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 1bdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPFLRISFN SYELGSLQAE DDASQPFCAV KMKEALTTDR GKTLVQKKPT DATA SEQUENCE MYPEWKSTFD AHIYEGRVIQ IVLMRAAEDP MSEVTVGVSV LAERCKKNNG DATA SEQUENCE KAEFWLDLQP QAKVLMCVQY FLE 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 A N 2.547 125.436 122.820 0.115 0.000 2.324 2 A HA 0.716 5.036 4.320 0.000 0.000 0.330 2 A C -2.564 175.066 177.584 0.077 0.000 1.165 2 A CA -2.640 49.488 52.037 0.152 0.000 0.813 2 A CB 0.695 19.873 19.000 0.297 0.000 1.197 2 A HN 0.410 8.527 8.150 0.131 0.112 0.484 3 P HA 0.785 5.205 4.420 0.000 0.000 0.284 3 P C -1.920 175.294 177.300 -0.143 0.000 1.253 3 P CA -0.529 62.483 63.100 -0.147 0.000 0.800 3 P CB 0.269 31.943 31.700 -0.043 0.000 0.961 4 F N -1.400 118.354 119.950 -0.327 0.000 2.664 4 F HA 0.888 5.415 4.527 0.000 0.000 0.317 4 F C -2.687 173.017 175.800 -0.161 0.000 1.108 4 F CA -2.156 55.651 58.000 -0.321 0.000 0.957 4 F CB 3.360 42.049 39.000 -0.519 0.000 1.365 4 F HN 0.288 8.134 8.300 -0.757 0.000 0.475 5 L N -1.559 119.760 121.223 0.160 0.000 2.346 5 L HA 0.668 5.008 4.340 0.000 0.000 0.276 5 L C -1.822 175.126 176.870 0.129 0.000 1.006 5 L CA -1.235 53.647 54.840 0.070 0.000 0.817 5 L CB 3.322 45.392 42.059 0.018 0.000 1.272 5 L HN 0.678 8.919 8.230 0.201 0.109 0.421 6 R N 3.498 124.037 120.500 0.067 0.000 2.295 6 R HA 0.701 5.041 4.340 0.000 0.000 0.324 6 R C -1.569 174.570 176.300 -0.268 0.000 0.968 6 R CA -0.817 55.274 56.100 -0.014 0.000 0.837 6 R CB 1.727 32.148 30.300 0.203 0.000 1.133 6 R HN 0.605 8.884 8.270 0.014 0.000 0.450 7 I N 7.368 127.568 120.570 -0.617 0.000 2.646 7 I HA 0.687 4.857 4.170 0.000 0.000 0.299 7 I C -2.153 173.477 176.117 -0.812 0.000 1.036 7 I CA -1.275 59.546 61.300 -0.798 0.000 1.074 7 I CB 3.745 41.108 38.000 -1.062 0.000 1.258 7 I HN 0.857 8.588 8.210 -0.798 0.000 0.430 8 S N 2.036 117.350 115.700 -0.643 0.000 2.556 8 S HA 0.625 5.095 4.470 0.000 0.000 0.271 8 S C -1.409 172.867 174.600 -0.541 0.000 1.135 8 S CA -1.093 56.843 58.200 -0.440 0.000 0.858 8 S CB 3.061 66.159 63.200 -0.169 0.000 1.114 8 S HN 0.427 8.376 8.310 -0.602 0.000 0.468 9 F N 0.068 120.072 119.950 0.091 0.000 2.332 9 F HA 0.374 4.901 4.527 0.000 0.000 0.368 9 F C 0.005 175.977 175.800 0.286 0.000 1.110 9 F CA -1.083 57.005 58.000 0.148 0.000 1.087 9 F CB 0.550 39.647 39.000 0.162 0.000 1.235 9 F HN 0.664 9.007 8.300 0.072 0.000 0.470 10 N N 4.768 123.617 118.700 0.248 0.000 2.424 10 N HA 0.056 4.796 4.740 0.000 0.000 0.178 10 N C -0.446 175.164 175.510 0.167 0.000 1.060 10 N CA 0.944 54.101 53.050 0.179 0.000 0.901 10 N CB 1.371 39.856 38.487 -0.004 0.000 0.979 10 N HN 0.333 8.773 8.380 0.099 0.000 0.451 11 S N -3.987 111.809 115.700 0.160 0.000 2.615 11 S HA 0.234 4.704 4.470 0.000 0.000 0.268 11 S C -2.711 171.968 174.600 0.132 0.000 1.146 11 S CA -0.403 57.801 58.200 0.007 0.000 0.818 11 S CB 1.084 64.267 63.200 -0.028 0.000 1.111 11 S HN -0.857 7.601 8.310 0.247 0.000 0.465 12 Y N -2.015 118.247 120.300 -0.063 0.000 2.588 12 Y HA 0.910 5.460 4.550 0.000 0.000 0.343 12 Y C -2.480 173.503 175.900 0.138 0.000 1.065 12 Y CA -1.557 56.597 58.100 0.089 0.000 1.038 12 Y CB 3.144 41.529 38.460 -0.125 0.000 1.297 12 Y HN -0.013 8.085 8.280 -0.303 0.000 0.467 13 E N 1.190 121.546 120.200 0.260 0.000 2.274 13 E HA 0.281 4.631 4.350 0.000 0.000 0.269 13 E C -2.397 174.281 176.600 0.130 0.000 0.891 13 E CA -1.297 55.127 56.400 0.040 0.000 0.784 13 E CB 3.167 32.797 29.700 -0.118 0.000 1.225 13 E HN 0.534 9.139 8.360 0.407 0.000 0.412 14 L N 3.759 125.052 121.223 0.116 0.000 2.375 14 L HA 0.298 4.638 4.340 0.000 0.000 0.271 14 L C 0.161 177.058 176.870 0.045 0.000 1.107 14 L CA -0.133 54.776 54.840 0.115 0.000 0.806 14 L CB 0.599 42.734 42.059 0.127 0.000 1.146 14 L HN 0.373 8.637 8.230 0.057 0.000 0.447 15 G N 0.596 109.421 108.800 0.041 0.000 2.491 15 G HA2 0.052 4.012 3.960 0.000 0.000 0.242 15 G HA3 0.052 4.012 3.960 0.000 0.000 0.242 15 G C 1.002 175.908 174.900 0.010 0.000 1.266 15 G CA -1.023 44.086 45.100 0.016 0.000 0.844 15 G HN 0.155 8.479 8.290 0.057 0.000 0.571 16 S N 3.232 118.930 115.700 -0.004 0.000 2.512 16 S HA -0.395 4.075 4.470 0.000 0.000 0.253 16 S C 0.748 175.349 174.600 0.001 0.000 0.984 16 S CA 