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 1wpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFWKTLQRQ PRTISLFTND IASNIKSQKC LQLLKGDVSH RFDVEIANRF DATA SEQUENCE PTWDQLQYMR TSCPQGPVSL QRQIPKLDSV LKYKHTDPTF GMDLQKCVQR DATA SEQUENCE GLWNPKEALW VDWENKLVGN EPADIDKYII QRK 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 4.578 4.480 0.163 0.000 0.227 1 M C 0.000 176.068 176.300 -0.387 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 S N -0.128 115.393 115.700 -0.297 0.000 3.551 2 S HA -0.264 4.035 4.470 -0.284 0.000 0.547 2 S C -2.143 171.970 174.600 -0.811 0.000 0.699 2 S CA 0.908 58.830 58.200 -0.463 0.000 1.399 2 S CB -0.093 62.838 63.200 -0.448 0.000 0.922 2 S HN 0.194 8.433 8.310 -0.118 0.000 0.818 3 F N -0.837 119.054 119.950 -0.098 0.000 2.779 3 F HA 0.184 4.693 4.527 -0.031 0.000 0.316 3 F C -0.756 174.984 175.800 -0.100 0.000 1.164 3 F CA -0.737 57.238 58.000 -0.042 0.000 0.924 3 F CB 1.581 40.618 39.000 0.062 0.000 1.348 3 F HN -0.580 7.680 8.300 -0.066 0.000 0.467 4 W N 1.402 122.852 121.300 0.249 0.000 2.480 4 W HA 0.010 4.731 4.660 0.102 0.000 0.299 4 W C 1.743 178.327 176.519 0.107 0.000 1.187 4 W CA 2.616 60.039 57.345 0.131 0.000 1.347 4 W CB -0.002 29.518 29.460 0.099 0.000 1.121 4 W HN 0.321 8.959 8.180 0.763 0.000 0.533 5 K N -4.096 116.500 120.400 0.328 0.000 2.365 5 K HA 0.022 4.445 4.320 0.172 0.000 0.197 5 K C -0.553 176.141 176.600 0.157 0.000 1.042 5 K CA -0.241 56.155 56.287 0.183 0.000 0.987 5 K CB -0.943 31.616 32.500 0.098 0.000 0.779 5 K HN -0.035 8.437 8.250 0.370 0.000 0.484 6 T N -1.832 112.849 114.554 0.212 0.000 2.229 6 T HA -0.235 4.313 4.350 0.330 0.000 0.536 6 T C -1.218 173.554 174.700 0.120 0.000 0.847 6 T CA 0.908 63.130 62.100 0.204 0.000 2.843 6 T CB -0.599 68.358 68.868 0.148 0.000 1.698 6 T HN -0.597 7.772 8.240 0.313 0.058 0.408 7 L N 1.851 123.118 121.223 0.074 0.000 2.672 7 L HA 0.158 4.532 4.340 0.056 0.000 0.256 7 L C -2.302 174.572 176.870 0.007 0.000 0.946 7 L CA -0.809 54.063 54.840 0.053 0.000 0.889 7 L CB 2.687 44.811 42.059 0.108 0.000 1.441 7 L HN -0.482 7.762 8.230 0.022 0.000 0.418 8 Q N 1.913 121.728 119.800 0.025 0.000 2.235 8 Q HA 0.239 4.577 4.340 -0.003 0.000 0.250 8 Q C -0.138 175.875 176.000 0.022 0.000 0.909 8 Q CA -0.217 55.594 55.803 0.014 0.000 0.910 8 Q CB 1.245 29.996 28.738 0.022 0.000 1.223 8 Q HN 0.312 8.597 8.270 0.026 0.000 0.432 9 R N 0.121 120.626 120.500 0.009 0.000 2.532 9 R HA -0.345 4.001 4.340 0.009 0.000 0.317 9 R C -1.693 174.646 176.300 0.065 0.000 1.026 9 R CA 0.087 56.202 56.100 0.025 0.000 0.846 9 R CB -0.654 29.662 30.300 0.026 0.000 2.375 9 R HN 0.473 8.739 8.270 -0.006 0.000 0.497 10 Q N 1.044 120.855 119.800 0.018 0.000 2.261 10 Q HA 0.197 4.586 4.340 0.082 0.000 0.252 10 Q C -1.589 174.418 176.000 0.011 0.000 0.915 10 Q CA -1.907 53.900 55.803 0.007 0.000 0.915 10 Q CB 0.617 29.306 28.738 -0.082 0.000 1.204 10 Q HN 0.003 8.261 8.270 -0.021 0.000 0.421 11 P HA 0.074 4.536 4.420 0.070 0.000 0.312 11 P C -1.712 175.599 177.300 0.018 0.000 1.307 11 P CA -0.624 62.496 63.100 0.033 0.000 0.738 11 P CB 1.311 33.054 31.700 0.072 0.000 1.422 12 R N -3.741 116.806 120.500 0.077 0.000 3.578 12 R HA 0.195 4.584 4.340 0.083 0.000 0.131 12 R C -1.342 175.048 176.300 0.151 0.000 0.722 12 R CA 2.142 58.300 56.100 0.096 0.000 1.328 12 R CB 2.834 33.183 30.300 0.080 0.000 1.650 12 R HN 0.026 8.370 8.270 0.123 0.000 0.485 13 T N 2.830 117.488 114.554 0.173 0.000 2.727 13 T HA 0.125 4.576 4.350 0.168 0.000 0.298 13 T C -1.337 173.548 174.700 0.309 0.000 0.942 13 T CA 1.396 63.616 62.100 0.200 0.000 0.997 13 T CB 0.230 69.198 68.868 0.166 0.000 0.917 13 T HN -0.195 8.289 8.240 0.172 -0.141 0.487 14 I N 8.284 129.035 120.570 0.303 0.000 2.306 14 I HA 0.157 4.777 4.170 0.750 0.000 0.288 14 I C -1.557 174.826 176.117 0.444 0.000 1.036 14 I CA -2.509 59.021 61.300 0.384 0.000 1.221 14 I CB -1.568 36.431 38.000 -0.001 0.000 1.385 14 I HN -0.271 8.088 8.210 0.247 0.000 0.472 15 S N 7.734 123.830 115.700 0.659 0.000 2.404 15 S HA 0.326 5.013 4.470 0.362 0.000 0.309 15 S C -1.836 173.160 174.600 0.661 0.000 1.076 15 S CA -0.396 58.115 58.200 0.518 0.000 1.095 15 S CB 0.342 63.822 63.200 0.468 0.000 0.972 15 S HN 0.280 9.112 8.310 0.870 0.000 0.484 16 L N 6.605 128.135 121.223 0.511 0.000 2.307 16 L HA 0.821 5.703 4.340 0.615 -0.172 0.284 16 L C -2.064 175.112 176.870 0.510 0.000 1.023 16 L CA -1.692 53.454 54.840 0.509 0.000 0.810 16 L CB 2.641 44.886 42.059 0.310 0.000 1.231 16 L HN 0.241 8.678 8.230 0.345 0.000 0.423 17 F N 6.367 126.404 119.950 0.146 0.000 2.440 17 F HA 1.065 5.902 4.527 0.096 -0.253 0.328 17 F C 0.446 176.301 