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 2ozw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVADLALIP DVDIDSDGVF KYVLIRVHSA PRSGAPAAES KEIVRGYKWA DATA SEQUENCE EYHADIYDKV SGDMQKQGCD CECLGGGRIS HQSQDKKIHV YGYSMAYGPA DATA SEQUENCE QHAISTEKIK AKYPDYEVTW ANDGY 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 1.552 124.373 122.820 0.002 0.000 2.594 2 A HA 0.538 4.859 4.320 0.002 0.000 0.291 2 A C -2.198 175.388 177.584 0.003 0.000 1.105 2 A CA -0.264 51.774 52.037 0.002 0.000 0.694 2 A CB 2.201 21.203 19.000 0.002 0.000 1.291 2 A HN 0.314 8.465 8.150 0.002 0.000 0.410 3 V N -0.427 119.490 119.914 0.004 0.000 2.569 3 V HA 0.172 4.296 4.120 0.007 0.000 0.301 3 V C -1.044 175.053 176.094 0.006 0.000 1.044 3 V CA -0.342 61.962 62.300 0.006 0.000 0.874 3 V CB 2.556 34.382 31.823 0.005 0.000 1.002 3 V HN 0.123 8.315 8.190 0.003 0.000 0.424 4 A N 8.155 130.979 122.820 0.008 0.000 2.346 4 A HA 0.020 4.343 4.320 0.006 0.000 0.255 4 A C -1.812 175.776 177.584 0.007 0.000 1.113 4 A CA 0.170 52.211 52.037 0.008 0.000 0.798 4 A CB 0.656 19.662 19.000 0.010 0.000 1.073 4 A HN 0.574 8.730 8.150 0.009 0.000 0.502 5 D N -2.636 117.767 120.400 0.006 0.000 2.753 5 D HA 0.046 4.691 4.640 0.008 0.000 0.224 5 D C 0.556 176.858 176.300 0.002 0.000 1.213 5 D CA -0.627 53.376 54.000 0.005 0.000 0.833 5 D CB 2.757 43.559 40.800 0.003 0.000 1.607 5 D HN -0.311 8.061 8.370 0.005 0.000 0.463 6 L N 2.358 123.582 121.223 0.001 0.000 2.191 6 L HA -0.267 4.069 4.340 -0.006 0.000 0.212 6 L C 1.445 178.310 176.870 -0.010 0.000 1.103 6 L CA 2.736 57.572 54.840 -0.005 0.000 0.769 6 L CB -0.247 41.807 42.059 -0.008 0.000 0.908 6 L HN 0.699 8.931 8.230 0.004 0.000 0.438 7 A N -1.587 121.228 122.820 -0.008 0.000 2.015 7 A HA -0.173 4.139 4.320 -0.014 0.000 0.219 7 A C 1.557 179.135 177.584 -0.010 0.000 1.163 7 A CA 2.303 54.334 52.037 -0.010 0.000 0.646 7 A CB -0.198 18.797 19.000 -0.008 0.000 0.806 7 A HN -0.081 8.397 8.150 -0.004 -0.330 0.448 8 L N -3.192 118.027 121.223 -0.006 0.000 2.240 8 L HA -0.180 4.157 4.340 -0.006 0.000 0.211 8 L C 0.584 177.452 176.870 -0.003 0.000 1.106 8 L CA 0.817 55.655 54.840 -0.004 0.000 0.793 8 L CB 0.320 42.379 42.059 -0.001 0.000 0.927 8 L HN -0.567 7.506 8.230 -0.004 0.155 0.446 9 I N -1.356 119.213 120.570 -0.003 0.000 2.668 9 I HA -0.061 4.113 4.170 0.008 0.000 0.285 9 I C -1.882 174.233 176.117 -0.004 0.000 1.168 9 I CA -1.590 59.711 61.300 0.001 0.000 1.424 9 I CB -0.622 37.378 38.000 -0.000 0.000 1.377 9 I HN -0.931 7.276 8.210 -0.004 0.000 0.560 10 P HA -0.098 4.311 4.420 -0.017 0.000 0.261 10 P C -0.260 177.031 177.300 -0.015 0.000 1.173 10 P CA 1.095 64.192 63.100 -0.006 0.000 0.760 10 P CB 0.248 31.956 31.700 0.013 0.000 0.783 11 D N 2.829 123.208 120.400 -0.035 0.000 2.183 11 D HA -0.154 4.466 4.640 -0.034 0.000 0.205 11 D C -0.461 175.811 176.300 -0.046 0.000 0.962 11 D CA 2.419 56.394 54.000 -0.042 0.000 0.849 11 D CB 0.547 41.316 40.800 -0.052 0.000 0.978 11 D HN 0.426 8.770 8.370 -0.043 0.000 0.488 12 V N -4.177 115.699 119.914 -0.063 0.000 2.709 12 V HA 0.449 4.721 4.120 -0.048 -0.181 0.308 12 V C -2.330 173.726 176.094 -0.063 0.000 1.062 12 V CA -1.460 60.798 62.300 -0.070 0.000 0.901 12 V CB 3.753 35.511 31.823 -0.107 0.000 1.003 12 V HN -0.713 7.433 8.190 -0.073 0.000 0.425 13 D N 4.087 124.460 120.400 -0.044 0.000 2.891 13 D HA 0.372 5.000 4.640 -0.020 0.000 0.224 13 D C -2.273 173.940 176.300 -0.144 0.000 1.321 13 D CA 0.214 54.205 54.000 -0.016 0.000 0.929 13 D CB 2.831 43.683 40.800 0.087 0.000 1.551 13 D HN -0.105 8.230 8.370 -0.058 0.000 0.574 14 I N -2.356 118.105 120.570 -0.181 0.000 3.006 14 I HA 0.870 4.516 4.170 -1.087 -0.128 0.306 14 I C -2.829 173.136 176.117 -0.253 0.000 1.250 14 I CA -2.478 58.549 61.300 -0.454 0.000 0.996 14 I CB 4.657 42.511 38.000 -0.243 0.000 1.261 14 I HN -0.065 8.114 8.210 -0.052 0.000 0.442 15 D N 2.066 122.240 120.400 -0.376 0.000 2.440 15 D HA 0.349 4.893 4.640 -0.161 0.000 0.252 15 D C -1.390 174.498 176.300 -0.687 0.000 1.180 15 D CA -0.750 53.093 54.000 -0.262 0.000 0.894 15 D CB 1.841 42.645 40.800 0.006 0.000 1.111 15 D HN -0.038 7.913 8.370 -0.697 0.000 0.544 16 S N 4.928 120.271 115.700 -0.595 0.000 2.473 16 S HA 0.201 3.682 4.470 -1.648 0.000 0.307 16 S C -1.130 173.263 174.600 -0.345 0.000 1.094 16 S CA -0.190 57.557 58.200 -0.755 0.000 1.070 16 S CB 1.893 64.877 63.200 -0.361 0.000 1.019 16 S HN 0.146 8.250 8.310 -0.343 0.000 0.480 17 D N 3.962 124.243 120.400 -0.198 0.000 3.279 17 D HA 0.117 4.807 4.640 0.082 0.000 0.336 17 D C -0.880 175.529 176.300 0.182 0.000 1.512 17 D CA -0.094 53.921 54.000 0.026 0.000 0.754 17 D CB 0.565 41.363 40.800 -0.003 0.000 1.278 17 D HN 0.227 8.453 8.370 -0.241 0.000 0.553 18 G N -1.576 107.405 108.800 0.303 0.000 2.341 18 G HA2 -0.077 4.102 3.960 0.364 0.000 0.059 18 G HA3 -0.077 4.037 3.960 0.257 0.000 0.059 18 G C -2.475 172.640 174.900 0.359 0.000 0.897 18 G CA 0.022 45.325 45.100 0.339 0.000 1.142 18 G HN -0.282 8.167 8.290 0.266 0.000 0.433 19 V N 3.063 123.143 119.914 0.278 0.000 2.444 19 V HA 0.716 4.982 4.120 -0.069 -0.188 0.294 19 V C -0.697 175.459 176.094 0.103 0.000 1.022 19 V CA -1.111 61.241 62.300 0.088 0.000 0.850 19 V CB 2.114 33.992 31.823 0.091 0.000 0.992 19 V HN 0.015 8.360 8.190 0.258 0.000 0.426 20 F N 2.800 122.738 119.950 -0.019 0.000 2.719 20 F HA 0.452 4.939 4.527 -0.067 0.000 0.309 20 F C -2.614 173.142 175.800 -0.072 0.000 1.138 20 F CA -1.914 56.046 58.000 -0.067 0.000 0.943 20 F CB 1.647 40.586 39.000 -0.102 0.000 1.304 20 F HN 0.340 8.069 8.300 -0.951 0.000 0.445 21 K N -0.099 120.243 120.400 -0.096 0.000 2.126 21 K HA 0.254 4.611 4.320 -0.129 -0.113 0.257 21 K C -1.434 175.182 176.600 0.027 0.000 1.007 21 K CA -0.050 56.155 56.287 -0.137 0.000 0.928 21 K CB 1.736 33.995 32.500 -0.402 0.000 1.013 21 K HN 0.661 8.910 8.250 -0.002 0.000 0.473 22 Y N -1.266 119.027 120.300 -0.012 0.000 2.615 22 Y HA 0.546 5.175 4.550 -0.021 -0.091 0.341 22 Y C -3.180 172.778 175.900 0.098 0.000 1.089 22 Y CA -1.981 56.121 58.100 0.004 0.000 1.049 22 Y CB 4.028 42.448 38.460 -0.066 0.000 1.296 22 Y HN 0.606 8.965 8.280 0.132 0.000 0.470 23 V N -4.786 114.675 119.914 -0.756 0.000 2.962 23 V HA 0.519 4.115 4.120 -1.025 -0.091 0.313 23 V C -2.572 173.200 176.094 -0.537 0.000 1.099 23 V CA -2.410 59.433 62.300 -0.761 0.000 0.971 23 V CB 4.041 35.650 31.823 -0.356 0.000 1.028 23 V HN 0.834 8.849 8.190 -0.292 0.000 0.430 24 L N 3.543 124.506 121.223 -0.433 0.000 2.272 24 L HA 0.668 5.149 4.340 -0.008 -0.146 0.289 24 L C -1.681 175.030 176.870 -0.266 0.000 1.032 24 L CA -1.916 52.823 54.840 -0.169 0.000 0.810 24 L CB 1.496 43.476 42.059 -0.131 0.000 1.205 24 L HN -0.236 7.678 8.230 -0.528 0.000 0.422 25 I N 6.482 126.930 120.570 -0.205 0.000 2.447 25 I HA 0.317 4.426 4.170 -0.347 -0.147 0.287 25 I C -1.876 174.125 176.117 -0.194 0.000 1.023 25 I CA -1.316 59.836 61.300 -0.248 0.000 1.083 25 I CB 2.811 40.687 38.000 -0.207 0.000 1.245 25 I HN 0.922 9.056 8.210 -0.127 0.000 0.434 26 R N 7.267 127.633 120.500 -0.224 0.000 2.490 26 R HA 0.310 4.654 4.340 -0.232 -0.144 0.280 26 R C -1.528 174.572 176.300 -0.333 0.000 1.077 26 R CA 0.212 56.152 56.100 -0.267 0.000 1.065 26 R CB 1.638 31.779 30.300 -0.266 0.000 1.003 26 R HN 0.822 8.944 8.270 -0.246 0.000 0.470 27 V N 4.387 124.060 119.914 -0.401 0.000 2.789 27 V HA 0.674 4.823 4.120 -0.222 -0.163 0.311 27 V C -1.714 174.128 176.094 -0.420 0.000 1.073 27 V CA -1.173 60.946 62.300 -0.302 0.000 0.921 27 V CB 4.542 36.283 31.823 -0.135 0.000 1.009 27 V HN 0.920 8.897 8.190 -0.354 0.000 0.426 28 H N 5.288 124.358 119.070 -0.000 0.000 2.747 28 H HA 0.609 5.294 4.556 -0.005 -0.131 0.371 28 H C -0.011 175.318 175.328 0.002 0.000 1.161 28 H CA -2.123 53.925 56.048 -0.001 0.000 1.167 28 H CB 3.987 33.749 29.762 0.001 0.000 1.732 28 H HN 0.837 9.121 8.280 0.006 0.000 0.544 29 S N 2.172 117.949 115.700 0.129 0.000 2.671 29 S HA -0.214 4.287 4.470 0.052 0.000 0.331 29 S C -0.825 173.812 174.600 0.063 0.000 1.182 29 S CA 1.906 60.148 58.200 0.070 0.000 1.276 29 S CB -1.051 62.178 63.200 0.048 0.000 1.360 29 S HN 0.455 8.849 8.310 0.140 0.000 0.563 30 A N 3.742 126.597 122.820 0.059 0.000 2.630 30 A HA 0.523 4.862 4.320 0.031 0.000 0.287 30 A C -3.096 174.507 177.584 0.031 0.000 1.040 30 A CA -1.633 50.429 52.037 0.042 0.000 0.971 30 A CB 0.233 19.263 19.000 0.050 0.000 1.241 30 A HN 0.172 8.337 8.150 0.062 0.022 0.558 31 P HA -0.259 4.310 4.420 0.021 -0.136 0.266 31 P C 0.116 177.426 177.300 0.015 0.000 1.186 31 P CA 0.553 63.665 63.100 0.020 0.000 0.767 31 P CB -0.144 31.566 31.700 0.016 0.000 0.820 32 R N -2.257 118.250 120.500 0.013 0.000 3.989 32 R HA -0.507 3.838 4.340 0.008 0.000 0.335 32 R C -0.304 176.001 176.300 0.009 0.000 1.223 32 R CA 1.238 