2.792 60.989 58.200 -0.006 0.000 0.962 16 S CB -0.438 62.754 63.200 -0.013 0.000 0.747 16 S HN 0.500 8.804 8.310 -0.010 0.000 0.525 17 L N -2.067 119.160 121.223 0.007 0.000 2.585 17 L HA 0.224 4.564 4.340 0.000 0.000 0.226 17 L C -0.582 176.296 176.870 0.013 0.000 1.113 17 L CA 0.255 55.100 54.840 0.008 0.000 0.876 17 L CB 0.315 42.379 42.059 0.008 0.000 1.072 17 L HN -0.160 7.998 8.230 0.009 0.078 0.468 18 Q N -0.935 118.877 119.800 0.019 0.000 2.341 18 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 18 Q C -0.996 175.022 176.000 0.030 0.000 1.013 18 Q CA -0.714 55.104 55.803 0.025 0.000 0.798 18 Q CB 1.203 29.959 28.738 0.030 0.000 1.253 18 Q HN -0.088 8.194 8.270 0.020 0.000 0.457 19 A N 5.499 128.334 122.820 0.026 0.000 2.483 19 A HA 0.296 4.616 4.320 0.000 0.000 0.286 19 A C -0.610 176.992 177.584 0.031 0.000 1.207 19 A CA 0.077 52.131 52.037 0.028 0.000 0.764 19 A CB 1.249 20.260 19.000 0.019 0.000 1.341 19 A HN 0.262 8.425 8.150 0.022 0.000 0.428 20 E N -2.556 117.663 120.200 0.031 0.000 3.439 20 E HA -0.196 4.154 4.350 0.000 0.000 0.211 20 E C -0.666 175.959 176.600 0.042 0.000 1.055 20 E CA 0.389 56.808 56.400 0.032 0.000 2.179 20 E CB -1.464 28.253 29.700 0.029 0.000 1.704 20 E HN 0.416 8.794 8.360 0.030 0.000 0.501 21 D N 2.327 122.756 120.400 0.049 0.000 2.692 21 D HA -0.342 4.298 4.640 0.000 0.000 0.233 21 D C 0.332 176.666 176.300 0.056 0.000 1.172 21 D CA 0.301 54.338 54.000 0.062 0.000 0.636 21 D CB -1.655 39.195 40.800 0.084 0.000 1.028 21 D HN 0.574 8.971 8.370 0.045 0.000 0.419 22 D N -1.339 119.088 120.400 0.044 0.000 2.633 22 D HA -0.318 4.322 4.640 0.000 0.000 0.206 22 D C 0.954 177.278 176.300 0.039 0.000 1.055 22 D CA 1.241 55.263 54.000 0.037 0.000 0.903 22 D CB 0.156 40.974 40.800 0.030 0.000 1.115 22 D HN 0.367 8.760 8.370 0.042 0.002 0.479 23 A N -2.204 120.641 122.820 0.041 0.000 2.585 23 A HA 0.096 4.416 4.320 0.000 0.000 0.266 23 A C -1.146 176.469 177.584 0.051 0.000 1.178 23 A CA 0.189 52.250 52.037 0.040 0.000 0.966 23 A CB 1.095 20.112 19.000 0.029 0.000 1.170 23 A HN 0.061 8.235 8.150 0.041 0.000 0.558 24 S N -1.116 114.622 115.700 0.063 0.000 2.437 24 S HA 0.106 4.576 4.470 0.000 0.000 0.305 24 S C -0.474 174.194 174.600 0.113 0.000 1.109 24 S CA -0.642 57.608 58.200 0.083 0.000 1.099 24 S CB 1.137 64.388 63.200 0.084 0.000 1.004 24 S HN -0.628 7.661 8.310 0.060 0.057 0.475 25 Q N 4.630 124.516 119.800 0.144 0.000 2.241 25 Q HA 0.359 4.699 4.340 0.000 0.000 0.254 25 Q C -1.732 174.402 176.000 0.224 0.000 0.917 25 Q CA -2.390 53.518 55.803 0.175 0.000 0.919 25 Q CB 0.536 29.394 28.738 0.200 0.000 1.237 25 Q HN 0.261 8.612 8.270 0.135 0.000 0.434 26 P HA 0.240 4.660 4.420 0.000 0.000 0.269 26 P C -2.030 175.484 177.300 0.356 0.000 1.209 26 P CA -0.110 63.047 63.100 0.094 0.000 0.776 26 P CB 0.350 31.942 31.700 -0.179 0.000 0.876 27 F N -3.210 116.796 119.950 0.093 0.000 2.631 27 F HA 0.724 5.251 4.527 0.000 0.000 0.328 27 F C -1.462 174.235 175.800 -0.172 0.000 1.067 27 F CA -3.230 54.764 58.000 -0.011 0.000 0.969 27 F CB 2.292 41.276 39.000 -0.027 0.000 1.332 27 F HN -0.147 8.045 8.300 -0.179 0.000 0.490 28 C N 0.288 119.380 119.300 -0.347 0.000 2.341 28 C HA 0.694 5.154 4.460 0.000 0.000 0.338 28 C C -0.531 174.321 174.990 -0.230 0.000 1.257 28 C CA -0.480 58.277 59.018 -0.434 0.000 1.883 28 C CB 0.313 27.652 27.740 -0.669 0.000 2.334 28 C HN 0.654 8.646 8.230 -0.396 0.000 0.524 29 A N 6.075 128.715 122.820 -0.301 0.000 2.303 29 A HA 0.599 4.919 4.320 0.000 0.000 0.320 29 A C -2.374 174.995 177.584 -0.359 0.000 1.192 29 A CA -1.386 50.437 52.037 -0.357 0.000 0.821 29 A CB 2.424 21.284 19.000 -0.234 0.000 1.188 29 A HN 1.066 9.010 8.150 -0.343 0.000 0.492 30 V N 4.183 123.846 119.914 -0.419 0.000 2.448 30 V HA 0.483 4.603 4.120 0.000 0.000 0.295 30 V C -1.384 174.558 176.094 -0.254 0.000 1.025 30 V CA -0.905 61.219 62.300 -0.293 0.000 0.859 30 V CB 1.925 33.532 31.823 -0.362 0.000 0.988 30 V HN 1.031 8.772 8.190 -0.576 0.104 0.431 31 K N 7.529 127.846 120.400 -0.138 0.000 2.394 31 K HA 0.553 4.873 4.320 0.000 0.000 0.260 31 K C -1.488 175.100 176.600 -0.021 0.000 0.967 31 K CA -1.541 54.691 56.287 -0.092 0.000 0.855 31 K CB 2.263 34.718 32.500 -0.074 0.000 1.101 31 K HN 0.801 8.993 8.250 -0.097 0.000 0.433 