175.800 0.092 0.000 1.070 17 F CA -2.508 55.554 58.000 0.103 0.000 1.011 17 F CB 3.222 42.272 39.000 0.083 0.000 1.226 17 F HN 1.129 9.707 8.300 0.647 0.111 0.491 18 T N 1.319 115.996 114.554 0.205 0.000 2.867 18 T HA 0.149 4.586 4.350 0.146 0.000 0.282 18 T C -1.167 173.626 174.700 0.156 0.000 1.000 18 T CA -0.108 62.080 62.100 0.146 0.000 1.042 18 T CB 1.352 70.272 68.868 0.087 0.000 0.973 18 T HN -0.001 8.316 8.240 0.128 0.000 0.465 19 N N 1.746 120.522 118.700 0.125 0.000 2.639 19 N HA 0.035 4.847 4.740 0.119 0.000 0.265 19 N C -2.089 173.475 175.510 0.091 0.000 1.689 19 N CA -0.251 52.863 53.050 0.108 0.000 0.813 19 N CB 1.858 40.398 38.487 0.089 0.000 1.353 19 N HN 0.262 8.709 8.380 0.111 0.000 0.510 20 D N -3.000 117.457 120.400 0.095 0.000 11.016 20 D HA -0.305 4.386 4.640 0.084 0.000 0.361 20 D C -1.206 175.138 176.300 0.074 0.000 3.114 20 D CA 2.089 56.142 54.000 0.088 0.000 2.623 20 D CB 0.797 41.660 40.800 0.105 0.000 1.149 20 D HN -0.076 8.353 8.370 0.098 0.000 0.935 21 I N -4.851 115.759 120.570 0.066 0.000 1.619 21 I HA 0.121 4.394 4.170 0.054 -0.071 0.319 21 I C -2.000 174.147 176.117 0.050 0.000 0.561 21 I CA 0.181 61.515 61.300 0.056 0.000 3.038 21 I CB 1.393 39.425 38.000 0.052 0.000 1.674 21 I HN 0.120 8.371 8.210 0.067 0.000 0.514 22 A N 0.573 123.419 122.820 0.043 0.000 3.827 22 A HA 0.305 4.649 4.320 0.040 0.000 0.199 22 A C -0.369 177.236 177.584 0.034 0.000 0.867 22 A CA -1.236 50.823 52.037 0.037 0.000 0.776 22 A CB 1.450 20.469 19.000 0.031 0.000 1.446 22 A HN -0.267 7.908 8.150 0.042 0.000 0.768 23 S N 0.788 116.504 115.700 0.027 0.000 2.433 23 S HA -0.376 4.107 4.470 0.023 0.000 0.270 23 S C 0.039 174.653 174.600 0.024 0.000 1.068 23 S CA 3.066 61.279 58.200 0.023 0.000 1.375 23 S CB 0.107 63.317 63.200 0.017 0.000 1.255 23 S HN 0.267 8.592 8.310 0.025 0.000 0.442 24 N N 1.140 119.852 118.700 0.021 0.000 2.482 24 N HA -0.008 4.744 4.740 0.021 0.000 0.242 24 N C 0.089 175.616 175.510 0.030 0.000 1.100 24 N CA -0.004 53.059 53.050 0.021 0.000 0.946 24 N CB -0.482 38.014 38.487 0.015 0.000 1.227 24 N HN -0.057 8.334 8.380 0.019 0.000 0.508 25 I N 3.689 124.281 120.570 0.036 0.000 2.300 25 I HA -0.525 3.675 4.170 0.051 0.000 0.252 25 I C 0.413 176.559 176.117 0.048 0.000 1.119 25 I CA 3.166 64.495 61.300 0.048 0.000 1.384 25 I CB 0.075 38.108 38.000 0.056 0.000 1.062 25 I HN -0.117 8.114 8.210 0.035 0.000 0.426 26 K N -3.174 117.249 120.400 0.038 0.000 2.044 26 K HA -0.235 4.112 4.320 0.045 0.000 0.204 26 K C 1.601 178.219 176.600 0.030 0.000 1.045 26 K CA 3.101 59.409 56.287 0.034 0.000 0.951 26 K CB -0.213 32.300 32.500 0.022 0.000 0.738 26 K HN -0.157 8.096 8.250 0.031 0.016 0.443 27 S N -0.960 114.752 115.700 0.020 0.000 2.344 27 S HA -0.347 4.128 4.470 0.008 0.000 0.217 27 S C 2.185 176.796 174.600 0.019 0.000 1.033 27 S CA 3.263 61.471 58.200 0.013 0.000 1.017 27 S CB -0.292 62.911 63.200 0.006 0.000 0.941 27 S HN -0.478 7.843 8.310 0.018 0.000 0.430 28 Q N 1.014 120.827 119.800 0.023 0.000 2.290 28 Q HA -0.353 3.999 4.340 0.020 0.000 0.211 28 Q C 1.253 177.275 176.000 0.035 0.000 0.991 28 Q CA 2.498 58.317 55.803 0.026 0.000 0.893 28 Q CB -0.249 28.507 28.738 0.029 0.000 0.913 28 Q HN 0.265 8.439 8.270 0.022 0.109 0.428 29 K N -1.664 118.762 120.400 0.044 0.000 1.968 29 K HA -0.243 4.115 4.320 0.063 0.000 0.222 29 K C 2.022 178.657 176.600 0.058 0.000 1.043 29 K CA 2.510 58.833 56.287 0.060 0.000 0.991 29 K CB -0.092 32.453 32.500 0.075 0.000 0.744 29 K HN -0.598 7.536 8.250 0.042 0.142 0.445 30 C N -2.441 116.891 119.300 0.054 0.000 2.611 30 C HA -0.008 4.482 4.460 0.050 0.000 0.283 30 C C 2.194 177.196 174.990 0.019 0.000 1.340 30 C CA 2.446 61.491 59.018 0.044 0.000 1.716 30 C CB 0.604 28.375 27.740 0.053 0.000 2.134 30 C HN -0.585 7.677 8.230 0.053 0.000 0.526 31 L N 0.204 121.433 121.223 0.009 0.000 2.082 31 L HA -0.487 3.840 4.340 -0.022 0.000 0.223 31 L C 2.705 179.571 176.870 -0.006 0.000 1.086 31 L CA 3.170 58.005 54.840 -0.008 0.000 0.793 31 L CB -1.306 40.748 42.059 -0.008 0.000 0.896 31 L HN 0.024 8.263 8.230 0.014 0.000 0.441 32 Q N -3.945 115.859 119.800 0.006 0.000 2.123 32 Q HA -0.239 4.101 4.340 0.000 0.000 0.199 32 Q C 1.775 177.780 176.000 0.009 0.000 0.966 32 Q CA 1.687 57.494 55.803 0.007 0.000 0.845 32 Q CB -0.026 28.721 28.738 0.015 0.000 0.907 32 Q HN -0.033 8.067 8.270 0.014 0.178 0.439 33 L N -2.161 119.072 121.223 0.016 0.000 1.994 33 L HA -0.157 4.194 4.340 0.018 0.000 0.208 33 L C 2.241 179.114 176.870 0.005 0.000 1.071 33 L CA 2.617 57.467 54.840 0.016 0.000 0.745 33 L CB 0.189 42.264 42.059 0.027 0.000 0.892 33 L HN -0.596 7.530 8.230 0.021 0.116 