57.343 56.100 0.009 0.000 0.962 32 R CB -1.635 28.669 30.300 0.007 0.000 1.393 32 R HN 0.305 8.583 8.270 0.013 0.000 0.554 33 S N -5.023 110.684 115.700 0.012 0.000 3.473 33 S HA -0.319 4.247 4.470 0.014 -0.086 0.339 33 S C -0.065 174.540 174.600 0.008 0.000 1.148 33 S CA 1.481 59.687 58.200 0.011 0.000 0.969 33 S CB -1.062 62.143 63.200 0.009 0.000 0.936 33 S HN 0.302 8.541 8.310 0.016 0.081 0.530 34 G N -2.976 105.829 108.800 0.009 0.000 3.912 34 G HA2 0.002 3.965 3.960 0.005 0.000 0.203 34 G HA3 0.002 3.965 3.960 0.005 0.000 0.203 34 G C -1.271 173.634 174.900 0.007 0.000 1.112 34 G CA 0.401 45.505 45.100 0.006 0.000 0.871 34 G HN -0.231 8.036 8.290 0.011 0.030 0.549 35 A N 2.473 125.299 122.820 0.010 0.000 2.540 35 A HA 0.140 4.465 4.320 0.008 0.000 0.239 35 A C -0.754 176.836 177.584 0.009 0.000 1.061 35 A CA -0.927 51.116 52.037 0.010 0.000 0.758 35 A CB -0.300 18.708 19.000 0.014 0.000 0.991 35 A HN -0.298 7.859 8.150 0.012 0.000 0.502 36 P HA -0.054 4.369 4.420 0.005 0.000 0.231 36 P C -0.574 176.730 177.300 0.007 0.000 1.168 36 P CA 0.198 63.302 63.100 0.006 0.000 0.779 36 P CB 0.326 32.029 31.700 0.004 0.000 0.844 37 A N 1.064 123.890 122.820 0.010 0.000 2.448 37 A HA -0.085 4.241 4.320 0.010 0.000 0.239 37 A C -0.756 176.838 177.584 0.017 0.000 1.080 37 A CA 0.063 52.107 52.037 0.013 0.000 0.779 37 A CB 0.802 19.811 19.000 0.015 0.000 1.026 37 A HN -0.519 7.599 8.150 0.010 0.038 0.499 38 A N -0.927 121.905 122.820 0.019 0.000 2.676 38 A HA 0.168 4.505 4.320 0.029 0.000 0.258 38 A C -1.068 176.539 177.584 0.038 0.000 0.898 38 A CA -0.527 51.523 52.037 0.023 0.000 1.087 38 A CB 1.004 20.009 19.000 0.008 0.000 1.214 38 A HN 0.184 8.344 8.150 0.017 0.000 0.474 39 E N -0.072 120.154 120.200 0.042 0.000 2.405 39 E HA 0.112 4.487 4.350 0.041 0.000 0.253 39 E C -1.007 175.643 176.600 0.083 0.000 1.257 39 E CA -1.343 55.085 56.400 0.046 0.000 0.960 39 E CB 0.968 30.683 29.700 0.025 0.000 1.077 39 E HN -0.401 7.982 8.360 0.039 0.000 0.512 40 S N -1.133 114.603 115.700 0.060 0.000 2.588 40 S HA 0.702 5.309 4.470 0.012 -0.130 0.275 40 S C -1.452 173.126 174.600 -0.037 0.000 1.130 40 S CA -0.963 57.253 58.200 0.026 0.000 0.855 40 S CB 3.400 66.651 63.200 0.085 0.000 1.116 40 S HN 0.097 8.428 8.310 0.035 0.000 0.472 41 K N 0.832 121.175 120.400 -0.095 0.000 2.548 41 K HA 0.467 4.750 4.320 -0.062 0.000 0.282 41 K C -2.652 173.877 176.600 -0.119 0.000 1.006 41 K CA -1.543 54.695 56.287 -0.082 0.000 0.892 41 K CB 3.769 36.234 32.500 -0.058 0.000 1.499 41 K HN 0.819 8.968 8.250 -0.168 0.000 0.433 42 E N -0.035 120.109 120.200 -0.094 0.000 2.288 42 E HA 0.933 5.381 4.350 -0.129 -0.175 0.268 42 E C -0.774 175.782 176.600 -0.072 0.000 0.885 42 E CA -1.642 54.697 56.400 -0.101 0.000 0.767 42 E CB 3.503 33.144 29.700 -0.098 0.000 1.220 42 E HN 0.309 8.625 8.360 -0.073 0.000 0.427 43 I N -3.656 116.875 120.570 -0.065 0.000 2.785 43 I HA 0.927 5.253 4.170 -0.032 -0.176 0.302 43 I C -1.815 174.296 176.117 -0.009 0.000 1.069 43 I CA -2.357 58.923 61.300 -0.033 0.000 1.045 43 I CB 4.080 42.069 38.000 -0.018 0.000 1.236 43 I HN 0.927 9.087 8.210 -0.084 0.000 0.429 44 V N 3.012 122.934 119.914 0.015 0.000 2.378 44 V HA 0.501 4.869 4.120 0.169 -0.147 0.288 44 V C -1.176 174.947 176.094 0.049 0.000 1.016 44 V CA -0.783 61.565 62.300 0.079 0.000 0.840 44 V CB 1.568 33.404 31.823 0.022 0.000 0.994 44 V HN 0.112 8.298 8.190 -0.005 0.000 0.431 45 R N 5.812 126.358 120.500 0.076 0.000 2.750 45 R HA 1.075 5.533 4.340 -0.192 -0.233 0.281 45 R C -1.106 175.134 176.300 -0.100 0.000 0.972 45 R CA -3.032 53.035 56.100 -0.055 0.000 0.912 45 R CB 4.210 34.572 30.300 0.104 0.000 1.187 45 R HN 0.243 8.602 8.270 0.149 0.000 0.464 46 G N 0.352 108.828 108.800 -0.540 0.000 2.657 46 G HA2 0.520 4.441 3.960 -0.135 0.000 0.303 46 G HA3 0.520 4.563 3.960 0.109 -0.018 0.303 46 G C -3.284 171.174 174.900 -0.736 0.000 1.457 46 G CA 0.950 45.879 45.100 -0.286 0.000 0.982 46 G HN -0.208 7.323 8.290 -1.265 0.000 0.583 47 Y N -0.034 120.042 120.300 -0.374 0.000 2.581 47 Y HA 0.413 4.628 4.550 -0.833 -0.165 0.337 47 Y C 0.192 175.708 175.900 -0.641 0.000 1.108 47 Y CA -1.063 56.520 58.100 -0.861 0.000 1.033 47 Y CB 4.371 41.713 38.460 -1.863 0.000 1.318 47 Y HN -0.399 7.772 8.280 -0.182 0.000 0.459 48 K N 3.481 123.644 120.400 -0.396 0.000 2.209 48 K HA -0.356 3.992 4.320 0.048 0.000 0.204 48 K C 0.474 