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 2rpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADEKPKEGV KTENNDHINL KVAGQDGSVV QFKIKRHTPL SKLMKAYCER DATA SEQUENCE QGLSMRQIRF RFDGQPINET DTPAQLEMED EDTIDVFQQQ TGG 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 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 1.131 123.951 122.820 0.001 0.000 2.238 2 A HA 0.086 4.403 4.320 -0.004 0.000 0.210 2 A C -0.125 177.456 177.584 -0.005 0.000 1.179 2 A CA 0.120 52.155 52.037 -0.003 0.000 0.827 2 A CB 0.039 19.038 19.000 -0.002 0.000 0.856 2 A HN -0.085 8.065 8.150 0.001 0.000 0.488 3 D N -0.915 119.482 120.400 -0.004 0.000 2.344 3 D HA -0.035 4.601 4.640 -0.007 0.000 0.244 3 D C -0.472 175.823 176.300 -0.007 0.000 1.134 3 D CA -0.618 53.378 54.000 -0.006 0.000 0.930 3 D CB 1.065 41.863 40.800 -0.004 0.000 1.175 3 D HN -0.357 7.964 8.370 -0.002 0.048 0.437 4 E N -0.016 120.178 120.200 -0.009 0.000 2.227 4 E HA 0.022 4.365 4.350 -0.012 0.000 0.282 4 E C -0.319 176.277 176.600 -0.008 0.000 1.015 4 E CA -0.706 55.688 56.400 -0.010 0.000 0.823 4 E CB 0.756 30.448 29.700 -0.013 0.000 1.081 4 E HN 0.148 8.503 8.360 -0.009 0.000 0.396 5 K N 6.445 126.841 120.400 -0.007 0.000 2.227 5 K HA 0.281 4.598 4.320 -0.006 0.000 0.280 5 K C -1.477 175.119 176.600 -0.006 0.000 1.041 5 K CA -1.909 54.374 56.287 -0.005 0.000 0.905 5 K CB 0.180 32.678 32.500 -0.003 0.000 1.068 5 K HN 0.120 8.366 8.250 -0.007 0.000 0.470 6 P HA -0.074 4.424 4.420 -0.007 -0.082 0.269 6 P C -1.705 175.590 177.300 -0.007 0.000 1.211 6 P CA 0.300 63.396 63.100 -0.007 0.000 0.781 6 P CB 0.792 32.488 31.700 -0.007 0.000 0.877 7 K N -5.712 114.684 120.400 -0.006 0.000 2.617 7 K HA -0.015 4.301 4.320 -0.007 0.000 0.184 7 K C -0.809 175.788 176.600 -0.005 0.000 1.295 7 K CA -0.013 56.270 56.287 -0.006 0.000 1.112 7 K CB 0.351 32.848 32.500 -0.004 0.000 1.069 7 K HN -0.079 8.168 8.250 -0.006 0.000 0.570 8 E N 2.187 122.383 120.200 -0.005 0.000 2.415 8 E HA -0.141 4.206 4.350 -0.004 0.000 0.260 8 E C 1.536 178.134 176.600 -0.005 0.000 1.016 8 E CA 1.560 57.957 56.400 -0.005 0.000 0.924 8 E CB -1.161 28.537 29.700 -0.004 0.000 0.961 8 E HN -0.084 8.273 8.360 -0.006 0.000 0.459 9 G N 3.935 112.733 108.800 -0.004 0.000 2.159 9 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.256 9 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.256 9 G C -0.965 173.932 174.900 -0.005 0.000 0.977 9 G CA -0.032 45.066 45.100 -0.004 0.000 0.652 9 G HN 0.497 8.785 8.290 -0.003 0.000 0.531 10 V N 1.980 121.890 119.914 -0.005 0.000 2.347 10 V HA 0.116 4.232 4.120 -0.007 0.000 0.280 10 V C -0.685 175.406 176.094 -0.004 0.000 1.021 10 V CA -0.939 61.358 62.300 -0.006 0.000 0.847 10 V CB -0.074 31.744 31.823 -0.009 0.000 0.990 10 V HN -0.303 7.830 8.190 -0.005 0.054 0.444 11 K N 5.912 126.310 120.400 -0.003 0.000 2.044 11 K HA -0.063 4.256 4.320 -0.000 0.000 0.204 11 K C -0.783 175.819 176.600 0.002 0.000 1.049 11 K CA 1.905 58.191 56.287 -0.001 0.000 0.945 11 K CB 0.715 33.215 32.500 -0.000 0.000 0.724 11 K HN 0.540 8.788 8.250 -0.004 0.000 0.440 12 T N -7.230 107.325 114.554 0.002 0.000 2.933 12 T HA 0.346 4.810 4.350 0.017 -0.104 0.305 12 T C -1.596 173.101 174.700 -0.005 0.000 1.092 12 T CA -1.959 60.146 