0.431 34 L N -5.555 115.669 121.223 0.001 0.000 2.465 34 L HA -0.165 4.301 4.340 0.007 -0.122 0.224 34 L C 1.612 178.472 176.870 -0.017 0.000 1.145 34 L CA 0.125 54.963 54.840 -0.003 0.000 0.834 34 L CB -2.168 39.886 42.059 -0.008 0.000 0.944 34 L HN 0.394 8.507 8.230 0.003 0.118 0.451 35 K N -1.477 118.914 120.400 -0.016 0.000 2.633 35 K HA -0.242 4.059 4.320 -0.031 0.000 0.193 35 K C 0.629 177.220 176.600 -0.015 0.000 1.033 35 K CA 0.916 57.191 56.287 -0.020 0.000 0.980 35 K CB -0.558 31.934 32.500 -0.013 0.000 0.800 35 K HN -0.752 7.375 8.250 -0.009 0.117 0.493 36 G N 0.363 109.157 108.800 -0.010 0.000 2.832 36 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.187 36 G HA3 -0.116 3.859 3.960 -0.000 -0.016 0.187 36 G C -0.617 174.276 174.900 -0.011 0.000 1.817 36 G CA -0.399 44.697 45.100 -0.005 0.000 0.896 36 G HN 0.210 8.686 8.290 -0.008 -0.191 0.453 37 D N -0.352 120.043 120.400 -0.008 0.000 1.944 37 D HA -0.066 4.566 4.640 -0.013 0.000 0.262 37 D C 0.922 177.203 176.300 -0.031 0.000 1.127 37 D CA 0.676 54.667 54.000 -0.015 0.000 0.957 37 D CB 0.784 41.577 40.800 -0.010 0.000 1.227 37 D HN -0.152 8.265 8.370 -0.003 -0.049 0.483 38 V N -3.444 116.446 119.914 -0.040 0.000 3.262 38 V HA -0.026 4.051 4.120 -0.071 0.000 0.313 38 V C -1.129 174.930 176.094 -0.058 0.000 1.070 38 V CA -0.779 61.485 62.300 -0.060 0.000 1.049 38 V CB 1.176 32.960 31.823 -0.065 0.000 1.157 38 V HN -0.063 8.103 8.190 -0.039 0.000 0.454 39 S N 0.966 116.586 115.700 -0.134 0.000 2.519 39 S HA 0.501 5.076 4.470 -0.079 -0.152 0.309 39 S C -1.363 173.079 174.600 -0.263 0.000 1.100 39 S CA -1.101 56.984 58.200 -0.193 0.000 1.059 39 S CB 1.605 64.641 63.200 -0.273 0.000 1.008 39 S HN 0.059 8.260 8.310 -0.181 0.000 0.478 40 H N 2.954 121.955 119.070 -0.114 0.000 2.848 40 H HA -0.139 4.305 4.556 -0.188 0.000 0.242 40 H C -0.550 174.765 175.328 -0.021 0.000 1.377 40 H CA 0.963 56.941 56.048 -0.116 0.000 1.060 40 H CB 0.987 30.700 29.762 -0.081 0.000 1.712 40 H HN -0.413 7.848 8.280 -0.032 0.000 0.424 41 R N -2.487 118.084 120.500 0.119 0.000 2.902 41 R HA -0.381 3.976 4.340 0.029 0.000 0.237 41 R C -1.953 174.434 176.300 0.144 0.000 0.777 41 R CA 1.858 58.017 56.100 0.099 0.000 1.747 41 R CB -1.988 28.391 30.300 0.130 0.000 1.248 41 R HN 0.428 8.721 8.270 0.038 0.000 0.577 42 F N -3.797 116.129 119.950 -0.040 0.000 2.640 42 F HA 0.433 4.927 4.527 -0.055 0.000 0.324 42 F C -1.428 174.344 175.800 -0.047 0.000 1.077 42 F CA -2.462 55.500 58.000 -0.063 0.000 0.965 42 F CB 2.299 41.227 39.000 -0.120 0.000 1.351 42 F HN -0.605 7.702 8.300 0.202 0.114 0.487 43 D N 2.042 122.285 120.400 -0.261 0.000 2.280 43 D HA 0.310 4.666 4.640 -0.473 0.000 0.236 43 D C -1.394 174.680 176.300 -0.378 0.000 1.082 43 D CA -0.534 53.249 54.000 -0.361 0.000 0.834 43 D CB 1.727 42.465 40.800 -0.103 0.000 1.100 43 D HN 0.064 8.491 8.370 0.095 0.000 0.486 44 V N 2.562 122.133 119.914 -0.572 0.000 2.509 44 V HA -0.034 4.153 4.120 0.111 0.000 0.284 44 V C -0.811 175.244 176.094 -0.065 0.000 1.047 44 V CA 0.015 62.184 62.300 -0.218 0.000 0.952 44 V CB 0.770 32.423 31.823 -0.282 0.000 0.988 44 V HN 0.278 8.090 8.190 -0.629 0.000 0.469 45 E N 7.546 127.774 120.200 0.048 0.000 2.155 45 E HA 0.284 4.639 4.350 0.008 0.000 0.264 45 E C -1.760 174.884 176.600 0.074 0.000 0.886 45 E CA -1.200 55.233 56.400 0.055 0.000 0.752 45 E CB 2.428 32.187 29.700 0.098 0.000 1.133 45 E HN -0.105 8.322 8.360 0.112 0.000 0.414 46 I N 4.703 125.291 120.570 0.030 0.000 2.359 46 I HA 0.158 4.372 4.170 0.074 0.000 0.284 46 I C -0.851 175.268 176.117 0.003 0.000 1.018 46 I CA -0.941 60.380 61.300 0.035 0.000 1.173 46 I CB 0.352 38.362 38.000 0.018 0.000 1.326 46 I HN 0.466 8.678 8.210 0.003 0.000 0.462 47 A N 8.430 131.243 122.820 -0.013 0.000 2.449 47 A HA 0.491 4.771 4.320 -0.066 0.000 0.302 47 A C -2.922 174.594 177.584 -0.113 0.000 1.048 47 A CA -1.289 50.692 52.037 -0.095 0.000 0.708 47 A CB 3.059 21.949 19.000 -0.184 0.000 1.274 47 A HN 0.790 8.958 8.150 0.029 0.000 0.410 48 N N -0.362 118.288 118.700 -0.084 0.000 2.446 48 N HA 0.160 5.014 4.740 -0.001 -0.114 0.265 48 N C -1.524 173.956 175.510 -0.050 0.000 0.975 48 N CA -0.968 52.063 53.050 -0.031 0.000 0.928 48 N CB 1.170 39.669 38.487 0.020 0.000 1.160 48 N HN 0.252 8.589 8.380 -0.071 0.000 0.495 49 R N -1.502 118.978 120.500 -0.033 0.000 2.741 49 R HA 0.031 4.692 4.340 0.096 -0.262 0.276 49 R C -2.512 173.940 176.300 0.253 0.000 1.028 49 R CA -1.121 55.005 56.100 0.043 0.000 0.865 49 R CB 1.934 32.172 30.300 -0.105 0.000 1.268 49 R HN -0.149 8.126 8.270 0.008 0.000 0.475 50 F N 1.120 121.152 119.950 0.137 0.000 2.504 50 F HA 0.308 4.934 