177.055 176.600 -0.031 0.000 1.048 48 K CA 3.220 59.437 56.287 -0.116 0.000 0.940 48 K CB 0.160 32.606 32.500 -0.090 0.000 0.729 48 K HN 0.581 8.521 8.250 -0.516 0.000 0.451 49 W N -6.915 114.399 121.300 0.023 0.000 2.425 49 W HA -0.131 4.505 4.660 -0.040 0.000 0.277 49 W C -0.375 176.084 176.519 -0.099 0.000 1.231 49 W CA -1.193 56.128 57.345 -0.041 0.000 1.248 49 W CB -0.895 28.520 29.460 -0.075 0.000 1.117 49 W HN -0.576 7.299 8.180 -0.473 0.020 0.568 50 A N 1.737 124.582 122.820 0.041 0.000 2.915 50 A HA 0.000 4.420 4.320 -0.039 -0.123 0.292 50 A C -1.087 176.380 177.584 -0.195 0.000 1.632 50 A CA -0.819 51.184 52.037 -0.058 0.000 1.337 50 A CB -1.181 17.773 19.000 -0.076 0.000 1.111 50 A HN -0.491 7.326 8.150 -0.333 0.133 0.569 51 E N 3.098 123.134 120.200 -0.272 0.000 2.409 51 E HA -0.211 4.108 4.350 -0.052 0.000 0.198 51 E C -1.568 175.003 176.600 -0.048 0.000 1.024 51 E CA 1.665 57.989 56.400 -0.127 0.000 0.861 51 E CB 0.566 30.276 29.700 0.015 0.000 0.788 51 E HN -0.416 7.718 8.360 -0.318 0.035 0.521 52 Y N -8.967 111.319 120.300 -0.023 0.000 2.562 52 Y HA 0.398 4.860 4.550 -0.147 0.000 0.345 52 Y C 0.749 176.634 175.900 -0.025 0.000 1.045 52 Y CA -2.850 55.222 58.100 -0.046 0.000 1.028 52 Y CB 1.347 39.843 38.460 0.060 0.000 1.297 52 Y HN -0.870 6.943 8.280 -0.665 0.068 0.463 53 H N 3.245 122.481 119.070 0.276 0.000 2.428 53 H HA -0.277 4.338 4.556 0.099 0.000 0.296 53 H C 1.753 177.268 175.328 0.312 0.000 1.062 53 H CA 4.474 60.646 56.048 0.207 0.000 1.350 53 H CB 0.048 29.928 29.762 0.197 0.000 1.403 53 H HN 0.557 9.058 8.280 0.369 0.000 0.533 54 A N -1.001 122.176 122.820 0.596 0.000 2.024 54 A HA -0.391 4.296 4.320 0.612 0.000 0.220 54 A C 1.333 179.151 177.584 0.391 0.000 1.164 54 A CA 2.724 55.093 52.037 0.554 0.000 0.643 54 A CB -0.863 18.437 19.000 0.500 0.000 0.806 54 A HN 0.264 8.785 8.150 0.618 0.000 0.451 55 D N -1.467 119.139 120.400 0.344 0.000 2.097 55 D HA -0.231 4.558 4.640 0.248 0.000 0.197 55 D C 1.815 178.273 176.300 0.264 0.000 0.984 55 D CA 3.572 57.696 54.000 0.207 0.000 0.826 55 D CB 0.095 40.829 40.800 -0.110 0.000 0.973 55 D HN -0.509 7.917 8.370 0.348 0.153 0.460 56 I N -2.139 118.601 120.570 0.283 0.000 2.252 56 I HA -0.339 4.114 4.170 0.473 0.000 0.245 56 I C 1.480 177.772 176.117 0.291 0.000 1.102 56 I CA 3.206 64.704 61.300 0.330 0.000 1.385 56 I CB -0.709 37.433 38.000 0.236 0.000 1.064 56 I HN -0.975 7.365 8.210 0.216 0.000 0.414 57 Y N 1.878 122.218 120.300 0.067 0.000 2.181 57 Y HA -0.418 4.106 4.550 -0.043 0.000 0.288 57 Y C 1.534 177.450 175.900 0.027 0.000 1.146 57 Y CA 1.011 59.095 58.100 -0.026 0.000 1.164 57 Y CB -0.634 37.702 38.460 -0.206 0.000 0.982 57 Y HN -0.117 8.353 8.280 0.317 0.000 0.515 58 D N -1.382 119.073 120.400 0.091 0.000 2.097 58 D HA -0.381 4.193 4.640 -0.109 0.000 0.195 58 D C 2.253 178.583 176.300 0.050 0.000 0.989 58 D CA 3.778 57.781 54.000 0.005 0.000 0.827 58 D CB 0.155 40.979 40.800 0.039 0.000 0.966 58 D HN -0.051 8.416 8.370 0.161 0.000 0.456 59 K N -0.572 119.888 120.400 0.100 0.000 2.002 59 K HA -0.296 4.033 4.320 0.015 0.000 0.209 59 K C 2.415 179.073 176.600 0.097 0.000 1.048 59 K CA 3.195 59.525 56.287 0.071 0.000 0.930 59 K CB 0.045 32.592 32.500 0.079 0.000 0.714 59 K HN -0.506 7.832 8.250 0.147 0.000 0.438 60 V N -0.717 119.296 119.914 0.166 0.000 2.323 60 V HA -0.445 3.763 4.120 0.147 0.000 0.244 60 V C 1.874 178.043 176.094 0.125 0.000 1.041 60 V CA 4.301 66.699 62.300 0.163 0.000 1.025 60 V CB -0.058 31.886 31.823 0.201 0.000 0.656 60 V HN 0.265 8.476 8.190 0.215 0.108 0.451 61 S N 0.107 115.897 115.700 0.150 0.000 2.447 61 S HA -0.271 4.267 4.470 0.113 0.000 0.233 61 S C 2.275 176.911 174.600 0.061 0.000 1.006 61 S CA 3.171 61.445 58.200 0.122 0.000 0.957 61 S CB -0.383 62.931 63.200 0.189 0.000 0.773 61 S HN 0.014 8.446 8.310 0.204 0.000 0.507 62 G N 1.840 110.664 108.800 0.040 0.000 2.421 62 G HA2 -0.354 3.611 3.960 0.008 0.000 0.216 62 G HA3 -0.354 3.611 3.960 0.008 0.000 0.216 62 G C 0.508 175.421 174.900 0.021 0.000 1.171 62 G CA 1.941 47.052 45.100 0.017 0.000 0.775 62 G HN -0.217 8.002 8.290 0.050 0.102 0.543 63 D N 2.136 122.555 120.400 0.031 0.000 2.097 63 D HA -0.231 4.417 4.640 0.014 0.000 0.195 63 D C 2.254 178.573 176.300 0.032 0.000 0.989 63 D CA 3.358 57.374 54.000 0.027 0.000 0.827 63 D CB 0.213 41.035 40.800 0.036 0.000 0.966 63 D HN -0.269 8.059 