32 M N 3.946 123.544 119.600 -0.004 0.000 2.180 32 M HA 0.316 4.796 4.480 0.000 0.000 0.358 32 M C -0.603 175.726 176.300 0.048 0.000 1.233 32 M CA -1.217 54.114 55.300 0.052 0.000 1.114 32 M CB 0.199 32.846 32.600 0.078 0.000 1.594 32 M HN 0.669 8.939 8.290 -0.033 0.000 0.467 33 K N 2.420 122.858 120.400 0.064 0.000 2.378 33 K HA 0.580 4.900 4.320 0.000 0.000 0.252 33 K C -1.045 175.598 176.600 0.072 0.000 0.931 33 K CA -1.138 55.181 56.287 0.053 0.000 0.794 33 K CB 2.732 35.256 32.500 0.040 0.000 1.181 33 K HN 0.771 9.069 8.250 0.079 0.000 0.425 34 E N 1.759 121.995 120.200 0.059 0.000 2.227 34 E HA 0.417 4.767 4.350 0.000 0.000 0.268 34 E C -1.441 175.183 176.600 0.040 0.000 0.990 34 E CA -2.420 54.017 56.400 0.061 0.000 0.856 34 E CB 2.260 31.982 29.700 0.037 0.000 1.159 34 E HN 0.492 8.879 8.360 0.044 0.000 0.401 35 A N 1.161 124.005 122.820 0.039 0.000 2.301 35 A HA 0.475 4.795 4.320 0.000 0.000 0.298 35 A C -0.429 177.161 177.584 0.011 0.000 1.185 35 A CA -0.628 51.426 52.037 0.027 0.000 0.830 35 A CB 0.521 19.542 19.000 0.034 0.000 1.112 35 A HN 0.283 8.464 8.150 0.053 0.000 0.508 36 L N 1.284 122.511 121.223 0.008 0.000 2.479 36 L HA 0.149 4.489 4.340 0.000 0.000 0.249 36 L C 0.905 177.775 176.870 -0.000 0.000 1.178 36 L CA -0.548 54.292 54.840 -0.000 0.000 0.811 36 L CB 1.426 43.485 42.059 0.000 0.000 1.187 36 L HN 0.471 8.708 8.230 0.011 0.000 0.480 37 T N -4.088 110.464 114.554 -0.004 0.000 2.726 37 T HA -0.059 4.291 4.350 0.000 0.000 0.294 37 T C 1.345 176.045 174.700 0.001 0.000 1.013 37 T CA -0.500 61.598 62.100 -0.003 0.000 0.996 37 T CB 0.808 69.672 68.868 -0.006 0.000 1.016 37 T HN -0.210 8.026 8.240 -0.007 0.000 0.529 38 T N 1.557 116.112 114.554 0.002 0.000 2.737 38 T HA -0.279 4.071 4.350 0.000 0.000 0.269 38 T C 2.083 176.785 174.700 0.002 0.000 1.040 38 T CA 3.861 65.962 62.100 0.003 0.000 1.142 38 T CB -0.777 68.093 68.868 0.003 0.000 0.861 38 T HN 0.356 8.597 8.240 0.001 0.000 0.456 39 D N 0.727 121.127 120.400 0.000 0.000 2.264 39 D HA -0.147 4.493 4.640 0.000 0.000 0.208 39 D C 0.698 176.998 176.300 0.001 0.000 0.966 39 D CA 1.897 55.898 54.000 0.000 0.000 0.864 39 D CB -1.064 39.735 40.800 -0.001 0.000 0.933 39 D HN 0.505 8.854 8.370 -0.000 0.020 0.499 40 R N -2.076 118.424 120.500 0.001 0.000 2.552 40 R HA 0.266 4.606 4.340 0.000 0.000 0.314 40 R C -0.040 176.261 176.300 0.003 0.000 1.041 40 R CA -1.198 54.903 56.100 0.001 0.000 1.076 40 R CB -0.717 29.583 30.300 0.000 0.000 1.290 40 R HN -0.466 7.658 8.270 0.000 0.146 0.563 41 G N -0.961 107.841 108.800 0.004 0.000 2.179 41 G HA2 -0.425 3.535 3.960 0.000 0.000 0.257 41 G HA3 -0.425 3.535 3.960 0.000 0.000 0.257 41 G C -0.135 174.769 174.900 0.007 0.000 1.010 41 G CA 0.656 45.759 45.100 0.005 0.000 0.736 41 G HN -0.289 7.808 8.290 0.003 0.195 0.513 42 K N -4.798 115.606 120.400 0.007 0.000 3.077 42 K HA -0.553 3.767 4.320 0.000 0.000 0.264 42 K C -0.783 175.825 176.600 0.012 0.000 1.008 42 K CA 0.849 57.142 56.287 0.010 0.000 0.740 42 K CB -1.991 30.517 32.500 0.013 0.000 1.273 42 K HN -0.167 8.042 8.250 0.006 0.044 0.477 43 T N 0.122 114.682 114.554 0.010 0.000 2.899 43 T HA 0.029 4.379 4.350 0.000 0.000 0.295 43 T C -0.458 174.250 174.700 0.014 0.000 1.033 43 T CA 0.636 62.743 62.100 0.011 0.000 1.084 43 T CB 1.118 69.991 68.868 0.008 0.000 0.979 43 T HN -0.669 7.551 8.240 0.008 0.025 0.532 44 L N 1.445 122.677 121.223 0.016 0.000 2.375 44 L HA 0.706 5.046 4.340 0.000 0.000 0.271 44 L C -0.469 176.410 176.870 0.015 0.000 1.107 44 L CA -0.116 54.735 54.840 0.020 0.000 0.806 44 L CB 1.002 43.075 42.059 0.024 0.000 1.146 44 L HN 0.067 8.306 8.230 0.015 0.000 0.447 45 V N 2.404 122.328 119.914 0.017 0.000 2.733 45 V HA 0.247 4.367 4.120 0.000 0.000 0.306 45 V C -1.816 174.287 176.094 0.014 0.000 1.084 45 V CA -0.633 61.674 62.300 0.012 0.000 0.905 45 V CB 3.936 35.763 31.823 0.007 0.000 1.010 45 V HN 0.549 8.751 8.190 0.021 0.000 0.424 46 Q N 6.428 126.234 119.800 0.010 0.000 2.307 46 Q HA 0.066 4.406 4.340 0.000 0.000 0.259 46 Q C -0.827 175.177 176.000 0.007 0.000 0.998 46 Q CA 0.456 56.264 55.803 0.009 0.000 0.923 46 Q CB 0.216 28.954 28.738 -0.001 0.000 1.196 46 Q HN 0.456 8.730 8.270 0.007 0.000 0.416 47 K N 5.333 125.741 120.400 0.013 0.000 2.306 47 K HA 0.045 4.365 