.487 0.182 0.000 0.979 136 N HN 0.449 9.077 8.380 0.413 0.000 0.451 137 M N -1.067 118.510 119.600 -0.038 0.000 2.619 137 M HA 0.347 4.525 4.480 -0.504 0.000 0.297 137 M C -2.907 173.178 176.300 -0.359 0.000 1.229 137 M CA -2.992 52.130 55.300 -0.297 0.000 0.860 137 M CB 2.575 35.099 32.600 -0.126 0.000 1.741 137 M HN -0.839 7.513 8.290 0.102 0.000 0.462 138 P HA 0.123 4.429 4.420 -0.190 0.000 0.302 138 P C -0.879 176.366 177.300 -0.092 0.000 1.301 138 P CA -0.702 62.254 63.100 -0.240 0.000 0.745 138 P CB 0.741 32.290 31.700 -0.252 0.000 1.331 139 D N -0.128 120.246 120.400 -0.043 0.000 2.671 139 D HA -0.026 4.610 4.640 -0.006 0.000 0.228 139 D C -0.199 176.085 176.300 -0.028 0.000 1.102 139 D CA -0.023 53.967 54.000 -0.017 0.000 1.044 139 D CB -1.787 39.014 40.800 0.002 0.000 1.113 139 D HN 0.211 8.558 8.370 -0.039 0.000 0.480 140 E N 2.233 122.410 120.200 -0.038 0.000 2.462 140 E HA 0.147 4.479 4.350 -0.030 0.000 0.255 140 E C 0.324 176.911 176.600 -0.023 0.000 1.311 140 E CA -0.600 55.780 56.400 -0.034 0.000 1.629 140 E CB -1.377 28.294 29.700 -0.047 0.000 1.510 140 E HN -0.294 7.960 8.360 -0.046 0.078 0.438 141 G N 0.966 109.756 108.800 -0.016 0.000 2.368 141 G HA2 -0.369 3.585 3.960 -0.010 0.000 0.290 141 G HA3 -0.369 3.583 3.960 -0.012 0.000 0.290 141 G C -1.486 173.410 174.900 -0.008 0.000 1.098 141 G CA 0.562 45.656 45.100 -0.011 0.000 1.073 141 G HN 0.492 8.678 8.290 -0.015 0.094 0.511 142 V N -0.031 119.881 119.914 -0.003 0.000 3.671 142 V HA 0.298 4.420 4.120 0.002 0.000 0.202 142 V C -0.653 175.446 176.094 0.007 0.000 1.188 142 V CA -0.146 62.157 62.300 0.004 0.000 1.325 142 V CB 1.375 33.203 31.823 0.008 0.000 1.470 142 V HN -0.085 8.104 8.190 -0.002 0.000 0.520 143 M N -4.436 115.174 119.600 0.016 0.000 3.223 143 M HA 0.309 4.785 4.480 -0.007 0.000 0.282 143 M C -1.787 174.529 176.300 0.027 0.000 1.346 143 M CA -0.535 54.772 55.300 0.012 0.000 0.789 143 M CB 4.074 36.685 32.600 0.019 0.000 1.724 143 M HN -0.474 7.830 8.290 0.023 0.000 0.447 144 V N 0.699 120.628 119.914 0.024 0.000 2.299 144 V HA 0.102 4.258 4.120 0.060 0.000 0.255 144 V C -1.034 175.180 176.094 0.200 0.000 1.100 144 V CA 0.278 62.618 62.300 0.068 0.000 0.938 144 V CB -0.797 31.031 31.823 0.009 0.000 1.139 144 V HN 0.310 8.494 8.190 -0.010 0.000 0.490 145 T N 6.350 121.013 114.554 0.182 0.000 3.218 145 T HA 0.163 4.767 4.350 0.424 0.000 0.241 145 T C -1.369 173.367 174.700 0.060 0.000 0.929 145 T CA -1.295 60.934 62.100 0.214 0.000 0.979 145 T CB -0.253 68.704 68.868 0.148 0.000 1.129 145 T HN -0.228 8.077 8.240 0.108 0.000 0.559 146 K N -0.709 119.759 120.400 0.114 0.000 2.984 146 K HA 0.225 4.571 4.320 -0.153 -0.118 0.211 146 K C -1.882 174.774 176.600 0.094 0.000 1.174 146 K CA -1.254 55.025 56.287 -0.015 0.000 0.978 146 K CB -0.677 31.819 32.500 -0.007 0.000 1.212 146 K HN -0.642 7.699 8.250 0.306 0.093 0.589 147 F N -1.385 118.560 119.950 -0.008 0.000 2.532 147 F HA 0.313 4.859 4.527 0.031 0.000 0.321 147 F C -2.200 173.640 175.800 0.066 0.000 1.089 147 F CA -2.209 55.816 58.000 0.043 0.000 0.926 147 F CB 2.052 41.142 39.000 0.150 0.000 1.168 147 F HN 0.018 8.011 8.300 -0.512 0.000 0.459 148 Y N 3.015 123.384 120.300 0.115 0.000 2.359 148 Y HA 0.316 5.171 4.550 0.135 -0.224 0.330 148 Y C -1.560 174.602 175.900 0.437 0.000 1.143 148 Y CA -0.435 57.751 58.100 0.143 0.000 1.318 148 Y CB 1.668 40.048 38.460 -0.133 0.000 1.234 148 Y HN 0.316 8.738 8.280 0.236 0.000 0.522 149 F N 8.305 128.422 119.950 0.280 0.000 2.391 149 F HA 0.328 5.207 4.527 0.587 0.000 0.359 149 F C -0.945 175.188 175.800 0.555 0.000 1.122 149 F CA -0.660 57.628 58.000 0.481 0.000 1.120 149 F CB 1.135 40.304 39.000 0.281 0.000 1.142 149 F HN -0.423 7.957 8.300 0.133 0.000 0.483 150 Q N 6.359 126.291 119.800 0.219 0.000 2.365 150 Q HA 0.402 4.794 4.340 0.087 0.000 0.269 150 Q C -2.106 173.350 176.000 -0.907 0.000 1.061 150 Q CA -1.967 53.770 55.803 -0.108 0.000 0.816 150 Q CB 4.315 33.048 28.738 -0.008 0.000 1.325 150 Q HN 0.604 8.970 8.270 0.160 0.000 0.446 151 E N 2.057 121.871 120.200 -0.645 0.000 2.221 151 E HA 0.296 4.041 4.350 -1.205 -0.118 0.268 151 E C -0.604 175.791 176.600 -0.341 0.000 0.933 151 E CA -1.065 54.916 56.400 -0.699 0.000 0.809 151 E CB 2.154 31.668 29.700 -0.309 0.000 1.190 151 E HN 0.295 8.489 8.360 -0.277 0.000 0.406 152 D N 1.594 121.829 120.400 -0.276 0.000 3.396 152 D HA -0.358 4.205 4.640 -0.128 0.000 0.196 152 D C -0.106 176.106 176.300 -0.147 0.000 1.347 152 D CA 2.066 55.973 54.000 -0.155 0.000 1.106 152 D CB -0.537 40.205 40.800 -0.097 0.000 0.619 152 D HN 0.601 8.671 8.370 -0.328 0.103 0.728 153 E N 0.000 120.135 120.200 -0.108 0.000 2.725 153 E HA 0.000 4.285 4.350 -0.108 0.000 0.291 153 E CA 0.000 56.341 56.400 -0.099 0.000 0.976 153 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 153 E HN 0.000 8.305 8.360 -0.091 0.000 0.440