8.370 0.042 0.067 0.456 64 M N -1.257 118.370 119.600 0.044 0.000 2.080 64 M HA -0.410 4.091 4.480 0.035 0.000 0.260 64 M C 2.780 179.102 176.300 0.036 0.000 1.068 64 M CA 2.991 58.316 55.300 0.041 0.000 1.109 64 M CB -0.824 31.805 32.600 0.050 0.000 1.342 64 M HN 0.254 8.470 8.290 0.057 0.108 0.405 65 Q N -1.445 118.376 119.800 0.036 0.000 2.224 65 Q HA -0.246 4.252 4.340 0.033 -0.138 0.203 65 Q C 2.842 178.853 176.000 0.019 0.000 0.970 65 Q CA 2.626 58.447 55.803 0.029 0.000 0.865 65 Q CB -0.071 28.683 28.738 0.026 0.000 0.922 65 Q HN 0.137 8.320 8.270 0.040 0.110 0.445 66 K N -0.637 119.772 120.400 0.015 0.000 2.097 66 K HA -0.277 4.047 4.320 0.006 0.000 0.205 66 K C 2.243 178.849 176.600 0.010 0.000 1.050 66 K CA 2.396 58.688 56.287 0.009 0.000 0.938 66 K CB -0.181 32.321 32.500 0.004 0.000 0.718 66 K HN -0.181 7.988 8.250 0.017 0.091 0.442 67 Q N -4.344 115.465 119.800 0.015 0.000 2.172 67 Q HA -0.185 4.162 4.340 0.011 0.000 0.200 67 Q C 0.722 176.731 176.000 0.016 0.000 0.964 67 Q CA 2.171 57.983 55.803 0.014 0.000 0.855 67 Q CB 1.026 29.774 28.738 0.017 0.000 0.918 67 Q HN -0.148 8.052 8.270 0.018 0.081 0.444 68 G N -3.466 105.347 108.800 0.020 0.000 2.545 68 G HA2 -0.269 3.795 3.960 0.020 0.000 0.195 68 G HA3 -0.269 3.865 3.960 0.020 -0.162 0.195 68 G C -0.719 174.200 174.900 0.033 0.000 1.009 68 G CA -0.713 44.400 45.100 0.022 0.000 0.703 68 G HN 0.177 8.274 8.290 0.023 0.207 0.479 69 C N 3.072 122.394 119.300 0.037 0.000 2.597 69 C HA -0.330 4.164 4.460 0.057 0.000 0.412 69 C C -0.931 174.100 174.990 0.069 0.000 1.348 69 C CA 2.018 61.067 59.018 0.051 0.000 1.769 69 C CB 0.585 28.348 27.740 0.037 0.000 2.641 69 C HN -0.257 7.991 8.230 0.031 0.000 0.612 70 D N 3.950 124.415 120.400 0.108 0.000 2.181 70 D HA 0.150 4.855 4.640 0.108 0.000 0.248 70 D C -1.571 174.848 176.300 0.199 0.000 1.020 70 D CA -0.386 53.702 54.000 0.147 0.000 0.891 70 D CB 1.789 42.678 40.800 0.148 0.000 1.187 70 D HN -0.049 8.397 8.370 0.127 0.000 0.443 71 C N 0.832 120.240 119.300 0.180 0.000 3.171 71 C HA 0.726 5.364 4.460 0.008 -0.173 0.308 71 C C -1.878 173.209 174.990 0.163 0.000 1.334 71 C CA -2.034 57.054 59.018 0.117 0.000 1.473 71 C CB 4.749 32.557 27.740 0.114 0.000 1.866 71 C HN 0.274 8.604 8.230 0.167 0.000 0.465 72 E N 1.823 122.051 120.200 0.046 0.000 2.311 72 E HA 0.477 4.938 4.350 0.185 0.000 0.281 72 E C -1.472 174.929 176.600 -0.332 0.000 0.905 72 E CA -1.067 55.336 56.400 0.006 0.000 0.778 72 E CB 3.276 33.016 29.700 0.066 0.000 1.240 72 E HN 0.638 8.955 8.360 -0.073 0.000 0.410 73 C N 5.367 124.126 119.300 -0.902 0.000 2.648 73 C HA 0.058 4.185 4.460 -0.756 -0.121 0.419 73 C C 0.744 175.449 174.990 -0.474 0.000 1.352 73 C CA -0.281 58.162 59.018 -0.957 0.000 1.816 73 C CB 1.403 28.198 27.740 -1.576 0.000 2.598 73 C HN -0.068 7.479 8.230 -1.137 0.000 0.598 74 L N 3.813 124.826 121.223 -0.350 0.000 2.291 74 L HA -0.079 4.152 4.340 -0.182 0.000 0.214 74 L C 0.350 177.077 176.870 -0.238 0.000 1.120 74 L CA 1.116 55.812 54.840 -0.240 0.000 0.799 74 L CB -0.056 41.876 42.059 -0.212 0.000 0.925 74 L HN 0.808 8.703 8.230 -0.367 0.115 0.446 75 G N -4.811 103.805 108.800 -0.307 0.000 2.333 75 G HA2 0.047 4.057 3.960 -0.152 0.000 0.288 75 G HA3 0.047 3.988 3.960 -0.234 -0.121 0.288 75 G C -2.560 172.115 174.900 -0.375 0.000 1.286 75 G CA 0.092 45.036 45.100 -0.259 0.000 0.865 75 G HN -0.910 7.116 8.290 -0.393 0.028 0.506 76 G N -2.889 105.681 108.800 -0.383 0.000 2.730 76 G HA2 1.037 4.676 3.960 -0.688 0.000 0.289 76 G HA3 1.037 4.457 3.960 -0.900 0.000 0.289 76 G C -2.305 172.372 174.900 -0.371 0.000 1.341 76 G CA -1.758 42.981 45.100 -0.603 0.000 0.932 76 G HN 0.255 8.379 8.290 -0.276 0.000 0.481 77 G N -2.504 106.146 108.800 -0.249 0.000 2.494 77 G HA2 0.722 4.678 3.960 -0.005 0.000 0.308 77 G HA3 0.722 4.979 3.960 0.426 -0.042 0.308 77 G C -2.748 172.272 174.900 0.200 0.000 1.263 77 G CA 0.597 45.769 45.100 0.121 0.000 0.840 77 G HN 0.120 8.194 8.290 -0.360 0.000 0.479 78 R N -1.820 118.649 120.500 -0.051 0.000 2.771 78 R HA 0.601 4.986 4.340 -0.041 -0.070 0.274 78 R C -2.220 173.915 176.300 -0.275 0.000 0.987 78 R CA -1.571 54.412 56.100 -0.195 0.000 0.908 78 R CB 4.187 34.262 30.300 -0.375 0.000 1.213 78 R HN 0.894 9.007 8.270 -0.262 0.000 0.468 79 I N 1.450 121.735 120.570 -0.474 0.000 2.404 79 I HA 0.821 5.080 4.170 -0.185 -0.200 0.293 79 I C -1.219 174.636 