4.320 0.000 0.000 0.200 47 K C 0.062 176.668 176.600 0.009 0.000 1.083 47 K CA 0.610 56.903 56.287 0.009 0.000 0.959 47 K CB 0.964 33.470 32.500 0.009 0.000 0.994 47 K HN 0.515 8.778 8.250 0.021 0.000 0.492 48 K N 1.136 121.545 120.400 0.015 0.000 2.237 48 K HA 0.266 4.586 4.320 0.000 0.000 0.270 48 K C -1.914 174.680 176.600 -0.010 0.000 1.015 48 K CA -1.815 54.477 56.287 0.009 0.000 0.949 48 K CB -0.491 32.022 32.500 0.021 0.000 0.976 48 K HN -0.167 8.097 8.250 0.024 0.000 0.472 49 P HA 0.025 4.445 4.420 0.000 0.000 0.269 49 P C -0.284 176.976 177.300 -0.066 0.000 1.209 49 P CA -0.099 62.989 63.100 -0.020 0.000 0.776 49 P CB 0.558 32.257 31.700 -0.001 0.000 0.876 50 T N 1.617 116.115 114.554 -0.093 0.000 2.940 50 T HA 0.050 4.400 4.350 0.000 0.000 0.309 50 T C -0.111 174.370 174.700 -0.366 0.000 1.056 50 T CA 1.161 63.112 62.100 -0.249 0.000 1.137 50 T CB 0.278 68.971 68.868 -0.291 0.000 0.976 50 T HN 0.117 8.331 8.240 -0.044 0.000 0.547 51 M N 4.900 124.205 119.600 -0.491 0.000 2.472 51 M HA 0.347 4.827 4.480 0.000 0.000 0.331 51 M C -1.090 174.818 176.300 -0.652 0.000 1.170 51 M CA -0.482 54.553 55.300 -0.441 0.000 1.009 51 M CB 3.594 35.951 32.600 -0.406 0.000 1.672 51 M HN 0.614 8.625 8.290 -0.464 0.000 0.453 52 Y N 1.155 121.385 120.300 -0.117 0.000 2.748 52 Y HA 0.281 4.831 4.550 0.000 0.000 0.359 52 Y C -2.248 173.589 175.900 -0.105 0.000 1.030 52 Y CA -3.597 54.459 58.100 -0.073 0.000 1.169 52 Y CB -0.709 37.754 38.460 0.004 0.000 1.127 52 Y HN 0.285 8.583 8.280 0.029 0.000 0.644 53 P HA 0.013 4.433 4.420 0.000 0.000 0.279 53 P C -0.714 176.541 177.300 -0.075 0.000 1.239 53 P CA -0.553 62.522 63.100 -0.040 0.000 0.789 53 P CB 0.635 32.325 31.700 -0.016 0.000 0.933 54 E N 1.225 121.417 120.200 -0.013 0.000 2.404 54 E HA -0.165 4.185 4.350 0.000 0.000 0.261 54 E C 0.767 177.380 176.600 0.020 0.000 1.074 54 E CA -0.401 55.997 56.400 -0.002 0.000 0.917 54 E CB 0.981 30.731 29.700 0.084 0.000 0.965 54 E HN 0.121 8.497 8.360 0.026 0.000 0.433 55 W N 1.640 123.042 121.300 0.170 0.000 2.223 55 W HA -0.303 4.357 4.660 0.000 0.000 0.334 55 W C -0.077 176.527 176.519 0.141 0.000 1.334 55 W CA 1.359 58.816 57.345 0.186 0.000 1.246 55 W CB 0.253 29.827 29.460 0.190 0.000 1.184 55 W HN 0.041 8.333 8.180 0.186 0.000 0.563 56 K N -1.730 118.894 120.400 0.373 0.000 3.610 56 K HA -0.577 3.743 4.320 0.000 0.000 0.283 56 K C -0.275 176.405 176.600 0.132 0.000 1.210 56 K CA 1.211 57.623 56.287 0.208 0.000 1.026 56 K CB -1.339 31.269 32.500 0.179 0.000 1.295 56 K HN 0.671 9.101 8.250 0.457 0.095 0.468 57 S N -0.192 115.594 115.700 0.144 0.000 2.592 57 S HA 0.045 4.515 4.470 0.000 0.000 0.271 57 S C -1.097 173.567 174.600 0.107 0.000 1.326 57 S CA -0.211 58.054 58.200 0.109 0.000 1.024 57 S CB 1.363 64.628 63.200 0.108 0.000 0.921 57 S HN -0.406 7.798 8.310 0.178 0.213 0.527 58 T N 3.785 118.386 114.554 0.079 0.000 2.929 58 T HA 0.526 4.876 4.350 0.000 0.000 0.284 58 T C -0.504 174.277 174.700 0.134 0.000 1.014 58 T CA -0.934 61.185 62.100 0.032 0.000 1.051 58 T CB 1.308 70.168 68.868 -0.012 0.000 1.028 58 T HN 0.018 8.300 8.240 0.070 0.000 0.485 59 F N 2.342 122.264 119.950 -0.047 0.000 2.631 59 F HA 0.510 5.037 4.527 0.000 0.000 0.308 59 F C -2.882 172.900 175.800 -0.030 0.000 1.097 59 F CA -2.137 55.840 58.000 -0.039 0.000 0.952 59 F CB 2.399 41.381 39.000 -0.030 0.000 1.307 59 F HN 0.409 8.484 8.300 -0.374 0.000 0.450 60 D N 1.425 121.870 120.400 0.075 0.000 2.198 60 D HA 0.660 5.300 4.640 0.000 0.000 0.247 60 D C -1.232 175.110 176.300 0.070 0.000 1.010 60 D CA -0.608 53.368 54.000 -0.040 0.000 0.880 60 D CB 2.191 42.832 40.800 -0.265 0.000 1.209 60 D HN 0.038 8.502 8.370 0.157 0.000 0.451 61 A N 0.974 123.822 122.820 0.046 0.000 2.442 61 A HA 0.390 4.710 4.320 0.000 0.000 0.284 61 A C -1.412 176.186 177.584 0.024 0.000 1.058 61 A CA -0.634 51.460 52.037 0.095 0.000 0.738 61 A CB 2.860 21.948 19.000 0.146 0.000 1.242 61 A HN 0.468 8.655 8.150 0.061 0.000 0.421 62 H N 3.459 122.480 119.070 -0.081 0.000 2.815 62 H HA 0.059 4.615 4.556 0.000 0.000 0.350 62 H C -0.470 174.619 175.328 -0.398 0.000 1.080 62 H CA 1.208 57.096 56.048 -0.268 0.000 1.433 62 H CB 0.844 30.265 29.762 -0.567 0.000 1.432 62 H HN 0.447 8.831 8.280 0.174 0.000 0.592 63 I N 4.838 125.269 