4.527 0.165 0.000 0.369 50 F C -1.040 174.936 175.800 0.294 0.000 1.082 50 F CA -2.714 55.401 58.000 0.191 0.000 1.216 50 F CB 1.181 40.288 39.000 0.179 0.000 1.108 50 F HN -0.223 8.315 8.300 0.398 0.000 0.554 51 P HA 0.058 4.587 4.420 0.181 0.000 0.226 51 P C -1.623 175.439 177.300 -0.396 0.000 1.783 51 P CA -1.159 61.859 63.100 -0.137 0.000 0.980 51 P CB -2.011 29.553 31.700 -0.226 0.000 1.967 52 T N -2.435 111.955 114.554 -0.274 0.000 2.937 52 T HA -0.092 4.063 4.350 -0.325 0.000 0.316 52 T C 1.373 176.088 174.700 0.025 0.000 1.079 52 T CA -0.761 61.258 62.100 -0.137 0.000 1.131 52 T CB 1.088 70.027 68.868 0.119 0.000 1.000 52 T HN -0.063 8.081 8.240 -0.051 0.065 0.549 53 W N 4.889 126.132 121.300 -0.094 0.000 2.421 53 W HA -0.366 4.246 4.660 -0.081 0.000 0.270 53 W C 0.274 176.785 176.519 -0.012 0.000 1.233 53 W CA 1.617 58.926 57.345 -0.059 0.000 1.226 53 W CB -0.441 28.990 29.460 -0.049 0.000 1.121 53 W HN 0.415 8.759 8.180 0.273 0.000 0.579 54 D N -1.136 119.302 120.400 0.063 0.000 2.127 54 D HA -0.346 4.233 4.640 -0.100 0.000 0.190 54 D C 1.298 177.518 176.300 -0.134 0.000 1.000 54 D CA 3.767 57.741 54.000 -0.043 0.000 0.839 54 D CB -0.567 40.298 40.800 0.108 0.000 0.955 54 D HN 0.002 8.491 8.370 0.246 0.029 0.446 55 Q N -2.827 116.979 119.800 0.009 0.000 2.212 55 Q HA -0.014 4.435 4.340 0.183 0.000 0.199 55 Q C 2.503 178.577 176.000 0.124 0.000 0.950 55 Q CA 1.755 57.633 55.803 0.125 0.000 0.863 55 Q CB 0.768 29.614 28.738 0.180 0.000 0.944 55 Q HN -0.244 8.062 8.270 0.059 0.000 0.465 56 L N 0.853 122.058 121.223 -0.030 0.000 2.275 56 L HA -0.293 4.028 4.340 -0.031 0.000 0.215 56 L C 0.916 177.646 176.870 -0.234 0.000 1.119 56 L CA 2.507 57.293 54.840 -0.090 0.000 0.790 56 L CB -0.186 41.810 42.059 -0.105 0.000 0.919 56 L HN 0.314 8.360 8.230 -0.038 0.161 0.443 57 Q N 0.244 119.709 119.800 -0.559 0.000 2.268 57 Q HA -0.460 2.996 4.340 -1.474 0.000 0.213 57 Q C 2.146 177.793 176.000 -0.588 0.000 0.995 57 Q CA 2.863 58.059 55.803 -1.011 0.000 0.901 57 Q CB -1.386 26.627 28.738 -1.208 0.000 0.921 57 Q HN 0.662 8.362 8.270 -0.554 0.238 0.421 58 Y N -1.964 118.197 120.300 -0.232 0.000 2.206 58 Y HA -0.195 4.240 4.550 -0.193 0.000 0.292 58 Y C 2.254 178.025 175.900 -0.215 0.000 1.123 58 Y CA 2.996 60.996 58.100 -0.167 0.000 1.142 58 Y CB 0.095 38.576 38.460 0.036 0.000 1.006 58 Y HN -0.752 7.514 8.280 0.012 0.022 0.518 59 M N -2.490 117.099 119.600 -0.018 0.000 2.254 59 M HA -0.164 4.232 4.480 -0.140 0.000 0.265 59 M C 2.186 178.413 176.300 -0.120 0.000 1.066 59 M CA 0.285 55.518 55.300 -0.111 0.000 1.123 59 M CB -1.333 31.183 32.600 -0.141 0.000 1.388 59 M HN -0.071 8.153 8.290 0.039 0.089 0.425 60 R N -0.455 119.973 120.500 -0.120 0.000 2.139 60 R HA -0.266 4.058 4.340 -0.027 0.000 0.243 60 R C 1.935 178.205 176.300 -0.049 0.000 1.145 60 R CA 2.972 59.039 56.100 -0.055 0.000 0.976 60 R CB -0.666 29.628 30.300 -0.010 0.000 0.866 60 R HN 0.792 8.839 8.270 -0.160 0.127 0.449 61 T N -2.023 112.474 114.554 -0.095 0.000 2.852 61 T HA -0.082 4.240 4.350 -0.047 0.000 0.256 61 T C 1.315 175.962 174.700 -0.089 0.000 1.038 61 T CA 2.848 64.901 62.100 -0.080 0.000 1.141 61 T CB -0.185 68.622 68.868 -0.101 0.000 0.869 61 T HN -0.605 7.433 8.240 -0.133 0.122 0.439 62 S N 4.033 119.663 115.700 -0.116 0.000 3.122 62 S HA 0.089 4.488 4.470 -0.119 0.000 0.249 62 S C -1.794 172.723 174.600 -0.137 0.000 1.334 62 S CA 0.686 58.806 58.200 -0.134 0.000 1.251 62 S CB -1.600 61.498 63.200 -0.170 0.000 1.034 62 S HN -0.418 7.754 8.310 -0.126 0.062 0.478 63 C N -1.442 117.794 119.300 -0.108 0.000 3.279 63 C HA 0.204 4.596 4.460 -0.114 0.000 0.386 63 C C -2.446 172.501 174.990 -0.071 0.000 1.081 63 C CA -2.321 56.635 59.018 -0.103 0.000 1.192 63 C CB 3.894 31.562 27.740 -0.120 0.000 1.552 63 C HN -0.354 7.731 8.230 -0.088 0.092 0.559 64 P HA 0.015 4.409 4.420 -0.043 0.000 0.218 64 P C -0.213 177.063 177.300 -0.040 0.000 1.152 64 P CA 1.373 64.443 63.100 -0.049 0.000 0.826 64 P CB 0.568 32.239 31.700 -0.049 0.000 0.790 65 Q N -2.096 117.675 119.800 -0.048 0.000 2.402 65 Q HA -0.033 4.286 4.340 -0.035 0.000 0.206 65 Q C 0.912 176.891 176.000 -0.035 0.000 0.919 65 Q CA 0.021 55.799 55.803 -0.042 0.000 0.923 65 Q CB 0.565 29.273 28.738 -0.050 0.000 1.048 65 Q HN 0.155 8.389 8.270 -0.060 0.000 0.515 66 G N -0.075 108.699 108.800 -0.044 0.000 2.684 66 G HA2 -0.411 3.510 3.960 -0.064 0.000 0.358 66 G HA3 -0.411 3.653 3.960 0.010 -0.098 0.358 66 G C -1.340 173.543 174.900 -0.028 0.000 1.164 66 G CA 1.877 46.958 45.100 -0.031 0.000 0.935 66 G HN 0.253 8.373 8.290 -0.059 0.135 0.574 67 P HA -0.114 4.299 4.420 -0.011 0.000 0.218 67 P C 1.185 