176.117 -0.437 0.000 0.992 79 I CA -1.076 59.953 61.300 -0.451 0.000 1.149 79 I CB 2.727 40.399 38.000 -0.546 0.000 1.315 79 I HN 0.527 8.279 8.210 -0.763 0.000 0.446 80 S N 4.561 120.262 115.700 0.002 0.000 2.595 80 S HA 0.898 5.642 4.470 0.080 -0.227 0.281 80 S C -1.187 173.565 174.600 0.254 0.000 1.117 80 S CA -1.435 56.852 58.200 0.144 0.000 0.873 80 S CB 3.488 66.855 63.200 0.277 0.000 1.108 80 S HN 0.568 8.948 8.310 0.116 0.000 0.477 81 H N -0.818 118.311 119.070 0.098 0.000 3.043 81 H HA 0.394 4.995 4.556 0.075 0.000 0.244 81 H C 0.404 175.760 175.328 0.047 0.000 1.199 81 H CA -1.081 55.018 56.048 0.084 0.000 0.956 81 H CB 1.265 31.099 29.762 0.120 0.000 2.305 81 H HN 0.415 8.988 8.280 0.489 0.000 0.665 82 Q N 2.440 122.275 119.800 0.058 0.000 1.638 82 Q HA -0.161 4.112 4.340 -0.111 0.000 0.436 82 Q C 0.880 176.833 176.000 -0.080 0.000 0.941 82 Q CA 1.578 57.358 55.803 -0.038 0.000 0.899 82 Q CB -0.243 28.510 28.738 0.026 0.000 0.930 82 Q HN 0.364 8.713 8.270 0.132 0.000 0.401 83 S N -1.251 114.406 115.700 -0.072 0.000 2.865 83 S HA -0.285 4.129 4.470 -0.094 0.000 0.630 83 S C -0.330 174.216 174.600 -0.089 0.000 3.160 83 S CA 1.709 59.851 58.200 -0.096 0.000 3.629 83 S CB -0.212 62.909 63.200 -0.130 0.000 0.312 83 S HN -0.078 8.200 8.310 -0.053 0.000 1.632 84 Q N -0.225 119.519 119.800 -0.094 0.000 2.110 84 Q HA 0.085 4.374 4.340 -0.084 0.000 0.232 84 Q C -1.623 174.321 176.000 -0.093 0.000 0.810 84 Q CA -0.334 55.417 55.803 -0.086 0.000 1.083 84 Q CB 0.580 29.275 28.738 -0.072 0.000 1.193 84 Q HN 0.105 8.314 8.270 -0.103 0.000 0.471 85 D N -0.744 119.593 120.400 -0.105 0.000 2.736 85 D HA 0.159 4.733 4.640 -0.110 0.000 0.243 85 D C -1.177 175.052 176.300 -0.118 0.000 1.304 85 D CA -0.649 53.286 54.000 -0.109 0.000 0.934 85 D CB 1.658 42.398 40.800 -0.100 0.000 1.382 85 D HN -0.547 7.687 8.370 -0.109 0.071 0.571 86 K N 1.836 122.142 120.400 -0.156 0.000 2.555 86 K HA -0.179 4.043 4.320 -0.163 0.000 0.193 86 K C 0.338 176.859 176.600 -0.131 0.000 1.032 86 K CA -0.025 56.147 56.287 -0.193 0.000 1.004 86 K CB -0.448 31.857 32.500 -0.326 0.000 0.804 86 K HN 0.154 8.304 8.250 -0.168 0.000 0.496 87 K N 0.318 120.670 120.400 -0.080 0.000 2.466 87 K HA -0.322 4.167 4.320 0.019 -0.158 0.278 87 K C 0.511 177.181 176.600 0.117 0.000 1.048 87 K CA 0.479 56.776 56.287 0.018 0.000 1.088 87 K CB -0.014 32.496 32.500 0.017 0.000 0.884 87 K HN -0.951 7.400 8.250 -0.096 -0.159 0.478 88 I N 5.562 126.250 120.570 0.195 0.000 2.754 88 I HA -0.241 4.097 4.170 0.281 0.000 0.285 88 I C -1.007 175.241 176.117 0.217 0.000 1.166 88 I CA 1.524 62.961 61.300 0.228 0.000 1.417 88 I CB 0.376 38.500 38.000 0.207 0.000 1.382 88 I HN 0.014 8.345 8.210 0.202 0.000 0.588 89 H N 5.619 124.733 119.070 0.073 0.000 2.806 89 H HA 0.804 5.625 4.556 0.063 -0.227 0.367 89 H C -1.466 173.927 175.328 0.109 0.000 1.136 89 H CA -1.447 54.632 56.048 0.052 0.000 1.178 89 H CB 4.345 34.076 29.762 -0.052 0.000 1.718 89 H HN 0.855 9.276 8.280 0.235 0.000 0.540 90 V N 4.522 124.298 119.914 -0.231 0.000 2.638 90 V HA 0.798 5.086 4.120 -0.043 -0.194 0.306 90 V C -1.865 174.154 176.094 -0.124 0.000 1.052 90 V CA -1.101 61.123 62.300 -0.128 0.000 0.885 90 V CB 2.380 34.069 31.823 -0.225 0.000 0.999 90 V HN 0.030 7.829 8.190 -0.651 0.000 0.424 91 Y N 0.619 120.627 120.300 -0.487 0.000 2.925 91 Y HA 0.263 4.463 4.550 -0.584 0.000 0.349 91 Y C -2.229 173.485 175.900 -0.311 0.000 1.342 91 Y CA -1.488 56.359 58.100 -0.421 0.000 1.093 91 Y CB 1.165 39.589 38.460 -0.059 0.000 1.571 91 Y HN 0.458 8.605 8.280 -0.222 0.000 0.438 92 G N -1.923 106.793 108.800 -0.140 0.000 2.660 92 G HA2 -0.389 3.567 3.960 -0.246 0.000 0.215 92 G HA3 -0.389 3.291 3.960 -0.466 0.000 0.215 92 G C -2.724 172.168 174.900 -0.014 0.000 1.345 92 G CA -0.054 44.892 45.100 -0.256 0.000 0.877 92 G HN -0.263 8.119 8.290 0.153 0.000 0.549 93 Y N -6.519 113.666 120.300 -0.193 0.000 2.656 93 Y HA 0.588 5.282 4.550 -0.127 -0.220 0.334 93 Y C -1.841 173.876 175.900 -0.305 0.000 1.179 93 Y CA -2.777 55.210 58.100 -0.189 0.000 1.050 93 Y CB 2.087 40.463 38.460 -0.140 0.000 1.308 93 Y HN -0.190 7.787 8.280 -0.506 0.000 0.456 94 S N -0.604 115.016 115.700 -0.134 0.000 2.610 94 S HA 0.336 4.745 4.470 -0.102 0.000 0.273 94 S C 0.534 175.213 174.600 0.132 0.000 1.274 94 S CA -2.425 55.679 58.200 -0.160 0.000 1.023 94 S CB 2.332 65.379 63.200 -0.256 0.000 