62.100 0.008 0.000 1.008 12 T CB 3.302 72.178 68.868 0.014 0.000 1.102 12 T HN -0.888 7.351 8.240 -0.002 0.000 0.469 13 E N 2.879 123.075 120.200 -0.007 0.000 2.156 13 E HA 0.261 4.571 4.350 -0.067 0.000 0.279 13 E C -0.563 175.942 176.600 -0.159 0.000 0.965 13 E CA -2.446 53.912 56.400 -0.069 0.000 0.789 13 E CB 2.061 31.722 29.700 -0.065 0.000 1.098 13 E HN 0.522 8.900 8.360 0.030 0.000 0.397 14 N N 6.978 125.576 118.700 -0.169 0.000 2.882 14 N HA -0.337 4.344 4.740 -0.099 0.000 0.310 14 N C -0.989 174.403 175.510 -0.196 0.000 1.127 14 N CA 1.109 54.045 53.050 -0.190 0.000 0.773 14 N CB -0.828 37.543 38.487 -0.194 0.000 1.007 14 N HN 0.680 8.990 8.380 -0.116 0.000 0.594 15 N N 0.972 119.664 118.700 -0.014 0.000 2.862 15 N HA -0.326 4.452 4.740 0.064 0.000 0.246 15 N C -1.415 174.226 175.510 0.218 0.000 1.111 15 N CA 0.669 53.775 53.050 0.094 0.000 0.688 15 N CB -0.123 38.428 38.487 0.107 0.000 1.018 15 N HN 0.160 8.533 8.380 -0.012 0.000 0.556 16 D N -9.277 111.219 120.400 0.160 0.000 3.082 16 D HA -0.374 4.309 4.640 0.071 0.000 0.216 16 D C -0.875 175.512 176.300 0.145 0.000 1.114 16 D CA 1.140 55.206 54.000 0.111 0.000 0.886 16 D CB -2.005 38.822 40.800 0.046 0.000 1.096 16 D HN 0.288 8.710 8.370 0.087 0.000 0.431 17 H N -2.036 117.012 119.070 -0.038 0.000 2.646 17 H HA 0.435 5.152 4.556 -0.049 -0.191 0.325 17 H C -0.063 175.250 175.328 -0.025 0.000 1.075 17 H CA -0.329 55.698 56.048 -0.035 0.000 1.421 17 H CB 0.815 30.562 29.762 -0.026 0.000 1.461 17 H HN 0.001 8.490 8.280 0.348 0.000 0.525 18 I N -3.021 117.599 120.570 0.083 0.000 3.095 18 I HA 0.386 4.581 4.170 0.042 0.000 0.310 18 I C -2.695 173.442 176.117 0.033 0.000 1.196 18 I CA -1.621 59.702 61.300 0.038 0.000 0.985 18 I CB 4.059 42.063 38.000 0.008 0.000 1.250 18 I HN 1.035 9.273 8.210 0.047 0.000 0.446 19 N N 0.747 119.465 118.700 0.029 0.000 2.314 19 N HA 0.830 5.751 4.740 0.062 -0.145 0.304 19 N C -1.135 174.398 175.510 0.038 0.000 1.073 19 N CA -0.774 52.301 53.050 0.042 0.000 0.822 19 N CB 3.551 42.058 38.487 0.034 0.000 1.280 19 N HN 0.163 8.417 8.380 0.019 0.138 0.489 20 L N -3.783 117.490 121.223 0.084 0.000 2.350 20 L HA 0.767 5.340 4.340 0.026 -0.217 0.260 20 L C -2.470 174.487 176.870 0.144 0.000 1.015 20 L CA -1.902 52.984 54.840 0.076 0.000 0.821 20 L CB 4.309 46.388 42.059 0.033 0.000 1.370 20 L HN 0.947 9.266 8.230 0.149 0.000 0.416 21 K N -1.115 119.319 120.400 0.056 0.000 2.328 21 K HA 0.757 5.203 4.320 -0.019 -0.137 0.246 21 K C -1.871 174.709 176.600 -0.033 0.000 0.955 21 K CA -2.000 54.281 56.287 -0.010 0.000 0.817 21 K CB 3.966 36.409 32.500 -0.095 0.000 1.208 21 K HN 0.834 8.982 8.250 0.013 0.109 0.432 22 V N 2.251 122.096 119.914 -0.115 0.000 2.487 22 V HA 0.625 4.763 4.120 -0.326 -0.214 0.298 22 V C -2.163 173.739 176.094 -0.320 0.000 1.028 22 V CA -1.618 60.479 62.300 -0.339 0.000 0.860 22 V CB 3.092 34.531 31.823 -0.640 0.000 0.991 22 V HN 0.557 8.631 8.190 -0.192 0.000 0.427 23 A N 7.107 129.813 122.820 -0.190 0.000 2.343 23 A HA 0.942 5.415 4.320 -0.050 -0.183 0.316 23 A C -0.890 176.696 177.584 0.002 0.000 1.104 23 A CA -2.326 49.669 52.037 -0.070 0.000 0.768 23 A CB 3.547 22.520 19.000 -0.045 0.000 1.213 23 A HN 0.890 8.926 8.150 -0.190 0.000 0.456 24 G