178.469 177.300 -0.027 0.000 1.152 67 P CA 1.851 64.965 63.100 0.023 0.000 0.826 67 P CB 0.189 31.963 31.700 0.123 0.000 0.790 68 V N -0.880 119.019 119.914 -0.024 0.000 2.370 68 V HA -0.589 3.505 4.120 -0.043 0.000 0.252 68 V C 2.306 178.371 176.094 -0.048 0.000 1.068 68 V CA 4.615 66.891 62.300 -0.040 0.000 1.061 68 V CB -0.746 31.054 31.823 -0.038 0.000 0.656 68 V HN 0.340 8.524 8.190 -0.010 0.000 0.455 69 S N -1.579 114.088 115.700 -0.056 0.000 2.382 69 S HA -0.318 4.253 4.470 -0.056 -0.135 0.228 69 S C 1.675 176.231 174.600 -0.073 0.000 1.027 69 S CA 2.802 60.963 58.200 -0.065 0.000 0.991 69 S CB -0.099 63.054 63.200 -0.079 0.000 0.823 69 S HN -0.574 7.591 8.310 -0.053 0.113 0.469 70 L N 1.140 122.310 121.223 -0.088 0.000 1.993 70 L HA -0.032 4.451 4.340 -0.104 -0.205 0.206 70 L C 2.444 179.267 176.870 -0.078 0.000 1.074 70 L CA 2.567 57.344 54.840 -0.106 0.000 0.746 70 L CB -0.845 41.117 42.059 -0.160 0.000 0.896 70 L HN 0.005 8.051 8.230 -0.085 0.133 0.435 71 Q N -3.174 116.588 119.800 -0.063 0.000 2.197 71 Q HA -0.428 3.910 4.340 -0.003 0.000 0.207 71 Q C 2.648 178.630 176.000 -0.029 0.000 0.984 71 Q CA 3.081 58.869 55.803 -0.026 0.000 0.869 71 Q CB -0.676 28.052 28.738 -0.017 0.000 0.906 71 Q HN 0.349 8.580 8.270 -0.067 0.000 0.426 72 R N -4.233 116.241 120.500 -0.043 0.000 2.193 72 R HA -0.142 4.173 4.340 -0.042 0.000 0.213 72 R C 1.284 177.554 176.300 -0.050 0.000 1.055 72 R CA 0.953 57.026 56.100 -0.045 0.000 0.995 72 R CB -0.364 29.908 30.300 -0.046 0.000 0.893 72 R HN 0.240 8.353 8.270 -0.048 0.128 0.459 73 Q N -1.683 118.087 119.800 -0.050 0.000 2.079 73 Q HA -0.229 4.085 4.340 -0.043 0.000 0.200 73 Q C 0.419 176.387 176.000 -0.052 0.000 0.974 73 Q CA 2.376 58.152 55.803 -0.046 0.000 0.840 73 Q CB 0.620 29.334 28.738 -0.040 0.000 0.898 73 Q HN -0.280 7.770 8.270 -0.053 0.187 0.430 74 I N -2.079 118.456 120.570 -0.059 0.000 2.713 74 I HA 0.099 4.230 4.170 -0.065 0.000 0.300 74 I C -2.472 173.608 176.117 -0.062 0.000 1.009 74 I CA -2.566 58.690 61.300 -0.073 0.000 1.305 74 I CB 1.586 39.492 38.000 -0.157 0.000 1.430 74 I HN -0.737 7.439 8.210 -0.055 0.000 0.546 75 P HA 0.112 4.383 4.420 -0.248 0.000 0.278 75 P C -0.883 176.445 177.300 0.046 0.000 1.238 75 P CA -0.426 62.564 63.100 -0.184 0.000 0.794 75 P CB 0.734 32.120 31.700 -0.523 0.000 0.955 76 K N -1.550 118.836 120.400 -0.025 0.000 3.161 76 K HA -0.297 4.073 4.320 0.082 0.000 0.270 76 K C 0.923 177.586 176.600 0.105 0.000 1.115 76 K CA 0.440 56.812 56.287 0.141 0.000 0.789 76 K CB -0.922 31.836 32.500 0.431 0.000 1.256 76 K HN 0.257 8.396 8.250 -0.184 0.000 0.492 77 L N -1.913 119.327 121.223 0.029 0.000 1.963 77 L HA -0.432 4.048 4.340 0.036 -0.119 0.220 77 L C 1.680 178.551 176.870 0.002 0.000 1.076 77 L CA 3.047 57.895 54.840 0.014 0.000 0.772 77 L CB -1.090 40.956 42.059 -0.022 0.000 0.892 77 L HN 0.251 8.472 8.230 -0.015 0.000 0.435 78 D N -2.210 118.181 120.400 -0.014 0.000 2.254 78 D HA -0.339 4.265 4.640 -0.060 0.000 0.201 78 D C 1.900 178.172 176.300 -0.046 0.000 0.998 78 D CA 3.240 57.218 54.000 -0.036 0.000 0.885 78 D CB -0.468 40.323 40.800 -0.016 0.000 0.915 78 D HN 0.310 8.673 8.370 -0.013 0.000 0.460 79 S N -1.809 113.886 115.700 -0.009 0.000 2.325 79 S HA -0.146 4.295 4.470 -0.049 0.000 0.214 79 S C 1.294 175.908 174.600 0.023 0.000 1.031 79 S CA 3.134 61.315 58.200 -0.032 0.000 0.972 79 S CB 0.523 63.650 63.200 -0.121 0.000 0.908 79 S HN -0.166 7.971 8.310 0.026 0.189 0.453 80 V N 2.467 122.454 119.914 0.122 0.000 2.591 80 V HA -0.164 4.181 4.120 0.233 -0.085 0.249 80 V C 1.072 177.206 176.094 0.066 0.000 1.053 80 V CA 2.332 64.748 62.300 0.193 0.000 1.068 80 V CB 0.191 32.204 31.823 0.316 0.000 0.689 80 V HN -0.455 7.825 8.190 0.151 0.000 0.462 81 L N -2.429 118.792 121.223 -0.003 0.000 2.447 81 L HA -0.224 4.089 4.340 -0.044 0.000 0.225 81 L C 0.039 176.796 176.870 -0.187 0.000 1.148 81 L CA 2.275 57.073 54.840 -0.070 0.000 0.808 81 L CB -0.819 41.200 42.059 -0.067 0.000 0.928 81 L HN 0.889 8.951 8.230 0.011 0.175 0.448 82 K N -2.675 117.553 120.400 -0.286 0.000 4.399 82 K HA 0.156 4.056 4.320 -0.701 0.000 0.226 82 K C 0.484 176.705 176.600 -0.632 0.000 1.205 82 K CA 0.361 56.199 56.287 -0.749 0.000 1.822 82 K CB 2.517 34.379 32.500 -1.063 0.000 2.605 82 K HN -0.750 7.197 8.250 -0.181 0.194 0.531 83 Y N -7.069 113.256 120.300 0.041 0.000 2.666 83 Y HA 0.241 4.836 4.550 0.075 0.000 0.260 83 Y C 0.051 175.986 175.900 0.059 0.000 1.089 83 Y CA -1.449 56.682 58.100 0.052 0.000 1.246 83 Y CB 0.289 38.765 38.460 0.025 0.000 1.353 83 Y HN -0.435 7.567 8.280 -0.464 0.000 0.558 84 K N 1.198 121.718 120.400 0.200 0.000 3.017 84 K HA -0.193 4.204 4.320 0.129 0.000 0.359 84 K C 1.077 177.774 176.600 0.163 0.000 1.033 84 K CA 0.952 57.306 56.287 0.112 0.000 1.190 84 K CB 0.154 32.629 32.500 -0.042 0.000 1.083 84 K HN 0.426 8.671 8.250 0.090 0.058 0.470 85 H N -1.752 117.410 119.070 0.153 0.000 2.456 85 H HA -0.418 4.129 4.556 -0.014 0.000 0.288 85 H C 1.672 177.112 175.328 0.187 0.000 1.130 85 H CA 3.079 59.200 56.048 0.121 0.000 1.173 85 H CB -0.133 29.777 29.762 0.246 0.000 1.350 85 H HN 0.370 8.506 8.280 -0.239 0.000 0.498 86 T N -1.663 113.126 114.554 0.392 0.000 2.802 86 T HA -0.440 4.198 4.350 0.480 0.000 0.269 86 T C 1.595 176.437 174.700 0.237 0.000 1.062 86 T CA 2.655 64.977 62.100 0.369 0.000 1.133 86 T CB -0.235 68.818 68.868 0.310 0.000 0.852 86 T HN -0.431 7.985 8.240 0.339 0.028 0.485 87 D N 2.364 122.872 120.400 0.180 0.000 1.794 87 D HA -0.197 4.528 4.640 0.142 0.000 0.228 87 D C -0.865 175.474 176.300 0.065 0.000 1.264 87 D CA 2.592 56.664 54.000 0.119 0.000 0.947 87 D CB -0.340 40.511 40.800 0.084 0.000 1.734 87 D HN 0.525 8.838 8.370 0.193 0.173 0.567 88 P HA 0.044 4.476 4.420 0.021 0.000 0.256 88 P C -0.661 176.599 177.300 -0.066 0.000 1.335 88 P CA 0.612 63.713 63.100 0.003 0.000 0.808 88 P CB -0.143 31.565 31.700 0.013 0.000 1.305 89 T N -0.297 114.185 114.554 -0.120 0.000 2.983 89 T HA -0.020 4.201 4.350 -0.215 0.000 0.250 89 T C 0.626 175.098 174.700 -0.381 0.000 1.037 89 T CA 3.323 65.265 62.100 -0.264 0.000 1.142 89 T CB 0.763 69.436 68.868 -0.326 0.000 0.876 89 T HN -0.720 7.340 8.240 -0.075 0.135 0.455 90 F N -1.557 118.167 119.950 -0.377 0.000 2.694 90 F HA 0.152 4.358 4.527 -0.535 0.000 0.292 90 F C 0.366 175.287 175.800 -1.465 0.000 1.121 90 F CA -0.143 57.358 58.000 -0.832 0.000 1.352 90 F CB 1.276 39.733 39.000 -0.906 0.000 1.107 90 F HN -0.796 7.386 8.300 -0.197 0.000 0.597 91 G N -0.176 108.249 108.800 -0.624 0.000 2.992 91 G HA2 -0.399 3.854 3.960 0.488 0.000 0.199 91 G HA3 -0.399 3.639 3.960 0.130 0.000 0.199 91 G C 0.650 175.662 174.900 0.186 0.000 1.380 91 G CA 0.687 45.776 45.100 -0.018 0.000 0.776 91 G HN -0.511 7.604 8.290 -0.292 0.000 0.757 92 M N -0.729 118.958 119.600 0.144 0.000 5.883 92 M HA -0.335 4.255 4.480 0.182 0.000 0.338 92 M C 0.057 176.458 176.300 0.168 0.000 0.968 92 M CA 2.956 58.344 55.300 0.146 0.000 1.038 92 M CB -0.867 31.778 32.600 0.074 0.000 1.131 92 M HN -0.392 7.961 8.290 0.105 0.000 0.894 93 D N 0.287 120.743 120.400 0.093 0.000 2.443 93 D HA 0.315 5.121 4.640 0.155 -0.072 0.221 93 D C 1.353 177.715 176.300 0.103 0.000 1.097 93 D CA -1.159 52.906 54.000 0.108 0.000 0.865 93 D CB 0.393 41.233 40.800 0.066 0.000 1.034 93 D HN -0.189 8.212 8.370 0.051 0.000 0.511 94 L N 3.459 124.794 121.223 0.187 0.000 2.291 94 L HA 0.008 4.554 4.340 0.312 -0.019 0.214 94 L C 0.790 177.834 176.870 0.289 0.000 1.120 94 L CA 2.661 57.666 54.840 0.275 0.000 0.799 94 L CB -0.431 41.811 42.059 0.305 0.000 0.925 94 L HN 0.108 8.605 8.230 0.295 -0.089 0.446 95 Q N 0.044 119.959 119.800 0.192 0.000 2.234 95 Q HA -0.327 4.110 4.340 0.163 0.000 0.206 95 Q C 2.069 178.139 176.000 0.117 0.000 0.980 95 Q CA 3.710 59.600 55.803 0.145 0.000 0.869 95 Q CB -1.428 27.369 28.738 0.098 0.000 0.912 95 Q HN 0.313 8.660 8.270 0.175 0.028 0.436 96 K N -1.603 118.851 120.400 0.090 0.000 2.211 96 K HA -0.184 4.156 4.320 0.032 0.000 0.203 96 K C 0.841 177.455 176.600 0.023 0.000 1.050 96 K CA 1.808 58.117 56.287 0.037 0.000 0.945 96 K CB -0.674 31.828 32.500 0.003 0.000 0.732 96 K HN -0.500 7.675 8.250 0.093 0.131 0.451 97 C N -2.431 116.914 119.300 0.074 0.000 2.520 97 C HA -0.088 4.326 4.460 -0.078 0.000 0.291 97 C C 1.877 177.014 174.990 0.246 0.000 1.364 97 C CA 2.660 61.698 59.018 0.033 0.000 1.781 97 C CB 1.623 29.131 27.740 -0.386 0.000 2.171 97 C HN -0.150 8.022 8.230 0.165 0.157 0.516 98 V N 1.570 121.727 119.914 0.404 0.000 2.626 98 V HA -0.365 4.090 4.120 0.332 -0.136 0.252 98 V C 1.013 177.211 176.094 0.174 0.000 1.067 98 V CA 4.587 67.061 62.300 0.291 0.000 1.081 98 V CB 0.356 32.306 31.823 0.211 0.000 0.686 98 V HN 0.826 9.167 8.190 0.464 0.128 0.468 99 Q N -1.948 117.933 119.800 0.136 0.000 2.315 99 Q HA -0.331 4.061 4.340 0.086 0.000 0.213 99 Q C 0.825 176.872 176.000 0.080 0.000 0.994 99 Q CA 2.364 58.220 55.803 0.088 0.000 0.906 99 Q CB -0.370 28.404 28.738 0.061 0.000 0.918 99 Q HN 0.437 8.638 8.270 0.144 0.155 0.427 100 R N -5.287 115.268 120.500 0.091 0.000 2.087 100 R HA -0.048 4.531 4.340 0.105 -0.176 0.037 100 R C -1.169 175.165 176.300 0.057 0.000 0.654 100 R CA 0.094 56.242 56.100 0.079 0.000 2.197 100 R CB 0.106 30.436 30.300 0.050 0.000 0.826 100 R HN -0.270 7.918 8.270 0.110 0.148 0.561 101 G N -0.666 108.154 108.800 0.034 0.000 2.355 101 G HA2 -0.230 3.701 3.960 -0.049 0.000 0.175 101 G HA3 -0.230 3.688 3.960 -0.059 0.007 0.175 101 G C -0.363 174.514 174.900 -0.037 0.000 1.624 101 G CA -0.568 44.514 45.100 -0.030 0.000 1.021 101 G HN -0.315 8.002 8.290 0.044 0.000 0.465 102 L N 0.080 121.227 121.223 -0.126 0.000 2.412 102 L HA -0.337 3.822 4.340 -0.302 0.000 0.242 102 L C -0.135 176.701 176.870 -0.056 0.000 1.139 102 L CA 3.051 57.789 54.840 -0.170 0.000 0.818 102 L CB 0.067 41.996 42.059 -0.218 0.000 0.998 102 L HN 0.078 8.191 8.230 -0.194 0.000 0.421 103 W N -5.285 116.065 121.300 0.084 0.000 3.083 103 W HA 0.198 4.895 4.660 0.062 0.000 0.333 103 W C -2.379 174.194 176.519 0.091 0.000 1.217 103 W CA -1.772 55.627 57.345 0.090 0.000 1.170 103 W CB 3.544 33.073 29.460 0.116 0.000 1.437 103 W HN -0.383 8.023 8.180 0.376 0.000 0.557 104 N N 0.607 119.565 118.700 0.430 0.000 2.955 104 N HA 0.240 5.284 4.740 0.205 -0.182 0.242 104 N C -2.129 173.489 175.510 0.180 0.000 1.123 104 N CA -3.128 50.067 53.050 0.241 0.000 0.949 104 N CB -0.669 37.928 38.487 0.184 0.000 1.214 104 N HN 0.055 8.806 8.380 0.617 0.000 0.504 105 P HA 0.073 4.512 4.420 0.031 0.000 0.275 105 P C -1.320 176.016 177.300 0.060 0.000 1.266 105 P CA -0.159 62.981 63.100 0.066 0.000 0.793 105 P CB 0.815 32.544 31.700 0.048 0.000 1.074 106 K N -4.972 115.449 120.400 0.037 0.000 3.413 106 K HA 0.430 4.926 4.320 0.052 -0.145 0.180 106 K C -0.979 175.642 176.600 0.035 0.000 1.038 106 K CA -1.104 55.207 56.287 0.041 0.000 0.864 106 K CB -0.077 32.446 32.500 0.037 0.000 0.739 106 K HN 0.174 8.434 8.250 0.017 0.000 0.477 107 E N 0.494 120.717 120.200 0.038 0.000 2.207 107 E HA 0.231 4.603 4.350 0.037 0.000 0.270 107 E C -1.615 175.025 176.600 0.066 0.000 0.927 107 E CA -1.472 54.952 56.400 0.040 0.000 0.799 107 E CB 3.394 33.105 29.700 0.019 0.000 1.172 107 E HN -0.752 7.634 8.360 0.042 0.000 0.404 108 A N 2.849 125.716 122.820 0.078 0.000 2.303 108 A HA 0.369 4.764 4.320 0.126 0.000 0.320 108 A C -1.932 175.732 177.584 0.133 0.000 1.192 108 A CA -1.414 50.692 52.037 0.115 0.000 0.821 108 A CB 1.847 20.916 19.000 0.114 0.000 1.188 108 A HN 0.324 8.515 8.150 0.069 0.000 0.492 109 L N 0.468 121.787 121.223 0.159 0.000 2.265 109 L HA 0.278 4.661 4.340 0.071 0.000 0.289 109 L C -1.232 175.778 176.870 0.233 0.000 1.033 109 L CA -0.617 54.292 54.840 0.114 0.000 0.814 109 L CB 0.730 42.793 42.059 0.008 0.000 1.203 109 L HN -0.323 8.023 8.230 0.193 0.000 0.423 110 W N 6.339 127.647 121.300 0.013 0.000 2.417 110 W HA 0.473 5.192 4.660 0.097 0.000 0.315 110 W C -2.902 173.626 176.519 0.015 0.000 1.045 110 W CA -2.210 55.165 57.345 0.050 0.000 1.221 110 W CB 3.401 32.900 29.460 0.065 0.000 1.309 110 W HN 0.189 8.487 8.180 0.196 0.000 0.453 111 V N 2.555 122.263 119.914 -0.344 0.000 2.638 111 V HA 0.581 4.152 4.120 -1.068 -0.091 0.306 111 V C -2.819 172.749 176.094 -0.876 0.000 1.052 111 V CA -3.104 58.726 62.300 -0.784 0.000 0.885 111 V CB 2.990 34.583 31.823 -0.384 0.000 0.999 111 V HN 0.858 9.285 8.190 0.394 0.000 0.424 112 D N 4.227 124.065 120.400 -0.935 0.000 2.256 112 D HA 0.390 5.134 4.640 0.174 0.000 0.240 112 D C -1.549 174.755 176.300 0.007 0.000 1.062 112 D CA -1.145 52.724 54.000 -0.219 0.000 0.832 112 D CB 3.204 44.037 40.800 0.056 0.000 1.135 112 D HN 0.738 8.442 8.370 -0.890 0.132 0.484 113 W N 6.875 128.173 121.300 -0.004 0.000 3.132 113 W HA 0.190 4.789 4.660 -0.103 0.000 0.364 113 W C -0.391 176.113 176.519 -0.025 0.000 1.129 113 W CA -0.161 57.149 57.345 -0.058 0.000 1.815 113 W CB 1.670 31.078 29.460 -0.087 0.000 1.099 113 W HN 0.322 8.728 8.180 0.376 0.000 0.605 114 E N 0.064 120.381 120.200 0.195 0.000 2.127 114 E HA -0.080 4.371 4.350 0.168 0.000 0.191 114 E C 0.653 177.284 176.600 0.052 0.000 0.964 114 E CA 1.758 58.243 56.400 0.143 0.000 0.832 114 E CB 0.203 29.999 29.700 0.160 0.000 0.790 114 E HN -0.448 8.383 8.360 0.222 -0.339 0.465 115 N N -2.898 115.847 118.700 0.075 0.000 2.184 115 N HA 0.030 4.780 4.740 0.016 0.000 0.206 115 N C -1.352 174.128 175.510 -0.049 0.000 1.151 115 N CA -0.479 52.603 53.050 0.054 0.000 0.878 115 N CB 1.295 39.909 38.487 0.211 0.000 1.014 115 N HN 0.037 9.122 8.380 0.137 -0.622 0.512 116 K N -4.422 115.904 120.400 -0.124 0.000 3.218 116 K HA -0.347 3.913 4.320 -0.323 -0.134 0.276 116 K C -2.168 174.313 176.600 -0.198 0.000 1.173 116 K CA 0.793 56.940 56.287 -0.235 0.000 0.812 116 K CB -2.772 29.567 32.500 -0.267 0.000 1.275 116 K HN -0.094 8.175 8.250 -0.094 -0.076 0.504 117 L N -0.144 120.986 121.223 -0.155 0.000 2.280 117 L HA 0.169 4.344 4.340 -0.276 0.000 0.287 117 L C -1.912 174.672 176.870 -0.476 