0.962 94 S HN 0.042 8.178 8.310 -0.095 0.117 0.523 95 M N 2.045 121.730 119.600 0.142 0.000 2.466 95 M HA 0.235 4.751 4.480 0.060 0.000 0.265 95 M C 0.762 177.017 176.300 -0.075 0.000 1.122 95 M CA 2.497 57.840 55.300 0.071 0.000 1.157 95 M CB 0.211 32.879 32.600 0.114 0.000 1.352 95 M HN 0.438 8.831 8.290 0.172 0.000 0.464 96 A N -1.378 121.335 122.820 -0.179 0.000 2.066 96 A HA -0.077 4.027 4.320 -0.360 0.000 0.218 96 A C 0.564 177.754 177.584 -0.656 0.000 1.157 96 A CA 1.881 53.602 52.037 -0.525 0.000 0.670 96 A CB 0.434 18.916 19.000 -0.864 0.000 0.804 96 A HN 0.141 8.249 8.150 -0.070 0.000 0.453 97 Y N -6.020 114.275 120.300 -0.007 0.000 2.610 97 Y HA 0.081 4.618 4.550 -0.021 0.000 0.254 97 Y C -0.283 175.548 175.900 -0.115 0.000 1.110 97 Y CA -0.554 57.517 58.100 -0.047 0.000 1.238 97 Y CB 1.888 40.320 38.460 -0.046 0.000 1.322 97 Y HN -0.359 7.870 8.280 -0.057 0.017 0.547 98 G N -0.437 108.347 108.800 -0.026 0.000 2.782 98 G HA2 -0.325 3.569 3.960 -0.219 0.000 0.228 98 G HA3 -0.325 3.564 3.960 -0.117 0.000 0.228 98 G C -2.743 172.109 174.900 -0.080 0.000 1.372 98 G CA -0.748 44.284 45.100 -0.114 0.000 0.862 98 G HN -0.625 7.549 8.290 -0.033 0.096 0.547 99 P HA 0.279 4.941 4.420 0.125 -0.167 0.271 99 P C -0.640 176.547 177.300 -0.188 0.000 1.216 99 P CA -0.807 62.301 63.100 0.013 0.000 0.771 99 P CB 0.594 32.365 31.700 0.118 0.000 0.864 100 A N 4.946 127.534 122.820 -0.387 0.000 2.296 100 A HA -0.027 4.073 4.320 -0.366 0.000 0.264 100 A C 0.079 177.206 177.584 -0.763 0.000 1.097 100 A CA -1.201 50.509 52.037 -0.545 0.000 0.811 100 A CB 0.860 19.566 19.000 -0.489 0.000 1.072 100 A HN -0.264 7.708 8.150 -0.296 0.000 0.495 101 Q N -0.214 119.267 119.800 -0.531 0.000 2.641 101 Q HA -0.030 3.980 4.340 -0.549 0.000 0.225 101 Q C 0.599 176.212 176.000 -0.644 0.000 1.309 101 Q CA -0.302 55.187 55.803 -0.524 0.000 0.935 101 Q CB -2.307 26.239 28.738 -0.320 0.000 1.557 101 Q HN 0.503 8.538 8.270 -0.393 0.000 0.563 102 H N 3.482 122.187 119.070 -0.609 0.000 2.489 102 H HA -0.326 4.019 4.556 -0.352 0.000 0.295 102 H C 1.357 176.083 175.328 -1.003 0.000 1.082 102 H CA 3.243 58.873 56.048 -0.697 0.000 1.295 102 H CB -0.224 29.187 29.762 -0.585 0.000 1.380 102 H HN -0.322 7.193 8.280 -1.217 0.035 0.548 103 A N -0.043 122.075 122.820 -1.171 0.000 1.917 103 A HA -0.306 3.716 4.320 -0.498 0.000 0.219 103 A C 1.769 179.194 177.584 -0.265 0.000 1.182 103 A CA 2.909 54.588 52.037 -0.598 0.000 0.633 103 A CB -0.548 18.259 19.000 -0.323 0.000 0.819 103 A HN 0.177 7.509 8.150 -1.286 0.046 0.448 104 I N -2.750 117.668 120.570 -0.253 0.000 2.252 104 I HA -0.605 3.501 4.170 -0.108 0.000 0.245 104 I C 1.853 177.894 176.117 -0.128 0.000 1.102 104 I CA 3.823 65.033 61.300 -0.150 0.000 1.385 104 I CB -0.260 37.655 38.000 -0.141 0.000 1.064 104 I HN -0.017 7.889 8.210 -0.331 0.105 0.414 105 S N 0.912 116.517 115.700 -0.160 0.000 2.359 105 S HA -0.466 3.925 4.470 -0.131 0.000 0.224 105 S C 1.974 176.498 174.600 -0.127 0.000 1.035 105 S CA 3.666 61.767 58.200 -0.165 0.000 1.018 105 S CB -0.346 62.687 63.200 -0.277 0.000 0.876 105 S HN -0.484 7.706 8.310 -0.200 0.000 0.448 106 T N 1.011 115.508 114.554 -0.096 0.000 2.708 106 T HA -0.306 4.043 4.350 -0.002 0.000 0.266 106 T C 1.861 176.571 174.700 0.018 0.000 1.037 106 T CA 4.143 66.245 62.100 0.003 0.000 1.146 106 T CB -0.839 68.105 68.868 0.125 0.000 0.865 106 T HN 0.061 8.210 8.240 -0.151 0.000 0.435 107 E N 1.463 121.666 120.200 0.006 0.000 2.077 107 E HA -0.348 4.022 4.350 0.034 0.000 0.193 107 E C 2.575 179.170 176.600 -0.007 0.000 0.989 107 E CA 2.914 59.321 56.400 0.011 0.000 0.800 107 E CB -0.906 28.797 29.700 0.005 0.000 0.746 107 E HN -0.511 7.841 8.360 -0.013 0.000 0.452 108 K N -0.286 120.095 120.400 -0.032 0.000 2.025 108 K HA -0.238 4.056 4.320 -0.042 0.000 0.207 108 K C 2.639 179.213 176.600 -0.044 0.000 1.049 108 K CA 3.491 59.751 56.287 -0.045 0.000 0.933 108 K CB 0.114 32.579 32.500 -0.058 0.000 0.714 108 K HN -0.334 7.889 8.250 -0.046 0.000 0.438 109 I N 0.079 120.633 120.570 -0.027 0.000 2.315 109 I HA -0.542 3.617 4.170 -0.017 0.000 0.248 109 I C 1.691 177.853 176.117 0.074 0.000 1.117 109 I CA 3.963 65.274 61.300 0.019 0.000 1.404 109 I CB -0.348 37.674 38.000 0.036 0.000 1.071 109 I HN 0.338 8.525 8.210 -0.039 0.000 0.419 110 K N -0.039 120.403 120.400 0.070 0.000 2.032 110 K HA -0.369 4.035 4.320 0.140 