120.570 -0.232 0.000 2.312 63 I HA -0.049 4.121 4.170 0.000 0.000 0.291 63 I C -1.193 174.827 176.117 -0.161 0.000 1.031 63 I CA 0.673 61.901 61.300 -0.120 0.000 1.293 63 I CB 0.058 38.073 38.000 0.025 0.000 1.403 63 I HN 0.114 8.223 8.210 -0.169 0.000 0.484 64 Y N 6.690 127.067 120.300 0.129 0.000 2.536 64 Y HA 0.144 4.694 4.550 0.000 0.000 0.347 64 Y C -0.930 175.015 175.900 0.075 0.000 1.000 64 Y CA -2.588 55.571 58.100 0.098 0.000 1.051 64 Y CB 2.808 41.320 38.460 0.087 0.000 1.259 64 Y HN 0.121 8.455 8.280 0.091 0.000 0.468 65 E N 1.090 121.430 120.200 0.234 0.000 2.384 65 E HA -0.182 4.168 4.350 0.000 0.000 0.266 65 E C 0.703 177.376 176.600 0.121 0.000 1.012 65 E CA 0.669 57.151 56.400 0.136 0.000 0.901 65 E CB 0.118 29.876 29.700 0.097 0.000 0.967 65 E HN 0.362 8.872 8.360 0.250 0.000 0.435 66 G N 6.365 115.222 108.800 0.094 0.000 2.234 66 G HA2 -0.451 3.509 3.960 0.000 0.000 0.260 66 G HA3 -0.451 3.509 3.960 0.000 0.000 0.260 66 G C -0.437 174.518 174.900 0.093 0.000 0.987 66 G CA 0.016 45.163 45.100 0.079 0.000 0.625 66 G HN 0.642 8.983 8.290 0.086 0.000 0.532 67 R N 1.892 122.470 120.500 0.131 0.000 2.537 67 R HA 0.055 4.395 4.340 0.000 0.000 0.280 67 R C -1.025 175.341 176.300 0.111 0.000 1.058 67 R CA 0.924 57.110 56.100 0.143 0.000 1.057 67 R CB 0.887 31.311 30.300 0.205 0.000 0.973 67 R HN -0.706 7.576 8.270 0.153 0.080 0.438 68 V N 0.741 120.716 119.914 0.101 0.000 3.040 68 V HA 0.980 5.100 4.120 0.000 0.000 0.312 68 V C -2.094 174.059 176.094 0.100 0.000 1.115 68 V CA -2.985 59.370 62.300 0.091 0.000 0.998 68 V CB 3.747 35.613 31.823 0.071 0.000 1.042 68 V HN 0.517 8.768 8.190 0.101 0.000 0.433 69 I N 1.008 121.644 120.570 0.110 0.000 2.406 69 I HA 0.533 4.703 4.170 0.000 0.000 0.290 69 I C -2.123 174.053 176.117 0.098 0.000 0.999 69 I CA -0.824 60.550 61.300 0.124 0.000 1.124 69 I CB 2.753 40.868 38.000 0.191 0.000 1.289 69 I HN 0.717 8.993 8.210 0.110 0.000 0.441 70 Q N 7.626 127.461 119.800 0.058 0.000 2.325 70 Q HA 0.685 5.025 4.340 0.000 0.000 0.262 70 Q C -1.576 174.421 176.000 -0.006 0.000 0.968 70 Q CA -1.619 54.199 55.803 0.026 0.000 0.877 70 Q CB 2.548 31.287 28.738 0.002 0.000 1.253 70 Q HN 0.776 9.073 8.270 0.045 0.000 0.448 71 I N 7.842 128.404 120.570 -0.012 0.000 2.339 71 I HA 0.497 4.667 4.170 0.000 0.000 0.290 71 I C -1.691 174.347 176.117 -0.132 0.000 0.994 71 I CA -0.569 60.672 61.300 -0.099 0.000 1.191 71 I CB 1.241 39.175 38.000 -0.110 0.000 1.343 71 I HN 0.848 9.068 8.210 0.017 0.000 0.458 72 V N 7.435 127.236 119.914 -0.188 0.000 2.444 72 V HA 0.565 4.685 4.120 0.000 0.000 0.294 72 V C -1.586 174.363 176.094 -0.242 0.000 1.022 72 V CA -1.766 60.429 62.300 -0.173 0.000 0.850 72 V CB 1.643 33.378 31.823 -0.148 0.000 0.992 72 V HN 0.959 9.012 8.190 -0.228 0.000 0.426 73 L N 8.486 129.588 121.223 -0.201 0.000 2.278 73 L HA 0.671 5.011 4.340 0.000 0.000 0.287 73 L C -1.660 175.042 176.870 -0.280 0.000 1.072 73 L CA -0.715 53.989 54.840 -0.226 0.000 0.819 73 L CB 1.394 43.386 42.059 -0.112 0.000 1.176 73 L HN 0.462 8.607 8.230 -0.142 0.000 0.435 74 M N 5.256 124.554 119.600 -0.503 0.000 2.318 74 M HA 0.465 4.945 4.480 0.000 0.000 0.347 74 M C -0.068 175.990 176.300 -0.404 0.000 1.175 74 M CA -1.161 53.779 55.300 -0.601 0.000 1.075 74 M CB 0.191 32.035 32.600 -1.259 0.000 1.614 74 M HN 0.941 8.863 8.290 -0.613 0.000 0.456 75 R N 2.358 122.755 120.500 -0.172 0.000 2.105 75 R HA -0.009 4.331 4.340 0.000 0.000 0.214 75 R C -1.212 175.155 176.300 0.112 0.000 1.091 75 R CA 1.619 57.708 56.100 -0.017 0.000 1.007 75 R CB 1.983 32.280 30.300 -0.005 0.000 0.912 75 R HN 0.455 8.633 8.270 -0.153 0.000 0.450 76 A N -4.700 118.201 122.820 0.135 0.000 2.564 76 A HA 0.202 4.522 4.320 0.000 0.000 0.291 76 A C -2.649 175.085 177.584 0.251 0.000 1.102 76 A CA -0.945 51.242 52.037 0.249 0.000 0.660 76 A CB 1.804 20.879 19.000 0.125 0.000 1.283 76 A HN -0.822 7.348 8.150 0.033 0.000 0.430 77 A N -0.728 122.220 122.820 0.214 0.000 2.572 77 A HA -0.119 4.201 4.320 0.000 0.000 0.256 77 A C -0.616 177.032 177.584 0.107 0.000 1.041 77 A CA 1.893 54.023 52.037 0.156 0.000 0.790 77 A CB -1.024 18.006 19.000 0.049 0.000 0.947 77 A HN 0.379 8.621 8.150 0.154 0.000 0.518 78 E N -0.453 119.816 120.200 0.114 0.000 2.660 78 E HA -0.320 4.030 4.350 0.000 