N 0.565 109.411 108.800 0.078 0.000 2.621 24 G HA2 0.038 4.067 3.960 0.115 0.000 0.271 24 G HA3 0.038 4.066 3.960 0.112 0.000 0.271 24 G C 0.535 175.454 174.900 0.031 0.000 1.236 24 G CA -0.856 44.298 45.100 0.091 0.000 0.958 24 G HN 0.659 9.007 8.290 0.097 0.000 0.512 25 Q N -0.335 119.460 119.800 -0.008 0.000 2.170 25 Q HA -0.242 4.082 4.340 -0.026 0.000 0.203 25 Q C 0.805 176.786 176.000 -0.032 0.000 0.976 25 Q CA 2.848 58.621 55.803 -0.049 0.000 0.858 25 Q CB -0.043 28.601 28.738 -0.158 0.000 0.907 25 Q HN 0.438 8.700 8.270 -0.013 0.000 0.433 26 D N -5.171 115.217 120.400 -0.020 0.000 2.328 26 D HA -0.035 4.593 4.640 -0.020 0.000 0.221 26 D C 0.467 176.767 176.300 -0.001 0.000 1.072 26 D CA -0.207 53.785 54.000 -0.014 0.000 0.850 26 D CB -0.966 39.824 40.800 -0.016 0.000 0.922 26 D HN -0.544 7.802 8.370 -0.014 0.016 0.516 27 G N -0.004 108.800 108.800 0.006 0.000 2.159 27 G HA2 -0.377 3.586 3.960 0.005 0.000 0.256 27 G HA3 -0.377 3.584 3.960 0.002 0.000 0.256 27 G C -0.812 174.096 174.900 0.012 0.000 0.977 27 G CA 0.193 45.297 45.100 0.006 0.000 0.652 27 G HN -0.396 7.718 8.290 0.007 0.180 0.531 28 S N 1.556 117.275 115.700 0.031 0.000 2.513 28 S HA 0.061 4.548 4.470 0.028 0.000 0.276 28 S C -1.694 172.946 174.600 0.067 0.000 1.254 28 S CA 0.722 58.952 58.200 0.049 0.000 1.053 28 S CB 1.205 64.447 63.200 0.070 0.000 0.958 28 S HN -0.606 7.673 8.310 0.037 0.052 0.491 29 V N 5.621 125.550 119.914 0.026 0.000 2.686 29 V HA 0.820 5.113 4.120 -0.059 -0.208 0.306 29 V C -1.853 174.181 176.094 -0.101 0.000 1.065 29 V CA -1.615 60.658 62.300 -0.045 0.000 0.894 29 V CB 3.239 35.022 31.823 -0.066 0.000 1.004 29 V HN 0.112 8.311 8.190 0.016 0.000 0.424 30 V N 8.068 127.828 119.914 -0.256 0.000 2.656 30 V HA 0.555 4.491 4.120 -0.307 0.000 0.307 30 V C -2.562 173.048 176.094 -0.807 0.000 1.051 30 V CA -2.096 59.939 62.300 -0.441 0.000 0.893 30 V CB 4.583 36.197 31.823 -0.349 0.000 0.999 30 V HN 0.429 8.414 8.190 -0.342 0.000 0.426 31 Q N 6.148 125.533 119.800 -0.691 0.000 2.215 31 Q HA 0.785 4.923 4.340 -0.560 -0.134 0.256 31 Q C -1.330 174.239 176.000 -0.717 0.000 0.972 31 Q CA -1.634 53.800 55.803 -0.615 0.000 0.889 31 Q CB 2.394 30.997 28.738 -0.225 0.000 1.281 31 Q HN 0.055 8.039 8.270 -0.476 0.000 0.456 32 F N -1.649 118.269 119.950 -0.052 0.000 2.631 32 F HA 0.353 4.871 4.527 -0.015 0.000 0.308 32 F C -2.451 173.332 175.800 -0.028 0.000 1.097 32 F CA -1.390 56.591 58.000 -0.031 0.000 0.952 32 F CB 4.189 43.173 39.000 -0.028 0.000 1.307 32 F HN 0.844 9.245 8.300 0.168 0.000 0.450 33 K N 2.331 122.835 120.400 0.173 0.000 2.450 33 K HA 0.607 5.126 4.320 0.085 -0.148 0.257 33 K C -1.582 175.044 176.600 0.044 0.000 0.953 33 K CA -1.028 55.316 56.287 0.096 0.000 0.844 33 K CB 2.120 34.673 32.500 0.087 0.000 1.103 33 K HN 0.143 8.504 8.250 0.184 0.000 0.429 34 I N 4.721 125.282 120.570 -0.015 0.000 2.894 34 I HA 0.351 4.425 4.170 -0.160 0.000 0.302 34 I C -3.061 172.946 176.117 -0.183 0.000 1.188 34 I CA -1.322 59.911 61.300 -0.111 0.000 1.014 34 I CB 4.387 42.335 38.000 -0.088 0.000 1.242 34 I HN 1.019 9.234 8.210 0.009 0.000 0.430 35 K N 3.368 123.588 120.400 -0.300 0.000 2.123 35 K HA 0.566 4.925 4.320 -0.264 -0.197 0.248 35 K C 0.670 177.108 176.600 -0.271 