0.000 0.209 110 K C 2.250 178.883 176.600 0.056 0.000 1.048 110 K CA 3.485 59.827 56.287 0.091 0.000 0.927 110 K CB -0.239 32.306 32.500 0.076 0.000 0.712 110 K HN 0.261 8.433 8.250 0.048 0.107 0.441 111 A N -2.085 120.741 122.820 0.010 0.000 1.933 111 A HA -0.153 4.167 4.320 0.000 0.000 0.218 111 A C 1.887 179.431 177.584 -0.067 0.000 1.175 111 A CA 2.550 54.576 52.037 -0.018 0.000 0.628 111 A CB -0.502 18.481 19.000 -0.028 0.000 0.814 111 A HN -0.385 7.768 8.150 0.006 0.000 0.444 112 K N -1.191 119.129 120.400 -0.134 0.000 2.097 112 K HA -0.197 3.953 4.320 -0.284 0.000 0.205 112 K C 0.642 176.984 176.600 -0.430 0.000 1.050 112 K CA 1.492 57.577 56.287 -0.337 0.000 0.938 112 K CB 0.749 32.964 32.500 -0.475 0.000 0.718 112 K HN -0.313 7.800 8.250 -0.099 0.078 0.442 113 Y N -2.513 117.773 120.300 -0.024 0.000 2.562 113 Y HA 0.381 4.898 4.550 -0.056 0.000 0.363 113 Y C -2.050 173.867 175.900 0.028 0.000 0.991 113 Y CA -3.538 54.541 58.100 -0.035 0.000 1.121 113 Y CB -0.430 37.975 38.460 -0.092 0.000 1.159 113 Y HN -0.210 8.092 8.280 0.035 0.000 0.651 114 P HA -0.013 4.562 4.420 0.122 -0.082 0.230 114 P C 0.023 177.415 177.300 0.152 0.000 1.158 114 P CA 1.606 64.780 63.100 0.123 0.000 0.769 114 P CB 0.157 31.899 31.700 0.070 0.000 0.807 115 D N -3.936 116.576 120.400 0.186 0.000 2.264 115 D HA -0.169 4.572 4.640 0.168 0.000 0.208 115 D C -0.368 176.160 176.300 0.380 0.000 0.966 115 D CA 1.565 55.702 54.000 0.229 0.000 0.864 115 D CB 0.304 41.227 40.800 0.206 0.000 0.933 115 D HN 0.135 8.569 8.370 0.181 0.045 0.499 116 Y N -3.166 117.179 120.300 0.076 0.000 2.730 116 Y HA 0.247 4.819 4.550 0.037 0.000 0.325 116 Y C -1.766 174.174 175.900 0.066 0.000 1.132 116 Y CA -2.566 55.568 58.100 0.057 0.000 1.206 116 Y CB 3.340 41.824 38.460 0.040 0.000 1.390 116 Y HN -0.497 7.833 8.280 0.367 0.170 0.555 117 E N -1.065 119.252 120.200 0.196 0.000 2.416 117 E HA 0.249 4.686 4.350 0.144 0.000 0.273 117 E C -2.552 174.138 176.600 0.149 0.000 0.935 117 E CA -1.119 55.363 56.400 0.136 0.000 0.784 117 E CB 2.915 32.658 29.700 0.071 0.000 1.301 117 E HN 0.228 8.694 8.360 0.176 0.000 0.454 118 V N 0.731 120.725 119.914 0.133 0.000 2.888 118 V HA 0.868 5.283 4.120 0.151 -0.204 0.309 118 V C -1.298 174.877 176.094 0.135 0.000 1.114 118 V CA -1.524 60.858 62.300 0.137 0.000 0.940 118 V CB 3.620 35.515 31.823 0.120 0.000 1.021 118 V HN 0.215 8.476 8.190 0.117 0.000 0.426 119 T N -1.101 113.544 114.554 0.152 0.000 2.838 119 T HA 0.374 4.822 4.350 0.164 0.000 0.292 119 T C -2.366 172.337 174.700 0.005 0.000 1.113 119 T CA -1.676 60.514 62.100 0.150 0.000 1.008 119 T CB 2.688 71.673 68.868 0.196 0.000 1.259 119 T HN 0.465 8.806 8.240 0.167 0.000 0.520 120 W N -2.662 118.493 121.300 -0.242 0.000 3.083 120 W HA 0.765 4.937 4.660 -1.054 -0.144 0.333 120 W C -1.916 174.514 176.519 -0.148 0.000 1.217 120 W CA -1.829 55.252 57.345 -0.440 0.000 1.170 120 W CB 2.928 32.290 29.460 -0.163 0.000 1.437 120 W HN 0.000 8.124 8.180 -0.093 0.000 0.557 121 A N 0.354 123.183 122.820 0.016 0.000 2.480 121 A HA 0.225 4.358 4.320 -0.312 0.000 0.289 121 A C -1.685 176.049 177.584 0.250 0.000 1.044 121 A CA 0.111 52.154 52.037 0.010 0.000 0.761 121 A CB 2.176 21.220 19.000 0.072 0.000 1.289 121 A HN 0.096 8.284 8.150 0.064 0.000 0.401 122 N N 1.055 119.949 118.700 0.324 0.000 2.521 122 N HA -0.174 4.825 4.740 0.432 0.000 0.188 122 N C 0.165 175.855 175.510 0.301 0.000 1.146 122 N CA 0.411 53.707 53.050 0.409 0.000 0.893 122 N CB 0.200 38.993 38.487 0.509 0.000 0.975 122 N HN 0.431 8.932 8.380 0.203 0.000 0.451 123 D N -1.453 119.078 120.400 0.219 0.000 2.178 123 D HA -0.132 4.615 4.640 0.179 0.000 0.201 123 D C 0.436 176.874 176.300 0.231 0.000 0.980 123 D CA 0.850 54.959 54.000 0.182 0.000 0.842 123 D CB 0.283 41.144 40.800 0.101 0.000 0.948 123 D HN -0.149 8.236 8.370 0.174 0.089 0.472 124 G N -2.126 106.849 108.800 0.292 0.000 2.535 124 G HA2 -0.011 4.119 3.960 0.283 0.000 0.282 124 G HA3 -0.011 4.240 3.960 0.484 0.000 0.282 124 G C -1.985 173.167 174.900 0.421 0.000 1.350 124 G CA -0.194 45.139 45.100 0.389 0.000 1.039 124 G HN -0.810 7.630 8.290 0.298 0.029 0.509 125 Y N 0.000 120.412 120.300 0.186 0.000 2.660 125 Y HA 0.000 4.395 4.550 -0.258 0.000 0.201 125 Y CA 0.000 58.036 58.100 -0.107 0.000 1.940 125 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 125 Y HN 0.000 8.605 8.280 0.541 0.000 0.758