0.000 0.260 78 E C -1.401 175.220 176.600 0.035 0.000 1.122 78 E CA 1.243 57.683 56.400 0.068 0.000 0.755 78 E CB -1.527 28.204 29.700 0.052 0.000 1.345 78 E HN 0.431 8.895 8.360 0.172 0.000 0.421 79 D N -0.291 120.125 120.400 0.026 0.000 2.438 79 D HA 0.467 5.107 4.640 0.000 0.000 0.257 79 D C -2.738 173.537 176.300 -0.041 0.000 1.148 79 D CA -2.729 51.272 54.000 0.002 0.000 0.902 79 D CB 1.275 42.087 40.800 0.019 0.000 1.062 79 D HN -0.248 8.110 8.370 0.043 0.037 0.518 80 P HA 0.210 4.630 4.420 0.000 0.000 0.271 80 P C -1.709 175.556 177.300 -0.058 0.000 1.216 80 P CA 0.001 63.057 63.100 -0.074 0.000 0.776 80 P CB 1.073 32.742 31.700 -0.053 0.000 0.881 81 M N 3.335 122.891 119.600 -0.073 0.000 2.718 81 M HA 0.048 4.528 4.480 0.000 0.000 0.259 81 M C -0.990 175.292 176.300 -0.030 0.000 1.240 81 M CA 0.956 56.229 55.300 -0.045 0.000 1.210 81 M CB 2.434 35.004 32.600 -0.049 0.000 1.281 81 M HN 0.613 8.839 8.290 -0.106 0.000 0.515 82 S N -4.901 110.774 115.700 -0.041 0.000 2.643 82 S HA 0.484 4.954 4.470 0.000 0.000 0.270 82 S C -2.481 172.096 174.600 -0.037 0.000 1.166 82 S CA -0.726 57.460 58.200 -0.023 0.000 0.815 82 S CB 2.873 66.074 63.200 0.001 0.000 1.139 82 S HN -0.674 7.595 8.310 -0.067 0.000 0.472 83 E N -3.607 116.582 120.200 -0.019 0.000 2.429 83 E HA 0.774 5.124 4.350 0.000 0.000 0.280 83 E C -2.924 173.679 176.600 0.005 0.000 1.068 83 E CA -0.661 55.724 56.400 -0.024 0.000 0.837 83 E CB 4.018 33.700 29.700 -0.031 0.000 1.357 83 E HN 0.370 8.618 8.360 -0.004 0.110 0.455 84 V N -1.751 118.169 119.914 0.011 0.000 3.077 84 V HA 0.418 4.538 4.120 0.000 0.000 0.299 84 V C -2.667 173.455 176.094 0.047 0.000 1.276 84 V CA -0.831 61.494 62.300 0.041 0.000 0.993 84 V CB 4.106 35.973 31.823 0.072 0.000 1.076 84 V HN 0.468 8.654 8.190 -0.007 0.000 0.434 85 T N 8.210 122.797 114.554 0.054 0.000 2.807 85 T HA 0.697 5.047 4.350 0.000 0.000 0.279 85 T C -1.342 173.404 174.700 0.076 0.000 0.993 85 T CA -0.934 61.202 62.100 0.059 0.000 0.970 85 T CB 1.131 70.025 68.868 0.043 0.000 0.950 85 T HN -0.139 8.132 8.240 0.052 0.000 0.441 86 V N 5.695 125.666 119.914 0.094 0.000 2.876 86 V HA 0.356 4.476 4.120 0.000 0.000 0.312 86 V C -0.927 175.221 176.094 0.091 0.000 1.085 86 V CA -1.157 61.204 62.300 0.101 0.000 0.945 86 V CB 4.288 36.201 31.823 0.149 0.000 1.017 86 V HN 0.792 9.042 8.190 0.099 0.000 0.428 87 G N 2.540 111.383 108.800 0.071 0.000 2.372 87 G HA2 0.246 4.206 3.960 0.000 0.000 0.283 87 G HA3 0.246 4.206 3.960 0.000 0.000 0.283 87 G C 0.277 175.218 174.900 0.069 0.000 1.177 87 G CA -0.593 44.545 45.100 0.065 0.000 0.842 87 G HN -0.055 8.271 8.290 0.060 0.000 0.503 88 V N 4.000 123.960 119.914 0.076 0.000 2.407 88 V HA -0.404 3.716 4.120 0.000 0.000 0.248 88 V C 1.720 177.844 176.094 0.050 0.000 1.055 88 V CA 3.814 66.159 62.300 0.074 0.000 1.049 88 V CB -0.299 31.575 31.823 0.085 0.000 0.662 88 V HN 0.004 8.243 8.190 0.082 0.000 0.455 89 S N 0.052 115.778 115.700 0.042 0.000 2.368 89 S HA -0.355 4.115 4.470 0.000 0.000 0.224 89 S C 2.024 176.617 174.600 -0.012 0.000 1.029 89 S CA 3.506 61.717 58.200 0.018 0.000 0.988 89 S CB -0.256 62.958 63.200 0.023 0.000 0.838 89 S HN 0.040 8.381 8.310 0.052 0.000 0.462 90 V N 2.255 122.166 119.914 -0.005 0.000 2.407 90 V HA -0.281 3.839 4.120 0.000 0.000 0.248 90 V C 1.892 177.964 176.094 -0.036 0.000 1.055 90 V CA 3.511 65.794 62.300 -0.027 0.000 1.049 90 V CB -0.922 30.889 31.823 -0.020 0.000 0.662 90 V HN -0.157 8.041 8.190 0.013 0.000 0.455 91 L N -1.404 119.819 121.223 0.000 0.000 2.017 91 L HA -0.437 3.903 4.340 0.000 0.000 0.208 91 L C 1.833 178.686 176.870 -0.029 0.000 1.073 91 L CA 3.424 58.278 54.840 0.023 0.000 0.745 91 L CB -0.787 41.316 42.059 0.073 0.000 0.894 91 L HN -0.582 7.648 8.230 0.020 0.013 0.432 92 A N -1.363 121.427 122.820 -0.051 0.000 1.908 92 A HA -0.386 3.934 4.320 0.000 0.000 0.218 92 A C 2.258 179.669 177.584 -0.287 0.000 1.181 92 A CA 3.440 55.383 52.037 -0.156 0.000 0.627 92 A CB -1.044 17.897 19.000 -0.099 0.000 0.818 92 A HN 0.066 8.134 8.150 -0.018 0.071 0.445 93 E N -2.029 118.059 120.200 -0.186 0.000 2.106 93 E HA -0.289 4.061 4.350 0.000 0.000 0.192 93 E C 2.551 179.054 176.600 -0.163 0.000 0.984 93 E CA 2.681 58.973 56.400 -0.180 0.000 0.806 93 E CB -0.258 29.373 29.700 -0.115 0.000 0.750 93 E HN -0.224 8.062 8.360 -0.124 0.000 0.458 94 R N 0.027 120.451 120.500 -0.128 0.000 2.081 94 R HA -0.227 4.113 4.340 0.000 0.000 0.235 94 R C 1.998 178.237 176.300 -0.102 0.000 1.131 94 R CA 2.893 58.930 56.100 -0.104 0.000 0.960 94 R CB -0.200 30.046 30.300 -0.091 0.000 0.856 94 R HN -0.314 7.787 8.270 -0.112 0.102 0.436 95 C N -2.122 117.103 119.300 -0.125 0.000 2.446 95 C HA -0.182 4.278 4.460 0.000 0.000 0.277 95 C C 2.138 177.016 174.990 -0.186 0.000 1.275 95 C CA 3.044 61.983 59.018 -0.132 0.000 1.727 95 C CB -1.256 26.414 27.740 -0.118 0.000 2.010 95 C HN -0.211 7.942 8.230 -0.128 0.000 0.486 96 K N -0.319 119.898 120.400 -0.306 0.000 2.063 96 K HA -0.401 3.919 4.320 0.000 0.000 0.208 96 K C 2.650 179.156 176.600 -0.156 0.000 1.048 96 K CA 3.316 59.432 56.287 -0.285 0.000 0.928 96 K CB -0.286 32.000 32.500 -0.356 0.000 0.713 96 K HN -0.138 7.888 8.250 -0.374 0.000 0.442 97 K N -3.646 116.674 120.400 -0.133 0.000 2.487 97 K HA -0.114 4.206 4.320 0.000 0.000 0.192 97 K C 0.310 176.868 176.600 -0.069 0.000 1.027 97 K CA 1.476 57.709 56.287 -0.090 0.000 1.054 97 K CB -0.034 32.416 32.500 -0.082 0.000 0.824 97 K HN -0.599 7.549 8.250 -0.153 0.010 0.510 98 N N -1.540 117.116 118.700 -0.073 0.000 2.416 98 N HA 0.175 4.915 4.740 0.000 0.000 0.267 98 N C -1.528 173.949 175.510 -0.055 0.000 1.294 98 N CA -0.834 52.185 53.050 -0.051 0.000 0.891 98 N CB 0.230 38.695 38.487 -0.037 0.000 1.238 98 N HN -0.601 7.513 8.380 -0.094 0.210 0.508 99 N N -1.742 116.922 118.700 -0.061 0.000 2.754 99 N HA -0.400 4.340 4.740 0.000 0.000 0.248 99 N C 0.069 175.534 175.510 -0.074 0.000 1.093 99 N CA 1.382 54.397 53.050 -0.057 0.000 0.699 99 N CB -1.925 36.536 38.487 -0.043 0.000 1.016 99 N HN -0.303 7.969 8.380 -0.065 0.068 0.552 100 G N -5.626 103.122 108.800 -0.087 0.000 2.199 100 G HA2 -0.475 3.485 3.960 0.000 0.000 0.254 100 G HA3 -0.475 3.485 3.960 0.000 0.000 0.254 100 G C -1.637 173.170 174.900 -0.156 0.000 0.982 100 G CA 0.369 45.400 45.100 -0.115 0.000 0.632 100 G HN 0.550 8.786 8.290 -0.090 0.000 0.529 101 K N 0.509 120.842 120.400 -0.112 0.000 2.464 101 K HA 0.717 5.037 4.320 0.000 0.000 0.253 101 K C -2.107 174.465 176.600 -0.045 0.000 0.933 101 K CA -0.840 55.386 56.287 -0.101 0.000 0.801 101 K CB 3.440 35.879 32.500 -0.100 0.000 1.271 101 K HN -0.839 7.297 8.250 -0.089 0.060 0.430 102 A N 2.752 125.559 122.820 -0.021 0.000 2.486 102 A HA 0.345 4.665 4.320 0.000 0.000 0.300 102 A C -2.811 174.786 177.584 0.023 0.000 1.048 102 A CA -0.758 51.324 52.037 0.075 0.000 0.696 102 A CB 3.239 22.355 19.000 0.194 0.000 1.278 102 A HN 0.616 8.732 8.150 -0.057 0.000 0.405 103 E N 2.149 122.387 120.200 0.064 0.000 2.274 103 E HA 0.874 5.224 4.350 0.000 0.000 0.269 103 E C -1.438 175.167 176.600 0.008 0.000 0.891 103 E CA -0.718 55.606 56.400 -0.127 0.000 0.784 103 E CB 2.583 32.216 29.700 -0.110 0.000 1.225 103 E HN 0.228 8.678 8.360 0.149 0.000 0.412 104 F N 1.498 121.389 119.950 -0.097 0.000 2.713 104 F HA 0.433 4.960 4.527 0.000 0.000 0.311 104 F C -2.831 172.927 175.800 -0.070 0.000 1.141 104 F CA -1.450 56.530 58.000 -0.034 0.000 0.939 104 F CB 0.654 39.676 39.000 0.037 0.000 1.325 104 F HN 0.330 8.110 8.300 -0.866 0.000 0.453 105 W N 0.048 121.512 121.300 0.272 0.000 2.315 105 W HA 0.419 5.079 4.660 0.000 0.000 0.316 105 W C -1.325 175.382 176.519 0.313 0.000 1.211 105 W CA -0.153 57.314 57.345 0.204 0.000 1.201 105 W CB 1.042 30.585 29.460 0.138 0.000 1.184 105 W HN 0.040 8.567 8.180 0.578 0.000 0.544 106 L N 5.399 126.920 121.223 0.497 0.000 2.349 106 L HA 0.406 4.746 4.340 0.000 0.000 0.278 106 L C -1.851 175.203 176.870 0.307 0.000 0.996 106 L CA -1.374 53.713 54.840 0.412 0.000 0.825 106 L CB 3.081 45.388 42.059 0.412 0.000 1.243 106 L HN 0.835 9.335 8.230 0.450 0.000 0.412 107 D N 6.217 126.756 120.400 0.231 0.000 2.389 107 D HA 0.310 4.950 4.640 0.000 0.000 0.247 107 D C -0.512 175.867 176.300 0.132 0.000 1.128 107 D CA 0.945 55.044 54.000 0.164 0.000 0.884 107 D CB 0.562 41.431 40.800 0.115 0.000 1.194 107 D HN 0.149 8.651 8.370 0.221 0.000 0.441 108 L N 1.810 123.098 121.223 0.109 0.000 2.330 108 L HA 0.316 4.656 4.340 0.000 0.000 0.271 108 L C -0.475 176.426 176.870 0.053 0.000 1.013 108 L CA -1.393 53.492 54.840 0.075 0.000 0.816 