0.000 0.969 35 K CA -1.278 54.798 56.287 -0.351 0.000 0.882 35 K CB 1.316 33.486 32.500 -0.550 0.000 1.080 35 K HN 0.158 8.249 8.250 -0.265 0.000 0.441 36 R N 2.185 122.559 120.500 -0.210 0.000 2.092 36 R HA -0.385 3.904 4.340 -0.085 0.000 0.231 36 R C 0.704 176.970 176.300 -0.057 0.000 1.119 36 R CA 3.756 59.795 56.100 -0.102 0.000 0.970 36 R CB 0.167 30.443 30.300 -0.039 0.000 0.864 36 R HN 0.231 8.382 8.270 -0.198 0.000 0.440 37 H N -7.591 111.457 119.070 -0.037 0.000 2.535 37 H HA 0.006 4.545 4.556 -0.029 0.000 0.273 37 H C -0.424 174.880 175.328 -0.041 0.000 0.983 37 H CA -0.358 55.670 56.048 -0.033 0.000 1.238 37 H CB -0.533 29.214 29.762 -0.025 0.000 1.412 37 H HN 0.030 8.161 8.280 -0.248 0.000 0.562 38 T N 5.884 120.393 114.554 -0.075 0.000 2.902 38 T HA 0.041 4.477 4.350 0.144 0.000 0.301 38 T C -1.468 173.229 174.700 -0.005 0.000 1.012 38 T CA 0.274 62.365 62.100 -0.014 0.000 1.151 38 T CB 0.122 68.901 68.868 -0.148 0.000 0.946 38 T HN -0.669 7.228 8.240 -0.320 0.150 0.542 39 P HA 0.070 4.596 4.420 -0.006 -0.110 0.272 39 P C 1.196 178.472 177.300 -0.040 0.000 1.230 39 P CA -0.678 62.415 63.100 -0.011 0.000 0.788 39 P CB 0.829 32.524 31.700 -0.008 0.000 0.949 40 L N -1.350 119.852 121.223 -0.035 0.000 2.191 40 L HA -0.206 4.096 4.340 -0.062 0.000 0.212 40 L C 1.574 178.409 176.870 -0.059 0.000 1.103 40 L CA 3.165 57.984 54.840 -0.034 0.000 0.769 40 L CB -1.131 40.946 42.059 0.029 0.000 0.908 40 L HN 0.178 8.395 8.230 -0.022 0.000 0.438 41 S N -0.398 115.259 115.700 -0.071 0.000 2.420 41 S HA -0.457 3.941 4.470 -0.121 0.000 0.237 41 S C 1.865 176.423 174.600 -0.070 0.000 1.023 41 S CA 2.883 61.033 58.200 -0.084 0.000 0.991 41 S CB -0.529 62.632 63.200 -0.065 0.000 0.792 41 S HN -0.416 7.833 8.310 -0.056 0.027 0.488 42 K N 1.760 122.118 120.400 -0.071 0.000 2.062 42 K HA -0.196 4.103 4.320 -0.034 0.000 0.205 42 K C 1.931 178.474 176.600 -0.094 0.000 1.051 42 K CA 2.337 58.587 56.287 -0.061 0.000 0.941 42 K CB -0.272 32.195 32.500 -0.056 0.000 0.719 42 K HN -0.498 7.657 8.250 -0.076 0.050 0.440 43 L N -4.031 117.056 121.223 -0.227 0.000 2.093 43 L HA -0.140 3.956 4.340 -0.407 0.000 0.208 43 L C 1.850 178.494 176.870 -0.377 0.000 1.085 43 L CA 3.096 57.594 54.840 -0.570 0.000 0.755 43 L CB -0.660 40.705 42.059 -1.157 0.000 0.904 43 L HN -0.818 7.286 8.230 -0.209 0.000 0.435 44 M N 0.206 119.758 119.600 -0.079 0.000 2.117 44 M HA -0.489 4.272 4.480 0.468 0.000 0.262 44 M C 1.854 178.249 176.300 0.158 0.000 1.065 44 M CA 4.146 59.530 55.300 0.139 0.000 1.114 44 M CB -0.246 32.265 32.600 -0.148 0.000 1.361 44 M HN -0.184 8.046 8.290 -0.101 0.000 0.408 45 K N -0.938 119.500 120.400 0.062 0.000 2.097 45 K HA -0.286 4.072 4.320 0.064 0.000 0.205 45 K C 1.872 178.552 176.600 0.132 0.000 1.050 45 K CA 3.248 59.579 56.287 0.072 0.000 0.938 45 K CB -0.063 32.453 32.500 0.027 0.000 0.718 45 K HN -0.175 8.079 8.250 0.006 0.000 0.442 46 A N -0.085 122.836 122.820 0.169 0.000 1.933 46 A HA -0.192 4.429 4.320 0.188 -0.188 0.218 46 A C 1.844 179.675 177.584 0.412 0.000 1.175 46 A CA 2.697 54.890 52.037 0.261 0.000 0.628 46 A CB -0.812 18.368 19.000 0.301 0.000 0.814 46 A HN -0.328 7.887 8.150 0.109 0.000 0.444 47 Y N -0.536 119.999 120.300 0.392 0.000 2.165 47 