0.000 1.023 117 L CA -0.797 53.896 54.840 -0.246 0.000 0.819 117 L CB 1.772 43.700 42.059 -0.218 0.000 1.212 117 L HN -0.923 7.453 8.230 -0.055 -0.179 0.420 118 V N 4.393 124.035 119.914 -0.454 0.000 3.001 118 V HA 0.567 4.287 4.120 -0.876 -0.125 0.314 118 V C -1.395 174.456 176.094 -0.405 0.000 1.099 118 V CA -2.077 59.895 62.300 -0.547 0.000 0.989 118 V CB 4.227 35.818 31.823 -0.387 0.000 1.040 118 V HN -0.048 7.937 8.190 -0.341 0.000 0.434 119 G N 2.065 110.640 108.800 -0.376 0.000 2.269 119 G HA2 0.147 4.016 3.960 -0.151 0.000 0.297 119 G HA3 0.147 4.198 3.960 -0.123 -0.165 0.297 119 G C -2.144 172.705 174.900 -0.084 0.000 1.340 119 G CA 0.198 45.191 45.100 -0.177 0.000 1.240 119 G HN 0.454 8.472 8.290 -0.452 0.000 0.596 120 N N 5.110 123.765 118.700 -0.074 0.000 2.410 120 N HA -0.216 4.503 4.740 -0.035 0.000 0.281 120 N C -1.161 174.359 175.510 0.015 0.000 1.241 120 N CA 1.353 54.381 53.050 -0.036 0.000 0.998 120 N CB -0.415 38.040 38.487 -0.054 0.000 1.376 120 N HN 0.313 8.638 8.380 -0.091 0.000 0.490 121 E N 1.248 121.491 120.200 0.071 0.000 2.532 121 E HA 0.138 4.528 4.350 0.065 -0.001 0.289 121 E C -2.722 173.965 176.600 0.145 0.000 1.165 121 E CA -1.282 55.170 56.400 0.087 0.000 0.926 121 E CB 2.353 32.091 29.700 0.063 0.000 1.164 121 E HN -0.412 7.942 8.360 0.108 0.071 0.436 122 P HA -0.017 4.479 4.420 0.128 0.000 0.225 122 P C -0.173 177.181 177.300 0.090 0.000 1.156 122 P CA 1.876 65.038 63.100 0.103 0.000 0.787 122 P CB 0.600 32.342 31.700 0.070 0.000 0.802 123 A N -1.719 121.154 122.820 0.088 0.000 2.016 123 A HA -0.216 4.137 4.320 0.056 0.000 0.217 123 A C 1.226 178.882 177.584 0.120 0.000 1.162 123 A CA 2.899 54.982 52.037 0.077 0.000 0.662 123 A CB -0.754 18.281 19.000 0.059 0.000 0.812 123 A HN -0.549 7.796 8.150 0.083 -0.145 0.450 124 D N -1.453 119.062 120.400 0.193 0.000 2.190 124 D HA -0.307 4.464 4.640 0.219 0.000 0.200 124 D C 2.171 178.737 176.300 0.444 0.000 0.992 124 D CA 4.057 58.255 54.000 0.330 0.000 0.854 124 D CB -0.356 40.693 40.800 0.415 0.000 0.936 124 D HN -0.485 7.861 8.370 0.181 0.133 0.462 125 I N -0.793 119.889 120.570 0.186 0.000 2.141 125 I HA -0.427 3.336 4.170 -0.679 0.000 0.236 125 I C 1.388 177.418 176.117 -0.145 0.000 1.071 125 I CA 3.208 64.330 61.300 -0.298 0.000 1.345 125 I CB 0.160 37.888 38.000 -0.454 0.000 1.066 125 I HN -0.753 7.444 8.210 0.172 0.116 0.406 126 D N 0.129 120.494 120.400 -0.058 0.000 2.149 126 D HA -0.423 4.237 4.640 -0.065 -0.059 0.194 126 D C 2.140 178.454 176.300 0.022 0.000 1.001 126 D CA 3.279 57.264 54.000 -0.026 0.000 0.849 126 D CB -0.455 40.350 40.800 0.009 0.000 0.939 126 D HN -0.562 7.791 8.370 -0.028 0.000 0.449 127 K N -1.514 118.932 120.400 0.075 0.000 2.002 127 K HA -0.232 4.138 4.320 0.083 0.000 0.209 127 K C 2.560 179.262 176.600 0.170 0.000 1.048 127 K CA 2.414 58.766 56.287 0.107 0.000 0.930 127 K CB -0.264 32.299 32.500 0.105 0.000 0.714 127 K HN 0.355 8.544 8.250 0.087 0.113 0.438 128 Y N -1.517 118.804 120.300 0.035 0.000 2.170 128 Y HA -0.117 4.453 4.550 0.034 0.000 0.280 128 Y C -0.499 175.329 175.900 -0.120 0.000 1.097 128 Y CA 1.319 59.438 58.100 0.033 0.000 1.087 128 Y CB 2.039 40.647 38.460 0.247 0.000 1.016 128 Y HN -0.179 8.123 8.280 0.322 0.172 0.485 129 I N -5.855 114.522 120.570 -0.322 0.000 2.563 129 I HA 0.278 4.132 4.170 -0.527 0.000 0.276 129 I C -1.344 174.364 176.117 -0.683 0.000 1.074 129 I CA -1.841 59.019 61.300 -0.734 0.000 1.124 129 I CB -0.311 36.919 38.000 -1.284 0.000 1.225 129 I HN -0.101 7.885 8.210 -0.271 0.061 0.482 130 I N 1.144 121.512 120.570 -0.336 0.000 2.916 130 I HA -0.106 3.972 4.170 -0.164 -0.006 0.190 130 I C 1.191 177.285 176.117 -0.037 0.000 1.359 130 I CA 0.165 61.367 61.300 -0.163 0.000 0.727 130 I CB 1.157 39.124 38.000 -0.056 0.000 1.767 130 I HN -0.142 7.930 8.210 -0.230 0.000 1.029 131 Q N -1.445 118.396 119.800 0.068 0.000 2.376 131 Q HA -0.334 4.121 4.340 0.192 0.000 0.211 131 Q C 0.087 176.302 176.000 0.358 0.000 0.986 131 Q CA 3.392 59.293 55.803 0.163 0.000 0.886 131 Q CB -0.758 27.998 28.738 0.029 0.000 0.927 131 Q HN 0.771 9.051 8.270 0.017 0.000 0.457 132 R N -7.493 113.212 120.500 0.342 0.000 2.508 132 R HA 0.313 5.142 4.340 0.627 -0.113 0.420 132 R C -1.151 175.272 176.300 0.206 0.000 0.866 132 R CA -1.967 54.358 56.100 0.375 0.000 1.103 132 R CB -0.493 29.884 30.300 0.128 0.000 1.657 132 R HN -0.542 7.760 8.270 0.150 0.059 0.562 133 K N 0.000 120.346 120.400 -0.089 0.000 2.780 133 K HA 0.000 4.116 4.320 -0.345 -0.003 0.191 133 K CA 0.000 56.135 56.287 -0.253 0.000 0.838 133 K CB 0.000 32.260 32.500 -0.401 0.000 1.064 133 K HN 0.000 8.046 8.250 -0.171 0.102 0.543