108 L CB 1.829 43.925 42.059 0.061 0.000 1.287 108 L HN 0.539 8.739 8.230 0.113 0.098 0.435 109 Q N 0.580 120.402 119.800 0.037 0.000 2.256 109 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 109 Q C -0.975 175.035 176.000 0.016 0.000 0.936 109 Q CA -2.458 53.361 55.803 0.027 0.000 0.903 109 Q CB 1.169 29.922 28.738 0.024 0.000 1.263 109 Q HN 0.529 8.712 8.270 0.033 0.108 0.440 110 P HA 0.135 4.555 4.420 0.000 0.000 0.251 110 P C -0.803 176.510 177.300 0.023 0.000 1.223 110 P CA 1.467 64.578 63.100 0.018 0.000 0.796 110 P CB 0.336 32.043 31.700 0.012 0.000 1.068 111 Q N -4.288 115.528 119.800 0.027 0.000 2.330 111 Q HA 0.084 4.424 4.340 0.000 0.000 0.254 111 Q C -0.828 175.200 176.000 0.046 0.000 0.777 111 Q CA -0.026 55.796 55.803 0.032 0.000 0.972 111 Q CB 1.901 30.654 28.738 0.025 0.000 1.236 111 Q HN 0.021 8.307 8.270 0.027 0.000 0.508 112 A N -1.303 121.555 122.820 0.063 0.000 2.336 112 A HA 0.429 4.749 4.320 0.000 0.000 0.291 112 A C -1.841 175.822 177.584 0.132 0.000 1.266 112 A CA -1.358 50.736 52.037 0.096 0.000 0.891 112 A CB 2.058 21.131 19.000 0.121 0.000 1.366 112 A HN -0.519 7.664 8.150 0.054 0.000 0.507 113 K N -5.029 115.491 120.400 0.200 0.000 2.523 113 K HA 0.785 5.105 4.320 0.000 0.000 0.257 113 K C -1.788 175.088 176.600 0.460 0.000 0.932 113 K CA -1.167 55.299 56.287 0.298 0.000 0.812 113 K CB 3.833 36.499 32.500 0.276 0.000 1.326 113 K HN 0.246 8.624 8.250 0.214 0.000 0.433 114 V N -3.552 116.629 119.914 0.445 0.000 2.769 114 V HA 0.877 4.997 4.120 0.000 0.000 0.312 114 V C -2.152 174.051 176.094 0.181 0.000 1.061 114 V CA -3.171 59.366 62.300 0.396 0.000 0.931 114 V CB 2.770 34.771 31.823 0.296 0.000 1.010 114 V HN 0.432 8.848 8.190 0.377 0.000 0.433 115 L N 4.291 125.377 121.223 -0.227 0.000 2.260 115 L HA 0.786 5.126 4.340 0.000 0.000 0.289 115 L C -2.121 174.568 176.870 -0.303 0.000 1.057 115 L CA -0.777 53.601 54.840 -0.769 0.000 0.811 115 L CB 1.474 42.738 42.059 -1.325 0.000 1.184 115 L HN 0.386 8.480 8.230 -0.050 0.106 0.429 116 M N 7.933 127.289 119.600 -0.407 0.000 2.404 116 M HA 0.675 5.155 4.480 0.000 0.000 0.338 116 M C -2.035 173.895 176.300 -0.617 0.000 1.150 116 M CA -1.279 53.759 55.300 -0.437 0.000 1.016 116 M CB 3.442 35.790 32.600 -0.421 0.000 1.672 116 M HN 0.752 8.712 8.290 -0.550 0.000 0.448 117 C N 6.057 125.072 119.300 -0.475 0.000 2.369 117 C HA 0.833 5.293 4.460 0.000 0.000 0.322 117 C C -1.359 173.430 174.990 -0.336 0.000 1.258 117 C CA -1.260 57.539 59.018 -0.365 0.000 1.487 117 C CB 0.754 28.342 27.740 -0.254 0.000 2.165 117 C HN 0.482 8.424 8.230 -0.479 0.000 0.483 118 V N 3.947 123.714 119.914 -0.245 0.000 2.680 118 V HA 0.625 4.745 4.120 0.000 0.000 0.309 118 V C -1.754 174.252 176.094 -0.146 0.000 1.052 118 V CA -1.501 60.690 62.300 -0.181 0.000 0.908 118 V CB 2.585 34.358 31.823 -0.083 0.000 1.001 118 V HN 1.146 9.208 8.190 -0.213 0.000 0.431 119 Q N 1.830 121.535 119.800 -0.158 0.000 2.323 119 Q HA 0.660 5.000 4.340 0.000 0.000 0.271 119 Q C -2.077 173.745 176.000 -0.297 0.000 1.048 119 Q CA -1.547 54.101 55.803 -0.259 0.000 0.792 119 Q CB 4.510 33.075 28.738 -0.287 0.000 1.280 119 Q HN 0.270 8.452 8.270 -0.146 0.000 0.441 120 Y N 6.095 126.084 120.300 -0.519 0.000 2.326 120 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 120 Y C -2.213 173.260 175.900 -0.713 0.000 1.023 120 Y CA -0.428 57.388 58.100 -0.474 0.000 1.143 120 Y CB 1.527 39.801 38.460 -0.309 0.000 1.183 120 Y HN 0.306 8.417 8.280 -0.282 0.000 0.485 121 F N 4.207 123.499 119.950 -1.097 0.000 2.650 121 F HA 0.273 4.800 4.527 0.000 0.000 0.320 121 F C -1.765 173.304 175.800 -1.219 0.000 1.091 121 F CA -1.579 55.760 58.000 -1.103 0.000 0.962 121 F CB 4.639 42.898 39.000 -1.237 0.000 1.363 121 F HN 0.217 7.862 8.300 -1.091 0.000 0.482 122 L N -0.354 120.587 121.223 -0.470 0.000 2.408 122 L HA 0.674 5.014 4.340 0.000 0.000 0.268 122 L C -1.630 175.183 176.870 -0.095 0.000 0.986 122 L CA -0.291 54.366 54.840 -0.305 0.000 0.820 122 L CB 2.476 44.416 42.059 -0.197 0.000 1.303 122 L HN -0.104 8.003 8.230 -0.206 0.000 0.411 123 E N 0.000 120.226 120.200 0.043 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.466 56.400 0.109 0.000 0.976 123 E CB 0.000 29.818 29.700 0.197 0.000 0.812 123 E HN 0.000 8.398 8.360 0.063 0.000 0.440