Y HA -0.363 4.430 4.550 0.404 0.000 0.286 47 Y C 1.686 177.710 175.900 0.207 0.000 1.155 47 Y CA 1.835 60.173 58.100 0.397 0.000 1.164 47 Y CB -0.610 38.146 38.460 0.494 0.000 0.978 47 Y HN 0.111 8.667 8.280 0.589 0.078 0.513 48 C N -1.666 117.738 119.300 0.174 0.000 2.429 48 C HA -0.493 3.909 4.460 -0.097 0.000 0.277 48 C C 2.100 177.111 174.990 0.036 0.000 1.262 48 C CA 5.012 64.040 59.018 0.017 0.000 1.733 48 C CB -0.310 27.442 27.740 0.021 0.000 2.010 48 C HN -0.356 8.028 8.230 0.255 0.000 0.483 49 E N 0.157 120.408 120.200 0.085 0.000 2.051 49 E HA -0.349 4.027 4.350 0.044 0.000 0.192 49 E C 1.915 178.555 176.600 0.066 0.000 0.991 49 E CA 2.612 59.054 56.400 0.069 0.000 0.799 49 E CB -0.270 29.481 29.700 0.085 0.000 0.748 49 E HN -0.493 7.941 8.360 0.122 0.000 0.449 50 R N -3.230 117.332 120.500 0.103 0.000 2.075 50 R HA -0.079 4.296 4.340 0.059 0.000 0.226 50 R C 2.138 178.474 176.300 0.060 0.000 1.114 50 R CA 1.751 57.901 56.100 0.084 0.000 0.972 50 R CB 0.475 30.837 30.300 0.103 0.000 0.869 50 R HN -0.375 7.990 8.270 0.157 0.000 0.437 51 Q N -3.504 116.333 119.800 0.061 0.000 2.194 51 Q HA 0.188 4.543 4.340 0.025 0.000 0.214 51 Q C 0.001 175.964 176.000 -0.063 0.000 0.838 51 Q CA -0.859 54.955 55.803 0.018 0.000 0.972 51 Q CB 0.680 29.480 28.738 0.103 0.000 1.131 51 Q HN -0.030 8.296 8.270 0.093 0.000 0.498 52 G N -0.058 108.708 108.800 -0.057 0.000 2.291 52 G HA2 -0.400 3.539 3.960 -0.035 0.000 0.271 52 G HA3 -0.400 3.535 3.960 -0.042 0.000 0.271 52 G C -1.384 173.465 174.900 -0.086 0.000 1.099 52 G CA 0.433 45.499 45.100 -0.055 0.000 0.919 52 G HN -0.424 7.798 8.290 -0.026 0.052 0.496 53 L N -3.047 118.104 121.223 -0.120 0.000 2.309 53 L HA 0.317 4.592 4.340 -0.107 0.000 0.261 53 L C -0.962 175.859 176.870 -0.083 0.000 1.021 53 L CA -2.325 52.433 54.840 -0.136 0.000 0.823 53 L CB 2.910 44.805 42.059 -0.275 0.000 1.366 53 L HN -0.967 7.193 8.230 -0.116 0.000 0.423 54 S N 0.210 115.874 115.700 -0.060 0.000 2.462 54 S HA 0.232 4.683 4.470 -0.032 0.000 0.294 54 S C 0.731 175.310 174.600 -0.034 0.000 1.144 54 S CA -0.978 57.200 58.200 -0.037 0.000 1.088 54 S CB 1.036 64.221 63.200 -0.025 0.000 1.009 54 S HN -0.032 8.243 8.310 -0.060 0.000 0.484 55 M N 6.708 126.290 119.600 -0.030 0.000 2.213 55 M HA -0.227 4.229 4.480 -0.039 0.000 0.263 55 M C 0.982 177.254 176.300 -0.047 0.000 1.062 55 M CA 3.414 58.690 55.300 -0.040 0.000 1.105 55 M CB -0.125 32.450 32.600 -0.041 0.000 1.385 55 M HN 0.730 9.005 8.290 -0.025 0.000 0.417 56 R N -3.907 116.574 120.500 -0.031 0.000 2.276 56 R HA -0.168 4.151 4.340 -0.035 0.000 0.203 56 R C 0.722 177.018 176.300 -0.008 0.000 1.017 56 R CA 1.942 58.028 56.100 -0.024 0.000 1.010 56 R CB -0.865 29.424 30.300 -0.017 0.000 0.900 56 R HN 0.054 8.309 8.270 -0.026 0.000 0.469 57 Q N -3.348 116.450 119.800 -0.003 0.000 2.398 57 Q HA 0.045 4.398 4.340 0.022 0.000 0.204 57 Q C -0.707 175.316 176.000 0.038 0.000 0.932 57 Q CA 0.312 56.124 55.803 0.014 0.000 0.916 57 Q CB 1.079 29.817 28.738 -0.000 0.000 1.024 57 Q HN -0.512 7.590 8.270 -0.013 0.160 0.504 58 I N -7.104 113.489 120.570 0.038 0.000 2.530 58 I HA 0.637 5.018 4.170 0.140 -0.126 0.297 58 I C -1.377 174.780 176.117 0.068 0.000 1.011 58 I CA -1.592 59.771 61.300 0.104 0.000 1.107 58 I CB 2.681 40.779 38.000 0.163 0.000 1.285 58 I HN -1.045 7.132 8.210 0.006 0.037 0.436 59 R N 0.586 121.188 120.500 0.170 0.000 2.725 59 R HA 0.433 4.716 4.340 -0.095 0.000 0.277 59 R C -2.053 174.462 176.300 0.358 0.000 0.987 59 R CA -2.646 53.520 56.100 0.110 0.000 0.901 59 R CB 4.418 34.782 30.300 0.106 0.000 1.207 59 R HN 0.257 8.688 8.270 0.267 0.000 0.463 60 F N -0.128 119.891 119.950 0.116 0.000 2.458 60 F HA 0.922 5.695 4.527 0.146 -0.159 0.330 60 F C -0.020 175.848 175.800 0.112 0.000 1.082 60 F CA -3.160 54.912 58.000 0.120 0.000 0.995 60 F CB 2.193 41.246 39.000 0.088 0.000 1.170 60 F HN 0.612 8.975 8.300 0.105 0.000 0.478 61 R N -1.494 119.195 120.500 0.316 0.000 2.795 61 R HA 0.654 5.257 4.340 0.202 -0.142 0.275 61 R C -2.229 174.217 176.300 0.243 0.000 0.981 61 R CA -1.424 54.806 56.100 0.217 0.000 0.917 61 R CB 4.568 34.955 30.300 0.145 0.000 1.202 61 R HN 1.047 9.384 8.270 0.291 0.107 0.469 62 F N 1.922 121.908 119.950 0.060 0.000 2.500 62 F HA 0.355 4.899 4.527 0.027 0.000 0.349 62 F C -1.040 174.776 175.800 0.027 0.000 1.127 62 F CA -2.014 56.007 58.000 0.035 0.000 0.998 62 F CB 3.029 42.046 39.000 0.029 0.000 1.237 62 F HN 0.691 9.122 8.300 0.218 0.000 0.439 63 D N 8.852 128.892 120.400 -0.600 0.000 2.697 63 D HA -0.289 4.151 4.640 -0.333 0.000 0.235 63 D C 0.266 176.418 176.300 -0.247 0.000 1.167 63 D CA 1.036 54.737 54.000 -0.498 0.000 0.656 63 D CB -0.311 40.025 40.800 -0.775 0.000 1.025 63 D HN 0.639 8.746 8.370 -0.438 0.000 0.419 64 G N -3.996 104.727 108.800 -0.129 0.000 2.159 64 G HA2 -0.348 3.577 3.960 -0.057 0.000 0.256 64 G HA3 -0.348 3.564 3.960 -0.080 0.000 0.256 64 G C -1.004 173.868 174.900 -0.046 0.000 0.977 64 G CA -0.112 44.943 45.100 -0.075 0.000 0.652 64 G HN 0.225 8.452 8.290 -0.104 0.000 0.531 65 Q N 0.259 120.047 119.800 -0.020 0.000 2.322 65 Q HA 0.379 4.727 4.340 0.012 0.000 0.265 65 Q C -2.537 173.505 176.000 0.069 0.000 0.985 65 Q CA -3.508 52.312 55.803 0.029 0.000 0.849 65 Q CB 0.906 29.686 28.738 0.070 0.000 1.274 65 Q HN -0.451 7.610 8.270 -0.043 0.183 0.449 66 P HA -0.119 4.357 4.420 0.093 0.000 0.265 66 P C -0.800 176.557 177.300 0.096 0.000 1.193 66 P CA 0.558 63.701 63.100 0.073 0.000 0.765 66 P CB 0.195 31.918 31.700 0.037 0.000 0.823 67 I N -1.098 119.547 120.570 0.125 0.000 2.474 67 I HA 0.458 4.812 4.170 0.087 -0.131 0.294 67 I C -1.815 174.346 176.117 0.074 0.000 1.005 67 I CA -1.725 59.644 61.300 0.114 0.000 1.113 67 I CB 3.602 41.695 38.000 0.155 0.000 1.289 67 I HN -0.178 8.122 8.210 0.150 0.000 0.436 68 N N 4.641 123.362 118.700 0.035 0.000 2.432 68 N HA 0.357 5.087 4.740 -0.016 0.000 0.292 68 N C 0.881 176.377 175.510 -0.023 0.000 1.193 68 N CA -1.508 51.541 53.050 -0.002 0.000 0.878 68 N CB 2.566 41.053 38.487 -0.001 0.000 1.252 68 N HN 0.493 9.312 8.380 0.036 -0.417 0.520 69 E N 0.421 120.589 120.200 -0.053 0.000 2.204 69 E HA -0.258 4.042 4.350 -0.083 0.000 0.195 69 E C 1.245 177.823 176.600 -0.037 0.000 0.990 69 E CA 3.544 59.905 56.400 -0.064 0.000 0.821 69 E CB -0.124 29.530 29.700 -0.076 0.000 0.750 69 E HN 0.751 9.077 8.360 -0.057 0.000 0.477 70 T N -3.283 111.257 114.554 -0.023 0.000 3.085 70 T HA -0.147 4.195 4.350 -0.014 0.000 0.263 70 T C 0.308 175.004 174.700 -0.006 0.000 1.127 70 T CA 1.672 63.764 62.100 -0.014 0.000 1.103 70 T CB -0.354 68.507 68.868 -0.012 0.000 0.921 70 T HN -0.226 7.981 8.240 -0.024 0.019 0.510 71 D N 2.070 122.468 120.400 -0.003 0.000 2.377 71 D HA 0.180 4.822 4.640 0.002 0.000 0.245 71 D C -0.960 175.339 176.300 -0.002 0.000 1.196 71 D CA 0.500 54.502 54.000 0.003 0.000 0.962 71 D CB 1.170 41.979 40.800 0.015 0.000 1.127 71 D HN -0.149 8.045 8.370 -0.004 0.173 0.471 72 T N -7.381 107.169 114.554 -0.007 0.000 2.821 72 T HA 0.525 4.865 4.350 -0.017 0.000 0.306 72 T C -1.822 172.858 174.700 -0.033 0.000 1.313 72 T CA -2.673 59.419 62.100 -0.014 0.000 1.012 72 T CB 1.990 70.860 68.868 0.002 0.000 1.298 72 T HN -0.256 7.979 8.240 -0.008 0.000 0.502 73 P HA -0.189 4.184 4.420 -0.079 0.000 0.218 73 P C 0.047 177.317 177.300 -0.051 0.000 1.149 73 P CA 2.744 65.807 63.100 -0.061 0.000 0.817 73 P CB -0.109 31.552 31.700 -0.065 0.000 0.785 74 A N -2.860 119.944 122.820 -0.027 0.000 1.873 74 A HA -0.294 4.015 4.320 -0.019 0.000 0.215 74 A C 2.025 179.597 177.584 -0.020 0.000 1.186 74 A CA 2.728 54.756 52.037 -0.015 0.000 0.616 74 A CB -0.655 18.351 19.000 0.010 0.000 0.823 74 A HN -0.440 7.685 8.150 -0.017 0.015 0.442 75 Q N -2.107 117.683 119.800 -0.018 0.000 2.083 75 Q HA -0.231 4.104 4.340 -0.009 0.000 0.198 75 Q C 2.226 178.208 176.000 -0.029 0.000 0.969 75 Q CA 2.195 57.989 55.803 -0.015 0.000 0.838 75 Q CB 0.413 29.148 28.738 -0.005 0.000 0.900 75 Q HN -0.411 7.851 8.270 -0.013 0.000 0.436 76 L N -3.487 117.702 121.223 -0.057 0.000 2.558 76 L HA -0.056 4.239 4.340 -0.074 0.000 0.225 76 L C -1.058 175.717 176.870 -0.159 0.000 1.128 76 L CA -0.028 54.747 54.840 -0.108 0.000 0.868 76 L CB 0.587 42.559 42.059 -0.146 0.000 1.006 76 L HN -0.176 8.022 8.230 -0.054 0.000 0.454 77 E N -4.724 115.411 120.200 -0.109 0.000 2.442 77 E HA -0.419 3.947 4.350 -0.067 -0.056 0.256 77 E C -0.710 175.812 176.600 -0.130 0.000 1.095 77 E CA 0.638 56.981 56.400 -0.096 0.000 0.747 77 E CB -3.258 26.402 29.700 -0.067 0.000 1.310 77 E HN -0.544 7.602 8.360 -0.077 0.168 0.396 78 M N -1.623 117.892 119.600 -0.141 0.000 2.252 78 M HA -0.267 4.269 4.480 -0.195 -0.173 0.333 78 M C 0.337 176.586 176.300 -0.085 0.000 1.111 78 M CA 1.900 57.116 55.300 -0.140 0.000 1.140 78 M CB 0.848 33.375 32.600 -0.122 0.000 1.538 78 M HN -0.494 7.721 8.290 -0.125 0.000 0.448 79 E N 0.804 120.961 120.200 -0.071 0.000 2.330 79 E HA 0.023 4.353 4.350 -0.033 0.000 0.256 79 E C 0.781 177.367 176.600 -0.024 0.000 1.146 79 E CA -0.838 55.539 56.400 -0.039 0.000 0.945 79 E CB 1.097 30.780 29.700 -0.028 0.000 1.182 79 E HN 0.020 8.696 8.360 -0.086 -0.367 0.480 80 D N -2.035 118.359 120.400 -0.011 0.000 2.221 80 D HA -0.300 4.342 4.640 0.004 0.000 0.204 80 D C -0.107 176.193 176.300 0.001 0.000 0.982 80 D CA 2.547 56.546 54.000 -0.001 0.000 0.857 80 D CB 0.021 40.822 40.800 0.002 0.000 0.934 80 D HN 0.321 8.685 8.370 -0.010 0.000 0.475 81 E N -1.482 118.715 120.200 -0.005 0.000 3.132 81 E HA 0.126 4.609 4.350 -0.001 -0.134 0.241 81 E C -1.839 174.756 176.600 -0.008 0.000 1.196 81 E CA -1.160 55.237 56.400 -0.004 0.000 0.869 81 E CB 0.683 30.381 29.700 -0.004 0.000 1.387 81 E HN -0.434 7.864 8.360 -0.009 0.056 0.393 82 D N 3.157 123.547 120.400 -0.016 0.000 2.354 82 D HA 0.037 4.664 4.640 -0.023 0.000 0.247 82 D C -0.946 175.347 176.300 -0.012 0.000 1.138 82 D CA 0.230 54.213 54.000 -0.028 0.000 0.958 82 D CB 2.358 43.114 40.800 -0.073 0.000 1.144 82 D HN 0.012 8.375 8.370 -0.013 0.000 0.458 83 T N 2.329 116.888 114.554 0.008 0.000 2.890 83 T HA 0.517 5.029 4.350 -0.012 -0.169 0.295 83 T C -1.366 173.369 174.700 0.058 0.000 0.993 83 T CA -0.523 61.589 62.100 0.021 0.000 0.979 83 T CB 1.721 70.611 68.868 0.037 0.000 0.967 83 T HN 0.088 8.338 8.240 0.017 0.000 0.441 84 I N 6.359 126.918 120.570 -0.018 0.000 2.530 84 I HA 0.248 4.493 4.170 0.125 0.000 0.297 84 I C -2.429 173.626 176.117 -0.104 0.000 1.011 84 I CA -2.617 58.663 61.300 -0.035 0.000 1.107 84 I CB 2.494 40.394 38.000 -0.167 0.000 1.285 84 I HN 0.883 9.050 8.210 -0.072 0.000 0.436 85 D N 5.225 125.615 120.400 -0.016 0.000 2.252 85 D HA 0.790 5.601 4.640 -0.027 -0.186 0.245 85 D C -0.915 175.418 176.300 0.056 0.000 1.009 85 D CA -1.107 52.899 54.000 0.009 0.000 0.870 85 D CB 4.133 44.972 40.800 0.065 0.000 1.251 85 D HN 0.070 8.486 8.370 0.075 0.000 0.460 86 V N 0.800 120.781 119.914 0.111 0.000 2.555 86 V HA 0.485 4.997 4.120 0.395 -0.156 0.302 86 V C -1.781 174.478 176.094 0.276 0.000 1.038 86 V CA -1.227 61.229 62.300 0.260 0.000 0.887 86 V CB 1.990 33.991 31.823 0.296 0.000 0.991 86 V HN 0.005 8.241 8.190 0.076 0.000 0.434 87 F N 5.531 125.586 119.950 0.175 0.000 2.532 87 F HA 0.314 5.051 4.527 0.097 -0.152 0.321 87 F C -2.068 173.800 175.800 0.115 0.000 1.089 87 F CA -2.368 55.702 58.000 0.117 0.000 0.926 87 F CB 4.874 43.926 39.000 0.087 0.000 1.168 87 F HN 0.490 9.061 8.300 0.451 0.000 0.459 88 Q N 6.322 126.088 119.800 -0.056 0.000 2.294 88 Q HA 0.244 4.786 4.340 0.100 -0.142 0.257 88 Q C -1.185 174.934 176.000 0.198 0.000 0.955 88 Q CA -0.292 55.536 55.803 0.042 0.000 0.936 88 Q CB 1.388 30.075 28.738 -0.085 0.000 1.188 88 Q HN 0.080 8.271 8.270 -0.641 -0.306 0.420 89 Q N 6.033 125.946 119.800 0.188 0.000 2.340 89 Q HA 0.229 4.738 4.340 0.281 0.000 0.268 89 Q C -1.584 174.482 176.000 0.110 0.000 1.031 89 Q CA -1.175 54.747 55.803 0.199 0.000 0.804 89 Q CB 2.647 31.487 28.738 0.170 0.000 1.286 89 Q HN 0.357 8.708 8.270 0.135 0.000 0.448 90 Q N 5.347 125.207 119.800 0.099 0.000 2.323 90 Q HA 0.037 4.407 4.340 0.051 0.000 0.257 90 Q C 0.234 176.258 176.000 0.041 0.000 1.022 90 Q CA 0.658 56.497 55.803 0.061 0.000 0.919 90 Q CB 0.297 29.071 28.738 0.059 0.000 1.220 90 Q HN 0.410 8.755 8.270 0.126 0.000 0.427 91 T N 5.887 120.459 114.554 0.029 0.000 3.069 91 T HA 0.136 4.497 4.350 0.017 0.000 0.252 91 T C 0.400 175.107 174.700 0.012 0.000 1.053 91 T CA -0.705 61.405 62.100 0.018 0.000 0.964 91 T CB 0.236 69.112 68.868 0.013 0.000 1.005 91 T HN 0.575 8.832 8.240 0.028 0.000 0.532 92 G N 0.668 109.475 108.800 0.013 0.000 2.162 92 G HA2 -0.162 3.805 3.960 0.011 0.000 0.260 92 G HA3 -0.162 3.803 3.960 0.008 0.000 0.260 92 G C -0.879 174.025 174.900 0.006 0.000 0.976 92 G CA -0.022 45.084 45.100 0.009 0.000 0.655 92 G HN -0.179 8.121 8.290 0.017 0.000 0.533 93 G N 0.000 108.803 108.800 0.005 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 93 G CA 0.000 45.102 45.100 0.003 0.000 0.502 93 G HN 0.000 8.234 8.290 0.007 0.060 0.925